View source for Nitrogen.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=      2796.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
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 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
                11-Feb-2019 
 ******************************************
 %chk=C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk
 Default route:  MaxDisk=10GB
 ----------------------------------------------------------------------
 # opt freq ccsd/6-31g(d,p) geom=connectivity integral=grid=ultrafine p
 op=full
 ----------------------------------------------------------------------
 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1,75=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 8/6=4,9=120000,10=2/1,4;
 9/5=7,15=1/13;
 11/28=-8,29=200,42=3/11;
 10/5=6/2;
 6/7=3/1;
 7/12=7/1,2,3,16;
 1/18=20,19=15/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 8/6=4,9=120000,10=2/1,4;
 9/5=7,15=1/13;
 11/28=-8,29=200,42=3/11;
 10/5=6/2;
 7/12=7/1,2,3,16;
 1/18=20,19=15/3(-9);
 2/9=110/2;
 6/7=3/1;
 99//99;
 ----------
 MYS n2 opt
 ----------
 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-07
 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 1 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=  205 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  205 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=959871.
 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(RHF) =  -108.943301366     A.U. after    8 cycles
            NFock=  8  Conv=0.90D-08     -V/T= 2.0043
 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2 UseB2=F ITyADJ=14
 ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Range of M.O.s used for correlation:     3    30
 NBasis=    30 NAE=     7 NBE=     7 NFC=     2 NFV=     0
 NROrb=     28 NOA=     5 NOB=     5 NVA=    23 NVB=    23
 Semi-Direct transformation.
 ModeAB=           4 MOrb=             5 LenV=     805133817
 LASXX=         6196 LTotXX=        6196 LenRXX=       13293
 LTotAB=        7097 MaxLAS=       41160 LenRXY=           0
 NonZer=       19489 LenScr=      785920 LnRSAI=       41160
 LnScr1=      785920 LExtra=      188587 Total=      1814880
 MaxDsk=  1342177280 SrtSym=           T ITran=            4
 JobTyp=0 Pass  1:  I=   1 to   5.
 (rs|ai) integrals will be sorted in core.
 Spin components of T(2) and E(2):
     alpha-alpha T2 =       0.1417607667D-01 E2=     -0.4102699349D-01
     alpha-beta  T2 =       0.7825564529D-01 E2=     -0.2261878021D+00
     beta-beta   T2 =       0.1417607667D-01 E2=     -0.4102699349D-01
 ANorm=    0.1051954276D+01
 E2 =    -0.3082417890D+00 EUMP2 =    -0.10925154315487D+03
 Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=932227.
 Iterations=  50 Convergence= 0.100D-07
 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 MP4(R+Q)=  0.59566420D-02
 E3=        0.43813793D-02        EUMP3=      -0.10924716178D+03
 E4(DQ)=   -0.44860537D-02        UMP4(DQ)=   -0.10925164783D+03
 E4(SDQ)=  -0.86218704D-02        UMP4(SDQ)=  -0.10925578365D+03
 DE(Corr)= -0.29775499     E(Corr)=     -109.24105636    
 NORM(A)=   0.10492980D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.30935184     E(CORR)=     -109.25265321     Delta=-1.16D-02
 NORM(A)=   0.10547379D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31018939     E(CORR)=     -109.25349075     Delta=-8.38D-04
 NORM(A)=   0.10557910D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31104390     E(CORR)=     -109.25434527     Delta=-8.55D-04
 NORM(A)=   0.10561146D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31114155     E(CORR)=     -109.25444292     Delta=-9.76D-05
 NORM(A)=   0.10561308D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31114678     E(CORR)=     -109.25444815     Delta=-5.23D-06
 NORM(A)=   0.10561288D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31114691     E(CORR)=     -109.25444827     Delta=-1.21D-07
 NORM(A)=   0.10561304D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31114686     E(CORR)=     -109.25444822     Delta= 4.83D-08
 NORM(A)=   0.10561301D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31114692     E(CORR)=     -109.25444828     Delta=-5.95D-08
 NORM(A)=   0.10561301D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31114689     E(CORR)=     -109.25444826     Delta= 2.33D-08
 NORM(A)=   0.10561301D+01
 Iteration Nr.  11
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31114689     E(CORR)=     -109.25444826     Delta= 1.57D-10
 NORM(A)=   0.10561301D+01
 Dominant configurations:
 ***********************
 Spin Case        I    J    A    B          Value
   ABAB           7    7    8    8      -0.102220D+00
   ABAB           6    6    9    9      -0.102220D+00
 Largest amplitude= 1.02D-01

 Z-AMPLITUDE ITERATIONS

 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30223570D+00          E(Z)=    -0.10924553707D+03
 NORM(A)=   0.10561302D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30223573D+00          E(Z)=    -0.10924553710D+03
 NORM(A)=   0.10561308D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30223587D+00          E(Z)=    -0.10924553724D+03
 NORM(A)=   0.10561312D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30223597D+00          E(Z)=    -0.10924553734D+03
 NORM(A)=   0.10561315D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30223605D+00          E(Z)=    -0.10924553742D+03
 NORM(A)=   0.10517763D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30114339D+00          E(Z)=    -0.10924444476D+03
 NORM(A)=   0.10517806D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30114144D+00          E(Z)=    -0.10924444280D+03
 NORM(A)=   0.10517815D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30114169D+00          E(Z)=    -0.10924444305D+03
 NORM(A)=   0.10517820D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30114176D+00          E(Z)=    -0.10924444312D+03
 NORM(A)=   0.10517821D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30114176D+00          E(Z)=    -0.10924444312D+03
 NORM(A)=   0.10517821D+01
 Discarding MO integrals.
          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=942691.
          There are     1 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=     1.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.29D-03 Max=5.11D-02 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.57D-03 Max=1.40D-02 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.89D-04 Max=1.16D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.41D-05 Max=1.80D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.56D-06 Max=8.24D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.19D-07 Max=6.35D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.23D-09 Max=2.52D-08 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.01D-10 Max=1.10D-09 NDo=     1
 LinEq1:  Iter=  8 NonCon=     0 RMS=8.20D-12 Max=4.58D-11 NDo=     1
 Linear equations converged to 1.000D-10 1.000D-09 after     8 iterations.
 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) (SGG) (PIU) (PIU)
       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 --  -15.69487 -15.69134  -1.47805  -0.77442  -0.63050
 Alpha  occ. eigenvalues --   -0.61419  -0.61419
 Alpha virt. eigenvalues --    0.17344   0.17344   0.58715   0.77276   0.83493
 Alpha virt. eigenvalues --    0.83493   0.83817   1.01613   1.01613   1.07715
 Alpha virt. eigenvalues --    1.49791   1.71598   1.71598   1.85933   1.85933
 Alpha virt. eigenvalues --    2.26305   2.26305   2.73830   2.95012   2.95012
 Alpha virt. eigenvalues --    3.24429   3.68102   3.99532
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                       (SGG)--O  (SGU)--O  (SGG)--O  (SGU)--O  (SGG)--O
     Eigenvalues --   -15.69487 -15.69134  -1.47805  -0.77442  -0.63050
   1 1   N  1S          0.70337   0.70398  -0.15983  -0.14624  -0.05499
   2        2S          0.01689   0.01727   0.33712   0.33164   0.10706
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
   5        2PZ        -0.00145  -0.00235  -0.22142   0.22243   0.45846
   6        3S          0.00029  -0.00107   0.18383   0.48868   0.33302
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00044   0.00040  -0.03411   0.08038   0.20193
  10        4XX        -0.00269  -0.00260  -0.01167   0.00159   0.00681
  11        4YY        -0.00269  -0.00260  -0.01167   0.00159   0.00681
  12        4ZZ        -0.00206  -0.00067   0.03074  -0.01744  -0.02996
  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          0.70337  -0.70398  -0.15983   0.14624  -0.05499
  17        2S          0.01689  -0.01727   0.33712  -0.33164   0.10706
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00145  -0.00235   0.22142   0.22243  -0.45846
  21        3S          0.00029   0.00107   0.18383  -0.48868   0.33302
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        3PZ        -0.00044   0.00040   0.03411   0.08038  -0.20193
  25        4XX        -0.00269   0.00260  -0.01167  -0.00159   0.00681
  26        4YY        -0.00269   0.00260  -0.01167  -0.00159   0.00681
  27        4ZZ        -0.00206   0.00067   0.03074   0.01744  -0.02996
  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
                           6         7         8         9        10
                       (PIU)--O  (PIU)--O  (PIG)--V  (PIG)--V  (SGU)--V
     Eigenvalues --    -0.61419  -0.61419   0.17344   0.17344   0.58715
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000  -0.09183
   2        2S          0.00000   0.00000   0.00000   0.00000   0.20488
   3        2PX         0.43393   0.00000   0.00000   0.43293   0.00000
   4        2PY         0.00000   0.43393   0.43293   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000  -0.05520
   6        3S          0.00000   0.00000   0.00000   0.00000   4.23000
   7        3PX         0.24771   0.00000   0.00000   0.68524   0.00000
   8        3PY         0.00000   0.24771   0.68524   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000  -2.78000
  10        4XX         0.00000   0.00000   0.00000   0.00000  -0.00322
  11        4YY         0.00000   0.00000   0.00000   0.00000  -0.00322
  12        4ZZ         0.00000   0.00000   0.00000   0.00000   0.08539
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ        -0.04785   0.00000   0.00000   0.01341   0.00000
  15        4YZ         0.00000  -0.04785   0.01341   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.09183
  17        2S          0.00000   0.00000   0.00000   0.00000  -0.20488
  18        2PX         0.43393   0.00000   0.00000  -0.43293   0.00000
  19        2PY         0.00000   0.43393  -0.43293   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000  -0.05520
  21        3S          0.00000   0.00000   0.00000   0.00000  -4.23000
  22        3PX         0.24771   0.00000   0.00000  -0.68524   0.00000
  23        3PY         0.00000   0.24771  -0.68524   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -2.78000
  25        4XX         0.00000   0.00000   0.00000   0.00000   0.00322
  26        4YY         0.00000   0.00000   0.00000   0.00000   0.00322
  27        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.08539
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.04785   0.00000   0.00000   0.01341   0.00000
  30        4YZ         0.00000   0.04785   0.01341   0.00000   0.00000
                          11        12        13        14        15
                       (SGG)--V  (PIU)--V  (PIU)--V  (SGG)--V  (PIG)--V
     Eigenvalues --     0.77276   0.83493   0.83493   0.83817   1.01613
   1 1   N  1S          0.02952   0.00000   0.00000   0.00755   0.00000
   2        2S          0.53694   0.00000   0.00000  -0.65417   0.00000
   3        2PX         0.00000   0.00000   0.63178   0.00000  -0.72776
   4        2PY         0.00000   0.63178   0.00000   0.00000   0.00000
   5        2PZ        -0.31591   0.00000   0.00000  -0.41733   0.00000
   6        3S         -0.43724   0.00000   0.00000   1.01144   0.00000
   7        3PX         0.00000   0.00000  -0.61953   0.00000   1.17440
   8        3PY         0.00000  -0.61953   0.00000   0.00000   0.00000
   9        3PZ         0.85345   0.00000   0.00000   0.48146   0.00000
  10        4XX         0.07507   0.00000   0.00000  -0.15943   0.00000
  11        4YY         0.07507   0.00000   0.00000  -0.15943   0.00000
  12        4ZZ         0.17180   0.00000   0.00000  -0.16840   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.10116   0.00000  -0.07445
  15        4YZ         0.00000  -0.10116   0.00000   0.00000   0.00000
  16 2   N  1S          0.02952   0.00000   0.00000   0.00755   0.00000
  17        2S          0.53694   0.00000   0.00000  -0.65417   0.00000
  18        2PX         0.00000   0.00000   0.63178   0.00000   0.72776
  19        2PY         0.00000   0.63178   0.00000   0.00000   0.00000
  20        2PZ         0.31591   0.00000   0.00000   0.41733   0.00000
  21        3S         -0.43724   0.00000   0.00000   1.01144   0.00000
  22        3PX         0.00000   0.00000  -0.61953   0.00000  -1.17440
  23        3PY         0.00000  -0.61953   0.00000   0.00000   0.00000
  24        3PZ        -0.85345   0.00000   0.00000  -0.48146   0.00000
  25        4XX         0.07507   0.00000   0.00000  -0.15943   0.00000
  26        4YY         0.07507   0.00000   0.00000  -0.15943   0.00000
  27        4ZZ         0.17180   0.00000   0.00000  -0.16840   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.10116   0.00000  -0.07445
  30        4YZ         0.00000   0.10116   0.00000   0.00000   0.00000
                          16        17        18        19        20
                       (PIG)--V  (SGU)--V  (SGU)--V  (DLTG)--  (DLTG)--
     Eigenvalues --     1.01613   1.07715   1.49791   1.71598   1.71598
   1 1   N  1S          0.00000  -0.08319  -0.01254   0.00000   0.00000
   2        2S          0.00000  -0.41606  -1.21465   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        2PY        -0.72776   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000  -0.64303   0.35069   0.00000   0.00000
   6        3S          0.00000   2.60541   6.78255   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   8        3PY         1.17440   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000  -0.64632  -3.08114   0.00000   0.00000
  10        4XX         0.00000  -0.04600  -0.26505   0.00000   0.56324
  11        4YY         0.00000  -0.04600  -0.26505   0.00000  -0.56324
  12        4ZZ         0.00000  -0.36206   0.09635   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        -0.07445   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.08319   0.01254   0.00000   0.00000
  17        2S          0.00000   0.41606   1.21465   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.72776   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000  -0.64303   0.35069   0.00000   0.00000
  21        3S          0.00000  -2.60541  -6.78255   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        3PY        -1.17440   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000  -0.64632  -3.08114   0.00000   0.00000
  25        4XX         0.00000   0.04600   0.26505   0.00000   0.56324
  26        4YY         0.00000   0.04600   0.26505   0.00000  -0.56324
  27        4ZZ         0.00000   0.36206  -0.09635   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        -0.07445   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
                       (PIU)--V  (PIU)--V  (DLTU)--  (DLTU)--  (SGG)--V
     Eigenvalues --     1.85933   1.85933   2.26305   2.26305   2.73830
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   0.13362
   2        2S          0.00000   0.00000   0.00000   0.00000   0.32340
   3        2PX         0.00000   0.29465   0.00000   0.00000   0.00000
   4        2PY         0.29465   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000  -0.33321
   6        3S          0.00000   0.00000   0.00000   0.00000  -0.53544
   7        3PX         0.00000  -0.07181   0.00000   0.00000   0.00000
   8        3PY        -0.07181   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.57010
  10        4XX         0.00000   0.00000   0.00000   0.67711   0.68330
  11        4YY         0.00000   0.00000   0.00000  -0.67711   0.68330
  12        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.55105
  13        4XY         0.00000   0.00000   0.78186   0.00000   0.00000
  14        4XZ         0.00000   0.59593   0.00000   0.00000   0.00000
  15        4YZ         0.59593   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.13362
  17        2S          0.00000   0.00000   0.00000   0.00000   0.32340
  18        2PX         0.00000   0.29465   0.00000   0.00000   0.00000
  19        2PY         0.29465   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.33321
  21        3S          0.00000   0.00000   0.00000   0.00000  -0.53544
  22        3PX         0.00000  -0.07181   0.00000   0.00000   0.00000
  23        3PY        -0.07181   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -0.57010
  25        4XX         0.00000   0.00000   0.00000  -0.67711   0.68330
  26        4YY         0.00000   0.00000   0.00000   0.67711   0.68330
  27        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.55105
  28        4XY         0.00000   0.00000  -0.78186   0.00000   0.00000
  29        4XZ         0.00000  -0.59593   0.00000   0.00000   0.00000
  30        4YZ        -0.59593   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
                       (PIG)--V  (PIG)--V  (SGU)--V  (SGG)--V  (SGU)--V
     Eigenvalues --     2.95012   2.95012   3.24429   3.68102   3.99532
   1 1   N  1S          0.00000   0.00000  -0.00001  -0.23808  -0.35349
   2        2S          0.00000   0.00000   0.54100   1.30939   0.54425
   3        2PX        -0.27066   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000  -0.27066   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -1.15137  -0.14165   0.45097
   6        3S          0.00000   0.00000   3.13606   0.78791   3.91899
   7        3PX        -0.47241   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000  -0.47241   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -1.64193   0.06535  -1.21669
  10        4XX         0.00000   0.00000  -0.51168  -0.77667  -1.07069
  11        4YY         0.00000   0.00000  -0.51168  -0.77667  -1.07069
  12        4ZZ         0.00000   0.00000   1.31246  -1.11516  -1.21412
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         1.12152   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   1.12152   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00001  -0.23808   0.35349
  17        2S          0.00000   0.00000  -0.54100   1.30939  -0.54425
  18        2PX         0.27066   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.27066   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -1.15137   0.14165   0.45097
  21        3S          0.00000   0.00000  -3.13606   0.78791  -3.91899
  22        3PX         0.47241   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.47241   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000  -1.64193  -0.06535  -1.21669
  25        4XX         0.00000   0.00000   0.51168  -0.77667   1.07069
  26        4YY         0.00000   0.00000   0.51168  -0.77667   1.07069
  27        4ZZ         0.00000   0.00000  -1.31246  -1.11516   1.21412
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         1.12152   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   1.12152   0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   N  1S          2.08055
   2        2S         -0.16845   0.47136
   3        2PX         0.00000   0.00000   0.37658
   4        2PY         0.00000   0.00000   0.00000   0.37658
   5        2PZ        -0.05004   0.09628   0.00000   0.00000   0.61739
   6        3S         -0.23941   0.51936   0.00000   0.00000   0.44135
   7        3PX         0.00000   0.00000   0.21497   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.21497   0.00000
   9        3PZ        -0.03364   0.07358   0.00000   0.00000   0.23601
  10        4XX        -0.00492  -0.00554   0.00000   0.00000   0.01214
  11        4YY        -0.00492  -0.00554   0.00000   0.00000   0.01214
  12        4ZZ        -0.00527   0.00266   0.00000   0.00000  -0.04883
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.04153   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.04153   0.00000
  16 2   N  1S          0.01264  -0.02310   0.00000   0.00000   0.08669
  17        2S         -0.02310   0.03022   0.00000   0.00000  -0.19862
  18        2PX         0.00000   0.00000   0.37658   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.37658   0.00000
  20        2PZ        -0.08669   0.19862   0.00000   0.00000  -0.41947
  21        3S          0.04946  -0.12884   0.00000   0.00000   0.00655
  22        3PX         0.00000   0.00000   0.21497   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21497   0.00000
  24        3PZ        -0.01226   0.03308   0.00000   0.00000  -0.16450
  25        4XX         0.00333  -0.00747   0.00000   0.00000   0.01070
  26        4YY         0.00333  -0.00747   0.00000   0.00000   0.01070
  27        4ZZ        -0.01359   0.02583   0.00000   0.00000  -0.03333
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.04153   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.04153   0.00000
                           6         7         8         9        10
   6        3S          0.76701
   7        3PX         0.00000   0.12272
   8        3PY         0.00000   0.00000   0.12272
   9        3PZ         0.20051   0.00000   0.00000   0.09680
  10        4XX         0.00180   0.00000   0.00000   0.00380   0.00040
  11        4YY         0.00180   0.00000   0.00000   0.00380   0.00040
  12        4ZZ        -0.02569   0.00000   0.00000  -0.01700  -0.00117
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.02371   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000  -0.02371   0.00000   0.00000
  16 2   N  1S          0.04946   0.00000   0.00000   0.01226   0.00333
  17        2S         -0.12884   0.00000   0.00000  -0.03308  -0.00747
  18        2PX         0.00000   0.21497   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.21497   0.00000   0.00000
  20        2PZ        -0.00655   0.00000   0.00000  -0.16450  -0.01070
  21        3S         -0.18823   0.00000   0.00000   0.04339  -0.00132
  22        3PX         0.00000   0.12272   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.12272   0.00000   0.00000
  24        3PZ        -0.04339   0.00000   0.00000  -0.07096  -0.00329
  25        4XX        -0.00132   0.00000   0.00000   0.00329   0.00036
  26        4YY        -0.00132   0.00000   0.00000   0.00329   0.00036
  27        4ZZ         0.00839   0.00000   0.00000  -0.01140  -0.00106
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.02371   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.02371   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00040
  12        4ZZ        -0.00117   0.00430
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00458
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00458
  16 2   N  1S          0.00333  -0.01359   0.00000   0.00000   0.00000
  17        2S         -0.00747   0.02583   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000  -0.04153   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000  -0.04153
  20        2PZ        -0.01070   0.03333   0.00000   0.00000   0.00000
  21        3S         -0.00132   0.00839   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000  -0.02371   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000  -0.02371
  24        3PZ        -0.00329   0.01140   0.00000   0.00000   0.00000
  25        4XX         0.00036  -0.00106   0.00000   0.00000   0.00000
  26        4YY         0.00036  -0.00106   0.00000   0.00000   0.00000
  27        4ZZ        -0.00106   0.00309   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  -0.00458   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.00458
                          16        17        18        19        20
  16 2   N  1S          2.08055
  17        2S         -0.16845   0.47136
  18        2PX         0.00000   0.00000   0.37658
  19        2PY         0.00000   0.00000   0.00000   0.37658
  20        2PZ         0.05004  -0.09628   0.00000   0.00000   0.61739
  21        3S         -0.23941   0.51936   0.00000   0.00000  -0.44135
  22        3PX         0.00000   0.00000   0.21497   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21497   0.00000
  24        3PZ         0.03364  -0.07358   0.00000   0.00000   0.23601
  25        4XX        -0.00492  -0.00554   0.00000   0.00000  -0.01214
  26        4YY        -0.00492  -0.00554   0.00000   0.00000  -0.01214
  27        4ZZ        -0.00527   0.00266   0.00000   0.00000   0.04883
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.04153   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.04153   0.00000
                          21        22        23        24        25
  21        3S          0.76701
  22        3PX         0.00000   0.12272
  23        3PY         0.00000   0.00000   0.12272
  24        3PZ        -0.20051   0.00000   0.00000   0.09680
  25        4XX         0.00180   0.00000   0.00000  -0.00380   0.00040
  26        4YY         0.00180   0.00000   0.00000  -0.00380   0.00040
  27        4ZZ        -0.02569   0.00000   0.00000   0.01700  -0.00117
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.02371   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.02371   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00040
  27        4ZZ        -0.00117   0.00430
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00458
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00458
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   N  1S          2.08055
   2        2S         -0.03743   0.47136
   3        2PX         0.00000   0.00000   0.37658
   4        2PY         0.00000   0.00000   0.00000   0.37658
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.61739
   6        3S         -0.04115   0.40276   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.11163   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.11163   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.12256
  10        4XX        -0.00025  -0.00352   0.00000   0.00000   0.00000
  11        4YY        -0.00025  -0.00352   0.00000   0.00000   0.00000
  12        4ZZ        -0.00027   0.00169   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  -0.00056   0.00000   0.00000  -0.00446
  17        2S         -0.00056   0.00686   0.00000   0.00000   0.06065
  18        2PX         0.00000   0.00000   0.04911   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.04911   0.00000
  20        2PZ        -0.00446   0.06065   0.00000   0.00000   0.14512
  21        3S          0.00355  -0.04985   0.00000   0.00000  -0.00157
  22        3PX         0.00000   0.00000   0.05413   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.05413   0.00000
  24        3PZ        -0.00162   0.01876   0.00000   0.00000   0.01847
  25        4XX         0.00001  -0.00092   0.00000   0.00000  -0.00169
  26        4YY         0.00001  -0.00092   0.00000   0.00000  -0.00169
  27        4ZZ        -0.00170   0.01231   0.00000   0.00000   0.01462
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.01231   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.01231   0.00000
                           6         7         8         9        10
   6        3S          0.76701
   7        3PX         0.00000   0.12272
   8        3PY         0.00000   0.00000   0.12272
   9        3PZ         0.00000   0.00000   0.00000   0.09680
  10        4XX         0.00121   0.00000   0.00000   0.00000   0.00040
  11        4YY         0.00121   0.00000   0.00000   0.00000   0.00013
  12        4ZZ        -0.01722   0.00000   0.00000   0.00000  -0.00039
  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          0.00355   0.00000   0.00000  -0.00162   0.00001
  17        2S         -0.04985   0.00000   0.00000   0.01876  -0.00092
  18        2PX         0.00000   0.05413   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.05413   0.00000   0.00000
  20        2PZ        -0.00157   0.00000   0.00000   0.01847  -0.00169
  21        3S         -0.11985   0.00000   0.00000  -0.02625  -0.00043
  22        3PX         0.00000   0.07813   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.07813   0.00000   0.00000
  24        3PZ        -0.02625   0.00000   0.00000  -0.00439  -0.00162
  25        4XX        -0.00043   0.00000   0.00000  -0.00162   0.00007
  26        4YY        -0.00043   0.00000   0.00000  -0.00162   0.00002
  27        4ZZ         0.00380   0.00000   0.00000   0.00477  -0.00028
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00537   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00537   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00040
  12        4ZZ        -0.00039   0.00430
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00458
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00458
  16 2   N  1S          0.00001  -0.00170   0.00000   0.00000   0.00000
  17        2S         -0.00092   0.01231   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.01231   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.01231
  20        2PZ        -0.00169   0.01462   0.00000   0.00000   0.00000
  21        3S         -0.00043   0.00380   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00537   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00537
  24        3PZ        -0.00162   0.00477   0.00000   0.00000   0.00000
  25        4XX         0.00002  -0.00028   0.00000   0.00000   0.00000
  26        4YY         0.00007  -0.00028   0.00000   0.00000   0.00000
  27        4ZZ        -0.00028   0.00146   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   0.00201   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00201
                          16        17        18        19        20
  16 2   N  1S          2.08055
  17        2S         -0.03743   0.47136
  18        2PX         0.00000   0.00000   0.37658
  19        2PY         0.00000   0.00000   0.00000   0.37658
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.61739
  21        3S         -0.04115   0.40276   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.11163   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.11163   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000   0.12256
  25        4XX        -0.00025  -0.00352   0.00000   0.00000   0.00000
  26        4YY        -0.00025  -0.00352   0.00000   0.00000   0.00000
  27        4ZZ        -0.00027   0.00169   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          0.76701
  22        3PX         0.00000   0.12272
  23        3PY         0.00000   0.00000   0.12272
  24        3PZ         0.00000   0.00000   0.00000   0.09680
  25        4XX         0.00121   0.00000   0.00000   0.00000   0.00040
  26        4YY         0.00121   0.00000   0.00000   0.00000   0.00013
  27        4ZZ        -0.01722   0.00000   0.00000   0.00000  -0.00039
  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         0.00040
  27        4ZZ        -0.00039   0.00430
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00458
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00458
     Gross orbital populations:
                           1
   1 1   N  1S          1.99644
   2        2S          0.87766
   3        2PX         0.60376
   4        2PY         0.60376
   5        2PZ         0.96941
   6        3S          0.92279
   7        3PX         0.37198
   8        3PY         0.37198
   9        3PZ         0.22586
  10        4XX        -0.00728
  11        4YY        -0.00728
  12        4ZZ         0.02241
  13        4XY         0.00000
  14        4XZ         0.02426
  15        4YZ         0.02426
  16 2   N  1S          1.99644
  17        2S          0.87766
  18        2PX         0.60376
  19        2PY         0.60376
  20        2PZ         0.96941
  21        3S          0.92279
  22        3PX         0.37198
  23        3PY         0.37198
  24        3PZ         0.22586
  25        4XX        -0.00728
  26        4YY        -0.00728
  27        4ZZ         0.02241
  28        4XY         0.00000
  29        4XZ         0.02426
  30        4YZ         0.02426
          Condensed to atoms (all electrons):
               1          2
     1  N    6.342872   0.657128
     2  N    0.657128   6.342872
 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>=             38.8079
 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=            -10.2320   YY=            -10.2320   ZZ=            -11.6872
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.4850   YY=              0.4850   ZZ=             -0.9701
   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=             -8.3295 YYYY=             -8.3295 ZZZZ=            -30.5447 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.7765 XXZZ=             -6.0765 YYZZ=             -6.0765
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.374513115468D+01 E-N=-3.028620977561D+02  KE= 1.084803918354D+02
 Symmetry AG   KE= 5.321636063774D+01
 Symmetry B1G  KE= 1.401095380575D-34
 Symmetry B2G  KE= 1.807298354243D-32
 Symmetry B3G  KE= 9.807511885449D-33
 Symmetry AU   KE= 5.333699445993D-34
 Symmetry B1U  KE= 4.878342564899D+01
 Symmetry B2U  KE= 3.240302774336D+00
 Symmetry B3U  KE= 3.240302774336D+00
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1 (SGG)--O                -15.694871         22.068817
   2 (SGU)--O                -15.691345         22.108224
   3 (SGG)--O                 -1.478050          2.528983
   4 (SGU)--O                 -0.774425          2.283489
   5 (SGG)--O                 -0.630504          2.010381
   6 (PIU)--O                 -0.614192          1.620151
   7 (PIU)--O                 -0.614192          1.620151
   8 (PIG)--V                  0.173443          1.750211
   9 (PIG)--V                  0.173443          1.750211
  10 (SGU)--V                  0.587145          1.400852
  11 (SGG)--V                  0.772757          1.448177
  12 (PIU)--V                  0.834930          2.373721
  13 (PIU)--V                  0.834930          2.373721
  14 (SGG)--V                  0.838170          2.040509
  15 (PIG)--V                  1.016131          2.989571
  16 (PIG)--V                  1.016131          2.989571
  17 (SGU)--V                  1.077155          3.169966
  18 (SGU)--V                  1.497909          3.203526
  19 (DLTG)--V                 1.715982          2.590109
  20 (DLTG)--V                 1.715982          2.590109
  21 (PIU)--V                  1.859328          3.051126
  22 (PIU)--V                  1.859328          3.051126
  23 (DLTU)--V                 2.263045          3.103336
  24 (DLTU)--V                 2.263045          3.103336
  25 (SGG)--V                  2.738298          4.143150
  26 (PIG)--V                  2.950115          3.978035
  27 (PIG)--V                  2.950115          3.978035
  28 (SGU)--V                  3.244289          6.196623
  29 (SGG)--V                  3.681024          8.428748
  30 (SGU)--V                  3.995324          9.705266
 Total kinetic energy from orbitals= 1.084803918354D+02
 Calling FoFJK, ICntrl=  10002127 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    0.067826479
      2        7           0.000000000    0.000000000   -0.067826479
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.067826479 RMS     0.039159636

