View source for HS4018 H2 OPT.LOG

 Default is to use a total of   8 processors:
                                8 via shared-memory
                                1 via Linda
 Entering Link 1 = C:\G09W\l1.exe PID=     12104.
  
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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
                14-Mar-2019 
 ******************************************
 %chk=\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\H2\hs4018_h2_o
 pt.chk
 Default route:  MaxDisk=10GB
 ----------------------------------------------------------------------
 # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine 
 pop=(full,nbo)
 ----------------------------------------------------------------------
 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=3,28=1,40=1/1,7;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(-5);
 2/9=110/2;
 6/7=3,19=2,28=1,40=1/1,7;
 99/9=1/99;
 ---------------
 H2 Optimisation
 ---------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 H                     0.        0.        0.3 
 H                     0.        0.       -0.3 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.6            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.000000    0.300000
      2          1           0        0.000000    0.000000   -0.300000
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 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          1           0        0.000000    0.000000    0.300000
      2          1           0        0.000000    0.000000   -0.300000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   2785.8616682   2785.8616682
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are     3 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     0 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     1 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     1 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     0 symmetry adapted cartesian basis functions of AU  symmetry.
 There are     3 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     1 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     1 symmetry adapted cartesian basis functions of B3U symmetry.
 There are     3 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     1 symmetry adapted basis functions of B2G symmetry.
 There are     1 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     3 symmetry adapted basis functions of B1U symmetry.
 There are     1 symmetry adapted basis functions of B2U symmetry.
 There are     1 symmetry adapted basis functions of B3U symmetry.
    10 basis functions,    14 primitive gaussians,    10 cartesian basis functions
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.8819620143 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    10 RedAO= T EigKep=  5.64D-02  NBF=     3     0     1     1     0     3     1     1
 NBsUse=    10 1.00D-06 EigRej= -1.00D+00 NBFU=     3     0     1     1     0     3     1     1
 ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU)
 The electronic state of the initial guess is 1-SGG.
 Keep R1 ints in memory in symmetry-blocked form, NReq=883589.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -1.15928019702     A.U. after    6 cycles
            NFock=  6  Conv=0.33D-08     -V/T= 1.8944