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.067826479 RMS     0.067826479
 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=-2.48288923D-03 EMin= 1.85037111D+00
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.02588470 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.12D-18 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.06358   0.06783   0.00000   0.03661   0.03661   2.10019
         Item               Value     Threshold  Converged?
 Maximum Force            0.067826     0.000450     NO 
 RMS     Force            0.067826     0.000300     NO 
 Maximum Displacement     0.018303     0.001800     NO 
 RMS     Displacement     0.025885     0.001200     NO 
 Predicted change in Energy=-1.243108D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.555686
      2          7           0        0.000000    0.000000   -0.555686
 ---------------------------------------------------------------------
 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    0.555686
      2          7           0        0.000000    0.000000   -0.555686
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     58.4393582     58.4393582
 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        23.3312510110 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 1 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  6.50D-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:  "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       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=959871.
 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(RHF) =  -108.940308713     A.U. after    7 cycles
            NFock=  7  Conv=0.24D-08     -V/T= 2.0054
 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2 UseB2=F ITyADJ=14
 ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Range of M.O.s used for correlation:     3    30
 NBasis=    30 NAE=     7 NBE=     7 NFC=     2 NFV=     0
 NROrb=     28 NOA=     5 NOB=     5 NVA=    23 NVB=    23
 Semi-Direct transformation.
 ModeAB=           4 MOrb=             5 LenV=     805133817
 LASXX=         6196 LTotXX=        6196 LenRXX=       13293
 LTotAB=        7097 MaxLAS=       41160 LenRXY=           0
 NonZer=       19489 LenScr=      785920 LnRSAI=       41160
 LnScr1=      785920 LExtra=      187782 Total=      1814075
 MaxDsk=  1342177280 SrtSym=           T ITran=            4
 JobTyp=0 Pass  1:  I=   1 to   5.
 (rs|ai) integrals will be sorted in core.
 Spin components of T(2) and E(2):
     alpha-alpha T2 =       0.1483867330D-01 E2=     -0.4191983313D-01
     alpha-beta  T2 =       0.8148438911D-01 E2=     -0.2302452826D+00
     beta-beta   T2 =       0.1483867330D-01 E2=     -0.4191983313D-01
 ANorm=    0.1054116566D+01
 E2 =    -0.3140849488D+00 EUMP2 =    -0.10925439366189D+03
 Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=932227.
 Iterations=  50 Convergence= 0.100D-07
 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 MP4(R+Q)=  0.61602179D-02
 E3=        0.67356506D-02        EUMP3=      -0.10924765801D+03
 E4(DQ)=   -0.52026386D-02        UMP4(DQ)=   -0.10925286065D+03
 E4(SDQ)=  -0.97691243D-02        UMP4(SDQ)=  -0.10925742714D+03
 DE(Corr)= -0.30101629     E(Corr)=     -109.24132500    
 NORM(A)=   0.10505613D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31366067     E(CORR)=     -109.25396938     Delta=-1.26D-02
 NORM(A)=   0.10564219D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31441105     E(CORR)=     -109.25471977     Delta=-7.50D-04
 NORM(A)=   0.10575992D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31535368     E(CORR)=     -109.25566239     Delta=-9.43D-04
 NORM(A)=   0.10579791D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31546557     E(CORR)=     -109.25577428     Delta=-1.12D-04
 NORM(A)=   0.10579990D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31547181     E(CORR)=     -109.25578052     Delta=-6.24D-06
 NORM(A)=   0.10579968D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31547201     E(CORR)=     -109.25578072     Delta=-2.06D-07
 NORM(A)=   0.10579986D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31547191     E(CORR)=     -109.25578063     Delta= 9.81D-08
 NORM(A)=   0.10579983D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31547200     E(CORR)=     -109.25578071     Delta=-8.21D-08
 NORM(A)=   0.10579983D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31547197     E(CORR)=     -109.25578068     Delta= 2.86D-08
 NORM(A)=   0.10579983D+01
 Iteration Nr.  11
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31547197     E(CORR)=     -109.25578068     Delta=-3.28D-10
 NORM(A)=   0.10579983D+01
 Dominant configurations:
 ***********************
 Spin Case        I    J    A    B          Value
   ABAB           6    6    9    9      -0.106334D+00
   ABAB           7    7    8    8      -0.106334D+00
 Largest amplitude= 1.06D-01

 Z-AMPLITUDE ITERATIONS

 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30611563D+00          E(Z)=    -0.10924642435D+03
 NORM(A)=   0.10579984D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30611567D+00          E(Z)=    -0.10924642439D+03
 NORM(A)=   0.10579980D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30611557D+00          E(Z)=    -0.10924642428D+03
 NORM(A)=   0.10579987D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30611572D+00          E(Z)=    -0.10924642444D+03
 NORM(A)=   0.10579980D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30611557D+00          E(Z)=    -0.10924642429D+03
 NORM(A)=   0.10533714D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30493430D+00          E(Z)=    -0.10924524301D+03
 NORM(A)=   0.10532913D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30494404D+00          E(Z)=    -0.10924525275D+03
 NORM(A)=   0.10532989D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30494984D+00          E(Z)=    -0.10924525855D+03
 NORM(A)=   0.10533298D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30495747D+00          E(Z)=    -0.10924526618D+03
 NORM(A)=   0.10533378D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30496075D+00          E(Z)=    -0.10924526946D+03
 NORM(A)=   0.10533395D+01
 Iteration Nr.  11
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30496152D+00          E(Z)=    -0.10924527024D+03
 NORM(A)=   0.10533400D+01
 Iteration Nr.  12
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30496157D+00          E(Z)=    -0.10924527029D+03
 NORM(A)=   0.10533400D+01
 Iteration Nr.  13
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30496159D+00          E(Z)=    -0.10924527031D+03
 NORM(A)=   0.10533400D+01
 Iteration Nr.  14
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30496159D+00          E(Z)=    -0.10924527030D+03
 NORM(A)=   0.10533400D+01
 Discarding MO integrals.
          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=942691.
          There are     1 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=     1.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.59D-03 Max=5.38D-02 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.65D-03 Max=1.48D-02 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.94D-04 Max=1.20D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.46D-05 Max=1.84D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.55D-06 Max=8.24D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.25D-07 Max=6.62D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.32D-09 Max=2.59D-08 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.55D-10 Max=1.43D-09 NDo=     1
 LinEq1:  Iter=  8 NonCon=     0 RMS=2.32D-11 Max=1.31D-10 NDo=     1
 Linear equations converged to 1.000D-10 1.000D-09 after     8 iterations.
 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.
 Calling FoFJK, ICntrl=  10002127 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    0.006381661
      2        7           0.000000000    0.000000000   -0.006381661
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006381661 RMS     0.003684454

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.006381661 RMS     0.006381661
 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= -1.33D-03 DEPred=-1.24D-03 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 3.66D-02 DXNew= 5.0454D-01 1.0982D-01
 Trust test= 1.07D+00 RLast= 3.66D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1
           R1           1.67852
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    1.67852
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.67852258D+00
 Quartic linear search produced a step of  0.11235.
 Iteration  1 RMS(Cart)=  0.00290813 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.26D-19 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.10019   0.00638   0.00411   0.00000   0.00411   2.10430
         Item               Value     Threshold  Converged?
 Maximum Force            0.006382     0.000450     NO 
 RMS     Force            0.006382     0.000300     NO 
 Maximum Displacement     0.002056     0.001800     NO 
 RMS     Displacement     0.002908     0.001200     NO 
 Predicted change in Energy=-1.205033D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.556774
      2          7           0        0.000000    0.000000   -0.556774
 ---------------------------------------------------------------------
 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    0.556774
      2          7           0        0.000000    0.000000   -0.556774
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     58.2111500     58.2111500
 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        23.2856516830 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 1 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  6.56D-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:  "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       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=959871.
 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(RHF) =  -108.939832420     A.U. after    6 cycles
            NFock=  6  Conv=0.55D-08     -V/T= 2.0055
 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2 UseB2=F ITyADJ=14
 ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Range of M.O.s used for correlation:     3    30
 NBasis=    30 NAE=     7 NBE=     7 NFC=     2 NFV=     0
 NROrb=     28 NOA=     5 NOB=     5 NVA=    23 NVB=    23
 Semi-Direct transformation.
 ModeAB=           4 MOrb=             5 LenV=     805133817
 LASXX=         6196 LTotXX=        6196 LenRXX=       13293
 LTotAB=        7097 MaxLAS=       41160 LenRXY=           0
 NonZer=       19489 LenScr=      785920 LnRSAI=       41160
 LnScr1=      785920 LExtra=      187782 Total=      1814075
 MaxDsk=  1342177280 SrtSym=           T ITran=            4
 JobTyp=0 Pass  1:  I=   1 to   5.
 (rs|ai) integrals will be sorted in core.
 Spin components of T(2) and E(2):
     alpha-alpha T2 =       0.1491568158D-01 E2=     -0.4202218051D-01
     alpha-beta  T2 =       0.8185831961D-01 E2=     -0.2307087051D+00
     beta-beta   T2 =       0.1491568158D-01 E2=     -0.4202218051D-01
 ANorm=    0.1054366958D+01
 E2 =    -0.3147530662D+00 EUMP2 =    -0.10925458548647D+03
 Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=932227.
 Iterations=  50 Convergence= 0.100D-07
 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 MP4(R+Q)=  0.61833263D-02
 E3=        0.70142583D-02        EUMP3=      -0.10924757123D+03
 E4(DQ)=   -0.52900546D-02        UMP4(DQ)=   -0.10925286128D+03
 E4(SDQ)=  -0.99071728D-02        UMP4(SDQ)=  -0.10925747840D+03
 DE(Corr)= -0.30137983     E(Corr)=     -109.24121225    
 NORM(A)=   0.10507046D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31414878     E(CORR)=     -109.25398120     Delta=-1.28D-02
 NORM(A)=   0.10566142D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31488821     E(CORR)=     -109.25472063     Delta=-7.39D-04
 NORM(A)=   0.10578062D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31584121     E(CORR)=     -109.25567363     Delta=-9.53D-04
 NORM(A)=   0.10581930D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31595481     E(CORR)=     -109.25578723     Delta=-1.14D-04
 NORM(A)=   0.10582134D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596117     E(CORR)=     -109.25579359     Delta=-6.36D-06
 NORM(A)=   0.10582111D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596139     E(CORR)=     -109.25579381     Delta=-2.17D-07
 NORM(A)=   0.10582130D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596128     E(CORR)=     -109.25579370     Delta= 1.05D-07
 NORM(A)=   0.10582126D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596137     E(CORR)=     -109.25579379     Delta=-8.53D-08
 NORM(A)=   0.10582127D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596134     E(CORR)=     -109.25579376     Delta= 2.93D-08
 NORM(A)=   0.10582126D+01
 Iteration Nr.  11
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596134     E(CORR)=     -109.25579376     Delta=-4.47D-10
 NORM(A)=   0.10582126D+01
 Dominant configurations:
 ***********************
 Spin Case        I    J    A    B          Value
   ABAB           6    6    9    9      -0.106800D+00
   ABAB           7    7    8    8      -0.106800D+00
 Largest amplitude= 1.07D-01

 Z-AMPLITUDE ITERATIONS

 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655310D+00          E(Z)=    -0.10924638552D+03
 NORM(A)=   0.10582128D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655315D+00          E(Z)=    -0.10924638557D+03
 NORM(A)=   0.10582123D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655303D+00          E(Z)=    -0.10924638545D+03
 NORM(A)=   0.10582046D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655120D+00          E(Z)=    -0.10924638362D+03
 NORM(A)=   0.10582358D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655852D+00          E(Z)=    -0.10924639094D+03
 NORM(A)=   0.10535160D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539208D+00          E(Z)=    -0.10924522450D+03
 NORM(A)=   0.10535181D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539224D+00          E(Z)=    -0.10924522466D+03
 NORM(A)=   0.10535182D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539235D+00          E(Z)=    -0.10924522477D+03
 NORM(A)=   0.10535183D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539236D+00          E(Z)=    -0.10924522478D+03
 NORM(A)=   0.10535183D+01
 Discarding MO integrals.
          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=942691.
          There are     1 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=     1.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.63D-03 Max=5.41D-02 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.66D-03 Max=1.49D-02 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.95D-04 Max=1.20D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.46D-05 Max=1.85D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.54D-06 Max=8.23D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.25D-07 Max=6.65D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.34D-09 Max=2.61D-08 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.65D-10 Max=1.48D-09 NDo=     1
 LinEq1:  Iter=  8 NonCon=     0 RMS=2.45D-11 Max=1.34D-10 NDo=     1
 Linear equations converged to 1.000D-10 1.000D-09 after     8 iterations.
 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.
 Calling FoFJK, ICntrl=  10002127 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   -0.000004428
      2        7           0.000000000    0.000000000    0.000004428
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000004428 RMS     0.000002557

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000004428 RMS     0.000004428
 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= -1.31D-05 DEPred=-1.21D-05 R= 1.09D+00
 TightC=F SS=  1.41D+00  RLast= 4.11D-03 DXNew= 5.0454D-01 1.2338D-02
 Trust test= 1.09D+00 RLast= 4.11D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1
           R1           1.55277
 ITU=  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    1.55277
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.55276917D+00
 Quartic linear search produced a step of -0.00070.
 Iteration  1 RMS(Cart)=  0.00000203 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 8.80D-23 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.10430   0.00000   0.00000   0.00000   0.00000   2.10430
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000001     0.001800     YES
 RMS     Displacement     0.000002     0.001200     YES
 Predicted change in Energy=-6.314469D-12
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1135         -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    0.556774
      2          7           0        0.000000    0.000000   -0.556774
 ---------------------------------------------------------------------
 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    0.556774
      2          7           0        0.000000    0.000000   -0.556774
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     58.2111500     58.2111500

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (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 --  -15.70154 -15.69843  -1.46215  -0.78140  -0.62869
 Alpha  occ. eigenvalues --   -0.60511  -0.60511
 Alpha virt. eigenvalues --    0.16212   0.16212   0.57980   0.77850   0.83766
 Alpha virt. eigenvalues --    0.84081   0.84081   1.01126   1.01126   1.05095
 Alpha virt. eigenvalues --    1.47055   1.72269   1.72269   1.83771   1.83771
 Alpha virt. eigenvalues --    2.24851   2.24851   2.72087   2.92679   2.92679
 Alpha virt. eigenvalues --    3.19407   3.67604   3.97569
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                       (SGG)--O  (SGU)--O  (SGG)--O  (SGU)--O  (SGG)--O
     Eigenvalues --   -15.70154 -15.69843  -1.46215  -0.78140  -0.62869
   1 1   N  1S          0.70344   0.70397  -0.15810  -0.14695  -0.05551
   2        2S          0.01680   0.01706   0.33772   0.33513   0.10723
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
   5        2PZ        -0.00139  -0.00221  -0.21638   0.21834   0.45904
   6        3S          0.00026  -0.00114   0.18880   0.48645   0.32927
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00044   0.00044  -0.03526   0.07819   0.20454
  10        4XX        -0.00262  -0.00255  -0.01124   0.00140   0.00640
  11        4YY        -0.00262  -0.00255  -0.01124   0.00140   0.00640
  12        4ZZ        -0.00209  -0.00070   0.03047  -0.01765  -0.03013
  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          0.70344  -0.70397  -0.15810   0.14695  -0.05551
  17        2S          0.01680  -0.01706   0.33772  -0.33513   0.10723
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00139  -0.00221   0.21638   0.21834  -0.45904
  21        3S          0.00026   0.00114   0.18880  -0.48645   0.32927
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        3PZ        -0.00044   0.00044   0.03526   0.07819  -0.20454
  25        4XX        -0.00262   0.00255  -0.01124  -0.00140   0.00640
  26        4YY        -0.00262   0.00255  -0.01124  -0.00140   0.00640
  27        4ZZ        -0.00209   0.00070   0.03047   0.01765  -0.03013
  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
                           6         7         8         9        10
                       (PIU)--O  (PIU)--O  (PIG)--V  (PIG)--V  (SGU)--V
     Eigenvalues --    -0.60511  -0.60511   0.16212   0.16212   0.57980
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000  -0.09395
   2        2S          0.00000   0.00000   0.00000   0.00000   0.20526
   3        2PX         0.00000   0.43230   0.43563   0.00000   0.00000
   4        2PY         0.43230   0.00000   0.00000   0.43563   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000  -0.07527
   6        3S          0.00000   0.00000   0.00000   0.00000   3.94318
   7        3PX         0.00000   0.25250   0.66632   0.00000   0.00000
   8        3PY         0.25250   0.00000   0.00000   0.66632   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000  -2.67014
  10        4XX         0.00000   0.00000   0.00000   0.00000  -0.00159
  11        4YY         0.00000   0.00000   0.00000   0.00000  -0.00159
  12        4ZZ         0.00000   0.00000   0.00000   0.00000   0.08102
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.04729   0.01350   0.00000   0.00000
  15        4YZ        -0.04729   0.00000   0.00000   0.01350   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.09395
  17        2S          0.00000   0.00000   0.00000   0.00000  -0.20526
  18        2PX         0.00000   0.43230  -0.43563   0.00000   0.00000
  19        2PY         0.43230   0.00000   0.00000  -0.43563   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000  -0.07527
  21        3S          0.00000   0.00000   0.00000   0.00000  -3.94318
  22        3PX         0.00000   0.25250  -0.66632   0.00000   0.00000
  23        3PY         0.25250   0.00000   0.00000  -0.66632   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -2.67014
  25        4XX         0.00000   0.00000   0.00000   0.00000   0.00159
  26        4YY         0.00000   0.00000   0.00000   0.00000   0.00159
  27        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.08102
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.04729   0.01350   0.00000   0.00000
  30        4YZ         0.04729   0.00000   0.00000   0.01350   0.00000
                          11        12        13        14        15
                       (SGG)--V  (SGG)--V  (PIU)--V  (PIU)--V  (PIG)--V
     Eigenvalues --     0.77850   0.83766   0.84081   0.84081   1.01126
   1 1   N  1S          0.02914   0.00918   0.00000   0.00000   0.00000
   2        2S          0.57084  -0.62913   0.00000   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.63859   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.63859  -0.72605
   5        2PZ        -0.30314  -0.43203   0.00000   0.00000   0.00000
   6        3S         -0.49665   0.98680   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000  -0.62024   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000  -0.62024   1.16059
   9        3PZ         0.80990   0.52371   0.00000   0.00000   0.00000
  10        4XX         0.08183  -0.15513   0.00000   0.00000   0.00000
  11        4YY         0.08183  -0.15513   0.00000   0.00000   0.00000
  12        4ZZ         0.18623  -0.15387   0.00000   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.10066   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.10066  -0.06631
  16 2   N  1S          0.02914   0.00918   0.00000   0.00000   0.00000
  17        2S          0.57084  -0.62913   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.63859   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.63859   0.72605
  20        2PZ         0.30314   0.43203   0.00000   0.00000   0.00000
  21        3S         -0.49665   0.98680   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000  -0.62024   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000  -0.62024  -1.16059
  24        3PZ        -0.80990  -0.52371   0.00000   0.00000   0.00000
  25        4XX         0.08183  -0.15513   0.00000   0.00000   0.00000
  26        4YY         0.08183  -0.15513   0.00000   0.00000   0.00000
  27        4ZZ         0.18623  -0.15387   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.10066   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.10066  -0.06631
                          16        17        18        19        20
                       (PIG)--V  (SGU)--V  (SGU)--V  (DLTG)--  (DLTG)--
     Eigenvalues --     1.01126   1.05095   1.47055   1.72269   1.72269
   1 1   N  1S          0.00000  -0.07887  -0.01828   0.00000   0.00000
   2        2S          0.00000  -0.36422  -1.22653   0.00000   0.00000
   3        2PX        -0.72605   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000  -0.66107   0.33638   0.00000   0.00000
   6        3S          0.00000   2.10212   6.57609   0.00000   0.00000
   7        3PX         1.16059   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000  -0.40593  -3.01705   0.00000   0.00000
  10        4XX         0.00000  -0.03993  -0.25900   0.00000   0.56611
  11        4YY         0.00000  -0.03993  -0.25900   0.00000  -0.56611
  12        4ZZ         0.00000  -0.35804   0.06022   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.65369   0.00000
  14        4XZ        -0.06631   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   0.07887   0.01828   0.00000   0.00000
  17        2S          0.00000   0.36422   1.22653   0.00000   0.00000
  18        2PX         0.72605   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000  -0.66107   0.33638   0.00000   0.00000
  21        3S          0.00000  -2.10212  -6.57609   0.00000   0.00000
  22        3PX        -1.16059   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000  -0.40593  -3.01705   0.00000   0.00000
  25        4XX         0.00000   0.03993   0.25900   0.00000   0.56611
  26        4YY         0.00000   0.03993   0.25900   0.00000  -0.56611
  27        4ZZ         0.00000   0.35804  -0.06022   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.65369   0.00000
  29        4XZ        -0.06631   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 --     1.83771   1.83771   2.24851   2.24851   2.72087
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   0.12343
   2        2S          0.00000   0.00000   0.00000   0.00000   0.32367
   3        2PX         0.00000   0.28427   0.00000   0.00000   0.00000
   4        2PY         0.28427   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000  -0.34341
   6        3S          0.00000   0.00000   0.00000   0.00000  -0.51979
   7        3PX         0.00000  -0.06640   0.00000   0.00000   0.00000
   8        3PY        -0.06640   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.55196
  10        4XX         0.00000   0.00000   0.00000   0.67222   0.66727
  11        4YY         0.00000   0.00000   0.00000  -0.67222   0.66727
  12        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.55102
  13        4XY         0.00000   0.00000   0.77621   0.00000   0.00000
  14        4XZ         0.00000   0.59581   0.00000   0.00000   0.00000
  15        4YZ         0.59581   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.12343
  17        2S          0.00000   0.00000   0.00000   0.00000   0.32367
  18        2PX         0.00000   0.28427   0.00000   0.00000   0.00000
  19        2PY         0.28427   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.34341
  21        3S          0.00000   0.00000   0.00000   0.00000  -0.51979
  22        3PX         0.00000  -0.06640   0.00000   0.00000   0.00000
  23        3PY        -0.06640   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -0.55196
  25        4XX         0.00000   0.00000   0.00000  -0.67222   0.66727
  26        4YY         0.00000   0.00000   0.00000   0.67222   0.66727
  27        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.55102
  28        4XY         0.00000   0.00000  -0.77621   0.00000   0.00000
  29        4XZ         0.00000  -0.59581   0.00000   0.00000   0.00000
  30        4YZ        -0.59581   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
                       (PIG)--V  (PIG)--V  (SGU)--V  (SGG)--V  (SGU)--V
     Eigenvalues --     2.92679   2.92679   3.19407   3.67604   3.97569
   1 1   N  1S          0.00000   0.00000  -0.00714  -0.24551  -0.34792
   2        2S          0.00000   0.00000   0.43839   1.28253   0.58082
   3        2PX        -0.23894   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000  -0.23894   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -1.08966  -0.13931   0.42982
   6        3S          0.00000   0.00000   3.08744   0.80100   3.74816
   7        3PX        -0.45928   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000  -0.45928   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -1.64806   0.05131  -1.16230
  10        4XX         0.00000   0.00000  -0.50574  -0.79351  -1.06885
  11        4YY         0.00000   0.00000  -0.50574  -0.79351  -1.06885
  12        4ZZ         0.00000   0.00000   1.32073  -1.08293  -1.20955
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         1.09822   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   1.09822   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00714  -0.24551   0.34792
  17        2S          0.00000   0.00000  -0.43839   1.28253  -0.58082
  18        2PX         0.23894   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.23894   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -1.08966   0.13931   0.42982
  21        3S          0.00000   0.00000  -3.08744   0.80100  -3.74816
  22        3PX         0.45928   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.45928   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000  -1.64806  -0.05131  -1.16230
  25        4XX         0.00000   0.00000   0.50574  -0.79351   1.06885
  26        4YY         0.00000   0.00000   0.50574  -0.79351   1.06885
  27        4ZZ         0.00000   0.00000  -1.32073  -1.08293   1.20955
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         1.09822   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   1.09822   0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   N  1S          2.08013
   2        2S         -0.16953   0.47688
   3        2PX         0.00000   0.00000   0.37376
   4        2PY         0.00000   0.00000   0.00000   0.37376
   5        2PZ        -0.05178   0.09852   0.00000   0.00000   0.61043
   6        3S         -0.24046   0.52416   0.00000   0.00000   0.43302
   7        3PX         0.00000   0.00000   0.21831   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.21831   0.00000
   9        3PZ        -0.03330   0.07249   0.00000   0.00000   0.23718
  10        4XX        -0.00485  -0.00545   0.00000   0.00000   0.01137
  11        4YY        -0.00485  -0.00545   0.00000   0.00000   0.01137
  12        4ZZ        -0.00502   0.00220   0.00000   0.00000  -0.04854
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.04088   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.04088   0.00000
  16 2   N  1S          0.01147  -0.02059   0.00000   0.00000   0.08278
  17        2S         -0.02059   0.02647   0.00000   0.00000  -0.19402
  18        2PX         0.00000   0.00000   0.37376   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.37376   0.00000
  20        2PZ        -0.08278   0.19402   0.00000   0.00000  -0.41972
  21        3S          0.04869  -0.12786   0.00000   0.00000   0.00816
  22        3PX         0.00000   0.00000   0.21831   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21831   0.00000
  24        3PZ        -0.01143   0.03235   0.00000   0.00000  -0.16890
  25        4XX         0.00315  -0.00716   0.00000   0.00000   0.01013
  26        4YY         0.00315  -0.00716   0.00000   0.00000   0.01013
  27        4ZZ        -0.01344   0.02590   0.00000   0.00000  -0.03314
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.04088   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.04088   0.00000
                           6         7         8         9        10
   6        3S          0.76141
   7        3PX         0.00000   0.12752
   8        3PY         0.00000   0.00000   0.12752
   9        3PZ         0.19745   0.00000   0.00000   0.09839
  10        4XX         0.00134   0.00000   0.00000   0.00363   0.00037
  11        4YY         0.00134   0.00000   0.00000   0.00363   0.00037
  12        4ZZ        -0.02550   0.00000   0.00000  -0.01724  -0.00111
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.02388   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000  -0.02388   0.00000   0.00000
  16 2   N  1S          0.04869   0.00000   0.00000   0.01143   0.00315
  17        2S         -0.12786   0.00000   0.00000  -0.03235  -0.00716
  18        2PX         0.00000   0.21831   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.21831   0.00000   0.00000
  20        2PZ        -0.00816   0.00000   0.00000  -0.16890  -0.01013
  21        3S         -0.18515   0.00000   0.00000   0.04532  -0.00140
  22        3PX         0.00000   0.12752   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.12752   0.00000   0.00000
  24        3PZ        -0.04532   0.00000   0.00000  -0.07393  -0.00319
  25        4XX        -0.00140   0.00000   0.00000   0.00319   0.00033
  26        4YY        -0.00140   0.00000   0.00000   0.00319   0.00033
  27        4ZZ         0.00883   0.00000   0.00000  -0.01171  -0.00101
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.02388   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.02388   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00037
  12        4ZZ        -0.00111   0.00430
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00447
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00447
  16 2   N  1S          0.00315  -0.01344   0.00000   0.00000   0.00000
  17        2S         -0.00716   0.02590   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000  -0.04088   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000  -0.04088
  20        2PZ        -0.01013   0.03314   0.00000   0.00000   0.00000
  21        3S         -0.00140   0.00883   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000  -0.02388   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000  -0.02388
  24        3PZ        -0.00319   0.01171   0.00000   0.00000   0.00000
  25        4XX         0.00033  -0.00101   0.00000   0.00000   0.00000
  26        4YY         0.00033  -0.00101   0.00000   0.00000   0.00000
  27        4ZZ        -0.00101   0.00306   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  -0.00447   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.00447
                          16        17        18        19        20
  16 2   N  1S          2.08013
  17        2S         -0.16953   0.47688
  18        2PX         0.00000   0.00000   0.37376
  19        2PY         0.00000   0.00000   0.00000   0.37376
  20        2PZ         0.05178  -0.09852   0.00000   0.00000   0.61043
  21        3S         -0.24046   0.52416   0.00000   0.00000  -0.43302
  22        3PX         0.00000   0.00000   0.21831   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21831   0.00000
  24        3PZ         0.03330  -0.07249   0.00000   0.00000   0.23718
  25        4XX        -0.00485  -0.00545   0.00000   0.00000  -0.01137
  26        4YY        -0.00485  -0.00545   0.00000   0.00000  -0.01137
  27        4ZZ        -0.00502   0.00220   0.00000   0.00000   0.04854
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.04088   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.04088   0.00000
                          21        22        23        24        25
  21        3S          0.76141
  22        3PX         0.00000   0.12752
  23        3PY         0.00000   0.00000   0.12752
  24        3PZ        -0.19745   0.00000   0.00000   0.09839
  25        4XX         0.00134   0.00000   0.00000  -0.00363   0.00037
  26        4YY         0.00134   0.00000   0.00000  -0.00363   0.00037
  27        4ZZ        -0.02550   0.00000   0.00000   0.01724  -0.00111
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.02388   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.02388   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00037
  27        4ZZ        -0.00111   0.00430
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00447
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00447
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   N  1S          2.08013
   2        2S         -0.03767   0.47688
   3        2PX         0.00000   0.00000   0.37376
   4        2PY         0.00000   0.00000   0.00000   0.37376
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.61043
   6        3S         -0.04133   0.40649   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.11337   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.11337   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.12317
  10        4XX        -0.00024  -0.00347   0.00000   0.00000   0.00000
  11        4YY        -0.00024  -0.00347   0.00000   0.00000   0.00000
  12        4ZZ        -0.00025   0.00140   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  -0.00045   0.00000   0.00000  -0.00386
  17        2S         -0.00045   0.00565   0.00000   0.00000   0.05656
  18        2PX         0.00000   0.00000   0.04532   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.04532   0.00000
  20        2PZ        -0.00386   0.05656   0.00000   0.00000   0.14173
  21        3S          0.00337  -0.04812   0.00000   0.00000  -0.00193
  22        3PX         0.00000   0.00000   0.05341   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.05341   0.00000
  24        3PZ        -0.00148   0.01820   0.00000   0.00000   0.02080
  25        4XX         0.00001  -0.00083   0.00000   0.00000  -0.00152
  26        4YY         0.00001  -0.00083   0.00000   0.00000  -0.00152
  27        4ZZ        -0.00155   0.01195   0.00000   0.00000   0.01453
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.01149   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.01149   0.00000
                           6         7         8         9        10
   6        3S          0.76141
   7        3PX         0.00000   0.12752
   8        3PY         0.00000   0.00000   0.12752
   9        3PZ         0.00000   0.00000   0.00000   0.09839
  10        4XX         0.00090   0.00000   0.00000   0.00000   0.00037
  11        4YY         0.00090   0.00000   0.00000   0.00000   0.00012
  12        4ZZ        -0.01709   0.00000   0.00000   0.00000  -0.00037
  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          0.00337   0.00000   0.00000  -0.00148   0.00001
  17        2S         -0.04812   0.00000   0.00000   0.01820  -0.00083
  18        2PX         0.00000   0.05341   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.05341   0.00000   0.00000
  20        2PZ        -0.00193   0.00000   0.00000   0.02080  -0.00152
  21        3S         -0.11578   0.00000   0.00000  -0.02746  -0.00045
  22        3PX         0.00000   0.07974   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.07974   0.00000   0.00000
  24        3PZ        -0.02746   0.00000   0.00000  -0.00283  -0.00156
  25        4XX        -0.00045   0.00000   0.00000  -0.00156   0.00006
  26        4YY        -0.00045   0.00000   0.00000  -0.00156   0.00002
  27        4ZZ         0.00393   0.00000   0.00000   0.00494  -0.00026
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00536   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00536   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00037
  12        4ZZ        -0.00037   0.00430
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00447
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00447
  16 2   N  1S          0.00001  -0.00155   0.00000   0.00000   0.00000
  17        2S         -0.00083   0.01195   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.01149   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.01149
  20        2PZ        -0.00152   0.01453   0.00000   0.00000   0.00000
  21        3S         -0.00045   0.00393   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00536   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00536
  24        3PZ        -0.00156   0.00494   0.00000   0.00000   0.00000
  25        4XX         0.00002  -0.00026   0.00000   0.00000   0.00000
  26        4YY         0.00006  -0.00026   0.00000   0.00000   0.00000
  27        4ZZ        -0.00026   0.00147   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   0.00193   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00193
                          16        17        18        19        20
  16 2   N  1S          2.08013
  17        2S         -0.03767   0.47688
  18        2PX         0.00000   0.00000   0.37376
  19        2PY         0.00000   0.00000   0.00000   0.37376
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.61043
  21        3S         -0.04133   0.40649   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.11337   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.11337   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000   0.12317
  25        4XX        -0.00024  -0.00347   0.00000   0.00000   0.00000
  26        4YY        -0.00024  -0.00347   0.00000   0.00000   0.00000
  27        4ZZ        -0.00025   0.00140   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          0.76141
  22        3PX         0.00000   0.12752
  23        3PY         0.00000   0.00000   0.12752
  24        3PZ         0.00000   0.00000   0.00000   0.09839
  25        4XX         0.00090   0.00000   0.00000   0.00000   0.00037
  26        4YY         0.00090   0.00000   0.00000   0.00000   0.00012
  27        4ZZ        -0.01709   0.00000   0.00000   0.00000  -0.00037
  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         0.00037
  27        4ZZ        -0.00037   0.00430
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00447
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00447
     Gross orbital populations:
                           1
   1 1   N  1S          1.99643
   2        2S          0.88229
   3        2PX         0.59735
   4        2PY         0.59735
   5        2PZ         0.95838
   6        3S          0.92439
   7        3PX         0.37939
   8        3PY         0.37939
   9        3PZ         0.23061
  10        4XX        -0.00723
  11        4YY        -0.00723
  12        4ZZ         0.02236
  13        4XY         0.00000
  14        4XZ         0.02326
  15        4YZ         0.02326
  16 2   N  1S          1.99643
  17        2S          0.88229
  18        2PX         0.59735
  19        2PY         0.59735
  20        2PZ         0.95838
  21        3S          0.92439
  22        3PX         0.37939
  23        3PY         0.37939
  24        3PZ         0.23061
  25        4XX        -0.00723
  26        4YY        -0.00723
  27        4ZZ         0.02236
  28        4XY         0.00000
  29        4XZ         0.02326
  30        4YZ         0.02326
          Condensed to atoms (all electrons):
               1          2
     1  N    6.354157   0.645843
     2  N    0.645843   6.354157
 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>=             39.5336
 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=            -10.3087   YY=            -10.3087   ZZ=            -11.7108
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.4674   YY=              0.4674   ZZ=             -0.9347
   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=             -8.4515 YYYY=             -8.4515 ZZZZ=            -31.3978 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.8172 XXZZ=             -6.2334 YYZZ=             -6.2334
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.328565168301D+01 E-N=-3.018270351688D+02  KE= 1.083409390699D+02
 Symmetry AG   KE= 5.311583306760D+01
 Symmetry B1G  KE= 1.319430265688D-34
 Symmetry B2G  KE= 3.482004314523D-32
 Symmetry B3G  KE= 1.803548096122D-32
 Symmetry AU   KE= 4.974759111128D-34
 Symmetry B1U  KE= 4.879956417072D+01
 Symmetry B2U  KE= 3.212770915770D+00
 Symmetry B3U  KE= 3.212770915770D+00
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1 (SGG)--O                -15.701543         22.073662
   2 (SGU)--O                -15.698427         22.107999
   3 (SGG)--O                 -1.462148          2.473040
   4 (SGU)--O                 -0.781401          2.291783
   5 (SGG)--O                 -0.628692          2.011214
   6 (PIU)--O                 -0.605113          1.606385
   7 (PIU)--O                 -0.605113          1.606385
   8 (PIG)--V                  0.162122          1.761821
   9 (PIG)--V                  0.162122          1.761821
  10 (SGU)--V                  0.579799          1.444254
  11 (SGG)--V                  0.778505          1.455235
  12 (SGG)--V                  0.837664          2.056732
  13 (PIU)--V                  0.840807          2.405228
  14 (PIU)--V                  0.840807          2.405228
  15 (PIG)--V                  1.011263          2.970485
  16 (PIG)--V                  1.011263          2.970485
  17 (SGU)--V                  1.050949          3.246989
  18 (SGU)--V                  1.470548          3.067996
  19 (DLTG)--V                 1.722694          2.593986
  20 (DLTG)--V                 1.722694          2.593986
  21 (PIU)--V                  1.837714          3.014725
  22 (PIU)--V                  1.837714          3.014725
  23 (DLTU)--V                 2.248512          3.090480
  24 (DLTU)--V                 2.248512          3.090480
  25 (SGG)--V                  2.720871          4.082976
  26 (PIG)--V                  2.926785          3.933275
  27 (PIG)--V                  2.926785          3.933275
  28 (SGU)--V                  3.194069          5.979114
  29 (SGG)--V                  3.676044          8.534064
  30 (SGU)--V                  3.975687          9.624903
 Total kinetic energy from orbitals= 1.083409390699D+02
 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-044|FOpt|RCCSD-FC|6-31G(d,p)|N2|MYS1
 8|11-Feb-2019|0||# opt freq ccsd/6-31g(d,p) geom=connectivity integral
 =grid=ultrafine pop=full||MYS n2 opt||0,1|N,0.,0.,0.556773836|N,0.,0.,
 -0.556773836||Version=EM64W-G09RevD.01|State=1-SGG|HF=-108.9398324|MP2
 =-109.2545855|MP3=-109.2475712|MP4D=-109.2590446|MP4DQ=-109.2528613|MP
 4SDQ=-109.2574784|CCSD=-109.2557938|RMSD=5.464e-009|RMSF=2.557e-006|Di
 pole=0.,0.,0.|PG=D*H [C*(N1.N1)]||@


 "MATHEMATICS IS THE ART OF GIVING THE SAME NAME
 TO DIFFERENT THINGS."
                    - H. POINCARE
 Job cpu time:       0 days  0 hours  1 minutes  0.0 seconds.
 File lengths (MBytes):  RWF=     19 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Mon Feb 11 10:11:52 2019.
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCCSD(FC)/6-31G(d,p) F
 req
 ----------------------------------------------------------------------
 1/10=4,29=7,30=1,38=11,40=1/1,6,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=101,11=1,14=-4,16=1,25=1,30=1,70=2,71=1,75=-5,116=1/1,2,3;
 4/5=101,69=2/1;
 5/5=2,98=1/2;
 8/6=4,9=120000,10=2/1,4;
 9/5=7,15=1/13;
 11/28=-8,29=200,42=3/11;
 10/5=6/2;
 6/7=3,22=-1/1;
 7/12=7/1,2,3,16;
 1/38=10/6(3);
 7/8=1,25=1,44=-1/16;
 1/10=4,30=1,38=10/3;
 99//99;
 3/5=1,6=6,7=101,11=1,14=-2,16=1,25=1,30=1,70=5,71=1,75=-5,116=1/1,2,3;
 4/5=5,16=3,69=2/1;
 5/5=2,38=5,98=1/2;
 8/6=4,9=120000,10=2/1,4;
 9/5=7,15=1/13;
 11/28=-8,29=200,42=3/11;
 10/5=6/2;
 6/7=3,22=-1/1;
 7/7=1,12=7/1,2,3,16;
 1/38=10/6(-9);
 7/8=1,25=1,44=-1/16;
 1/10=4,30=1,38=10/3;
 99//99;
 Structure from the checkpoint file:  "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
 ----------
 MYS n2 opt
 ----------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 N,0,0.,0.,0.556773836
 N,0,0.,0.,-0.556773836
 Recover connectivity data from disk.
 Numerical evaluation of force-constants.
 Nuclear step= 0.001000 Angstroms, electric field step= 0.000333 atomic units, NStep=1.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1135         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    0.556774
      2          7           0        0.000000    0.000000   -0.556774
 ---------------------------------------------------------------------
 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    0.556774
      2          7           0        0.000000    0.000000   -0.556774
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     58.2111500     58.2111500
 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        23.2856516830 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 1 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  6.56D-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:  "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (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=959871.
 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(RHF) =  -108.939832420     A.U. after    1 cycles
            NFock=  1  Conv=0.24D-09     -V/T= 2.0055
 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2 UseB2=F ITyADJ=14
 ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Range of M.O.s used for correlation:     3    30
 NBasis=    30 NAE=     7 NBE=     7 NFC=     2 NFV=     0
 NROrb=     28 NOA=     5 NOB=     5 NVA=    23 NVB=    23
 Semi-Direct transformation.
 ModeAB=           4 MOrb=             5 LenV=     805133817
 LASXX=         6196 LTotXX=        6196 LenRXX=       13293
 LTotAB=        7097 MaxLAS=       41160 LenRXY=           0
 NonZer=       19489 LenScr=      785920 LnRSAI=       41160
 LnScr1=      785920 LExtra=      186482 Total=      1812775
 MaxDsk=  1342177280 SrtSym=           T ITran=            4
 JobTyp=0 Pass  1:  I=   1 to   5.
 (rs|ai) integrals will be sorted in core.
 Spin components of T(2) and E(2):
     alpha-alpha T2 =       0.1491568158D-01 E2=     -0.4202218051D-01
     alpha-beta  T2 =       0.8185831963D-01 E2=     -0.2307087052D+00
     beta-beta   T2 =       0.1491568158D-01 E2=     -0.4202218051D-01
 ANorm=    0.1054366958D+01
 E2 =    -0.3147530662D+00 EUMP2 =    -0.10925458548649D+03
 Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=932227.
 Iterations=  50 Convergence= 0.100D-07
 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 MP4(R+Q)=  0.61833263D-02
 E3=        0.70142583D-02        EUMP3=      -0.10924757123D+03
 E4(DQ)=   -0.52900546D-02        UMP4(DQ)=   -0.10925286128D+03
 E4(SDQ)=  -0.99071728D-02        UMP4(SDQ)=  -0.10925747840D+03
 DE(Corr)= -0.30137983     E(Corr)=     -109.24121225    
 NORM(A)=   0.10507046D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31414878     E(CORR)=     -109.25398120     Delta=-1.28D-02
 NORM(A)=   0.10566142D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31488821     E(CORR)=     -109.25472063     Delta=-7.39D-04
 NORM(A)=   0.10578062D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31584121     E(CORR)=     -109.25567363     Delta=-9.53D-04
 NORM(A)=   0.10581930D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31595481     E(CORR)=     -109.25578723     Delta=-1.14D-04
 NORM(A)=   0.10582134D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596117     E(CORR)=     -109.25579359     Delta=-6.36D-06
 NORM(A)=   0.10582111D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596139     E(CORR)=     -109.25579381     Delta=-2.17D-07
 NORM(A)=   0.10582130D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596128     E(CORR)=     -109.25579370     Delta= 1.05D-07
 NORM(A)=   0.10582126D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596137     E(CORR)=     -109.25579379     Delta=-8.53D-08
 NORM(A)=   0.10582127D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596134     E(CORR)=     -109.25579376     Delta= 2.93D-08
 NORM(A)=   0.10582126D+01
 Iteration Nr.  11
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596134     E(CORR)=     -109.25579376     Delta=-4.24D-10
 NORM(A)=   0.10582126D+01
 Dominant configurations:
 ***********************
 Spin Case        I    J    A    B          Value
   ABAB           7    7    9    9      -0.106800D+00
   ABAB           6    6    8    8      -0.106800D+00
 Largest amplitude= 1.07D-01

 Z-AMPLITUDE ITERATIONS

 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655310D+00          E(Z)=    -0.10924638552D+03
 NORM(A)=   0.10582128D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655314D+00          E(Z)=    -0.10924638556D+03
 NORM(A)=   0.10582120D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655296D+00          E(Z)=    -0.10924638538D+03
 NORM(A)=   0.10582188D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655455D+00          E(Z)=    -0.10924638697D+03
 NORM(A)=   0.10582101D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655250D+00          E(Z)=    -0.10924638492D+03
 NORM(A)=   0.10535122D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539261D+00          E(Z)=    -0.10924522503D+03
 NORM(A)=   0.10535168D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539171D+00          E(Z)=    -0.10924522413D+03
 NORM(A)=   0.10535181D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539234D+00          E(Z)=    -0.10924522476D+03
 NORM(A)=   0.10535183D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539235D+00          E(Z)=    -0.10924522477D+03
 NORM(A)=   0.10535183D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539236D+00          E(Z)=    -0.10924522478D+03
 NORM(A)=   0.10535183D+01
 Discarding MO integrals.
          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=942691.
          There are     1 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=     1.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.63D-03 Max=5.41D-02 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.66D-03 Max=1.49D-02 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.95D-04 Max=1.20D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.46D-05 Max=1.85D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.54D-06 Max=8.23D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.25D-07 Max=6.65D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.34D-09 Max=2.61D-08 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.65D-10 Max=1.48D-09 NDo=     1
 LinEq1:  Iter=  8 NonCon=     0 RMS=2.45D-11 Max=1.34D-10 NDo=     1
 Linear equations converged to 1.000D-10 1.000D-09 after     8 iterations.
 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 QCI/CC density.