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --   -0.46409
 Alpha virt. eigenvalues --    0.14027   0.52464   1.17748   1.67786   1.67786
 Alpha virt. eigenvalues --    2.63604   2.77867   2.77867   5.27445
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                       (SGG)--O  (SGU)--V  (SGG)--V  (SGU)--V  (PIU)--V
     Eigenvalues --    -0.46409   0.14027   0.52464   1.17748   1.67786
   1 1   H  1S          0.34236   0.13350   0.69555  -0.74644   0.00000
   2        2S          0.23864   2.08227  -0.67460   1.59279   0.00000
   3        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        3PY         0.00000   0.00000   0.00000   0.00000   0.57869
   5        3PZ        -0.01625   0.01201  -0.01124  -0.39578   0.00000
   6 2   H  1S          0.34236  -0.13350   0.69555   0.74644   0.00000
   7        2S          0.23864  -2.08227  -0.67460  -1.59279   0.00000
   8        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000   0.57869
  10        3PZ         0.01625   0.01201   0.01124  -0.39578   0.00000
                           6         7         8         9        10
                       (PIU)--V  (SGG)--V  (PIG)--V  (PIG)--V  (SGU)--V
     Eigenvalues --     1.67786   2.63604   2.77867   2.77867   5.27445
   1 1   H  1S          0.00000   0.41311   0.00000   0.00000   2.83733
   2        2S          0.00000  -0.20432   0.00000   0.00000  -0.08833
   3        3PX         0.57869   0.00000   0.99316   0.00000   0.00000
   4        3PY         0.00000   0.00000   0.00000   0.99316   0.00000
   5        3PZ         0.00000   0.72395   0.00000   0.00000  -2.06019
   6 2   H  1S          0.00000   0.41311   0.00000   0.00000  -2.83733
   7        2S          0.00000  -0.20432   0.00000   0.00000   0.08833
   8        3PX         0.57869   0.00000  -0.99316   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000  -0.99316   0.00000
  10        3PZ         0.00000  -0.72395   0.00000   0.00000  -2.06019
     Density Matrix:
                           1         2         3         4         5
   1 1   H  1S          0.23442
   2        2S          0.16340   0.11390
   3        3PX         0.00000   0.00000   0.00000
   4        3PY         0.00000   0.00000   0.00000   0.00000
   5        3PZ        -0.01113  -0.00776   0.00000   0.00000   0.00053
   6 2   H  1S          0.23442   0.16340   0.00000   0.00000  -0.01113
   7        2S          0.16340   0.11390   0.00000   0.00000  -0.00776
   8        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        3PZ         0.01113   0.00776   0.00000   0.00000  -0.00053
                           6         7         8         9        10
   6 2   H  1S          0.23442
   7        2S          0.16340   0.11390
   8        3PX         0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000
  10        3PZ         0.01113   0.00776   0.00000   0.00000   0.00053
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   H  1S          0.23442
   2        2S          0.10757   0.11390
   3        3PX         0.00000   0.00000   0.00000
   4        3PY         0.00000   0.00000   0.00000   0.00000
   5        3PZ         0.00000   0.00000   0.00000   0.00000   0.00053
   6 2   H  1S          0.13759   0.09084   0.00000   0.00000   0.00590
   7        2S          0.09084   0.10269   0.00000   0.00000   0.00107
   8        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        3PZ         0.00590   0.00107   0.00000   0.00000   0.00011
                           6         7         8         9        10
   6 2   H  1S          0.23442
   7        2S          0.10757   0.11390
   8        3PX         0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000
  10        3PZ         0.00000   0.00000   0.00000   0.00000   0.00053
     Gross orbital populations:
                           1
   1 1   H  1S          0.57632
   2        2S          0.41607
   3        3PX         0.00000
   4        3PY         0.00000
   5        3PZ         0.00761
   6 2   H  1S          0.57632
   7        2S          0.41607
   8        3PX         0.00000
   9        3PY         0.00000
  10        3PZ         0.00761
          Condensed to atoms (all electrons):
               1          2
     1  H    0.563980   0.436020
     2  H    0.436020   0.563980
 Mulliken charges:
               1
     1  H    0.000000
     2  H    0.000000
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
 Electronic spatial extent (au):  <R**2>=              4.4603
 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=             -1.8361   YY=             -1.8361   ZZ=             -1.4626
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.1245   YY=             -0.1245   ZZ=              0.2490
   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=             -1.5853 YYYY=             -1.5853 ZZZZ=             -2.0999 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -0.5284 XXZZ=             -0.6212 YYZZ=             -0.6212
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 8.819620143167D-01 E-N=-4.005262233991D+00  KE= 1.296171456506D+00
 Symmetry AG   KE= 1.296171456506D+00
 Symmetry B1G  KE= 0.000000000000D+00
 Symmetry B2G  KE= 3.589492718113D-34
 Symmetry B3G  KE= 3.589492718113D-34
 Symmetry AU   KE= 0.000000000000D+00
 Symmetry B1U  KE= 3.774030305097D-32
 Symmetry B2U  KE= 7.214940888098D-35
 Symmetry B3U  KE= 7.214940888098D-35
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         (SGG)--O         -0.464090          0.648086
   2         (SGU)--V          0.140275          0.460425
   3         (SGG)--V          0.524643          1.332269
   4         (SGU)--V          1.177478          2.366168
   5         (PIU)--V          1.677858          2.493142
   6         (PIU)--V          1.677858          2.493142
   7         (SGG)--V          2.636039          3.530927
   8         (PIG)--V          2.778668          3.506562
   9         (PIG)--V          2.778668          3.506562
  10         (SGU)--V          5.274447          7.060810
 Total kinetic energy from orbitals= 1.296171456506D+00
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: H2 Optimisation                                                 