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

 Orbital symmetries:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (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 --  -15.70154 -15.69843  -1.46215  -0.78140  -0.62869
 Alpha  occ. eigenvalues --   -0.60511  -0.60511
 Alpha virt. eigenvalues --    0.16212   0.16212   0.57980   0.77850   0.83766
 Alpha virt. eigenvalues --    0.84081   0.84081   1.01126   1.01126   1.05095
 Alpha virt. eigenvalues --    1.47055   1.72269   1.72269   1.83771   1.83771
 Alpha virt. eigenvalues --    2.24851   2.24851   2.72087   2.92679   2.92679
 Alpha virt. eigenvalues --    3.19407   3.67604   3.97569
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                       (SGG)--O  (SGU)--O  (SGG)--O  (SGU)--O  (SGG)--O
     Eigenvalues --   -15.70154 -15.69843  -1.46215  -0.78140  -0.62869
   1 1   N  1S          0.70344   0.70397  -0.15810  -0.14695  -0.05551
   2        2S          0.01680   0.01706   0.33772   0.33513   0.10723
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
   5        2PZ        -0.00139  -0.00221  -0.21638   0.21834   0.45904
   6        3S          0.00026  -0.00114   0.18880   0.48645   0.32927
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00044   0.00044  -0.03526   0.07819   0.20454
  10        4XX        -0.00262  -0.00255  -0.01124   0.00140   0.00640
  11        4YY        -0.00262  -0.00255  -0.01124   0.00140   0.00640
  12        4ZZ        -0.00209  -0.00070   0.03047  -0.01765  -0.03013
  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          0.70344  -0.70397  -0.15810   0.14695  -0.05551
  17        2S          0.01680  -0.01706   0.33772  -0.33513   0.10723
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00139  -0.00221   0.21638   0.21834  -0.45904
  21        3S          0.00026   0.00114   0.18880  -0.48645   0.32927
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        3PZ        -0.00044   0.00044   0.03526   0.07819  -0.20454
  25        4XX        -0.00262   0.00255  -0.01124  -0.00140   0.00640
  26        4YY        -0.00262   0.00255  -0.01124  -0.00140   0.00640
  27        4ZZ        -0.00209   0.00070   0.03047   0.01765  -0.03013
  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
                           6         7         8         9        10
                       (PIU)--O  (PIU)--O  (PIG)--V  (PIG)--V  (SGU)--V
     Eigenvalues --    -0.60511  -0.60511   0.16212   0.16212   0.57980
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000  -0.09395
   2        2S          0.00000   0.00000   0.00000   0.00000   0.20526
   3        2PX         0.43230   0.00000   0.43563   0.00000   0.00000
   4        2PY         0.00000   0.43230   0.00000   0.43563   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000  -0.07527
   6        3S          0.00000   0.00000   0.00000   0.00000   3.94318
   7        3PX         0.25250   0.00000   0.66632   0.00000   0.00000
   8        3PY         0.00000   0.25250   0.00000   0.66632   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000  -2.67014
  10        4XX         0.00000   0.00000   0.00000   0.00000  -0.00159
  11        4YY         0.00000   0.00000   0.00000   0.00000  -0.00159
  12        4ZZ         0.00000   0.00000   0.00000   0.00000   0.08102
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ        -0.04729   0.00000   0.01350   0.00000   0.00000
  15        4YZ         0.00000  -0.04729   0.00000   0.01350   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.09395
  17        2S          0.00000   0.00000   0.00000   0.00000  -0.20526
  18        2PX         0.43230   0.00000  -0.43563   0.00000   0.00000
  19        2PY         0.00000   0.43230   0.00000  -0.43563   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000  -0.07527
  21        3S          0.00000   0.00000   0.00000   0.00000  -3.94318
  22        3PX         0.25250   0.00000  -0.66632   0.00000   0.00000
  23        3PY         0.00000   0.25250   0.00000  -0.66632   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -2.67014
  25        4XX         0.00000   0.00000   0.00000   0.00000   0.00159
  26        4YY         0.00000   0.00000   0.00000   0.00000   0.00159
  27        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.08102
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.04729   0.00000   0.01350   0.00000   0.00000
  30        4YZ         0.00000   0.04729   0.00000   0.01350   0.00000
                          11        12        13        14        15
                       (SGG)--V  (SGG)--V  (PIU)--V  (PIU)--V  (PIG)--V
     Eigenvalues --     0.77850   0.83766   0.84081   0.84081   1.01126
   1 1   N  1S          0.02914   0.00918   0.00000   0.00000   0.00000
   2        2S          0.57084  -0.62913   0.00000   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.63859   0.00000  -0.72605
   4        2PY         0.00000   0.00000   0.00000   0.63859   0.00000
   5        2PZ        -0.30314  -0.43203   0.00000   0.00000   0.00000
   6        3S         -0.49665   0.98680   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000  -0.62024   0.00000   1.16059
   8        3PY         0.00000   0.00000   0.00000  -0.62024   0.00000
   9        3PZ         0.80990   0.52371   0.00000   0.00000   0.00000
  10        4XX         0.08183  -0.15513   0.00000   0.00000   0.00000
  11        4YY         0.08183  -0.15513   0.00000   0.00000   0.00000
  12        4ZZ         0.18623  -0.15387   0.00000   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.10066   0.00000  -0.06631
  15        4YZ         0.00000   0.00000   0.00000  -0.10066   0.00000
  16 2   N  1S          0.02914   0.00918   0.00000   0.00000   0.00000
  17        2S          0.57084  -0.62913   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.63859   0.00000   0.72605
  19        2PY         0.00000   0.00000   0.00000   0.63859   0.00000
  20        2PZ         0.30314   0.43203   0.00000   0.00000   0.00000
  21        3S         -0.49665   0.98680   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000  -0.62024   0.00000  -1.16059
  23        3PY         0.00000   0.00000   0.00000  -0.62024   0.00000
  24        3PZ        -0.80990  -0.52371   0.00000   0.00000   0.00000
  25        4XX         0.08183  -0.15513   0.00000   0.00000   0.00000
  26        4YY         0.08183  -0.15513   0.00000   0.00000   0.00000
  27        4ZZ         0.18623  -0.15387   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.10066   0.00000  -0.06631
  30        4YZ         0.00000   0.00000   0.00000   0.10066   0.00000
                          16        17        18        19        20
                       (PIG)--V  (SGU)--V  (SGU)--V  (DLTG)--  (DLTG)--
     Eigenvalues --     1.01126   1.05095   1.47055   1.72269   1.72269
   1 1   N  1S          0.00000  -0.07887  -0.01828   0.00000   0.00000
   2        2S          0.00000  -0.36422  -1.22653   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        2PY        -0.72605   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000  -0.66107   0.33638   0.00000   0.00000
   6        3S          0.00000   2.10212   6.57609   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   8        3PY         1.16059   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000  -0.40593  -3.01705   0.00000   0.00000
  10        4XX         0.00000  -0.03993  -0.25900   0.00000   0.56611
  11        4YY         0.00000  -0.03993  -0.25900   0.00000  -0.56611
  12        4ZZ         0.00000  -0.35804   0.06022   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.65369   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ        -0.06631   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.07887   0.01828   0.00000   0.00000
  17        2S          0.00000   0.36422   1.22653   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.72605   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000  -0.66107   0.33638   0.00000   0.00000
  21        3S          0.00000  -2.10212  -6.57609   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        3PY        -1.16059   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000  -0.40593  -3.01705   0.00000   0.00000
  25        4XX         0.00000   0.03993   0.25900   0.00000   0.56611
  26        4YY         0.00000   0.03993   0.25900   0.00000  -0.56611
  27        4ZZ         0.00000   0.35804  -0.06022   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.65369   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ        -0.06631   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
                       (PIU)--V  (PIU)--V  (DLTU)--  (DLTU)--  (SGG)--V
     Eigenvalues --     1.83771   1.83771   2.24851   2.24851   2.72087
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   0.12343
   2        2S          0.00000   0.00000   0.00000   0.00000   0.32367
   3        2PX         0.28427   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.28427   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000  -0.34341
   6        3S          0.00000   0.00000   0.00000   0.00000  -0.51979
   7        3PX        -0.06640   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000  -0.06640   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.55196
  10        4XX         0.00000   0.00000   0.67222   0.00000   0.66727
  11        4YY         0.00000   0.00000  -0.67222   0.00000   0.66727
  12        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.55102
  13        4XY         0.00000   0.00000   0.00000   0.77621   0.00000
  14        4XZ         0.59581   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.59581   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.12343
  17        2S          0.00000   0.00000   0.00000   0.00000   0.32367
  18        2PX         0.28427   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.28427   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.34341
  21        3S          0.00000   0.00000   0.00000   0.00000  -0.51979
  22        3PX        -0.06640   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000  -0.06640   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -0.55196
  25        4XX         0.00000   0.00000  -0.67222   0.00000   0.66727
  26        4YY         0.00000   0.00000   0.67222   0.00000   0.66727
  27        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.55102
  28        4XY         0.00000   0.00000   0.00000  -0.77621   0.00000
  29        4XZ        -0.59581   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000  -0.59581   0.00000   0.00000   0.00000
                          26        27        28        29        30
                       (PIG)--V  (PIG)--V  (SGU)--V  (SGG)--V  (SGU)--V
     Eigenvalues --     2.92679   2.92679   3.19407   3.67604   3.97569
   1 1   N  1S          0.00000   0.00000  -0.00714  -0.24551  -0.34792
   2        2S          0.00000   0.00000   0.43839   1.28253   0.58082
   3        2PX        -0.23894   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000  -0.23894   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -1.08966  -0.13931   0.42982
   6        3S          0.00000   0.00000   3.08744   0.80100   3.74816
   7        3PX        -0.45928   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000  -0.45928   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -1.64806   0.05131  -1.16230
  10        4XX         0.00000   0.00000  -0.50574  -0.79351  -1.06885
  11        4YY         0.00000   0.00000  -0.50574  -0.79351  -1.06885
  12        4ZZ         0.00000   0.00000   1.32073  -1.08293  -1.20955
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         1.09822   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   1.09822   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00714  -0.24551   0.34792
  17        2S          0.00000   0.00000  -0.43839   1.28253  -0.58082
  18        2PX         0.23894   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.23894   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -1.08966   0.13931   0.42982
  21        3S          0.00000   0.00000  -3.08744   0.80100  -3.74816
  22        3PX         0.45928   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.45928   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000  -1.64806  -0.05131  -1.16230
  25        4XX         0.00000   0.00000   0.50574  -0.79351   1.06885
  26        4YY         0.00000   0.00000   0.50574  -0.79351   1.06885
  27        4ZZ         0.00000   0.00000  -1.32073  -1.08293   1.20955
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         1.09822   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   1.09822   0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   N  1S          2.08017
   2        2S         -0.17065   0.49947
   3        2PX         0.00000   0.00000   0.41462
   4        2PY         0.00000   0.00000   0.00000   0.41462
   5        2PZ        -0.04715   0.08153   0.00000   0.00000   0.61057
   6        3S         -0.24381   0.52014   0.00000   0.00000   0.40997
   7        3PX         0.00000   0.00000   0.21506   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.21506   0.00000
   9        3PZ        -0.03210   0.06069   0.00000   0.00000   0.23113
  10        4XX        -0.00450  -0.00926   0.00000   0.00000   0.00959
  11        4YY        -0.00450  -0.00926   0.00000   0.00000   0.00959
  12        4ZZ        -0.00224  -0.00570   0.00000   0.00000  -0.04841
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.03619   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.03619   0.00000
  16 2   N  1S          0.01087  -0.01860   0.00000   0.00000   0.07932
  17        2S         -0.01860   0.02368   0.00000   0.00000  -0.18586
  18        2PX         0.00000   0.00000   0.35524   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.35524   0.00000
  20        2PZ        -0.07932   0.18586   0.00000   0.00000  -0.40017
  21        3S          0.05115  -0.14398   0.00000   0.00000   0.02324
  22        3PX         0.00000   0.00000   0.19670   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.19670   0.00000
  24        3PZ        -0.00954   0.02907   0.00000   0.00000  -0.16401
  25        4XX         0.00348  -0.00747   0.00000   0.00000   0.00880
  26        4YY         0.00348  -0.00747   0.00000   0.00000   0.00880
  27        4ZZ        -0.01393   0.02682   0.00000   0.00000  -0.02831
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.03681   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.03681   0.00000
                           6         7         8         9        10
   6        3S          0.80646
   7        3PX         0.00000   0.12036
   8        3PY         0.00000   0.00000   0.12036
   9        3PZ         0.19562   0.00000   0.00000   0.10961
  10        4XX         0.00097   0.00000   0.00000   0.00305   0.00432
  11        4YY         0.00097   0.00000   0.00000   0.00305  -0.00077
  12        4ZZ        -0.03375   0.00000   0.00000  -0.01429  -0.00195
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.01909   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000  -0.01909   0.00000   0.00000
  16 2   N  1S          0.05115   0.00000   0.00000   0.00954   0.00348
  17        2S         -0.14398   0.00000   0.00000  -0.02907  -0.00747
  18        2PX         0.00000   0.19670   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.19670   0.00000   0.00000
  20        2PZ        -0.02324   0.00000   0.00000  -0.16401  -0.00880
  21        3S         -0.19917   0.00000   0.00000   0.05990  -0.00246
  22        3PX         0.00000   0.11053   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.11053   0.00000   0.00000
  24        3PZ        -0.05990   0.00000   0.00000  -0.07231  -0.00186
  25        4XX        -0.00246   0.00000   0.00000   0.00186   0.00118
  26        4YY        -0.00246   0.00000   0.00000   0.00186  -0.00036
  27        4ZZ         0.01428   0.00000   0.00000  -0.01166  -0.00103
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01999   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.01999   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00432
  12        4ZZ        -0.00195   0.00914
  13        4XY         0.00000   0.00000   0.00339
  14        4XZ         0.00000   0.00000   0.00000   0.00728
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
  16 2   N  1S          0.00348  -0.01393   0.00000   0.00000   0.00000
  17        2S         -0.00747   0.02682   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000  -0.03681   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000  -0.03681
  20        2PZ        -0.00880   0.02831   0.00000   0.00000   0.00000
  21        3S         -0.00246   0.01428   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000  -0.01999   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000  -0.01999
  24        3PZ        -0.00186   0.01166   0.00000   0.00000   0.00000
  25        4XX        -0.00036  -0.00103   0.00000   0.00000   0.00000
  26        4YY         0.00118  -0.00103   0.00000   0.00000   0.00000
  27        4ZZ        -0.00103   0.00142   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00103   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000  -0.00387   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.00387
                          16        17        18        19        20
  16 2   N  1S          2.08017
  17        2S         -0.17065   0.49947
  18        2PX         0.00000   0.00000   0.41462
  19        2PY         0.00000   0.00000   0.00000   0.41462
  20        2PZ         0.04715  -0.08153   0.00000   0.00000   0.61057
  21        3S         -0.24381   0.52014   0.00000   0.00000  -0.40997
  22        3PX         0.00000   0.00000   0.21506   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21506   0.00000
  24        3PZ         0.03210  -0.06069   0.00000   0.00000   0.23113
  25        4XX        -0.00450  -0.00926   0.00000   0.00000  -0.00959
  26        4YY        -0.00450  -0.00926   0.00000   0.00000  -0.00959
  27        4ZZ        -0.00224  -0.00570   0.00000   0.00000   0.04841
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.03619   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.03619   0.00000
                          21        22        23        24        25
  21        3S          0.80646
  22        3PX         0.00000   0.12036
  23        3PY         0.00000   0.00000   0.12036
  24        3PZ        -0.19562   0.00000   0.00000   0.10961
  25        4XX         0.00097   0.00000   0.00000  -0.00305   0.00432
  26        4YY         0.00097   0.00000   0.00000  -0.00305  -0.00077
  27        4ZZ        -0.03375   0.00000   0.00000   0.01429  -0.00195
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01909   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.01909   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00432
  27        4ZZ        -0.00195   0.00914
  28        4XY         0.00000   0.00000   0.00339
  29        4XZ         0.00000   0.00000   0.00000   0.00728
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   N  1S          2.08017
   2        2S         -0.03792   0.49947
   3        2PX         0.00000   0.00000   0.41462
   4        2PY         0.00000   0.00000   0.00000   0.41462
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.61057
   6        3S         -0.04190   0.40337   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.11168   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.11168   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.12002
  10        4XX        -0.00023  -0.00589   0.00000   0.00000   0.00000
  11        4YY        -0.00023  -0.00589   0.00000   0.00000   0.00000
  12        4ZZ        -0.00011  -0.00362   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  -0.00040   0.00000   0.00000  -0.00369
  17        2S         -0.00040   0.00506   0.00000   0.00000   0.05418
  18        2PX         0.00000   0.00000   0.04308   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.04308   0.00000
  20        2PZ        -0.00369   0.05418   0.00000   0.00000   0.13513
  21        3S          0.00354  -0.05418   0.00000   0.00000  -0.00551
  22        3PX         0.00000   0.00000   0.04812   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.04812   0.00000
  24        3PZ        -0.00124   0.01635   0.00000   0.00000   0.02020
  25        4XX         0.00001  -0.00087   0.00000   0.00000  -0.00132
  26        4YY         0.00001  -0.00087   0.00000   0.00000  -0.00132
  27        4ZZ        -0.00161   0.01237   0.00000   0.00000   0.01242
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.01035   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.01035   0.00000
                           6         7         8         9        10
   6        3S          0.80646
   7        3PX         0.00000   0.12036
   8        3PY         0.00000   0.00000   0.12036
   9        3PZ         0.00000   0.00000   0.00000   0.10961
  10        4XX         0.00065   0.00000   0.00000   0.00000   0.00432
  11        4YY         0.00065   0.00000   0.00000   0.00000  -0.00026
  12        4ZZ        -0.02262   0.00000   0.00000   0.00000  -0.00065
  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          0.00354   0.00000   0.00000  -0.00124   0.00001
  17        2S         -0.05418   0.00000   0.00000   0.01635  -0.00087
  18        2PX         0.00000   0.04812   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.04812   0.00000   0.00000
  20        2PZ        -0.00551   0.00000   0.00000   0.02020  -0.00132
  21        3S         -0.12455   0.00000   0.00000  -0.03629  -0.00079
  22        3PX         0.00000   0.06912   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.06912   0.00000   0.00000
  24        3PZ        -0.03629   0.00000   0.00000  -0.00276  -0.00091
  25        4XX        -0.00079   0.00000   0.00000  -0.00091   0.00020
  26        4YY        -0.00079   0.00000   0.00000  -0.00091  -0.00002
  27        4ZZ         0.00635   0.00000   0.00000   0.00492  -0.00027
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00449   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00449   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00432
  12        4ZZ        -0.00065   0.00914
  13        4XY         0.00000   0.00000   0.00339
  14        4XZ         0.00000   0.00000   0.00000   0.00728
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
  16 2   N  1S          0.00001  -0.00161   0.00000   0.00000   0.00000
  17        2S         -0.00087   0.01237   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.01035   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.01035
  20        2PZ        -0.00132   0.01242   0.00000   0.00000   0.00000
  21        3S         -0.00079   0.00635   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00449   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00449
  24        3PZ        -0.00091   0.00492   0.00000   0.00000   0.00000
  25        4XX        -0.00002  -0.00027   0.00000   0.00000   0.00000
  26        4YY         0.00020  -0.00027   0.00000   0.00000   0.00000
  27        4ZZ        -0.00027   0.00068   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00017   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00168   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00168
                          16        17        18        19        20
  16 2   N  1S          2.08017
  17        2S         -0.03792   0.49947
  18        2PX         0.00000   0.00000   0.41462
  19        2PY         0.00000   0.00000   0.00000   0.41462
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.61057
  21        3S         -0.04190   0.40337   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.11168   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.11168   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000   0.12002
  25        4XX        -0.00023  -0.00589   0.00000   0.00000   0.00000
  26        4YY        -0.00023  -0.00589   0.00000   0.00000   0.00000
  27        4ZZ        -0.00011  -0.00362   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          0.80646
  22        3PX         0.00000   0.12036
  23        3PY         0.00000   0.00000   0.12036
  24        3PZ         0.00000   0.00000   0.00000   0.10961
  25        4XX         0.00065   0.00000   0.00000   0.00000   0.00432
  26        4YY         0.00065   0.00000   0.00000   0.00000  -0.00026
  27        4ZZ        -0.02262   0.00000   0.00000   0.00000  -0.00065
  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         0.00432
  27        4ZZ        -0.00065   0.00914
  28        4XY         0.00000   0.00000   0.00339
  29        4XZ         0.00000   0.00000   0.00000   0.00728
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
     Gross orbital populations:
                           1
   1 1   N  1S          1.99639
   2        2S          0.88115
   3        2PX         0.62784
   4        2PY         0.62784
   5        2PZ         0.94067
   6        3S          0.93439
   7        3PX         0.35377
   8        3PY         0.35377
   9        3PZ         0.22899
  10        4XX        -0.00602
  11        4YY        -0.00602
  12        4ZZ         0.01608
  13        4XY         0.00357
  14        4XZ         0.02379
  15        4YZ         0.02379
  16 2   N  1S          1.99639
  17        2S          0.88115
  18        2PX         0.62784
  19        2PY         0.62784
  20        2PZ         0.94067
  21        3S          0.93439
  22        3PX         0.35377
  23        3PY         0.35377
  24        3PZ         0.22899
  25        4XX        -0.00602
  26        4YY        -0.00602
  27        4ZZ         0.01608
  28        4XY         0.00357
  29        4XZ         0.02379
  30        4YZ         0.02379
          Condensed to atoms (all electrons):
               1          2
     1  N    6.468105   0.531895
     2  N    0.531895   6.468105
 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>=             39.3996
 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=            -10.1522   YY=            -10.1522   ZZ=            -11.8437
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.5638   YY=              0.5638   ZZ=             -1.1277
   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=             -8.1792 YYYY=             -8.1792 ZZZZ=            -31.6949 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.7264 XXZZ=             -6.2377 YYZZ=             -6.2377
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.328565168301D+01 E-N=-3.023255655671D+02  KE= 1.088248945861D+02
 Symmetry AG   KE= 5.303937061896D+01
 Symmetry B1G  KE= 1.341577042651D-02
 Symmetry B2G  KE= 2.029696068265D-01
 Symmetry B3G  KE= 2.029696068265D-01
 Symmetry AU   KE= 6.062489534766D-03
 Symmetry B1U  KE= 4.889217501320D+01
 Symmetry B2U  KE= 3.233965740177D+00
 Symmetry B3U  KE= 3.233965740177D+00
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1 (SGG)--O                -15.701543         22.073662
   2 (SGU)--O                -15.698427         22.107999
   3 (SGG)--O                 -1.462148          2.473040
   4 (SGU)--O                 -0.781401          2.291783
   5 (SGG)--O                 -0.628692          2.011214
   6 (PIU)--O                 -0.605113          1.606385
   7 (PIU)--O                 -0.605113          1.606385
   8 (PIG)--V                  0.162122          1.761821
   9 (PIG)--V                  0.162122          1.761821
  10 (SGU)--V                  0.579799          1.444254
  11 (SGG)--V                  0.778505          1.455235
  12 (SGG)--V                  0.837664          2.056732
  13 (PIU)--V                  0.840807          2.405228
  14 (PIU)--V                  0.840807          2.405228
  15 (PIG)--V                  1.011263          2.970485
  16 (PIG)--V                  1.011263          2.970485
  17 (SGU)--V                  1.050949          3.246989
  18 (SGU)--V                  1.470548          3.067996
  19 (DLTG)--V                 1.722694          2.593986
  20 (DLTG)--V                 1.722694          2.593986
  21 (PIU)--V                  1.837714          3.014725
  22 (PIU)--V                  1.837714          3.014725
  23 (DLTU)--V                 2.248512          3.090480
  24 (DLTU)--V                 2.248512          3.090480
  25 (SGG)--V                  2.720871          4.082976
  26 (PIG)--V                  2.926785          3.933275
  27 (PIG)--V                  2.926785          3.933275
  28 (SGU)--V                  3.194069          5.979114
  29 (SGG)--V                  3.676044          8.534064
  30 (SGU)--V                  3.975687          9.624903
 Total kinetic energy from orbitals= 1.083409390715D+02
 Calling FoFJK, ICntrl=  10002127 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   -0.000004427
      2        7           0.000000000    0.000000000    0.000004427
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000004427 RMS     0.000002556
 NDeriv=   6 NFrqRd=  0 NDerD0=   0 MskFDP=       0 MskDFD=       0 MskDF0=       0
 At 1st pt F.D. properties file   721 does not exist.
 At 1st pt F.D. properties file   722 does not exist.
 D2Numr ... symmetry will be used.
 Standard basis: 6-31G(d,p) (6D, 7F)
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        23.2856422936 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    2 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned off.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  4.64D-03  NBF=    30
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    30
 Initial guess from the checkpoint file:  "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
 B after Tr=     0.000945    0.000000    0.000000
         Rot=    1.000000    0.000000   -0.000449    0.000000 Ang=  -0.05 deg.
 Keep R1 ints in memory in canonical form, NReq=957139.
 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(RHF) =  -108.939832319     A.U. after    2 cycles
            NFock=  2  Conv=0.39D-08     -V/T= 2.0055
 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2 UseB2=F ITyADJ=14
 ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Range of M.O.s used for correlation:     3    30
 NBasis=    30 NAE=     7 NBE=     7 NFC=     2 NFV=     0
 NROrb=     28 NOA=     5 NOB=     5 NVA=    23 NVB=    23
 Semi-Direct transformation.
 ModeAB=           2 MOrb=             5 LenV=     805134781
 LASXX=        46055 LTotXX=       46055 LenRXX=       46055
 LTotAB=       51055 MaxLAS=       65100 LenRXY=       65100
 NonZer=       92110 LenScr=      785920 LnRSAI=           0
 LnScr1=           0 LExtra=     5021488 Total=      5918563
 MaxDsk=  1342177280 SrtSym=           F ITran=            4
 JobTyp=0 Pass  1:  I=   1 to   5.
 (rs|ai) integrals will be sorted in core.
 Spin components of T(2) and E(2):
     alpha-alpha T2 =       0.1491569756D-01 E2=     -0.4202220176D-01
     alpha-beta  T2 =       0.8185839748D-01 E2=     -0.2307088020D+00
     beta-beta   T2 =       0.1491569756D-01 E2=     -0.4202220176D-01
 ANorm=    0.1054367010D+01
 E2 =    -0.3147532055D+00 EUMP2 =    -0.10925458552480D+03
 Keep R2 and R3 ints in memory in canonical form, NReq=1037936.
 Iterations=  50 Convergence= 0.100D-07
 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 MP4(R+Q)=  0.61833310D-02
 E3=        0.70143166D-02        EUMP3=      -0.10924757121D+03
 E4(DQ)=   -0.52900730D-02        UMP4(DQ)=   -0.10925286128D+03
 E4(SDQ)=  -0.99072017D-02        UMP4(SDQ)=  -0.10925747841D+03
 DE(Corr)= -0.30137990     E(Corr)=     -109.24121222    
 NORM(A)=   0.10507046D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31414888     E(CORR)=     -109.25398120     Delta=-1.28D-02
 NORM(A)=   0.10566143D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31488831     E(CORR)=     -109.25472063     Delta=-7.39D-04
 NORM(A)=   0.10578063D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31584131     E(CORR)=     -109.25567363     Delta=-9.53D-04
 NORM(A)=   0.10581930D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31595491     E(CORR)=     -109.25578723     Delta=-1.14D-04
 NORM(A)=   0.10582134D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596127     E(CORR)=     -109.25579359     Delta=-6.36D-06
 NORM(A)=   0.10582112D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596149     E(CORR)=     -109.25579381     Delta=-2.17D-07
 NORM(A)=   0.10582131D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596138     E(CORR)=     -109.25579370     Delta= 1.05D-07
 NORM(A)=   0.10582127D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596147     E(CORR)=     -109.25579379     Delta=-8.53D-08
 NORM(A)=   0.10582127D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596144     E(CORR)=     -109.25579376     Delta= 2.93D-08
 NORM(A)=   0.10582127D+01
 Iteration Nr.  11
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596144     E(CORR)=     -109.25579376     Delta=-4.36D-10
 NORM(A)=   0.10582127D+01
 Largest amplitude= 7.48D-02

 Z-AMPLITUDE ITERATIONS

 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655319D+00          E(Z)=    -0.10924638551D+03
 NORM(A)=   0.10582128D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655322D+00          E(Z)=    -0.10924638554D+03
 NORM(A)=   0.10582126D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655316D+00          E(Z)=    -0.10924638548D+03
 NORM(A)=   0.10582141D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655352D+00          E(Z)=    -0.10924638584D+03
 NORM(A)=   0.10582112D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655285D+00          E(Z)=    -0.10924638517D+03
 NORM(A)=   0.10535088D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539081D+00          E(Z)=    -0.10924522313D+03
 NORM(A)=   0.10535291D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539251D+00          E(Z)=    -0.10924522483D+03
 NORM(A)=   0.10535177D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539213D+00          E(Z)=    -0.10924522445D+03
 NORM(A)=   0.10535183D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539242D+00          E(Z)=    -0.10924522474D+03
 NORM(A)=   0.10535183D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539245D+00          E(Z)=    -0.10924522477D+03
 NORM(A)=   0.10535183D+01
 Iteration Nr.  11
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539245D+00          E(Z)=    -0.10924522477D+03
 NORM(A)=   0.10535183D+01
 Discarding MO integrals.
          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 canonical form, NReq=939831.
          There are     1 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=     1.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.63D-03 Max=5.33D-02 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.66D-03 Max=1.49D-02 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.95D-04 Max=9.42D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.46D-05 Max=1.85D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.54D-06 Max=8.23D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.25D-07 Max=6.65D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.34D-09 Max=2.61D-08 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.65D-10 Max=1.48D-09 NDo=     1
 LinEq1:  Iter=  8 NonCon=     0 RMS=2.45D-11 Max=1.34D-10 NDo=     1
 Linear equations converged to 1.000D-10 1.000D-09 after     8 iterations.
 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 QCI/CC density.

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

 Alpha  occ. eigenvalues --  -15.70154 -15.69843  -1.46215  -0.78140  -0.62869
 Alpha  occ. eigenvalues --   -0.60511  -0.60511
 Alpha virt. eigenvalues --    0.16212   0.16212   0.57980   0.77850   0.83766
 Alpha virt. eigenvalues --    0.84081   0.84081   1.01126   1.01126   1.05095
 Alpha virt. eigenvalues --    1.47055   1.72269   1.72269   1.83771   1.83771
 Alpha virt. eigenvalues --    2.24851   2.24851   2.72087   2.92678   2.92678
 Alpha virt. eigenvalues --    3.19407   3.67604   3.97569
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                           O         O         O         O         O
     Eigenvalues --   -15.70154 -15.69843  -1.46215  -0.78140  -0.62869
   1 1   N  1S          0.70344   0.70397  -0.15810  -0.14695  -0.05551
   2        2S          0.01680   0.01706   0.33772   0.33513   0.10723
   3        2PX         0.00000   0.00000  -0.00019   0.00020   0.00041
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
   5        2PZ        -0.00139  -0.00221  -0.21638   0.21834   0.45904
   6        3S          0.00026  -0.00114   0.18880   0.48645   0.32927
   7        3PX         0.00000   0.00000  -0.00003   0.00007   0.00018
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00044   0.00044  -0.03526   0.07819   0.20454
  10        4XX        -0.00262  -0.00255  -0.01124   0.00140   0.00640
  11        4YY        -0.00262  -0.00255  -0.01124   0.00140   0.00640
  12        4ZZ        -0.00209  -0.00070   0.03047  -0.01765  -0.03013
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00004  -0.00002  -0.00004
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.70344  -0.70397  -0.15810   0.14695  -0.05551
  17        2S          0.01680  -0.01706   0.33772  -0.33513   0.10723
  18        2PX         0.00000   0.00000   0.00019   0.00020  -0.00041
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00139  -0.00221   0.21638   0.21834  -0.45904
  21        3S          0.00026   0.00114   0.18880  -0.48645   0.32927
  22        3PX         0.00000   0.00000   0.00003   0.00007  -0.00018
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        3PZ        -0.00044   0.00044   0.03526   0.07819  -0.20454
  25        4XX        -0.00262   0.00255  -0.01124  -0.00140   0.00640
  26        4YY        -0.00262   0.00255  -0.01124  -0.00140   0.00640
  27        4ZZ        -0.00209   0.00070   0.03047   0.01765  -0.03013
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00004   0.00002  -0.00004
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                           6         7         8         9        10
                           O         O         V         V         V
     Eigenvalues --    -0.60511  -0.60511   0.16212   0.16212   0.57980
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000  -0.09395
   2        2S          0.00000   0.00000   0.00000   0.00000   0.20526
   3        2PX         0.34377   0.26211  -0.12310   0.41788  -0.00007
   4        2PY        -0.26211   0.34377   0.41788   0.12310   0.00000
   5        2PZ        -0.00031  -0.00024   0.00011  -0.00038  -0.07527
   6        3S          0.00000   0.00000   0.00000   0.00000   3.94317
   7        3PX         0.20080   0.15310  -0.18829   0.63916  -0.00240
   8        3PY        -0.15310   0.20080   0.63916   0.18829   0.00000
   9        3PZ        -0.00018  -0.00014   0.00017  -0.00057  -2.67014
  10        4XX        -0.00006  -0.00004  -0.00001   0.00002  -0.00159
  11        4YY         0.00000   0.00000   0.00000   0.00000  -0.00159
  12        4ZZ         0.00006   0.00004   0.00001  -0.00002   0.08102
  13        4XY         0.00003  -0.00003   0.00001   0.00000   0.00000
  14        4XZ        -0.03760  -0.02867  -0.00381   0.01295   0.00009
  15        4YZ         0.02867  -0.03760   0.01295   0.00381   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.09395
  17        2S          0.00000   0.00000   0.00000   0.00000  -0.20526
  18        2PX         0.34377   0.26211   0.12310  -0.41788  -0.00007
  19        2PY        -0.26211   0.34377  -0.41788  -0.12310   0.00000
  20        2PZ        -0.00031  -0.00024  -0.00011   0.00038  -0.07527
  21        3S          0.00000   0.00000   0.00000   0.00000  -3.94317
  22        3PX         0.20080   0.15310   0.18829  -0.63916  -0.00240
  23        3PY        -0.15310   0.20080  -0.63916  -0.18829   0.00000
  24        3PZ        -0.00018  -0.00014  -0.00017   0.00057  -2.67014
  25        4XX         0.00006   0.00004  -0.00001   0.00002   0.00159
  26        4YY         0.00000   0.00000   0.00000   0.00000   0.00159
  27        4ZZ        -0.00006  -0.00004   0.00001  -0.00002  -0.08102
  28        4XY        -0.00003   0.00003   0.00001   0.00000   0.00000
  29        4XZ         0.03760   0.02867  -0.00381   0.01295  -0.00009
  30        4YZ        -0.02867   0.03760   0.01295   0.00381   0.00000
                          11        12        13        14        15
                           V         V         V         V         V
     Eigenvalues --     0.77850   0.83766   0.84081   0.84081   1.01126
   1 1   N  1S          0.02914   0.00918   0.00000   0.00000   0.00000
   2        2S          0.57085  -0.62913   0.00000   0.00000   0.00000
   3        2PX        -0.00027  -0.00039  -0.43492   0.46760  -0.72604
   4        2PY         0.00000   0.00000   0.46760   0.43492   0.00282
   5        2PZ        -0.30314  -0.43203   0.00039  -0.00042   0.00065
   6        3S         -0.49665   0.98679   0.00000   0.00000   0.00000
   7        3PX         0.00073   0.00047   0.42242  -0.45416   1.16058
   8        3PY         0.00000   0.00000  -0.45416  -0.42242  -0.00451
   9        3PZ         0.80990   0.52371  -0.00038   0.00041  -0.00104
  10        4XX         0.08183  -0.15513   0.00011  -0.00011  -0.00010
  11        4YY         0.08183  -0.15513   0.00000   0.00000   0.00000
  12        4ZZ         0.18623  -0.15387  -0.00011   0.00011   0.00010
  13        4XY         0.00000   0.00000  -0.00007  -0.00006   0.00000
  14        4XZ         0.00011   0.00000   0.06855  -0.07370  -0.06631
  15        4YZ         0.00000   0.00000  -0.07370  -0.06855   0.00026
  16 2   N  1S          0.02914   0.00918   0.00000   0.00000   0.00000
  17        2S          0.57085  -0.62913   0.00000   0.00000   0.00000
  18        2PX         0.00027   0.00039  -0.43492   0.46760   0.72604
  19        2PY         0.00000   0.00000   0.46760   0.43492  -0.00282
  20        2PZ         0.30314   0.43203   0.00039  -0.00042  -0.00065
  21        3S         -0.49665   0.98679   0.00000   0.00000   0.00000
  22        3PX        -0.00073  -0.00047   0.42242  -0.45416  -1.16058
  23        3PY         0.00000   0.00000  -0.45416  -0.42242   0.00451
  24        3PZ        -0.80990  -0.52371  -0.00038   0.00041   0.00104
  25        4XX         0.08183  -0.15513  -0.00011   0.00011  -0.00010
  26        4YY         0.08183  -0.15513   0.00000   0.00000   0.00000
  27        4ZZ         0.18623  -0.15387   0.00011  -0.00011   0.00010
  28        4XY         0.00000   0.00000   0.00007   0.00006   0.00000
  29        4XZ         0.00011   0.00000  -0.06855   0.07370  -0.06631
  30        4YZ         0.00000   0.00000   0.07370   0.06855   0.00026
                          16        17        18        19        20
                           V         V         V         V         V
     Eigenvalues --     1.01126   1.05095   1.47055   1.72269   1.72269
   1 1   N  1S          0.00000  -0.07887  -0.01828   0.00000   0.00000
   2        2S          0.00000  -0.36421  -1.22653   0.00000   0.00000
   3        2PX        -0.00282  -0.00059   0.00030   0.00000   0.00000
   4        2PY        -0.72604   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000  -0.66107   0.33638   0.00000   0.00000
   6        3S          0.00000   2.10211   6.57608   0.00000   0.00000
   7        3PX         0.00451  -0.00036  -0.00271   0.00000   0.00000
   8        3PY         1.16058   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000  -0.40593  -3.01704   0.00000   0.00000
  10        4XX         0.00000  -0.03993  -0.25899   0.00019   0.56611
  11        4YY         0.00000  -0.03993  -0.25900  -0.00019  -0.56611
  12        4ZZ         0.00000  -0.35804   0.06022   0.00000   0.00000
  13        4XY        -0.00006   0.00000   0.00000   0.65369  -0.00022
  14        4XZ        -0.00026  -0.00033   0.00033   0.00000  -0.00059
  15        4YZ        -0.06631   0.00000   0.00000  -0.00059   0.00000
  16 2   N  1S          0.00000   0.07887   0.01828   0.00000   0.00000
  17        2S          0.00000   0.36421   1.22653   0.00000   0.00000
  18        2PX         0.00282  -0.00059   0.00030   0.00000   0.00000
  19        2PY         0.72604   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000  -0.66107   0.33638   0.00000   0.00000
  21        3S          0.00000  -2.10211  -6.57608   0.00000   0.00000
  22        3PX        -0.00451  -0.00036  -0.00271   0.00000   0.00000
  23        3PY        -1.16058   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000  -0.40593  -3.01704   0.00000   0.00000
  25        4XX         0.00000   0.03993   0.25899   0.00019   0.56611
  26        4YY         0.00000   0.03993   0.25900  -0.00019  -0.56611
  27        4ZZ         0.00000   0.35804  -0.06022   0.00000   0.00000
  28        4XY        -0.00006   0.00000   0.00000   0.65369  -0.00022
  29        4XZ        -0.00026   0.00033  -0.00033   0.00000  -0.00059
  30        4YZ        -0.06631   0.00000   0.00000  -0.00059   0.00000
                          21        22        23        24        25
                           V         V         V         V         V
     Eigenvalues --     1.83771   1.83771   2.24851   2.24851   2.72087
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   0.12343
   2        2S          0.00000   0.00000   0.00000   0.00000   0.32367
   3        2PX         0.28419  -0.00662   0.00000   0.00000  -0.00031
   4        2PY         0.00662   0.28419   0.00000   0.00000   0.00000
   5        2PZ        -0.00026   0.00001   0.00000   0.00000  -0.34341
   6        3S          0.00000   0.00000   0.00000   0.00000  -0.51979
   7        3PX        -0.06638   0.00155   0.00000   0.00000   0.00050
   8        3PY        -0.00155  -0.06638   0.00000   0.00000   0.00000
   9        3PZ         0.00006   0.00000   0.00000   0.00000   0.55195
  10        4XX         0.00093  -0.00002   0.67222  -0.00007   0.66726
  11        4YY         0.00000   0.00000  -0.67222   0.00007   0.66727
  12        4ZZ        -0.00093   0.00002   0.00000   0.00000  -0.55102
  13        4XY         0.00001   0.00053   0.00008   0.77621   0.00000
  14        4XZ         0.59565  -0.01387  -0.00070   0.00000  -0.00126
  15        4YZ         0.01387   0.59565   0.00000  -0.00070   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.12343
  17        2S          0.00000   0.00000   0.00000   0.00000   0.32367
  18        2PX         0.28419  -0.00662   0.00000   0.00000   0.00031
  19        2PY         0.00662   0.28419   0.00000   0.00000   0.00000
  20        2PZ        -0.00026   0.00001   0.00000   0.00000   0.34341
  21        3S          0.00000   0.00000   0.00000   0.00000  -0.51979
  22        3PX        -0.06638   0.00155   0.00000   0.00000  -0.00050
  23        3PY        -0.00155  -0.06638   0.00000   0.00000   0.00000
  24        3PZ         0.00006   0.00000   0.00000   0.00000  -0.55195
  25        4XX        -0.00093   0.00002  -0.67222   0.00007   0.66726
  26        4YY         0.00000   0.00000   0.67222  -0.00007   0.66727
  27        4ZZ         0.00093  -0.00002   0.00000   0.00000  -0.55102
  28        4XY        -0.00001  -0.00053  -0.00008  -0.77621   0.00000
  29        4XZ        -0.59565   0.01387   0.00070   0.00000  -0.00126
  30        4YZ        -0.01387  -0.59565   0.00000   0.00070   0.00000
                          26        27        28        29        30
                           V         V         V         V         V
     Eigenvalues --     2.92678   2.92678   3.19407   3.67604   3.97569
   1 1   N  1S          0.00000   0.00000  -0.00714  -0.24551  -0.34792
   2        2S          0.00000   0.00000   0.43839   1.28253   0.58082
   3        2PX        -0.21711  -0.09978  -0.00098  -0.00013   0.00039
   4        2PY         0.09978  -0.21711   0.00000   0.00000   0.00000
   5        2PZ         0.00019   0.00009  -1.08966  -0.13931   0.42982
   6        3S          0.00000   0.00000   3.08744   0.80100   3.74816
   7        3PX        -0.41732  -0.19179  -0.00148   0.00005  -0.00104
   8        3PY         0.19179  -0.41732   0.00000   0.00000   0.00000
   9        3PZ         0.00037   0.00017  -1.64806   0.05131  -1.16230
  10        4XX         0.00155   0.00071  -0.50574  -0.79351  -1.06885
  11        4YY         0.00000   0.00000  -0.50574  -0.79351  -1.06885
  12        4ZZ        -0.00155  -0.00071   1.32073  -1.08293  -1.20955
  13        4XY        -0.00041   0.00090   0.00000   0.00000   0.00000
  14        4XZ         0.99787   0.45861   0.00189  -0.00030  -0.00015
  15        4YZ        -0.45861   0.99788   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00714  -0.24551   0.34792
  17        2S          0.00000   0.00000  -0.43839   1.28253  -0.58082
  18        2PX         0.21711   0.09978  -0.00098   0.00013   0.00039
  19        2PY        -0.09978   0.21711   0.00000   0.00000   0.00000
  20        2PZ        -0.00019  -0.00009  -1.08966   0.13931   0.42982
  21        3S          0.00000   0.00000  -3.08744   0.80100  -3.74816
  22        3PX         0.41732   0.19179  -0.00148  -0.00005  -0.00104
  23        3PY        -0.19179   0.41732   0.00000   0.00000   0.00000
  24        3PZ        -0.00037  -0.00017  -1.64806  -0.05131  -1.16230
  25        4XX         0.00155   0.00071   0.50574  -0.79351   1.06885
  26        4YY         0.00000   0.00000   0.50574  -0.79351   1.06885
  27        4ZZ        -0.00155  -0.00071  -1.32073  -1.08293   1.20955
  28        4XY        -0.00041   0.00090   0.00000   0.00000   0.00000
  29        4XZ         0.99787   0.45861  -0.00189  -0.00030   0.00015
  30        4YZ        -0.45861   0.99788   0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   N  1S          2.08017
   2        2S         -0.17065   0.49947
   3        2PX        -0.00004   0.00007   0.41462
   4        2PY         0.00000   0.00000   0.00000   0.41462
   5        2PZ        -0.04715   0.08153   0.00018   0.00000   0.61057
   6        3S         -0.24381   0.52014   0.00037   0.00000   0.40997
   7        3PX        -0.00003   0.00005   0.21506   0.00000   0.00001
   8        3PY         0.00000   0.00000   0.00000   0.21506   0.00000
   9        3PZ        -0.03210   0.06069   0.00001   0.00000   0.23113
  10        4XX        -0.00450  -0.00926  -0.00005   0.00000   0.00959
  11        4YY        -0.00450  -0.00926   0.00001   0.00000   0.00959
  12        4ZZ        -0.00224  -0.00570   0.00001   0.00000  -0.04841
  13        4XY         0.00000   0.00000   0.00000  -0.00003   0.00000
  14        4XZ         0.00000   0.00000  -0.03619   0.00000  -0.00003
  15        4YZ         0.00000   0.00000   0.00000  -0.03619   0.00000
  16 2   N  1S          0.01087  -0.01860   0.00007   0.00000   0.07932
  17        2S         -0.01860   0.02368  -0.00017   0.00000  -0.18586
  18        2PX        -0.00007   0.00017   0.35524   0.00000  -0.00068
  19        2PY         0.00000   0.00000   0.00000   0.35524   0.00000
  20        2PZ        -0.07932   0.18586  -0.00068   0.00000  -0.40016
  21        3S          0.05115  -0.14398   0.00002   0.00000   0.02324
  22        3PX        -0.00001   0.00003   0.19670   0.00000  -0.00032
  23        3PY         0.00000   0.00000   0.00000   0.19670   0.00000
  24        3PZ        -0.00954   0.02907  -0.00032   0.00000  -0.16401
  25        4XX         0.00348  -0.00747   0.00007   0.00000   0.00880
  26        4YY         0.00348  -0.00747   0.00001   0.00000   0.00880
  27        4ZZ        -0.01393   0.02682  -0.00008   0.00000  -0.02831
  28        4XY         0.00000   0.00000   0.00000   0.00003   0.00000
  29        4XZ        -0.00002   0.00004   0.03681   0.00000  -0.00007
  30        4YZ         0.00000   0.00000   0.00000   0.03681   0.00000
                           6         7         8         9        10
   6        3S          0.80646
   7        3PX         0.00018   0.12036
   8        3PY         0.00000   0.00000   0.12036
   9        3PZ         0.19562  -0.00001   0.00000   0.10961
  10        4XX         0.00097  -0.00003   0.00000   0.00305   0.00432
  11        4YY         0.00097   0.00000   0.00000   0.00305  -0.00077
  12        4ZZ        -0.03375   0.00002   0.00000  -0.01429  -0.00195
  13        4XY         0.00000   0.00000  -0.00002   0.00000   0.00000
  14        4XZ        -0.00004  -0.01909   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000  -0.01909   0.00000   0.00000
  16 2   N  1S          0.05115   0.00001   0.00000   0.00954   0.00348
  17        2S         -0.14398  -0.00003   0.00000  -0.02907  -0.00747
  18        2PX        -0.00002   0.19670   0.00000  -0.00032  -0.00007
  19        2PY         0.00000   0.00000   0.19670   0.00000   0.00000
  20        2PZ        -0.02324  -0.00032   0.00000  -0.16401  -0.00880
  21        3S         -0.19917   0.00005   0.00000   0.05990  -0.00246
  22        3PX        -0.00005   0.11053   0.00000  -0.00016  -0.00003
  23        3PY         0.00000   0.00000   0.11053   0.00000   0.00000
  24        3PZ        -0.05990  -0.00016   0.00000  -0.07231  -0.00186
  25        4XX        -0.00246   0.00003   0.00000   0.00186   0.00118
  26        4YY        -0.00246   0.00000   0.00000   0.00186  -0.00036
  27        4ZZ         0.01428  -0.00004   0.00000  -0.01166  -0.00103
  28        4XY         0.00000   0.00000   0.00002   0.00000   0.00000
  29        4XZ         0.00002   0.01999   0.00000  -0.00003  -0.00001
  30        4YZ         0.00000   0.00000   0.01999   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00432
  12        4ZZ        -0.00195   0.00914
  13        4XY         0.00000   0.00000   0.00339
  14        4XZ         0.00000   0.00000   0.00000   0.00728
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
  16 2   N  1S          0.00348  -0.01393   0.00000  -0.00002   0.00000
  17        2S         -0.00747   0.02682   0.00000   0.00004   0.00000
  18        2PX        -0.00001   0.00008   0.00000  -0.03681   0.00000
  19        2PY         0.00000   0.00000  -0.00003   0.00000  -0.03681
  20        2PZ        -0.00880   0.02831   0.00000   0.00007   0.00000
  21        3S         -0.00246   0.01428   0.00000   0.00002   0.00000
  22        3PX         0.00000   0.00004   0.00000  -0.01999   0.00000
  23        3PY         0.00000   0.00000  -0.00002   0.00000  -0.01999
  24        3PZ        -0.00186   0.01166   0.00000   0.00003   0.00000
  25        4XX        -0.00036  -0.00103   0.00000  -0.00001   0.00000
  26        4YY         0.00118  -0.00103   0.00000   0.00000   0.00000
  27        4ZZ        -0.00103   0.00142   0.00000   0.00001   0.00000
  28        4XY         0.00000   0.00000   0.00103   0.00000   0.00000
  29        4XZ         0.00000   0.00001   0.00000  -0.00387   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.00387
                          16        17        18        19        20
  16 2   N  1S          2.08017
  17        2S         -0.17065   0.49947
  18        2PX         0.00004  -0.00007   0.41462
  19        2PY         0.00000   0.00000   0.00000   0.41462
  20        2PZ         0.04715  -0.08153   0.00018   0.00000   0.61057
  21        3S         -0.24381   0.52014  -0.00037   0.00000  -0.40997
  22        3PX         0.00003  -0.00005   0.21506   0.00000   0.00001
  23        3PY         0.00000   0.00000   0.00000   0.21506   0.00000
  24        3PZ         0.03210  -0.06069   0.00001   0.00000   0.23113
  25        4XX        -0.00450  -0.00926   0.00005   0.00000  -0.00959
  26        4YY        -0.00450  -0.00926  -0.00001   0.00000  -0.00959
  27        4ZZ        -0.00224  -0.00570  -0.00001   0.00000   0.04841
  28        4XY         0.00000   0.00000   0.00000   0.00003   0.00000
  29        4XZ         0.00000   0.00000   0.03619   0.00000   0.00003
  30        4YZ         0.00000   0.00000   0.00000   0.03619   0.00000
                          21        22        23        24        25
  21        3S          0.80646
  22        3PX        -0.00018   0.12036
  23        3PY         0.00000   0.00000   0.12036
  24        3PZ        -0.19562  -0.00001   0.00000   0.10961
  25        4XX         0.00097   0.00003   0.00000  -0.00305   0.00432
  26        4YY         0.00097   0.00000   0.00000  -0.00305  -0.00077
  27        4ZZ        -0.03375  -0.00002   0.00000   0.01429  -0.00195
  28        4XY         0.00000   0.00000   0.00002   0.00000   0.00000
  29        4XZ        -0.00004   0.01909   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.01909   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00432
  27        4ZZ        -0.00195   0.00914
  28        4XY         0.00000   0.00000   0.00339
  29        4XZ         0.00000   0.00000   0.00000   0.00728
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   N  1S          2.08017
   2        2S         -0.03792   0.49947
   3        2PX         0.00000   0.00000   0.41462
   4        2PY         0.00000   0.00000   0.00000   0.41462
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.61057
   6        3S         -0.04190   0.40337   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.11168   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.11168   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.12002
  10        4XX        -0.00023  -0.00589   0.00000   0.00000   0.00000
  11        4YY        -0.00023  -0.00589   0.00000   0.00000   0.00000
  12        4ZZ        -0.00011  -0.00362   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  -0.00040   0.00000   0.00000  -0.00369
  17        2S         -0.00040   0.00506   0.00000   0.00000   0.05418
  18        2PX         0.00000   0.00000   0.04308   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.04308   0.00000
  20        2PZ        -0.00369   0.05418   0.00000   0.00000   0.13513
  21        3S          0.00354  -0.05418   0.00000   0.00000  -0.00551
  22        3PX         0.00000   0.00000   0.04812   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.04812   0.00000
  24        3PZ        -0.00124   0.01635   0.00000   0.00000   0.02020
  25        4XX         0.00001  -0.00087   0.00000   0.00000  -0.00132
  26        4YY         0.00001  -0.00087   0.00000   0.00000  -0.00132
  27        4ZZ        -0.00161   0.01237   0.00000   0.00000   0.01242
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.01035   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.01035   0.00000
                           6         7         8         9        10
   6        3S          0.80646
   7        3PX         0.00000   0.12036
   8        3PY         0.00000   0.00000   0.12036
   9        3PZ         0.00000   0.00000   0.00000   0.10961
  10        4XX         0.00065   0.00000   0.00000   0.00000   0.00432
  11        4YY         0.00065   0.00000   0.00000   0.00000  -0.00026
  12        4ZZ        -0.02262   0.00000   0.00000   0.00000  -0.00065
  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          0.00354   0.00000   0.00000  -0.00124   0.00001
  17        2S         -0.05418   0.00000   0.00000   0.01635  -0.00087
  18        2PX         0.00000   0.04812   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.04812   0.00000   0.00000
  20        2PZ        -0.00551   0.00000   0.00000   0.02020  -0.00132
  21        3S         -0.12455   0.00000   0.00000  -0.03629  -0.00079
  22        3PX         0.00000   0.06912   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.06912   0.00000   0.00000
  24        3PZ        -0.03629   0.00000   0.00000  -0.00276  -0.00091
  25        4XX        -0.00079   0.00000   0.00000  -0.00091   0.00020
  26        4YY        -0.00079   0.00000   0.00000  -0.00091  -0.00002
  27        4ZZ         0.00635   0.00000   0.00000   0.00492  -0.00027
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00449   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00449   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00432
  12        4ZZ        -0.00065   0.00914
  13        4XY         0.00000   0.00000   0.00339
  14        4XZ         0.00000   0.00000   0.00000   0.00728
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
  16 2   N  1S          0.00001  -0.00161   0.00000   0.00000   0.00000
  17        2S         -0.00087   0.01237   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.01035   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.01035
  20        2PZ        -0.00132   0.01242   0.00000   0.00000   0.00000
  21        3S         -0.00079   0.00635   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00449   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00449
  24        3PZ        -0.00091   0.00492   0.00000   0.00000   0.00000
  25        4XX        -0.00002  -0.00027   0.00000   0.00000   0.00000
  26        4YY         0.00020  -0.00027   0.00000   0.00000   0.00000
  27        4ZZ        -0.00027   0.00068   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00017   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00168   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00168
                          16        17        18        19        20
  16 2   N  1S          2.08017
  17        2S         -0.03792   0.49947
  18        2PX         0.00000   0.00000   0.41462
  19        2PY         0.00000   0.00000   0.00000   0.41462
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.61057
  21        3S         -0.04190   0.40337   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.11168   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.11168   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000   0.12002
  25        4XX        -0.00023  -0.00589   0.00000   0.00000   0.00000
  26        4YY        -0.00023  -0.00589   0.00000   0.00000   0.00000
  27        4ZZ        -0.00011  -0.00362   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          0.80646
  22        3PX         0.00000   0.12036
  23        3PY         0.00000   0.00000   0.12036
  24        3PZ         0.00000   0.00000   0.00000   0.10961
  25        4XX         0.00065   0.00000   0.00000   0.00000   0.00432
  26        4YY         0.00065   0.00000   0.00000   0.00000  -0.00026
  27        4ZZ        -0.02262   0.00000   0.00000   0.00000  -0.00065
  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         0.00432
  27        4ZZ        -0.00065   0.00914
  28        4XY         0.00000   0.00000   0.00339
  29        4XZ         0.00000   0.00000   0.00000   0.00728
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
     Gross orbital populations:
                           1
   1 1   N  1S          1.99639
   2        2S          0.88115
   3        2PX         0.62784
   4        2PY         0.62784
   5        2PZ         0.94067
   6        3S          0.93439
   7        3PX         0.35377
   8        3PY         0.35377
   9        3PZ         0.22899
  10        4XX        -0.00602
  11        4YY        -0.00602
  12        4ZZ         0.01608
  13        4XY         0.00357
  14        4XZ         0.02379
  15        4YZ         0.02379
  16 2   N  1S          1.99639
  17        2S          0.88115
  18        2PX         0.62784
  19        2PY         0.62784
  20        2PZ         0.94067
  21        3S          0.93439
  22        3PX         0.35377
  23        3PY         0.35377
  24        3PZ         0.22899
  25        4XX        -0.00602
  26        4YY        -0.00602
  27        4ZZ         0.01608
  28        4XY         0.00357
  29        4XZ         0.02379
  30        4YZ         0.02379
          Condensed to atoms (all electrons):
               1          2
     1  N    6.468106   0.531894
     2  N    0.531894   6.468106
 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>=             39.3997
 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=            -10.1522   YY=            -10.1522   ZZ=            -11.8437
   XY=              0.0000   XZ=             -0.0015   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.5638   YY=              0.5638   ZZ=             -1.1277
   XY=              0.0000   XZ=             -0.0015   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0152  YYY=              0.0000  ZZZ=              0.0000  XYY=             -0.0051
  XXY=              0.0000  XXZ=              0.0000  XZZ=             -0.0059  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -8.1793 YYYY=             -8.1792 ZZZZ=            -31.6949 XXXY=              0.0000
 XXXZ=             -0.0095 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=             -0.0117
 ZZZY=              0.0000 XXYY=             -2.7264 XXZZ=             -6.2377 YYZZ=             -6.2377
 XXYZ=              0.0000 YYXZ=             -0.0032 ZZXY=              0.0000
 N-N= 2.328564229356D+01 E-N=-3.023255452072D+02  KE= 1.088248921922D+02
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         O               -15.701543         22.073663
   2         O               -15.698427         22.107999
   3         O                -1.462147          2.473039
   4         O                -0.781401          2.291783
   5         O                -0.628692          2.011214
   6         O                -0.605113          1.606385
   7         O                -0.605113          1.606385
   8         V                 0.162121          1.761821
   9         V                 0.162121          1.761821
  10         V                 0.579798          1.444255
  11         V                 0.778505          1.455236
  12         V                 0.837664          2.056732
  13         V                 0.840807          2.405229
  14         V                 0.840807          2.405229
  15         V                 1.011263          2.970485
  16         V                 1.011263          2.970485
  17         V                 1.050948          3.246990
  18         V                 1.470547          3.067994
  19         V                 1.722694          2.593986
  20         V                 1.722694          2.593986
  21         V                 1.837714          3.014725
  22         V                 1.837714          3.014725
  23         V                 2.248511          3.090479
  24         V                 2.248511          3.090479
  25         V                 2.720870          4.082975
  26         V                 2.926785          3.933274
  27         V                 2.926785          3.933274
  28         V                 3.194068          5.979110
  29         V                 3.676044          8.534066
  30         V                 3.975687          9.624901
 Total kinetic energy from orbitals= 1.083409362934D+02
 Calling FoFJK, ICntrl=  10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7          -0.000000005    0.000000000   -0.000005736
      2        7           0.000000005    0.000000000    0.000005736
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000005736 RMS     0.000003312
 NDeriv=   6 NFrqRd=  0 NDerD0=   0 MskFDP=       0 MskDFD=       0 MskDF0=       0
 Re-enter D2Numr: IAtom=  1 IXYZ=1 IStep= 1.
 Skip step-back as it is equivalent to step-up.
 Standard basis: 6-31G(d,p) (6D, 7F)
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        23.2856422936 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    2 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned off.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  4.64D-03  NBF=    30
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    30
 Initial guess from the checkpoint file:  "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
 B after Tr=     0.000000    0.000945    0.000000
         Rot=    1.000000    0.000449    0.000000    0.000000 Ang=   0.05 deg.
 Keep R1 ints in memory in canonical form, NReq=957139.
 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(RHF) =  -108.939832319     A.U. after    2 cycles
            NFock=  2  Conv=0.39D-08     -V/T= 2.0055
 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2 UseB2=F ITyADJ=14
 ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Range of M.O.s used for correlation:     3    30
 NBasis=    30 NAE=     7 NBE=     7 NFC=     2 NFV=     0
 NROrb=     28 NOA=     5 NOB=     5 NVA=    23 NVB=    23
 Semi-Direct transformation.
 ModeAB=           2 MOrb=             5 LenV=     805134781
 LASXX=        46055 LTotXX=       46055 LenRXX=       46055
 LTotAB=       51055 MaxLAS=       65100 LenRXY=       65100
 NonZer=       92110 LenScr=      785920 LnRSAI=           0
 LnScr1=           0 LExtra=     5186866 Total=      6083941
 MaxDsk=  1342177280 SrtSym=           F ITran=            4
 JobTyp=0 Pass  1:  I=   1 to   5.
 (rs|ai) integrals will be sorted in core.
 Spin components of T(2) and E(2):
     alpha-alpha T2 =       0.1491569756D-01 E2=     -0.4202220176D-01
     alpha-beta  T2 =       0.8185839748D-01 E2=     -0.2307088020D+00
     beta-beta   T2 =       0.1491569756D-01 E2=     -0.4202220176D-01
 ANorm=    0.1054367010D+01
 E2 =    -0.3147532055D+00 EUMP2 =    -0.10925458552480D+03
 Keep R2 and R3 ints in memory in canonical form, NReq=1037936.
 Iterations=  50 Convergence= 0.100D-07
 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 MP4(R+Q)=  0.61833310D-02
 E3=        0.70143166D-02        EUMP3=      -0.10924757121D+03
 E4(DQ)=   -0.52900730D-02        UMP4(DQ)=   -0.10925286128D+03
 E4(SDQ)=  -0.99072017D-02        UMP4(SDQ)=  -0.10925747841D+03
 DE(Corr)= -0.30137990     E(Corr)=     -109.24121222    
 NORM(A)=   0.10507046D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31414888     E(CORR)=     -109.25398120     Delta=-1.28D-02
 NORM(A)=   0.10566143D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31488831     E(CORR)=     -109.25472063     Delta=-7.39D-04
 NORM(A)=   0.10578063D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31584131     E(CORR)=     -109.25567363     Delta=-9.53D-04
 NORM(A)=   0.10581930D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31595491     E(CORR)=     -109.25578723     Delta=-1.14D-04
 NORM(A)=   0.10582134D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596127     E(CORR)=     -109.25579359     Delta=-6.36D-06
 NORM(A)=   0.10582112D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596149     E(CORR)=     -109.25579381     Delta=-2.17D-07
 NORM(A)=   0.10582131D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596138     E(CORR)=     -109.25579370     Delta= 1.05D-07
 NORM(A)=   0.10582127D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596147     E(CORR)=     -109.25579379     Delta=-8.53D-08
 NORM(A)=   0.10582127D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596144     E(CORR)=     -109.25579376     Delta= 2.93D-08
 NORM(A)=   0.10582127D+01
 Iteration Nr.  11
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31596144     E(CORR)=     -109.25579376     Delta=-4.28D-10
 NORM(A)=   0.10582127D+01
 Largest amplitude= 9.99D-02

 Z-AMPLITUDE ITERATIONS

 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655319D+00          E(Z)=    -0.10924638551D+03
 NORM(A)=   0.10582129D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655325D+00          E(Z)=    -0.10924638557D+03
 NORM(A)=   0.10582143D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655354D+00          E(Z)=    -0.10924638586D+03
 NORM(A)=   0.10582175D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655433D+00          E(Z)=    -0.10924638665D+03
 NORM(A)=   0.10582004D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30655030D+00          E(Z)=    -0.10924638262D+03
 NORM(A)=   0.10535155D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539187D+00          E(Z)=    -0.10924522418D+03
 NORM(A)=   0.10535178D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539221D+00          E(Z)=    -0.10924522453D+03
 NORM(A)=   0.10535183D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539246D+00          E(Z)=    -0.10924522478D+03
 NORM(A)=   0.10535183D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539244D+00          E(Z)=    -0.10924522476D+03
 NORM(A)=   0.10535183D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30539245D+00          E(Z)=    -0.10924522477D+03
 NORM(A)=   0.10535183D+01
 Discarding MO integrals.
          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 canonical form, NReq=939831.
          There are     1 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=     1.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.63D-03 Max=3.98D-02 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.66D-03 Max=1.49D-02 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.95D-04 Max=1.01D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.46D-05 Max=1.85D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.54D-06 Max=8.23D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.25D-07 Max=6.65D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.34D-09 Max=2.61D-08 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.65D-10 Max=1.48D-09 NDo=     1
 LinEq1:  Iter=  8 NonCon=     0 RMS=2.45D-11 Max=1.34D-10 NDo=     1
 Linear equations converged to 1.000D-10 1.000D-09 after     8 iterations.
 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 QCI/CC density.

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

 Alpha  occ. eigenvalues --  -15.70154 -15.69843  -1.46215  -0.78140  -0.62869
 Alpha  occ. eigenvalues --   -0.60511  -0.60511
 Alpha virt. eigenvalues --    0.16212   0.16212   0.57980   0.77850   0.83766
 Alpha virt. eigenvalues --    0.84081   0.84081   1.01126   1.01126   1.05095
 Alpha virt. eigenvalues --    1.47055   1.72269   1.72269   1.83771   1.83771
 Alpha virt. eigenvalues --    2.24851   2.24851   2.72087   2.92678   2.92678
 Alpha virt. eigenvalues --    3.19407   3.67604   3.97569
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                           O         O         O         O         O
     Eigenvalues --   -15.70154 -15.69843  -1.46215  -0.78140  -0.62869
   1 1   N  1S          0.70344   0.70397  -0.15810  -0.14695  -0.05551
   2        2S          0.01680   0.01706   0.33772   0.33513   0.10723
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000  -0.00019   0.00020   0.00041
   5        2PZ        -0.00139  -0.00221  -0.21638   0.21834   0.45904
   6        3S          0.00026  -0.00114   0.18880   0.48645   0.32927
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000  -0.00003   0.00007   0.00018
   9        3PZ         0.00044   0.00044  -0.03526   0.07819   0.20454
  10        4XX        -0.00262  -0.00255  -0.01124   0.00140   0.00640
  11        4YY        -0.00262  -0.00255  -0.01124   0.00140   0.00640
  12        4ZZ        -0.00209  -0.00070   0.03047  -0.01765  -0.03013
  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   0.00004  -0.00002  -0.00004
  16 2   N  1S          0.70344  -0.70397  -0.15810   0.14695  -0.05551
  17        2S          0.01680  -0.01706   0.33772  -0.33513   0.10723
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00019   0.00020  -0.00041
  20        2PZ         0.00139  -0.00221   0.21638   0.21834  -0.45904
  21        3S          0.00026   0.00114   0.18880  -0.48645   0.32927
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00003   0.00007  -0.00018
  24        3PZ        -0.00044   0.00044   0.03526   0.07819  -0.20454
  25        4XX        -0.00262   0.00255  -0.01124  -0.00140   0.00640
  26        4YY        -0.00262   0.00255  -0.01124  -0.00140   0.00640
  27        4ZZ        -0.00209   0.00070   0.03047   0.01765  -0.03013
  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   0.00004   0.00002  -0.00004
                           6         7         8         9        10
                           O         O         V         V         V
     Eigenvalues --    -0.60511  -0.60511   0.16212   0.16212   0.57980
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000  -0.09395
   2        2S          0.00000   0.00000   0.00000   0.00000   0.20526
   3        2PX         0.24269   0.35775  -0.27970   0.33399   0.00000
   4        2PY         0.35775  -0.24269   0.33399   0.27970  -0.00007
   5        2PZ        -0.00032   0.00022  -0.00030  -0.00025  -0.07527
   6        3S          0.00000   0.00000   0.00000   0.00000   3.94317
   7        3PX         0.14175   0.20896  -0.42780   0.51084   0.00000
   8        3PY         0.20896  -0.14175   0.51084   0.42780  -0.00240
   9        3PZ        -0.00019   0.00013  -0.00046  -0.00038  -2.67014
  10        4XX         0.00000   0.00000   0.00000   0.00000  -0.00159
  11        4YY        -0.00006   0.00004   0.00002   0.00001  -0.00159
  12        4ZZ         0.00006  -0.00004  -0.00002  -0.00001   0.08102
  13        4XY        -0.00002  -0.00004  -0.00001   0.00001   0.00000
  14        4XZ        -0.02655  -0.03913  -0.00867   0.01035   0.00000
  15        4YZ        -0.03913   0.02655   0.01035   0.00867   0.00009
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.09395
  17        2S          0.00000   0.00000   0.00000   0.00000  -0.20526
  18        2PX         0.24269   0.35775   0.27970  -0.33399   0.00000
  19        2PY         0.35775  -0.24269  -0.33399  -0.27970  -0.00007
  20        2PZ        -0.00032   0.00022   0.00030   0.00025  -0.07527
  21        3S          0.00000   0.00000   0.00000   0.00000  -3.94317
  22        3PX         0.14175   0.20896   0.42780  -0.51084   0.00000
  23        3PY         0.20896  -0.14175  -0.51084  -0.42780  -0.00240
  24        3PZ        -0.00019   0.00013   0.00046   0.00038  -2.67014
  25        4XX         0.00000   0.00000   0.00000   0.00000   0.00159
  26        4YY         0.00006  -0.00004   0.00002   0.00001   0.00159
  27        4ZZ        -0.00006   0.00004  -0.00002  -0.00001  -0.08102
  28        4XY         0.00002   0.00004  -0.00001   0.00001   0.00000
  29        4XZ         0.02655   0.03913  -0.00867   0.01035   0.00000
  30        4YZ         0.03913  -0.02655   0.01035   0.00867  -0.00009
                          11        12        13        14        15
                           V         V         V         V         V
     Eigenvalues --     0.77850   0.83766   0.84081   0.84081   1.01126
   1 1   N  1S          0.02914   0.00918   0.00000   0.00000   0.00000
   2        2S          0.57085  -0.62913   0.00000   0.00000   0.00000
   3        2PX         0.00000   0.00000  -0.14688   0.62147  -0.17876
   4        2PY        -0.00027  -0.00039   0.62147   0.14688  -0.70369
   5        2PZ        -0.30314  -0.43203  -0.00056  -0.00013   0.00063
   6        3S         -0.49665   0.98679   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.14266  -0.60361   0.28576
   8        3PY         0.00073   0.00047  -0.60361  -0.14266   1.12486
   9        3PZ         0.80990   0.52371   0.00054   0.00013  -0.00101
  10        4XX         0.08183  -0.15513   0.00000   0.00000   0.00000
  11        4YY         0.08183  -0.15513  -0.00015  -0.00004  -0.00010
  12        4ZZ         0.18623  -0.15387   0.00015   0.00004   0.00010
  13        4XY         0.00000   0.00000   0.00002  -0.00009  -0.00001
  14        4XZ         0.00000   0.00000   0.02315  -0.09796  -0.01633
  15        4YZ         0.00011   0.00000  -0.09796  -0.02315  -0.06427
  16 2   N  1S          0.02914   0.00918   0.00000   0.00000   0.00000
  17        2S          0.57085  -0.62913   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000  -0.14688   0.62147   0.17876
  19        2PY         0.00027   0.00039   0.62147   0.14688   0.70369
  20        2PZ         0.30314   0.43203  -0.00056  -0.00013  -0.00063
  21        3S         -0.49665   0.98679   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.14266  -0.60361  -0.28576
  23        3PY        -0.00073  -0.00047  -0.60361  -0.14266  -1.12486
  24        3PZ        -0.80990  -0.52371   0.00054   0.00013   0.00101
  25        4XX         0.08183  -0.15513   0.00000   0.00000   0.00000
  26        4YY         0.08183  -0.15513   0.00015   0.00004  -0.00010
  27        4ZZ         0.18623  -0.15387  -0.00015  -0.00004   0.00010
  28        4XY         0.00000   0.00000  -0.00002   0.00009  -0.00001
  29        4XZ         0.00000   0.00000  -0.02315   0.09796  -0.01633
  30        4YZ         0.00011   0.00000   0.09796   0.02315  -0.06427
                          16        17        18        19        20
                           V         V         V         V         V
     Eigenvalues --     1.01126   1.05095   1.47055   1.72269   1.72269
   1 1   N  1S          0.00000  -0.07887  -0.01828   0.00000   0.00000
   2        2S          0.00000  -0.36421  -1.22653   0.00000   0.00000
   3        2PX        -0.70369   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.17876  -0.00059   0.00030   0.00000   0.00000
   5        2PZ        -0.00016  -0.66107   0.33638   0.00000   0.00000
   6        3S          0.00000   2.10211   6.57608   0.00000   0.00000
   7        3PX         1.12486   0.00000   0.00000   0.00000   0.00000
   8        3PY        -0.28576  -0.00036  -0.00271   0.00000   0.00000
   9        3PZ         0.00026  -0.40593  -3.01704   0.00000   0.00000
  10        4XX         0.00000  -0.03993  -0.25900   0.56611  -0.00026
  11        4YY         0.00003  -0.03993  -0.25899  -0.56611   0.00026
  12        4ZZ        -0.00003  -0.35804   0.06022   0.00000   0.00000
  13        4XY        -0.00006   0.00000   0.00000   0.00030   0.65369
  14        4XZ        -0.06427   0.00000   0.00000   0.00000  -0.00059
  15        4YZ         0.01633  -0.00033   0.00033   0.00059   0.00000
  16 2   N  1S          0.00000   0.07887   0.01828   0.00000   0.00000
  17        2S          0.00000   0.36421   1.22653   0.00000   0.00000
  18        2PX         0.70369   0.00000   0.00000   0.00000   0.00000
  19        2PY        -0.17876  -0.00059   0.00030   0.00000   0.00000
  20        2PZ         0.00016  -0.66107   0.33638   0.00000   0.00000
  21        3S          0.00000  -2.10211  -6.57608   0.00000   0.00000
  22        3PX        -1.12486   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.28576  -0.00036  -0.00271   0.00000   0.00000
  24        3PZ        -0.00026  -0.40593  -3.01704   0.00000   0.00000
  25        4XX         0.00000   0.03993   0.25900   0.56611  -0.00026
  26        4YY         0.00003   0.03993   0.25899  -0.56611   0.00026
  27        4ZZ        -0.00003   0.35804  -0.06022   0.00000   0.00000
  28        4XY        -0.00006   0.00000   0.00000   0.00030   0.65369
  29        4XZ        -0.06427   0.00000   0.00000   0.00000  -0.00059
  30        4YZ         0.01633   0.00033  -0.00033   0.00059   0.00000
                          21        22        23        24        25
                           V         V         V         V         V
     Eigenvalues --     1.83771   1.83771   2.24851   2.24851   2.72087
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   0.12343
   2        2S          0.00000   0.00000   0.00000   0.00000   0.32367
   3        2PX         0.00446   0.28423   0.00000   0.00000   0.00000
   4        2PY         0.28423  -0.00446   0.00000   0.00000  -0.00031
   5        2PZ        -0.00026   0.00000   0.00000   0.00000  -0.34341
   6        3S          0.00000   0.00000   0.00000   0.00000  -0.51979
   7        3PX        -0.00104  -0.06639   0.00000   0.00000   0.00000
   8        3PY        -0.06639   0.00104   0.00000   0.00000   0.00050
   9        3PZ         0.00006   0.00000   0.00000   0.00000   0.55195
  10        4XX         0.00000   0.00000   0.67222   0.00001   0.66727
  11        4YY         0.00093  -0.00001  -0.67222  -0.00001   0.66726
  12        4ZZ        -0.00093   0.00001   0.00000   0.00000  -0.55102
  13        4XY         0.00001   0.00053  -0.00001   0.77621   0.00000
  14        4XZ         0.00934   0.59573   0.00000  -0.00070   0.00000
  15        4YZ         0.59573  -0.00934   0.00070   0.00000  -0.00126
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.12343
  17        2S          0.00000   0.00000   0.00000   0.00000   0.32367
  18        2PX         0.00446   0.28423   0.00000   0.00000   0.00000
  19        2PY         0.28423  -0.00446   0.00000   0.00000   0.00031
  20        2PZ        -0.00026   0.00000   0.00000   0.00000   0.34341
  21        3S          0.00000   0.00000   0.00000   0.00000  -0.51979
  22        3PX        -0.00104  -0.06639   0.00000   0.00000   0.00000
  23        3PY        -0.06639   0.00104   0.00000   0.00000  -0.00050
  24        3PZ         0.00006   0.00000   0.00000   0.00000  -0.55195
  25        4XX         0.00000   0.00000  -0.67222  -0.00001   0.66727
  26        4YY        -0.00093   0.00001   0.67222   0.00001   0.66726
  27        4ZZ         0.00093  -0.00001   0.00000   0.00000  -0.55102
  28        4XY        -0.00001  -0.00053   0.00001  -0.77621   0.00000
  29        4XZ        -0.00934  -0.59573   0.00000   0.00070   0.00000
  30        4YZ        -0.59573   0.00934  -0.00070   0.00000  -0.00126
                          26        27        28        29        30
                           V         V         V         V         V
     Eigenvalues --     2.92678   2.92678   3.19407   3.67604   3.97569
   1 1   N  1S          0.00000   0.00000  -0.00714  -0.24551  -0.34792
   2        2S          0.00000   0.00000   0.43839   1.28253   0.58082
   3        2PX         0.15611  -0.18089   0.00000   0.00000   0.00000
   4        2PY        -0.18089  -0.15611  -0.00098  -0.00013   0.00039
   5        2PZ         0.00016   0.00014  -1.08966  -0.13931   0.42982
   6        3S          0.00000   0.00000   3.08744   0.80100   3.74816
   7        3PX         0.30006  -0.34771   0.00000   0.00000   0.00000
   8        3PY        -0.34771  -0.30006  -0.00148   0.00005  -0.00104
   9        3PZ         0.00031   0.00027  -1.64806   0.05131  -1.16230
  10        4XX         0.00000   0.00000  -0.50574  -0.79351  -1.06885
  11        4YY         0.00129   0.00112  -0.50574  -0.79351  -1.06885
  12        4ZZ        -0.00129  -0.00112   1.32073  -1.08293  -1.20955
  13        4XY        -0.00064   0.00075   0.00000   0.00000   0.00000
  14        4XZ        -0.71750   0.83143   0.00000   0.00000   0.00000
  15        4YZ         0.83143   0.71750   0.00189  -0.00030  -0.00015
  16 2   N  1S          0.00000   0.00000   0.00714  -0.24551   0.34792
  17        2S          0.00000   0.00000  -0.43839   1.28253  -0.58082
  18        2PX        -0.15611   0.18089   0.00000   0.00000   0.00000
  19        2PY         0.18089   0.15611  -0.00098   0.00013   0.00039
  20        2PZ        -0.00016  -0.00014  -1.08966   0.13931   0.42982
  21        3S          0.00000   0.00000  -3.08744   0.80100  -3.74816
  22        3PX        -0.30006   0.34771   0.00000   0.00000   0.00000
  23        3PY         0.34771   0.30006  -0.00148  -0.00005  -0.00104
  24        3PZ        -0.00031  -0.00027  -1.64806  -0.05131  -1.16230
  25        4XX         0.00000   0.00000   0.50574  -0.79351   1.06885
  26        4YY         0.00129   0.00112   0.50574  -0.79351   1.06885
  27        4ZZ        -0.00129  -0.00112  -1.32073  -1.08293   1.20955
  28        4XY        -0.00064   0.00075   0.00000   0.00000   0.00000
  29        4XZ        -0.71750   0.83143   0.00000   0.00000   0.00000
  30        4YZ         0.83143   0.71750  -0.00189  -0.00030   0.00015
     Density Matrix:
                           1         2         3         4         5
   1 1   N  1S          2.08017
   2        2S         -0.17065   0.49947
   3        2PX         0.00000   0.00000   0.41462
   4        2PY        -0.00004   0.00007   0.00000   0.41462
   5        2PZ        -0.04715   0.08153   0.00000   0.00018   0.61057
   6        3S         -0.24381   0.52014   0.00000   0.00037   0.40997
   7        3PX         0.00000   0.00000   0.21506   0.00000   0.00000
   8        3PY        -0.00003   0.00005   0.00000   0.21506   0.00001
   9        3PZ        -0.03210   0.06069   0.00000   0.00001   0.23113
  10        4XX        -0.00450  -0.00926   0.00000   0.00001   0.00959
  11        4YY        -0.00450  -0.00926   0.00000  -0.00005   0.00959
  12        4ZZ        -0.00224  -0.00570   0.00000   0.00001  -0.04841
  13        4XY         0.00000   0.00000  -0.00003   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.03619   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.03619  -0.00003
  16 2   N  1S          0.01087  -0.01860   0.00000   0.00007   0.07932
  17        2S         -0.01860   0.02368   0.00000  -0.00017  -0.18586
  18        2PX         0.00000   0.00000   0.35524   0.00000   0.00000
  19        2PY        -0.00007   0.00017   0.00000   0.35524  -0.00068
  20        2PZ        -0.07932   0.18586   0.00000  -0.00068  -0.40016
  21        3S          0.05115  -0.14398   0.00000   0.00002   0.02324
  22        3PX         0.00000   0.00000   0.19670   0.00000   0.00000
  23        3PY        -0.00001   0.00003   0.00000   0.19670  -0.00032
  24        3PZ        -0.00954   0.02907   0.00000  -0.00032  -0.16401
  25        4XX         0.00348  -0.00747   0.00000   0.00001   0.00880
  26        4YY         0.00348  -0.00747   0.00000   0.00007   0.00880
  27        4ZZ        -0.01393   0.02682   0.00000  -0.00008  -0.02831
  28        4XY         0.00000   0.00000   0.00003   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.03681   0.00000   0.00000
  30        4YZ        -0.00002   0.00004   0.00000   0.03681  -0.00007
                           6         7         8         9        10
   6        3S          0.80646
   7        3PX         0.00000   0.12036
   8        3PY         0.00018   0.00000   0.12036
   9        3PZ         0.19562   0.00000  -0.00001   0.10961
  10        4XX         0.00097   0.00000   0.00000   0.00305   0.00432
  11        4YY         0.00097   0.00000  -0.00003   0.00305  -0.00077
  12        4ZZ        -0.03375   0.00000   0.00002  -0.01429  -0.00195
  13        4XY         0.00000  -0.00002   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.01909   0.00000   0.00000   0.00000
  15        4YZ        -0.00004   0.00000  -0.01909   0.00000   0.00000
  16 2   N  1S          0.05115   0.00000   0.00001   0.00954   0.00348
  17        2S         -0.14398   0.00000  -0.00003  -0.02907  -0.00747
  18        2PX         0.00000   0.19670   0.00000   0.00000   0.00000
  19        2PY        -0.00002   0.00000   0.19670  -0.00032  -0.00001
  20        2PZ        -0.02324   0.00000  -0.00032  -0.16401  -0.00880
  21        3S         -0.19917   0.00000   0.00005   0.05990  -0.00246
  22        3PX         0.00000   0.11053   0.00000   0.00000   0.00000
  23        3PY        -0.00005   0.00000   0.11053  -0.00016   0.00000
  24        3PZ        -0.05990   0.00000  -0.00016  -0.07231  -0.00186
  25        4XX        -0.00246   0.00000   0.00000   0.00186   0.00118
  26        4YY        -0.00246   0.00000   0.00003   0.00186  -0.00036
  27        4ZZ         0.01428   0.00000  -0.00004  -0.01166  -0.00103
  28        4XY         0.00000   0.00002   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01999   0.00000   0.00000   0.00000
  30        4YZ         0.00002   0.00000   0.01999  -0.00003   0.00000
                          11        12        13        14        15
  11        4YY         0.00432
  12        4ZZ        -0.00195   0.00914
  13        4XY         0.00000   0.00000   0.00339
  14        4XZ         0.00000   0.00000   0.00000   0.00728
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
  16 2   N  1S          0.00348  -0.01393   0.00000   0.00000  -0.00002
  17        2S         -0.00747   0.02682   0.00000   0.00000   0.00004
  18        2PX         0.00000   0.00000  -0.00003  -0.03681   0.00000
  19        2PY        -0.00007   0.00008   0.00000   0.00000  -0.03681
  20        2PZ        -0.00880   0.02831   0.00000   0.00000   0.00007
  21        3S         -0.00246   0.01428   0.00000   0.00000   0.00002
  22        3PX         0.00000   0.00000  -0.00002  -0.01999   0.00000
  23        3PY        -0.00003   0.00004   0.00000   0.00000  -0.01999
  24        3PZ        -0.00186   0.01166   0.00000   0.00000   0.00003
  25        4XX        -0.00036  -0.00103   0.00000   0.00000   0.00000
  26        4YY         0.00118  -0.00103   0.00000   0.00000  -0.00001
  27        4ZZ        -0.00103   0.00142   0.00000   0.00000   0.00001
  28        4XY         0.00000   0.00000   0.00103   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000  -0.00387   0.00000
  30        4YZ        -0.00001   0.00001   0.00000   0.00000  -0.00387
                          16        17        18        19        20
  16 2   N  1S          2.08017
  17        2S         -0.17065   0.49947
  18        2PX         0.00000   0.00000   0.41462
  19        2PY         0.00004  -0.00007   0.00000   0.41462
  20        2PZ         0.04715  -0.08153   0.00000   0.00018   0.61057
  21        3S         -0.24381   0.52014   0.00000  -0.00037  -0.40997
  22        3PX         0.00000   0.00000   0.21506   0.00000   0.00000
  23        3PY         0.00003  -0.00005   0.00000   0.21506   0.00001
  24        3PZ         0.03210  -0.06069   0.00000   0.00001   0.23113
  25        4XX        -0.00450  -0.00926   0.00000  -0.00001  -0.00959
  26        4YY        -0.00450  -0.00926   0.00000   0.00005  -0.00959
  27        4ZZ        -0.00224  -0.00570   0.00000  -0.00001   0.04841
  28        4XY         0.00000   0.00000   0.00003   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.03619   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.03619   0.00003
                          21        22        23        24        25
  21        3S          0.80646
  22        3PX         0.00000   0.12036
  23        3PY        -0.00018   0.00000   0.12036
  24        3PZ        -0.19562   0.00000  -0.00001   0.10961
  25        4XX         0.00097   0.00000   0.00000  -0.00305   0.00432
  26        4YY         0.00097   0.00000   0.00003  -0.00305  -0.00077
  27        4ZZ        -0.03375   0.00000  -0.00002   0.01429  -0.00195
  28        4XY         0.00000   0.00002   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01909   0.00000   0.00000   0.00000
  30        4YZ        -0.00004   0.00000   0.01909   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00432
  27        4ZZ        -0.00195   0.00914
  28        4XY         0.00000   0.00000   0.00339
  29        4XZ         0.00000   0.00000   0.00000   0.00728
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   N  1S          2.08017
   2        2S         -0.03792   0.49947
   3        2PX         0.00000   0.00000   0.41462
   4        2PY         0.00000   0.00000   0.00000   0.41462
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.61057
   6        3S         -0.04190   0.40337   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.11168   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.11168   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.12002
  10        4XX        -0.00023  -0.00589   0.00000   0.00000   0.00000
  11        4YY        -0.00023  -0.00589   0.00000   0.00000   0.00000
  12        4ZZ        -0.00011  -0.00362   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  -0.00040   0.00000   0.00000  -0.00369
  17        2S         -0.00040   0.00506   0.00000   0.00000   0.05418
  18        2PX         0.00000   0.00000   0.04308   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.04308   0.00000
  20        2PZ        -0.00369   0.05418   0.00000   0.00000   0.13513
  21        3S          0.00354  -0.05418   0.00000   0.00000  -0.00551
  22        3PX         0.00000   0.00000   0.04812   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.04812   0.00000
  24        3PZ        -0.00124   0.01635   0.00000   0.00000   0.02020
  25        4XX         0.00001  -0.00087   0.00000   0.00000  -0.00132
  26        4YY         0.00001  -0.00087   0.00000   0.00000  -0.00132
  27        4ZZ        -0.00161   0.01237   0.00000   0.00000   0.01242
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.01035   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.01035   0.00000
                           6         7         8         9        10
   6        3S          0.80646
   7        3PX         0.00000   0.12036
   8        3PY         0.00000   0.00000   0.12036
   9        3PZ         0.00000   0.00000   0.00000   0.10961
  10        4XX         0.00065   0.00000   0.00000   0.00000   0.00432
  11        4YY         0.00065   0.00000   0.00000   0.00000  -0.00026
  12        4ZZ        -0.02262   0.00000   0.00000   0.00000  -0.00065
  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          0.00354   0.00000   0.00000  -0.00124   0.00001
  17        2S         -0.05418   0.00000   0.00000   0.01635  -0.00087
  18        2PX         0.00000   0.04812   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.04812   0.00000   0.00000
  20        2PZ        -0.00551   0.00000   0.00000   0.02020  -0.00132
  21        3S         -0.12455   0.00000   0.00000  -0.03629  -0.00079
  22        3PX         0.00000   0.06912   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.06912   0.00000   0.00000
  24        3PZ        -0.03629   0.00000   0.00000  -0.00276  -0.00091
  25        4XX        -0.00079   0.00000   0.00000  -0.00091   0.00020
  26        4YY        -0.00079   0.00000   0.00000  -0.00091  -0.00002
  27        4ZZ         0.00635   0.00000   0.00000   0.00492  -0.00027
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00449   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00449   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00432
  12        4ZZ        -0.00065   0.00914
  13        4XY         0.00000   0.00000   0.00339
  14        4XZ         0.00000   0.00000   0.00000   0.00728
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
  16 2   N  1S          0.00001  -0.00161   0.00000   0.00000   0.00000
  17        2S         -0.00087   0.01237   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.01035   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.01035
  20        2PZ        -0.00132   0.01242   0.00000   0.00000   0.00000
  21        3S         -0.00079   0.00635   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00449   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00449
  24        3PZ        -0.00091   0.00492   0.00000   0.00000   0.00000
  25        4XX        -0.00002  -0.00027   0.00000   0.00000   0.00000
  26        4YY         0.00020  -0.00027   0.00000   0.00000   0.00000
  27        4ZZ        -0.00027   0.00068   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00017   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00168   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00168
                          16        17        18        19        20
  16 2   N  1S          2.08017
  17        2S         -0.03792   0.49947
  18        2PX         0.00000   0.00000   0.41462
  19        2PY         0.00000   0.00000   0.00000   0.41462
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.61057
  21        3S         -0.04190   0.40337   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.11168   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.11168   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000   0.12002
  25        4XX        -0.00023  -0.00589   0.00000   0.00000   0.00000
  26        4YY        -0.00023  -0.00589   0.00000   0.00000   0.00000
  27        4ZZ        -0.00011  -0.00362   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          0.80646
  22        3PX         0.00000   0.12036
  23        3PY         0.00000   0.00000   0.12036
  24        3PZ         0.00000   0.00000   0.00000   0.10961
  25        4XX         0.00065   0.00000   0.00000   0.00000   0.00432
  26        4YY         0.00065   0.00000   0.00000   0.00000  -0.00026
  27        4ZZ        -0.02262   0.00000   0.00000   0.00000  -0.00065
  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         0.00432
  27        4ZZ        -0.00065   0.00914
  28        4XY         0.00000   0.00000   0.00339
  29        4XZ         0.00000   0.00000   0.00000   0.00728
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
     Gross orbital populations:
                           1
   1 1   N  1S          1.99639
   2        2S          0.88115
   3        2PX         0.62784
   4        2PY         0.62784
   5        2PZ         0.94067
   6        3S          0.93439
   7        3PX         0.35377
   8        3PY         0.35377
   9        3PZ         0.22899
  10        4XX        -0.00602
  11        4YY        -0.00602
  12        4ZZ         0.01608
  13        4XY         0.00357
  14        4XZ         0.02379
  15        4YZ         0.02379
  16 2   N  1S          1.99639
  17        2S          0.88115
  18        2PX         0.62784
  19        2PY         0.62784
  20        2PZ         0.94067
  21        3S          0.93439
  22        3PX         0.35377
  23        3PY         0.35377
  24        3PZ         0.22899
  25        4XX        -0.00602
  26        4YY        -0.00602
  27        4ZZ         0.01608
  28        4XY         0.00357
  29        4XZ         0.02379
  30        4YZ         0.02379
          Condensed to atoms (all electrons):
               1          2
     1  N    6.468106   0.531894
     2  N    0.531894   6.468106
 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>=             39.3997
 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=            -10.1522   YY=            -10.1522   ZZ=            -11.8437
   XY=              0.0000   XZ=              0.0000   YZ=             -0.0015
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.5638   YY=              0.5638   ZZ=             -1.1277
   XY=              0.0000   XZ=              0.0000   YZ=             -0.0015
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=             -0.0152  ZZZ=              0.0000  XYY=              0.0000
  XXY=             -0.0051  XXZ=              0.0000  XZZ=              0.0000  YZZ=             -0.0059
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -8.1792 YYYY=             -8.1793 ZZZZ=            -31.6949 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=             -0.0095 ZZZX=              0.0000
 ZZZY=             -0.0117 XXYY=             -2.7264 XXZZ=             -6.2377 YYZZ=             -6.2377
 XXYZ=             -0.0032 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.328564229356D+01 E-N=-3.023255452088D+02  KE= 1.088248921924D+02
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         O               -15.701543         22.073663
   2         O               -15.698427         22.107999
   3         O                -1.462147          2.473039
   4         O                -0.781401          2.291783
   5         O                -0.628692          2.011214
   6         O                -0.605113          1.606385
   7         O                -0.605113          1.606385
   8         V                 0.162121          1.761821
   9         V                 0.162121          1.761821
  10         V                 0.579798          1.444255
  11         V                 0.778505          1.455236
  12         V                 0.837664          2.056732
  13         V                 0.840807          2.405229
  14         V                 0.840807          2.405229
  15         V                 1.011263          2.970485
  16         V                 1.011263          2.970485
  17         V                 1.050948          3.246990
  18         V                 1.470547          3.067994
  19         V                 1.722694          2.593986
  20         V                 1.722694          2.593986
  21         V                 1.837714          3.014725
  22         V                 1.837714          3.014725
  23         V                 2.248511          3.090479
  24         V                 2.248511          3.090479
  25         V                 2.720870          4.082975
  26         V                 2.926785          3.933274
  27         V                 2.926785          3.933274
  28         V                 3.194068          5.979110
  29         V                 3.676044          8.534066
  30         V                 3.975687          9.624901
 Total kinetic energy from orbitals= 1.083409362934D+02
 Calling FoFJK, ICntrl=  10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000   -0.000000005   -0.000005737
      2        7           0.000000000    0.000000005    0.000005737
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000005737 RMS     0.000003312
 NDeriv=   6 NFrqRd=  0 NDerD0=   0 MskFDP=       0 MskDFD=       0 MskDF0=       0
 Re-enter D2Numr: IAtom=  1 IXYZ=2 IStep= 1.
 Skip step-back as it is equivalent to step-up.
 Standard basis: 6-31G(d,p) (6D, 7F)
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        23.2647592149 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    2 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned off.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  4.66D-03  NBF=    30
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    30
 Initial guess from the checkpoint file:  "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000945
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Keep R1 ints in memory in canonical form, NReq=957139.
 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(RHF) =  -108.939604574     A.U. after    6 cycles
            NFock=  6  Conv=0.25D-08     -V/T= 2.0056
 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2 UseB2=F ITyADJ=14
 ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Range of M.O.s used for correlation:     3    30
 NBasis=    30 NAE=     7 NBE=     7 NFC=     2 NFV=     0
 NROrb=     28 NOA=     5 NOB=     5 NVA=    23 NVB=    23
 Semi-Direct transformation.
 ModeAB=           2 MOrb=             5 LenV=     805134781
 LASXX=        46055 LTotXX=       46055 LenRXX=       46055
 LTotAB=       51055 MaxLAS=       65100 LenRXY=       65100
 NonZer=       92110 LenScr=      785920 LnRSAI=           0
 LnScr1=           0 LExtra=     5186866 Total=      6083941
 MaxDsk=  1342177280 SrtSym=           F ITran=            4
 JobTyp=0 Pass  1:  I=   1 to   5.
 (rs|ai) integrals will be sorted in core.
 Spin components of T(2) and E(2):
     alpha-alpha T2 =       0.1495124384D-01 E2=     -0.4206934803D-01
     alpha-beta  T2 =       0.8203090947D-01 E2=     -0.2309221620D+00
     beta-beta   T2 =       0.1495124384D-01 E2=     -0.4206934803D-01
 ANorm=    0.1054482526D+01
 E2 =    -0.3150608581D+00 EUMP2 =    -0.10925466543198D+03
 Keep R2 and R3 ints in memory in canonical form, NReq=1037936.
 Iterations=  50 Convergence= 0.100D-07
 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 MP4(R+Q)=  0.61939595D-02
 E3=        0.71432586D-02        EUMP3=      -0.10924752217D+03
 E4(DQ)=   -0.53307137D-02        UMP4(DQ)=   -0.10925285289D+03
 E4(SDQ)=  -0.99712523D-02        UMP4(SDQ)=  -0.10925749343D+03
 DE(Corr)= -0.30154666     E(Corr)=     -109.24115123    
 NORM(A)=   0.10507705D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31437333     E(CORR)=     -109.25397790     Delta=-1.28D-02
 NORM(A)=   0.10567028D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31510765     E(CORR)=     -109.25471223     Delta=-7.34D-04
 NORM(A)=   0.10579016D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31606545     E(CORR)=     -109.25567002     Delta=-9.58D-04
 NORM(A)=   0.10582916D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31617984     E(CORR)=     -109.25578442     Delta=-1.14D-04
 NORM(A)=   0.10583122D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31618626     E(CORR)=     -109.25579084     Delta=-6.42D-06
 NORM(A)=   0.10583099D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31618648     E(CORR)=     -109.25579106     Delta=-2.22D-07
 NORM(A)=   0.10583118D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31618638     E(CORR)=     -109.25579095     Delta= 1.08D-07
 NORM(A)=   0.10583114D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31618646     E(CORR)=     -109.25579104     Delta=-8.68D-08
 NORM(A)=   0.10583115D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31618643     E(CORR)=     -109.25579101     Delta= 2.96D-08
 NORM(A)=   0.10583115D+01
 Iteration Nr.  11
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31618643     E(CORR)=     -109.25579101     Delta=-4.82D-10
 NORM(A)=   0.10583115D+01
 Largest amplitude= 6.34D-02

 Z-AMPLITUDE ITERATIONS

 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30675421D+00          E(Z)=    -0.10924635878D+03
 NORM(A)=   0.10583116D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30675425D+00          E(Z)=    -0.10924635883D+03
 NORM(A)=   0.10583117D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30675425D+00          E(Z)=    -0.10924635883D+03
 NORM(A)=   0.10583116D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30675425D+00          E(Z)=    -0.10924635882D+03
 NORM(A)=   0.10583117D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30675425D+00          E(Z)=    -0.10924635883D+03
 NORM(A)=   0.10535875D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30558771D+00          E(Z)=    -0.10924519228D+03
 NORM(A)=   0.10535940D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30558841D+00          E(Z)=    -0.10924519298D+03
 NORM(A)=   0.10535988D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30559002D+00          E(Z)=    -0.10924519460D+03
 NORM(A)=   0.10536004D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30559030D+00          E(Z)=    -0.10924519488D+03
 NORM(A)=   0.10536004D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30559040D+00          E(Z)=    -0.10924519497D+03
 NORM(A)=   0.10536005D+01
 Iteration Nr.  11
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30559040D+00          E(Z)=    -0.10924519497D+03
 NORM(A)=   0.10536005D+01
 Discarding MO integrals.
          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 canonical form, NReq=939831.
          There are     1 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=     1.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.64D-03 Max=4.56D-02 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.66D-03 Max=1.49D-02 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.95D-04 Max=9.45D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.47D-05 Max=1.85D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.54D-06 Max=8.23D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.25D-07 Max=6.66D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.35D-09 Max=2.63D-08 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.70D-10 Max=1.50D-09 NDo=     1
 LinEq1:  Iter=  8 NonCon=     0 RMS=2.50D-11 Max=1.36D-10 NDo=     1
 Linear equations converged to 1.000D-10 1.000D-09 after     8 iterations.
 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 QCI/CC density.

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

 Alpha  occ. eigenvalues --  -15.70185 -15.69875  -1.46141  -0.78172  -0.62861
 Alpha  occ. eigenvalues --   -0.60470  -0.60470
 Alpha virt. eigenvalues --    0.16160   0.16160   0.57944   0.77877   0.83765
 Alpha virt. eigenvalues --    0.84107   0.84107   1.01105   1.01105   1.04974
 Alpha virt. eigenvalues --    1.46935   1.72301   1.72301   1.83674   1.83674
 Alpha virt. eigenvalues --    2.24785   2.24785   2.72001   2.92570   2.92570
 Alpha virt. eigenvalues --    3.19192   3.67579   3.97482
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                           O         O         O         O         O
     Eigenvalues --   -15.70185 -15.69875  -1.46141  -0.78172  -0.62861
   1 1   N  1S          0.70344   0.70397  -0.15803  -0.14698  -0.05553
   2        2S          0.01679   0.01705   0.33775   0.33529   0.10724
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
   5        2PZ        -0.00139  -0.00221  -0.21614   0.21815   0.45906
   6        3S          0.00026  -0.00115   0.18904   0.48635   0.32909
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00044   0.00044  -0.03531   0.07809   0.20466
  10        4XX        -0.00262  -0.00255  -0.01122   0.00139   0.00639
  11        4YY        -0.00262  -0.00255  -0.01122   0.00139   0.00639
  12        4ZZ        -0.00209  -0.00070   0.03046  -0.01766  -0.03014
  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          0.70344  -0.70397  -0.15803   0.14698  -0.05553
  17        2S          0.01679  -0.01705   0.33775  -0.33529   0.10724
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00139  -0.00221   0.21614   0.21815  -0.45906
  21        3S          0.00026   0.00115   0.18904  -0.48635   0.32909
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        3PZ        -0.00044   0.00044   0.03531   0.07809  -0.20466
  25        4XX        -0.00262   0.00255  -0.01122  -0.00139   0.00639
  26        4YY        -0.00262   0.00255  -0.01122  -0.00139   0.00639
  27        4ZZ        -0.00209   0.00070   0.03046   0.01766  -0.03014
  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
                           6         7         8         9        10
                           O         O         V         V         V
     Eigenvalues --    -0.60470  -0.60470   0.16160   0.16160   0.57944
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000  -0.09405
   2        2S          0.00000   0.00000   0.00000   0.00000   0.20528
   3        2PX         0.40995  -0.13696   0.20375   0.38518   0.00000
   4        2PY         0.13696   0.40995   0.38518  -0.20375   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000  -0.07625
   6        3S          0.00000   0.00000   0.00000   0.00000   3.93027
   7        3PX         0.23970  -0.08008   0.31116   0.58824   0.00000
   8        3PY         0.08008   0.23970   0.58824  -0.31116   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000  -2.66505
  10        4XX         0.00000   0.00000   0.00000   0.00000  -0.00152
  11        4YY         0.00000   0.00000   0.00000   0.00000  -0.00152
  12        4ZZ         0.00000   0.00000   0.00000   0.00000   0.08078
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ        -0.04483   0.01498   0.00631   0.01194   0.00000
  15        4YZ        -0.01498  -0.04483   0.01194  -0.00631   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.09405
  17        2S          0.00000   0.00000   0.00000   0.00000  -0.20528
  18        2PX         0.40995  -0.13696  -0.20375  -0.38518   0.00000
  19        2PY         0.13696   0.40995  -0.38518   0.20375   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000  -0.07625
  21        3S          0.00000   0.00000   0.00000   0.00000  -3.93027
  22        3PX         0.23970  -0.08008  -0.31116  -0.58824   0.00000
  23        3PY         0.08008   0.23970  -0.58824   0.31116   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -2.66505
  25        4XX         0.00000   0.00000   0.00000   0.00000   0.00152
  26        4YY         0.00000   0.00000   0.00000   0.00000   0.00152
  27        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.08078
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.04483  -0.01498   0.00631   0.01194   0.00000
  30        4YZ         0.01498   0.04483   0.01194  -0.00631   0.00000
                          11        12        13        14        15
                           V         V         V         V         V
     Eigenvalues --     0.77877   0.83765   0.84107   0.84107   1.01105
   1 1   N  1S          0.02912   0.00926   0.00000   0.00000   0.00000
   2        2S          0.57254  -0.62777   0.00000   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.15810   0.61904   0.07102
   4        2PY         0.00000   0.00000   0.61904  -0.15810  -0.72248
   5        2PZ        -0.30243  -0.43278   0.00000   0.00000   0.00000
   6        3S         -0.49961   0.98545   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000  -0.15348  -0.60098  -0.11348
   8        3PY         0.00000   0.00000  -0.60098   0.15348   1.15439
   9        3PZ         0.80772   0.52579   0.00000   0.00000   0.00000
  10        4XX         0.08218  -0.15491   0.00000   0.00000   0.00000
  11        4YY         0.08218  -0.15491   0.00000   0.00000   0.00000
  12        4ZZ         0.18692  -0.15314   0.00000   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.02490  -0.09750   0.00645
  15        4YZ         0.00000   0.00000  -0.09750   0.02490  -0.06563
  16 2   N  1S          0.02912   0.00926   0.00000   0.00000   0.00000
  17        2S          0.57254  -0.62777   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.15810   0.61904  -0.07102
  19        2PY         0.00000   0.00000   0.61904  -0.15810   0.72248
  20        2PZ         0.30243   0.43278   0.00000   0.00000   0.00000
  21        3S         -0.49961   0.98545   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000  -0.15348  -0.60098   0.11348
  23        3PY         0.00000   0.00000  -0.60098   0.15348  -1.15439
  24        3PZ        -0.80772  -0.52579   0.00000   0.00000   0.00000
  25        4XX         0.08218  -0.15491   0.00000   0.00000   0.00000
  26        4YY         0.08218  -0.15491   0.00000   0.00000   0.00000
  27        4ZZ         0.18692  -0.15314   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.02490   0.09750   0.00645
  30        4YZ         0.00000   0.00000   0.09750  -0.02490  -0.06563
                          16        17        18        19        20
                           V         V         V         V         V
     Eigenvalues --     1.01105   1.04974   1.46935   1.72301   1.72301
   1 1   N  1S          0.00000  -0.07866  -0.01853   0.00000   0.00000
   2        2S          0.00000  -0.36193  -1.22695   0.00000   0.00000
   3        2PX        -0.72248   0.00000   0.00000   0.00000   0.00000
   4        2PY        -0.07102   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000  -0.66185   0.33568   0.00000   0.00000
   6        3S          0.00000   2.08004   6.56626   0.00000   0.00000
   7        3PX         1.15439   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.11348   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000  -0.39514  -3.01388   0.00000   0.00000
  10        4XX         0.00000  -0.03966  -0.25873   0.56624   0.00087
  11        4YY         0.00000  -0.03966  -0.25873  -0.56624  -0.00087
  12        4ZZ         0.00000  -0.35780   0.05862   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000  -0.00100   0.65384
  14        4XZ        -0.06563   0.00000   0.00000   0.00000   0.00000
  15        4YZ        -0.00645   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.07866   0.01853   0.00000   0.00000
  17        2S          0.00000   0.36193   1.22695   0.00000   0.00000
  18        2PX         0.72248   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.07102   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000  -0.66185   0.33568   0.00000   0.00000
  21        3S          0.00000  -2.08004  -6.56626   0.00000   0.00000
  22        3PX        -1.15439   0.00000   0.00000   0.00000   0.00000
  23        3PY        -0.11348   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000  -0.39514  -3.01388   0.00000   0.00000
  25        4XX         0.00000   0.03966   0.25873   0.56624   0.00087
  26        4YY         0.00000   0.03966   0.25873  -0.56624  -0.00087
  27        4ZZ         0.00000   0.35780  -0.05862   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000  -0.00100   0.65384
  29        4XZ        -0.06563   0.00000   0.00000   0.00000   0.00000
  30        4YZ        -0.00645   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
                           V         V         V         V         V
     Eigenvalues --     1.83674   1.83674   2.24785   2.24785   2.72001
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   0.12296
   2        2S          0.00000   0.00000   0.00000   0.00000   0.32371
   3        2PX         0.14012   0.24678   0.00000   0.00000   0.00000
   4        2PY         0.24678  -0.14012   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000  -0.34386
   6        3S          0.00000   0.00000   0.00000   0.00000  -0.51904
   7        3PX        -0.03266  -0.05752   0.00000   0.00000   0.00000
   8        3PY        -0.05752   0.03266   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.55112
  10        4XX         0.00000   0.00000   0.67200  -0.00056   0.66649
  11        4YY         0.00000   0.00000  -0.67200   0.00056   0.66649
  12        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.55104
  13        4XY         0.00000   0.00000   0.00065   0.77596   0.00000
  14        4XZ         0.29418   0.51812   0.00000   0.00000   0.00000
  15        4YZ         0.51812  -0.29418   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.12296
  17        2S          0.00000   0.00000   0.00000   0.00000   0.32371
  18        2PX         0.14012   0.24678   0.00000   0.00000   0.00000
  19        2PY         0.24678  -0.14012   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.34386
  21        3S          0.00000   0.00000   0.00000   0.00000  -0.51904
  22        3PX        -0.03266  -0.05752   0.00000   0.00000   0.00000
  23        3PY        -0.05752   0.03266   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -0.55112
  25        4XX         0.00000   0.00000  -0.67200   0.00056   0.66649
  26        4YY         0.00000   0.00000   0.67200  -0.00056   0.66649
  27        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.55104
  28        4XY         0.00000   0.00000  -0.00065  -0.77596   0.00000
  29        4XZ        -0.29418  -0.51812   0.00000   0.00000   0.00000
  30        4YZ        -0.51812   0.29418   0.00000   0.00000   0.00000
                          26        27        28        29        30
                           V         V         V         V         V
     Eigenvalues --     2.92570   2.92570   3.19192   3.67579   3.97482
   1 1   N  1S          0.00000   0.00000  -0.00747  -0.24584  -0.34767
   2        2S          0.00000   0.00000   0.43382   1.28133   0.58243
   3        2PX        -0.15578  -0.17932   0.00000   0.00000   0.00000
   4        2PY        -0.17932   0.15578   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -1.08680  -0.13916   0.42889
   6        3S          0.00000   0.00000   3.08531   0.80160   3.74041
   7        3PX        -0.30081  -0.34627   0.00000   0.00000   0.00000
   8        3PY        -0.34627   0.30081   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -1.64833   0.05067  -1.15978
  10        4XX         0.00000   0.00000  -0.50554  -0.79429  -1.06873
  11        4YY         0.00000   0.00000  -0.50554  -0.79429  -1.06873
  12        4ZZ         0.00000   0.00000   1.32097  -1.08148  -1.20939
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.71954   0.82826   0.00000   0.00000   0.00000
  15        4YZ         0.82826  -0.71954   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00747  -0.24584   0.34767
  17        2S          0.00000   0.00000  -0.43382   1.28133  -0.58243
  18        2PX         0.15578   0.17932   0.00000   0.00000   0.00000
  19        2PY         0.17932  -0.15578   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -1.08680   0.13916   0.42889
  21        3S          0.00000   0.00000  -3.08531   0.80160  -3.74041
  22        3PX         0.30081   0.34627   0.00000   0.00000   0.00000
  23        3PY         0.34627  -0.30081   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000  -1.64833  -0.05067  -1.15978
  25        4XX         0.00000   0.00000   0.50554  -0.79429   1.06873
  26        4YY         0.00000   0.00000   0.50554  -0.79429   1.06873
  27        4ZZ         0.00000   0.00000  -1.32097  -1.08148   1.20939
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.71954   0.82826   0.00000   0.00000   0.00000
  30        4YZ         0.82826  -0.71954   0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   N  1S          2.08015
   2        2S         -0.17069   0.49970
   3        2PX         0.00000   0.00000   0.41455
   4        2PY         0.00000   0.00000   0.00000   0.41455
   5        2PZ        -0.04721   0.08159   0.00000   0.00000   0.61025
   6        3S         -0.24387   0.52035   0.00000   0.00000   0.40956
   7        3PX         0.00000   0.00000   0.21521   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.21521   0.00000
   9        3PZ        -0.03208   0.06064   0.00000   0.00000   0.23118
  10        4XX        -0.00450  -0.00926   0.00000   0.00000   0.00955
  11        4YY        -0.00450  -0.00926   0.00000   0.00000   0.00955
  12        4ZZ        -0.00224  -0.00572   0.00000   0.00000  -0.04839
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.03616   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.03616   0.00000
  16 2   N  1S          0.01082  -0.01849   0.00000   0.00000   0.07913
  17        2S         -0.01849   0.02350   0.00000   0.00000  -0.18564
  18        2PX         0.00000   0.00000   0.35509   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.35509   0.00000
  20        2PZ        -0.07913   0.18564   0.00000   0.00000  -0.40017
  21        3S          0.05112  -0.14394   0.00000   0.00000   0.02334
  22        3PX         0.00000   0.00000   0.19681   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.19681   0.00000
  24        3PZ        -0.00950   0.02902   0.00000   0.00000  -0.16419
  25        4XX         0.00347  -0.00746   0.00000   0.00000   0.00878
  26        4YY         0.00347  -0.00746   0.00000   0.00000   0.00878
  27        4ZZ        -0.01392   0.02683   0.00000   0.00000  -0.02830
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.03678   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.03678   0.00000
                           6         7         8         9        10
   6        3S          0.80623
   7        3PX         0.00000   0.12055
   8        3PY         0.00000   0.00000   0.12055
   9        3PZ         0.19548   0.00000   0.00000   0.10966
  10        4XX         0.00096   0.00000   0.00000   0.00304   0.00431
  11        4YY         0.00096   0.00000   0.00000   0.00304  -0.00077
  12        4ZZ        -0.03373   0.00000   0.00000  -0.01429  -0.00194
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.01909   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000  -0.01909   0.00000   0.00000
  16 2   N  1S          0.05112   0.00000   0.00000   0.00950   0.00347
  17        2S         -0.14394   0.00000   0.00000  -0.02902  -0.00746
  18        2PX         0.00000   0.19681   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.19681   0.00000   0.00000
  20        2PZ        -0.02334   0.00000   0.00000  -0.16419  -0.00878
  21        3S         -0.19905   0.00000   0.00000   0.05997  -0.00247
  22        3PX         0.00000   0.11070   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.11070   0.00000   0.00000
  24        3PZ        -0.05997   0.00000   0.00000  -0.07245  -0.00186
  25        4XX        -0.00247   0.00000   0.00000   0.00186   0.00118
  26        4YY        -0.00247   0.00000   0.00000   0.00186  -0.00036
  27        4ZZ         0.01430   0.00000   0.00000  -0.01167  -0.00103
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01999   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.01999   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00431
  12        4ZZ        -0.00194   0.00914
  13        4XY         0.00000   0.00000   0.00339
  14        4XZ         0.00000   0.00000   0.00000   0.00728
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
  16 2   N  1S          0.00347  -0.01392   0.00000   0.00000   0.00000
  17        2S         -0.00746   0.02683   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000  -0.03678   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000  -0.03678
  20        2PZ        -0.00878   0.02830   0.00000   0.00000   0.00000
  21        3S         -0.00247   0.01430   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000  -0.01999   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000  -0.01999
  24        3PZ        -0.00186   0.01167   0.00000   0.00000   0.00000
  25        4XX        -0.00036  -0.00103   0.00000   0.00000   0.00000
  26        4YY         0.00118  -0.00103   0.00000   0.00000   0.00000
  27        4ZZ        -0.00103   0.00142   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00103   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000  -0.00387   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.00387
                          16        17        18        19        20
  16 2   N  1S          2.08015
  17        2S         -0.17069   0.49970
  18        2PX         0.00000   0.00000   0.41455
  19        2PY         0.00000   0.00000   0.00000   0.41455
  20        2PZ         0.04721  -0.08159   0.00000   0.00000   0.61025
  21        3S         -0.24387   0.52035   0.00000   0.00000  -0.40956
  22        3PX         0.00000   0.00000   0.21521   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21521   0.00000
  24        3PZ         0.03208  -0.06064   0.00000   0.00000   0.23118
  25        4XX        -0.00450  -0.00926   0.00000   0.00000  -0.00955
  26        4YY        -0.00450  -0.00926   0.00000   0.00000  -0.00955
  27        4ZZ        -0.00224  -0.00572   0.00000   0.00000   0.04839
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.03616   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.03616   0.00000
                          21        22        23        24        25
  21        3S          0.80623
  22        3PX         0.00000   0.12055
  23        3PY         0.00000   0.00000   0.12055
  24        3PZ        -0.19548   0.00000   0.00000   0.10966
  25        4XX         0.00096   0.00000   0.00000  -0.00304   0.00431
  26        4YY         0.00096   0.00000   0.00000  -0.00304  -0.00077
  27        4ZZ        -0.03373   0.00000   0.00000   0.01429  -0.00194
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01909   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.01909   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00431
  27        4ZZ        -0.00194   0.00914
  28        4XY         0.00000   0.00000   0.00339
  29        4XZ         0.00000   0.00000   0.00000   0.00728
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   N  1S          2.08015
   2        2S         -0.03793   0.49970
   3        2PX         0.00000   0.00000   0.41455
   4        2PY         0.00000   0.00000   0.00000   0.41455
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.61025
   6        3S         -0.04191   0.40354   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.11176   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.11176   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.12005
  10        4XX        -0.00023  -0.00589   0.00000   0.00000   0.00000
  11        4YY        -0.00023  -0.00589   0.00000   0.00000   0.00000
  12        4ZZ        -0.00011  -0.00364   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  -0.00040   0.00000   0.00000  -0.00367
  17        2S         -0.00040   0.00500   0.00000   0.00000   0.05400
  18        2PX         0.00000   0.00000   0.04291   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.04291   0.00000
  20        2PZ        -0.00367   0.05400   0.00000   0.00000   0.13497
  21        3S          0.00354  -0.05410   0.00000   0.00000  -0.00553
  22        3PX         0.00000   0.00000   0.04808   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.04808   0.00000
  24        3PZ        -0.00123   0.01632   0.00000   0.00000   0.02031
  25        4XX         0.00001  -0.00086   0.00000   0.00000  -0.00132
  26        4YY         0.00001  -0.00086   0.00000   0.00000  -0.00132
  27        4ZZ        -0.00160   0.01236   0.00000   0.00000   0.01241
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.01031   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.01031   0.00000
                           6         7         8         9        10
   6        3S          0.80623
   7        3PX         0.00000   0.12055
   8        3PY         0.00000   0.00000   0.12055
   9        3PZ         0.00000   0.00000   0.00000   0.10966
  10        4XX         0.00064   0.00000   0.00000   0.00000   0.00431
  11        4YY         0.00064   0.00000   0.00000   0.00000  -0.00026
  12        4ZZ        -0.02261   0.00000   0.00000   0.00000  -0.00065
  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          0.00354   0.00000   0.00000  -0.00123   0.00001
  17        2S         -0.05410   0.00000   0.00000   0.01632  -0.00086
  18        2PX         0.00000   0.04808   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.04808   0.00000   0.00000
  20        2PZ        -0.00553   0.00000   0.00000   0.02031  -0.00132
  21        3S         -0.12437   0.00000   0.00000  -0.03634  -0.00079
  22        3PX         0.00000   0.06917   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.06917   0.00000   0.00000
  24        3PZ        -0.03634   0.00000   0.00000  -0.00269  -0.00091
  25        4XX        -0.00079   0.00000   0.00000  -0.00091   0.00020
  26        4YY        -0.00079   0.00000   0.00000  -0.00091  -0.00002
  27        4ZZ         0.00635   0.00000   0.00000   0.00493  -0.00027
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00448   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00448   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00431
  12        4ZZ        -0.00065   0.00914
  13        4XY         0.00000   0.00000   0.00339
  14        4XZ         0.00000   0.00000   0.00000   0.00728
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
  16 2   N  1S          0.00001  -0.00160   0.00000   0.00000   0.00000
  17        2S         -0.00086   0.01236   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.01031   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.01031
  20        2PZ        -0.00132   0.01241   0.00000   0.00000   0.00000
  21        3S         -0.00079   0.00635   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00448   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00448
  24        3PZ        -0.00091   0.00493   0.00000   0.00000   0.00000
  25        4XX        -0.00002  -0.00027   0.00000   0.00000   0.00000
  26        4YY         0.00020  -0.00027   0.00000   0.00000   0.00000
  27        4ZZ        -0.00027   0.00068   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00017   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00167   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00167
                          16        17        18        19        20
  16 2   N  1S          2.08015
  17        2S         -0.03793   0.49970
  18        2PX         0.00000   0.00000   0.41455
  19        2PY         0.00000   0.00000   0.00000   0.41455
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.61025
  21        3S         -0.04191   0.40354   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.11176   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.11176   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000   0.12005
  25        4XX        -0.00023  -0.00589   0.00000   0.00000   0.00000
  26        4YY        -0.00023  -0.00589   0.00000   0.00000   0.00000
  27        4ZZ        -0.00011  -0.00364   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          0.80623
  22        3PX         0.00000   0.12055
  23        3PY         0.00000   0.00000   0.12055
  24        3PZ         0.00000   0.00000   0.00000   0.10966
  25        4XX         0.00064   0.00000   0.00000   0.00000   0.00431
  26        4YY         0.00064   0.00000   0.00000   0.00000  -0.00026
  27        4ZZ        -0.02261   0.00000   0.00000   0.00000  -0.00065
  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         0.00431
  27        4ZZ        -0.00065   0.00914
  28        4XY         0.00000   0.00000   0.00339
  29        4XZ         0.00000   0.00000   0.00000   0.00728
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00728
     Gross orbital populations:
                           1
   1 1   N  1S          1.99639
   2        2S          0.88134
   3        2PX         0.62762
   4        2PY         0.62762
   5        2PZ         0.94015
   6        3S          0.93450
   7        3PX         0.35404
   8        3PY         0.35404
   9        3PZ         0.22919
  10        4XX        -0.00602
  11        4YY        -0.00602
  12        4ZZ         0.01608
  13        4XY         0.00357
  14        4XZ         0.02375
  15        4YZ         0.02375
  16 2   N  1S          1.99639
  17        2S          0.88134
  18        2PX         0.62762
  19        2PY         0.62762
  20        2PZ         0.94015
  21        3S          0.93450
  22        3PX         0.35404
  23        3PY         0.35404
  24        3PZ         0.22919
  25        4XX        -0.00602
  26        4YY        -0.00602
  27        4ZZ         0.01608
  28        4XY         0.00357
  29        4XZ         0.02375
  30        4YZ         0.02375
          Condensed to atoms (all electrons):
               1          2
     1  N    6.468698   0.531302
     2  N    0.531302   6.468698
 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>=             39.4326
 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=            -10.1551   YY=            -10.1551   ZZ=            -11.8448
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.5632   YY=              0.5632   ZZ=             -1.1265
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             -0.0178  XYY=              0.0000
  XXY=              0.0000  XXZ=             -0.0051  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -0.0051  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -8.1837 YYYY=             -8.1837 ZZZZ=            -31.7344 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.7279 XXZZ=             -6.2448 YYZZ=             -6.2448
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.326475921491D+01 E-N=-3.022800884587D+02  KE= 1.088195287637D+02
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         O               -15.701851         22.073873
   2         O               -15.698753         22.107995
   3         O                -1.461414          2.470555
   4         O                -0.781722          2.292168
   5         O                -0.628605          2.011239
   6         O                -0.604700          1.605771
   7         O                -0.604700          1.605771
   8         V                 0.161604          1.762328
   9         V                 0.161604          1.762328
  10         V                 0.579435          1.446465
  11         V                 0.778769          1.455530
  12         V                 0.837646          2.057513
  13         V                 0.841071          2.406679
  14         V                 0.841071          2.406679
  15         V                 1.011045          2.969619
  16         V                 1.011045          2.969619
  17         V                 1.049738          3.250138
  18         V                 1.469346          3.061827
  19         V                 1.723010          2.594176
  20         V                 1.723010          2.594176
  21         V                 1.836740          3.013040
  22         V                 1.836740          3.013040
  23         V                 2.247848          3.089888
  24         V                 2.247848          3.089888
  25         V                 2.720009          4.080290
  26         V                 2.925703          3.931290
  27         V                 2.925703          3.931290
  28         V                 3.191923          5.969419
  29         V                 3.675786          8.538652
  30         V                 3.974825          9.621342
 Total kinetic energy from orbitals= 1.083347444197D+02
 Calling FoFJK, ICntrl=  10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000   -0.002905212
      2        7           0.000000000    0.000000000    0.002905212
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002905212 RMS     0.001677325
 NDeriv=   6 NFrqRd=  0 NDerD0=   0 MskFDP=       0 MskDFD=       0 MskDF0=       0
 Re-enter D2Numr: IAtom=  1 IXYZ=3 IStep= 1.
 Standard basis: 6-31G(d,p) (6D, 7F)
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        23.3065817090 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    2 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned off.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  4.62D-03  NBF=    30
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    30
 Initial guess from the checkpoint file:  "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
 B after Tr=     0.000000    0.000000   -0.001890
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Keep R1 ints in memory in canonical form, NReq=957139.
 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(RHF) =  -108.940054617     A.U. after    6 cycles
            NFock=  6  Conv=0.50D-08     -V/T= 2.0055
 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2 UseB2=F ITyADJ=14
 ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Range of M.O.s used for correlation:     3    30
 NBasis=    30 NAE=     7 NBE=     7 NFC=     2 NFV=     0
 NROrb=     28 NOA=     5 NOB=     5 NVA=    23 NVB=    23
 Semi-Direct transformation.
 ModeAB=           2 MOrb=             5 LenV=     805134781
 LASXX=        46055 LTotXX=       46055 LenRXX=       46055
 LTotAB=       51055 MaxLAS=       65100 LenRXY=       65100
 NonZer=       92110 LenScr=      785920 LnRSAI=           0
 LnScr1=           0 LExtra=     5186866 Total=      6083941
 MaxDsk=  1342177280 SrtSym=           F ITran=            4
 JobTyp=0 Pass  1:  I=   1 to   5.
 (rs|ai) integrals will be sorted in core.
 Spin components of T(2) and E(2):
     alpha-alpha T2 =       0.1488023163D-01 E2=     -0.4197510150D-01
     alpha-beta  T2 =       0.8168621802D-01 E2=     -0.2304955768D+00
     beta-beta   T2 =       0.1488023163D-01 E2=     -0.4197510150D-01
 ANorm=    0.1054251716D+01
 E2 =    -0.3144457798D+00 EUMP2 =    -0.10925450039693D+03
 Keep R2 and R3 ints in memory in canonical form, NReq=1037936.
 Iterations=  50 Convergence= 0.100D-07
 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 MP4(R+Q)=  0.61727026D-02
 E3=        0.68858788D-02        EUMP3=      -0.10924761452D+03
 E4(DQ)=   -0.52497067D-02        UMP4(DQ)=   -0.10925286422D+03
 E4(SDQ)=  -0.98435025D-02        UMP4(SDQ)=  -0.10925745802D+03
 DE(Corr)= -0.30121287     E(Corr)=     -109.24126748    
 NORM(A)=   0.10506387D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31392440     E(CORR)=     -109.25397902     Delta=-1.27D-02
 NORM(A)=   0.10565258D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31466889     E(CORR)=     -109.25472351     Delta=-7.44D-04
 NORM(A)=   0.10577110D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31561711     E(CORR)=     -109.25567173     Delta=-9.48D-04
 NORM(A)=   0.10580946D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31572992     E(CORR)=     -109.25578454     Delta=-1.13D-04
 NORM(A)=   0.10581148D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31573623     E(CORR)=     -109.25579085     Delta=-6.30D-06
 NORM(A)=   0.10581125D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31573644     E(CORR)=     -109.25579106     Delta=-2.12D-07
 NORM(A)=   0.10581144D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31573634     E(CORR)=     -109.25579095     Delta= 1.02D-07
 NORM(A)=   0.10581140D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31573642     E(CORR)=     -109.25579104     Delta=-8.38D-08
 NORM(A)=   0.10581141D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31573639     E(CORR)=     -109.25579101     Delta= 2.90D-08
 NORM(A)=   0.10581140D+01
 Iteration Nr.  11
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Corr)= -0.31573639     E(CORR)=     -109.25579101     Delta=-3.66D-10
 NORM(A)=   0.10581140D+01
 Largest amplitude= 8.59D-02

 Z-AMPLITUDE ITERATIONS

 Iteration Nr.   1
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30635205D+00          E(Z)=    -0.10924640667D+03
 NORM(A)=   0.10581142D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30635211D+00          E(Z)=    -0.10924640672D+03
 NORM(A)=   0.10581138D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30635200D+00          E(Z)=    -0.10924640662D+03
 NORM(A)=   0.10581145D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30635216D+00          E(Z)=    -0.10924640678D+03
 NORM(A)=   0.10581273D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30635516D+00          E(Z)=    -0.10924640978D+03
 NORM(A)=   0.10534210D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30517977D+00          E(Z)=    -0.10924523439D+03
 NORM(A)=   0.10534411D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30519418D+00          E(Z)=    -0.10924524880D+03
 NORM(A)=   0.10534366D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30519699D+00          E(Z)=    -0.10924525161D+03
 NORM(A)=   0.10534350D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30519412D+00          E(Z)=    -0.10924524874D+03
 NORM(A)=   0.10534362D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30519436D+00          E(Z)=    -0.10924524897D+03
 NORM(A)=   0.10534363D+01
 Iteration Nr.  11
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30519438D+00          E(Z)=    -0.10924524900D+03
 NORM(A)=   0.10534363D+01
 Iteration Nr.  12
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        30
 NAB=    15 NAA=     0 NBB=     0.
 DE(Z)  -0.30519439D+00          E(Z)=    -0.10924524900D+03
 NORM(A)=   0.10534363D+01
 Discarding MO integrals.
          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 canonical form, NReq=939831.
          There are     1 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=     1.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.61D-03 Max=5.39D-02 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.65D-03 Max=1.49D-02 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.95D-04 Max=1.20D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.46D-05 Max=1.85D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.55D-06 Max=8.24D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.25D-07 Max=6.64D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.33D-09 Max=2.59D-08 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.61D-10 Max=1.46D-09 NDo=     1
 LinEq1:  Iter=  8 NonCon=     0 RMS=2.39D-11 Max=1.33D-10 NDo=     1
 Linear equations converged to 1.000D-10 1.000D-09 after     8 iterations.
 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 QCI/CC density.

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

 Alpha  occ. eigenvalues --  -15.70123 -15.69810  -1.46288  -0.78108  -0.62878
 Alpha  occ. eigenvalues --   -0.60553  -0.60553
 Alpha virt. eigenvalues --    0.16264   0.16264   0.58016   0.77824   0.83768
 Alpha virt. eigenvalues --    0.84054   0.84054   1.01148   1.01148   1.05216
 Alpha virt. eigenvalues --    1.47176   1.72238   1.72238   1.83869   1.83869
 Alpha virt. eigenvalues --    2.24918   2.24918   2.72173   2.92787   2.92787
 Alpha virt. eigenvalues --    3.19623   3.67630   3.97655
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                           O         O         O         O         O
     Eigenvalues --   -15.70123 -15.69810  -1.46288  -0.78108  -0.62878
   1 1   N  1S          0.70343   0.70397  -0.15818  -0.14691  -0.05548
   2        2S          0.01680   0.01707   0.33770   0.33497   0.10722
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
   5        2PZ        -0.00140  -0.00222  -0.21661   0.21853   0.45901
   6        3S          0.00026  -0.00114   0.18857   0.48656   0.32945
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00044   0.00043  -0.03520   0.07829   0.20442
  10        4XX        -0.00263  -0.00255  -0.01126   0.00141   0.00642
  11        4YY        -0.00263  -0.00255  -0.01126   0.00141   0.00642
  12        4ZZ        -0.00209  -0.00069   0.03048  -0.01764  -0.03012
  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          0.70343  -0.70397  -0.15818   0.14691  -0.05548
  17        2S          0.01680  -0.01707   0.33770  -0.33497   0.10722
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00140  -0.00222   0.21661   0.21853  -0.45901
  21        3S          0.00026   0.00114   0.18857  -0.48656   0.32945
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        3PZ        -0.00044   0.00043   0.03520   0.07829  -0.20442
  25        4XX        -0.00263   0.00255  -0.01126  -0.00141   0.00642
  26        4YY        -0.00263   0.00255  -0.01126  -0.00141   0.00642
  27        4ZZ        -0.00209   0.00069   0.03048   0.01764  -0.03012
  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
                           6         7         8         9        10
                           O         O         V         V         V
     Eigenvalues --    -0.60553  -0.60553   0.16264   0.16264   0.58016
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000  -0.09385
   2        2S          0.00000   0.00000   0.00000   0.00000   0.20524
   3        2PX        -0.09878   0.42094   0.32544  -0.28941   0.00000
   4        2PY         0.42094   0.09878   0.28941   0.32544   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000  -0.07430
   6        3S          0.00000   0.00000   0.00000   0.00000   3.95612
   7        3PX        -0.05764   0.24561   0.49855  -0.44335   0.00000
   8        3PY         0.24561   0.05764   0.44335   0.49855   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000  -2.67523
  10        4XX         0.00000   0.00000   0.00000   0.00000  -0.00167
  11        4YY         0.00000   0.00000   0.00000   0.00000  -0.00167
  12        4ZZ         0.00000   0.00000   0.00000   0.00000   0.08125
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.01081  -0.04606   0.01009  -0.00897   0.00000
  15        4YZ        -0.04606  -0.01081   0.00897   0.01009   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.09385
  17        2S          0.00000   0.00000   0.00000   0.00000  -0.20524
  18        2PX        -0.09878   0.42094  -0.32544   0.28941   0.00000
  19        2PY         0.42094   0.09878  -0.28941  -0.32544   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000  -0.07430
  21        3S          0.00000   0.00000   0.00000   0.00000  -3.95612
  22        3PX        -0.05764   0.24561  -0.49855   0.44335   0.00000
  23        3PY         0.24561   0.05764  -0.44335  -0.49855   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -2.67523
  25        4XX         0.00000   0.00000   0.00000   0.00000   0.00167
  26        4YY         0.00000   0.00000   0.00000   0.00000   0.00167
  27        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.08125
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ        -0.01081   0.04606   0.01009  -0.00897   0.00000
  30        4YZ         0.04606   0.01081   0.00897   0.01009   0.00000
                          11        12        13        14        15
                           V         V         V         V         V
     Eigenvalues --     0.77824   0.83768   0.84054   0.84054   1.01148
   1 1   N  1S          0.02917   0.00910   0.00000   0.00000   0.00000
   2        2S          0.56916  -0.63047   0.00000   0.00000   0.00000
   3        2PX         0.00000   0.00000  -0.14175   0.62234  -0.49308
   4        2PY         0.00000   0.00000   0.62234   0.14175  -0.53304
   5        2PZ        -0.30385  -0.43129   0.00000   0.00000   0.00000
   6        3S         -0.49371   0.98812   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.13773  -0.60472   0.78853
   8        3PY         0.00000   0.00000  -0.60472  -0.13773   0.85244
   9        3PZ         0.81207   0.52163   0.00000   0.00000   0.00000
  10        4XX         0.08149  -0.15536   0.00000   0.00000   0.00000
  11        4YY         0.08149  -0.15536   0.00000   0.00000   0.00000
  12        4ZZ         0.18555  -0.15459   0.00000   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.02236  -0.09817  -0.04527
  15        4YZ         0.00000   0.00000  -0.09817  -0.02236  -0.04894
  16 2   N  1S          0.02917   0.00910   0.00000   0.00000   0.00000
  17        2S          0.56916  -0.63047   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000  -0.14175   0.62234   0.49308
  19        2PY         0.00000   0.00000   0.62234   0.14175   0.53304
  20        2PZ         0.30385   0.43129   0.00000   0.00000   0.00000
  21        3S         -0.49371   0.98812   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.13773  -0.60472  -0.78853
  23        3PY         0.00000   0.00000  -0.60472  -0.13773  -0.85244
  24        3PZ        -0.81207  -0.52163   0.00000   0.00000   0.00000
  25        4XX         0.08149  -0.15536   0.00000   0.00000   0.00000
  26        4YY         0.08149  -0.15536   0.00000   0.00000   0.00000
  27        4ZZ         0.18555  -0.15459   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000  -0.02236   0.09817  -0.04527
  30        4YZ         0.00000   0.00000   0.09817   0.02236  -0.04894
                          16        17        18        19        20
                           V         V         V         V         V
     Eigenvalues --     1.01148   1.05216   1.47176   1.72238   1.72238
   1 1   N  1S          0.00000  -0.07909  -0.01803   0.00000   0.00000
   2        2S          0.00000  -0.36651  -1.22611   0.00000   0.00000
   3        2PX        -0.53304   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.49308   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000  -0.66029   0.33707   0.00000   0.00000
   6        3S          0.00000   2.12431   6.58590   0.00000   0.00000
   7        3PX         0.85244   0.00000   0.00000   0.00000   0.00000
   8        3PY        -0.78853   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000  -0.41676  -3.02020   0.00000   0.00000
  10        4XX         0.00000  -0.04019  -0.25927   0.00531   0.56595
  11        4YY         0.00000  -0.04019  -0.25927  -0.00531  -0.56595
  12        4ZZ         0.00000  -0.35828   0.06183   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.65351  -0.00614
  14        4XZ        -0.04894   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.04527   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.07909   0.01803   0.00000   0.00000
  17        2S          0.00000   0.36651   1.22611   0.00000   0.00000
  18        2PX         0.53304   0.00000   0.00000   0.00000   0.00000
  19        2PY        -0.49308   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000  -0.66029   0.33707   0.00000   0.00000
  21        3S          0.00000  -2.12431  -6.58590   0.00000   0.00000
  22        3PX        -0.85244   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.78853   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000  -0.41676  -3.02020   0.00000   0.00000
  25        4XX         0.00000   0.04019   0.25927   0.00531   0.56595
  26        4YY         0.00000   0.04019   0.25927  -0.00531  -0.56595
  27        4ZZ         0.00000   0.35828  -0.06183   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.65351  -0.00614
  29        4XZ        -0.04894   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.04527   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
                           V         V         V         V         V
     Eigenvalues --     1.83869   1.83869   2.24918   2.24918   2.72173
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   0.12391
   2        2S          0.00000   0.00000   0.00000   0.00000   0.32364
   3        2PX         0.28171  -0.04158   0.00000   0.00000   0.00000
   4        2PY         0.04158   0.28171   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000  -0.34296
   6        3S          0.00000   0.00000   0.00000   0.00000  -0.52055
   7        3PX        -0.06594   0.00973   0.00000   0.00000   0.00000
   8        3PY        -0.00973  -0.06594   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.55279
  10        4XX         0.00000   0.00000   0.67244  -0.00059   0.66804
  11        4YY         0.00000   0.00000  -0.67244   0.00059   0.66804
  12        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.55100
  13        4XY         0.00000   0.00000   0.00068   0.77646   0.00000
  14        4XZ         0.58942  -0.08700   0.00000   0.00000   0.00000
  15        4YZ         0.08700   0.58942   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.12391
  17        2S          0.00000   0.00000   0.00000   0.00000   0.32364
  18        2PX         0.28171  -0.04158   0.00000   0.00000   0.00000
  19        2PY         0.04158   0.28171   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.34296
  21        3S          0.00000   0.00000   0.00000   0.00000  -0.52055
  22        3PX        -0.06594   0.00973   0.00000   0.00000   0.00000
  23        3PY        -0.00973  -0.06594   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -0.55279
  25        4XX         0.00000   0.00000  -0.67244   0.00059   0.66804
  26        4YY         0.00000   0.00000   0.67244  -0.00059   0.66804
  27        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.55100
  28        4XY         0.00000   0.00000  -0.00068  -0.77646   0.00000
  29        4XZ        -0.58942   0.08700   0.00000   0.00000   0.00000
  30        4YZ        -0.08700  -0.58942   0.00000   0.00000   0.00000
                          26        27        28        29        30
                           V         V         V         V         V
     Eigenvalues --     2.92787   2.92787   3.19623   3.67630   3.97655
   1 1   N  1S          0.00000   0.00000  -0.00681  -0.24518  -0.34817
   2        2S          0.00000   0.00000   0.44297   1.28374   0.57920
   3        2PX        -0.23885  -0.02683   0.00000   0.00000   0.00000
   4        2PY         0.02683  -0.23885   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -1.09253  -0.13946   0.43074
   6        3S          0.00000   0.00000   3.08958   0.80040   3.75593
   7        3PX        -0.45701  -0.05134   0.00000   0.00000   0.00000
   8        3PY         0.05134  -0.45701   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -1.64779   0.05194  -1.16483
  10        4XX         0.00000   0.00000  -0.50594  -0.79273  -1.06896
  11        4YY         0.00000   0.00000  -0.50594  -0.79273  -1.06896
  12        4ZZ         0.00000   0.00000   1.32048  -1.08439  -1.20971
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         1.09241   0.12272   0.00000   0.00000   0.00000
  15        4YZ        -0.12272   1.09241   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00681  -0.24518   0.34817
  17        2S          0.00000   0.00000  -0.44297   1.28374  -0.57920
  18        2PX         0.23885   0.02683   0.00000   0.00000   0.00000
  19        2PY        -0.02683   0.23885   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -1.09253   0.13946   0.43074
  21        3S          0.00000   0.00000  -3.08958   0.80040  -3.75593
  22        3PX         0.45701   0.05134   0.00000   0.00000   0.00000
  23        3PY        -0.05134   0.45701   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000  -1.64779  -0.05194  -1.16483
  25        4XX         0.00000   0.00000   0.50594  -0.79273   1.06896
  26        4YY         0.00000   0.00000   0.50594  -0.79273   1.06896
  27        4ZZ         0.00000   0.00000  -1.32048  -1.08439   1.20971
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         1.09241   0.12272   0.00000   0.00000   0.00000
  30        4YZ        -0.12272   1.09241   0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   N  1S          2.08018
   2        2S         -0.17060   0.49924
   3        2PX         0.00000   0.00000   0.41468
   4        2PY         0.00000   0.00000   0.00000   0.41468
   5        2PZ        -0.04710   0.08147   0.00000   0.00000   0.61089
   6        3S         -0.24375   0.51992   0.00000   0.00000   0.41038
   7        3PX         0.00000   0.00000   0.21490   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.21490   0.00000
   9        3PZ        -0.03212   0.06075   0.00000   0.00000   0.23108
  10        4XX        -0.00450  -0.00927   0.00000   0.00000   0.00962
  11        4YY        -0.00450  -0.00927   0.00000   0.00000   0.00962
  12        4ZZ        -0.00225  -0.00568   0.00000   0.00000  -0.04844
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.03622   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.03622   0.00000
  16 2   N  1S          0.01093  -0.01872   0.00000   0.00000   0.07950
  17        2S         -0.01872   0.02386   0.00000   0.00000  -0.18609
  18        2PX         0.00000   0.00000   0.35540   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.35540   0.00000
  20        2PZ        -0.07950   0.18609   0.00000   0.00000  -0.40016
  21        3S          0.05117  -0.14402   0.00000   0.00000   0.02315
  22        3PX         0.00000   0.00000   0.19659   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.19659   0.00000
  24        3PZ        -0.00958   0.02911   0.00000   0.00000  -0.16383
  25        4XX         0.00349  -0.00748   0.00000   0.00000   0.00882
  26        4YY         0.00349  -0.00748   0.00000   0.00000   0.00882
  27        4ZZ        -0.01394   0.02681   0.00000   0.00000  -0.02832
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.03684   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.03684   0.00000
                           6         7         8         9        10
   6        3S          0.80668
   7        3PX         0.00000   0.12018
   8        3PY         0.00000   0.00000   0.12018
   9        3PZ         0.19576   0.00000   0.00000   0.10955
  10        4XX         0.00099   0.00000   0.00000   0.00306   0.00432
  11        4YY         0.00099   0.00000   0.00000   0.00306  -0.00077
  12        4ZZ        -0.03377   0.00000   0.00000  -0.01428  -0.00195
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.01909   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000  -0.01909   0.00000   0.00000
  16 2   N  1S          0.05117   0.00000   0.00000   0.00958   0.00349
  17        2S         -0.14402   0.00000   0.00000  -0.02911  -0.00748
  18        2PX         0.00000   0.19659   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.19659   0.00000   0.00000
  20        2PZ        -0.02315   0.00000   0.00000  -0.16383  -0.00882
  21        3S         -0.19929   0.00000   0.00000   0.05982  -0.00246
  22        3PX         0.00000   0.11037   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.11037   0.00000   0.00000
  24        3PZ        -0.05982   0.00000   0.00000  -0.07217  -0.00186
  25        4XX        -0.00246   0.00000   0.00000   0.00186   0.00118
  26        4YY        -0.00246   0.00000   0.00000   0.00186  -0.00036
  27        4ZZ         0.01427   0.00000   0.00000  -0.01165  -0.00104
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01999   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.01999   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00432
  12        4ZZ        -0.00195   0.00914
  13        4XY         0.00000   0.00000   0.00339
  14        4XZ         0.00000   0.00000   0.00000   0.00729
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00729
  16 2   N  1S          0.00349  -0.01394   0.00000   0.00000   0.00000
  17        2S         -0.00748   0.02681   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000  -0.03684   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000  -0.03684
  20        2PZ        -0.00882   0.02832   0.00000   0.00000   0.00000
  21        3S         -0.00246   0.01427   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000  -0.01999   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000  -0.01999
  24        3PZ        -0.00186   0.01165   0.00000   0.00000   0.00000
  25        4XX        -0.00036  -0.00104   0.00000   0.00000   0.00000
  26        4YY         0.00118  -0.00104   0.00000   0.00000   0.00000
  27        4ZZ        -0.00104   0.00142   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00103   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000  -0.00388   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.00388
                          16        17        18        19        20
  16 2   N  1S          2.08018
  17        2S         -0.17060   0.49924
  18        2PX         0.00000   0.00000   0.41468
  19        2PY         0.00000   0.00000   0.00000   0.41468
  20        2PZ         0.04710  -0.08147   0.00000   0.00000   0.61089
  21        3S         -0.24375   0.51992   0.00000   0.00000  -0.41038
  22        3PX         0.00000   0.00000   0.21490   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21490   0.00000
  24        3PZ         0.03212  -0.06075   0.00000   0.00000   0.23108
  25        4XX        -0.00450  -0.00927   0.00000   0.00000  -0.00962
  26        4YY        -0.00450  -0.00927   0.00000   0.00000  -0.00962
  27        4ZZ        -0.00225  -0.00568   0.00000   0.00000   0.04844
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.03622   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.03622   0.00000
                          21        22        23        24        25
  21        3S          0.80668
  22        3PX         0.00000   0.12018
  23        3PY         0.00000   0.00000   0.12018
  24        3PZ        -0.19576   0.00000   0.00000   0.10955
  25        4XX         0.00099   0.00000   0.00000  -0.00306   0.00432
  26        4YY         0.00099   0.00000   0.00000  -0.00306  -0.00077
  27        4ZZ        -0.03377   0.00000   0.00000   0.01428  -0.00195
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01909   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.01909   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00432
  27        4ZZ        -0.00195   0.00914
  28        4XY         0.00000   0.00000   0.00339
  29        4XZ         0.00000   0.00000   0.00000   0.00729
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00729
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   N  1S          2.08018
   2        2S         -0.03791   0.49924
   3        2PX         0.00000   0.00000   0.41468
   4        2PY         0.00000   0.00000   0.00000   0.41468
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.61089
   6        3S         -0.04189   0.40320   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.11160   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.11160   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.12000
  10        4XX        -0.00023  -0.00590   0.00000   0.00000   0.00000
  11        4YY        -0.00023  -0.00590   0.00000   0.00000   0.00000
  12        4ZZ        -0.00011  -0.00361   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  -0.00041   0.00000   0.00000  -0.00372
  17        2S         -0.00041   0.00511   0.00000   0.00000   0.05436
  18        2PX         0.00000   0.00000   0.04324   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.04324   0.00000
  20        2PZ        -0.00372   0.05436   0.00000   0.00000   0.13529
  21        3S          0.00355  -0.05427   0.00000   0.00000  -0.00549
  22        3PX         0.00000   0.00000   0.04816   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.04816   0.00000
  24        3PZ        -0.00125   0.01638   0.00000   0.00000   0.02010
  25        4XX         0.00001  -0.00087   0.00000   0.00000  -0.00133
  26        4YY         0.00001  -0.00087   0.00000   0.00000  -0.00133
  27        4ZZ        -0.00161   0.01239   0.00000   0.00000   0.01242
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.01038   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.01038   0.00000
                           6         7         8         9        10
   6        3S          0.80668
   7        3PX         0.00000   0.12018
   8        3PY         0.00000   0.00000   0.12018
   9        3PZ         0.00000   0.00000   0.00000   0.10955
  10        4XX         0.00066   0.00000   0.00000   0.00000   0.00432
  11        4YY         0.00066   0.00000   0.00000   0.00000  -0.00026
  12        4ZZ        -0.02264   0.00000   0.00000   0.00000  -0.00065
  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          0.00355   0.00000   0.00000  -0.00125   0.00001
  17        2S         -0.05427   0.00000   0.00000   0.01638  -0.00087
  18        2PX         0.00000   0.04816   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.04816   0.00000   0.00000
  20        2PZ        -0.00549   0.00000   0.00000   0.02010  -0.00133
  21        3S         -0.12473   0.00000   0.00000  -0.03625  -0.00079
  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        -0.03625   0.00000   0.00000  -0.00284  -0.00091
  25        4XX        -0.00079   0.00000   0.00000  -0.00091   0.00020
  26        4YY        -0.00079   0.00000   0.00000  -0.00091  -0.00002
  27        4ZZ         0.00635   0.00000   0.00000   0.00491  -0.00027
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00449   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00449   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00432
  12        4ZZ        -0.00065   0.00914
  13        4XY         0.00000   0.00000   0.00339
  14        4XZ         0.00000   0.00000   0.00000   0.00729
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00729
  16 2   N  1S          0.00001  -0.00161   0.00000   0.00000   0.00000
  17        2S         -0.00087   0.01239   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.01038   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.01038
  20        2PZ        -0.00133   0.01242   0.00000   0.00000   0.00000
  21        3S         -0.00079   0.00635   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00449   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00449
  24        3PZ        -0.00091   0.00491   0.00000   0.00000   0.00000
  25        4XX        -0.00002  -0.00027   0.00000   0.00000   0.00000
  26        4YY         0.00020  -0.00027   0.00000   0.00000   0.00000
  27        4ZZ        -0.00027   0.00068   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00018   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00168   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00168
                          16        17        18        19        20
  16 2   N  1S          2.08018
  17        2S         -0.03791   0.49924
  18        2PX         0.00000   0.00000   0.41468
  19        2PY         0.00000   0.00000   0.00000   0.41468
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.61089
  21        3S         -0.04189   0.40320   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.11160   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.11160   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000   0.12000
  25        4XX        -0.00023  -0.00590   0.00000   0.00000   0.00000
  26        4YY        -0.00023  -0.00590   0.00000   0.00000   0.00000
  27        4ZZ        -0.00011  -0.00361   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          0.80668
  22        3PX         0.00000   0.12018
  23        3PY         0.00000   0.00000   0.12018
  24        3PZ         0.00000   0.00000   0.00000   0.10955
  25        4XX         0.00066   0.00000   0.00000   0.00000   0.00432
  26        4YY         0.00066   0.00000   0.00000   0.00000  -0.00026
  27        4ZZ        -0.02264   0.00000   0.00000   0.00000  -0.00065
  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         0.00432
  27        4ZZ        -0.00065   0.00914
  28        4XY         0.00000   0.00000   0.00339
  29        4XZ         0.00000   0.00000   0.00000   0.00729
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00729
     Gross orbital populations:
                           1
   1 1   N  1S          1.99639
   2        2S          0.88095
   3        2PX         0.62806
   4        2PY         0.62806
   5        2PZ         0.94118
   6        3S          0.93428
   7        3PX         0.35350
   8        3PY         0.35350
   9        3PZ         0.22880
  10        4XX        -0.00602
  11        4YY        -0.00602
  12        4ZZ         0.01608
  13        4XY         0.00357
  14        4XZ         0.02384
  15        4YZ         0.02384
  16 2   N  1S          1.99639
  17        2S          0.88095
  18        2PX         0.62806
  19        2PY         0.62806
  20        2PZ         0.94118
  21        3S          0.93428
  22        3PX         0.35350
  23        3PY         0.35350
  24        3PZ         0.22880
  25        4XX        -0.00602
  26        4YY        -0.00602
  27        4ZZ         0.01608
  28        4XY         0.00357
  29        4XZ         0.02384
  30        4YZ         0.02384
          Condensed to atoms (all electrons):
               1          2
     1  N    6.467513   0.532487
     2  N    0.532487   6.467513
 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>=             39.3667
 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=            -10.1493   YY=            -10.1493   ZZ=            -11.8427
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.5645   YY=              0.5645   ZZ=             -1.1289
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0178  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0051  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0051  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -8.1747 YYYY=             -8.1747 ZZZZ=            -31.6555 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.7249 XXZZ=             -6.2307 YYZZ=             -6.2307
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.330658170900D+01 E-N=-3.023711289091D+02  KE= 1.088302845496D+02
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         O               -15.701234         22.073450
   2         O               -15.698101         22.108004
   3         O                -1.462881          2.475534
   4         O                -0.781080          2.291398
   5         O                -0.628779          2.011188
   6         O                -0.605526          1.607002
   7         O                -0.605526          1.607002
   8         V                 0.162640          1.761311
   9         V                 0.162640          1.761311
  10         V                 0.580160          1.442062
  11         V                 0.778240          1.454938
  12         V                 0.837682          2.055952
  13         V                 0.840542          2.403776
  14         V                 0.840542          2.403776
  15         V                 1.011481          2.971354
  16         V                 1.011481          2.971354
  17         V                 1.052160          3.243800
  18         V                 1.471756          3.074179
  19         V                 1.722378          2.593796
  20         V                 1.722378          2.593796
  21         V                 1.838691          3.016412
  22         V                 1.838691          3.016412
  23         V                 2.249177          3.091072
  24         V                 2.249177          3.091072
  25         V                 2.721728          4.085672
  26         V                 2.927867          3.935267
  27         V                 2.927867          3.935267
  28         V                 3.196230          5.988844
  29         V                 3.676301          8.529449
  30         V                 3.976554          9.628479
 Total kinetic energy from orbitals= 1.083471577232D+02
 Calling FoFJK, ICntrl=  10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.002917408
      2        7           0.000000000    0.000000000   -0.002917408
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002917408 RMS     0.001684366
 NDeriv=   6 NFrqRd=  0 NDerD0=   0 MskFDP=       0 MskDFD=       0 MskDF0=       0
 Re-enter D2Numr: IAtom=  1 IXYZ=3 IStep= 2.
 Maximum difference in off-diagonal FC elements:
 I=  5 J=  4 Difference=    3.3903094436D-13
 Max difference between analytic and numerical forces:
 I=  3 Difference=    3.5402753317D-06
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0019    0.0000    0.0000    3.2074    3.2076 2411.3062
 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 --   2411.3062
 Red. masses --     14.0031
 Frc consts  --     47.9709
 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  31.00336  31.00336
           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)      2.79369
 Rotational constant (GHZ):          58.211150
 Zero-point vibrational energy      14422.8 (Joules/Mol)
                                    3.44714 (Kcal/Mol)
 Vibrational temperatures:   3469.33
          (Kelvin)
 
 Zero-point correction=                           0.005493 (Hartree/Particle)
 Thermal correction to Energy=                    0.007854
 Thermal correction to Enthalpy=                  0.008798
 Thermal correction to Gibbs Free Energy=        -0.012970
 Sum of electronic and zero-point Energies=           -109.250300
 Sum of electronic and thermal Energies=              -109.247940
 Sum of electronic and thermal Enthalpies=            -109.246996
 Sum of electronic and thermal Free Energies=         -109.268764
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    4.928              4.970             45.815
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             35.924
 Rotational               0.592              1.987              9.890
 Vibrational              3.447              0.002              0.000
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.924274D+06          5.965801         13.736764
 Total V=0       0.310860D+09          8.492566         19.554855
 Vib (Bot)       0.297330D-02         -2.526761         -5.818082
 Vib (V=0)       0.100001D+01          0.000004          0.000009
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.582553D+07          6.765335         15.577760
 Rotational      0.533613D+02          1.727226          3.977086
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000   -0.000004427
      2        7           0.000000000    0.000000000    0.000004427
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000004427 RMS     0.000002556
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000004427 RMS     0.000004427
 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           1.54060
 ITU=  0
     Eigenvalues ---    1.54060
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00000203 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 8.80D-23 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.10430   0.00000   0.00000   0.00000   0.00000   2.10430
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000001     0.001800     YES
 RMS     Displacement     0.000002     0.001200     YES
 Predicted change in Energy=-6.361278D-12
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1135         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-044|Freq|RCCSD-FC|6-31G(d,p)|N2|MYS1
 8|11-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCCSD
 (FC)/6-31G(d,p) Freq||MYS n2 opt||0,1|N,0.,0.,0.556773836|N,0.,0.,-0.5
 56773836||Version=EM64W-G09RevD.01|State=1-SGG|HF=-108.9398324|MP2=-10
 9.2545855|MP3=-109.2475712|MP4D=-109.2590446|MP4DQ=-109.2528613|MP4SDQ
 =-109.2574784|CCSD=-109.2557938|RMSD=2.441e-010|RMSF=2.556e-006|ZeroPo
 int=0.0054934|Thermal=0.0078539|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0
 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Quadrupole=0.419205,0.4192
 05,-0.83841,0.,0.,0.|QuadrupoleDeriv=0.,0.,0.,0.,-0.5976398,0.,0.,0.,0
 .,0.,0.,-0.5976398,-0.2428986,-0.2428986,0.4857971,0.,0.,0.,0.,0.,0.,0
 .,0.5976398,0.,0.,0.,0.,0.,0.,0.5976398,0.2428986,0.2428986,-0.4857971
 ,0.,0.,0.|PG=D*H [C*(N1.N1)]|NImag=0||0.00000273,0.,0.00000273,0.,0.,1
 .54059884,-0.00000273,0.,0.,0.00000273,0.,-0.00000273,0.,0.,0.00000273
 ,0.,0.,-1.54059884,0.,0.,1.54059884||0.,0.,0.00000443,0.,0.,-0.0000044
 3|||@


 "TIGER, TIGER BURNING BRIGHT
 IN THE FOREST OF THE NIGHT.
 WHAT IMMORTAL HAND OR EYE
 CAN FRAME THY FEARFUL SYMMETRYE?"
                     - WILLIAM BLAKE
 Job cpu time:       0 days  0 hours  1 minutes 29.0 seconds.
 File lengths (MBytes):  RWF=     50 Int=      0 D2E=      0 Chk=     38 Scr=      1
 Normal termination of Gaussian 09 at Mon Feb 11 10:13:21 2019.