 Storage needed:       370 in NPA,       439 in NBO ( 805306340 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    H    1  S      Val( 1S)     0.99950       0.07139
     2    H    1  S      Ryd( 2S)     0.00000       0.69179
     3    H    1  px     Ryd( 2p)     0.00000       2.22826
     4    H    1  py     Ryd( 2p)     0.00000       2.22826
     5    H    1  pz     Ryd( 2p)     0.00050       3.88122

     6    H    2  S      Val( 1S)     0.99950       0.07139
     7    H    2  S      Ryd( 2S)     0.00000       0.69179
     8    H    2  px     Ryd( 2p)     0.00000       2.22826
     9    H    2  py     Ryd( 2p)     0.00000       2.22826
    10    H    2  pz     Ryd( 2p)     0.00050       3.88122


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      H    1    0.00000      0.00000     0.99950    0.00050     1.00000
      H    2    0.00000      0.00000     0.99950    0.00050     1.00000
 =======================================================================
   * Total *    0.00000      0.00000     1.99899    0.00101     2.00000

                                 Natural Population      
 --------------------------------------------------------
   Valence                    1.99899 ( 99.9496% of   2)
   Natural Minimal Basis      1.99899 ( 99.9496% of   2)
   Natural Rydberg Basis      0.00101 (  0.0504% of   2)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      H    1            1S( 1.00)
      H    2            1S( 1.00)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90     2.00000   0.00000      0   1   0   0     0      0    0.00
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Valence Lewis             2.00000 (100.000% of   2)
  ==================       ============================
   Total Lewis               2.00000 (100.000% of   2)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of   2)
   Rydberg non-Lewis         0.00000 (  0.000% of   2)
  ==================       ============================
   Total non-Lewis           0.00000 (  0.000% of   2)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (2.00000) BD ( 1) H   1 - H   2  
                ( 50.00%)   0.7071* H   1 s( 99.95%)p 0.00(  0.05%)
                                            0.9997  0.0000  0.0000  0.0000 -0.0224
                ( 50.00%)   0.7071* H   2 s( 99.95%)p 0.00(  0.05%)
                                            0.9997  0.0000  0.0000  0.0000  0.0224
     2. (0.00000) RY*( 1) H   1           s(100.00%)
     3. (0.00000) RY*( 2) H   1           s(  0.00%)p 1.00(100.00%)
     4. (0.00000) RY*( 3) H   1           s(  0.00%)p 1.00(100.00%)
     5. (0.00000) RY*( 4) H   1           s(  0.05%)p99.99( 99.95%)
     6. (0.00000) RY*( 1) H   2           s(100.00%)
     7. (0.00000) RY*( 2) H   2           s(  0.00%)p 1.00(100.00%)
     8. (0.00000) RY*( 3) H   2           s(  0.00%)p 1.00(100.00%)
     9. (0.00000) RY*( 4) H   2           s(  0.05%)p99.99( 99.95%)
    10. (0.00000) BD*( 1) H   1 - H   2  
                ( 50.00%)   0.7071* H   1 s( 99.95%)p 0.00(  0.05%)
                ( 50.00%)  -0.7071* H   2 s( 99.95%)p 0.00(  0.05%)


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

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

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
    None exceeding thresholds


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

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

 within unit  1
       None above threshold


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (H2)
     1. BD (   1) H   1 - H   2          2.00000    -0.46409   
     2. RY*(   1) H   1                  0.00000     0.69179   
     3. RY*(   2) H   1                  0.00000     2.22826   
     4. RY*(   3) H   1                  0.00000     2.22826   
     5. RY*(   4) H   1                  0.00000     3.86973   
     6. RY*(   1) H   2                  0.00000     0.69179   
     7. RY*(   2) H   2                  0.00000     2.22826   
     8. RY*(   3) H   2                  0.00000     2.22826   
     9. RY*(   4) H   2                  0.00000     3.86973   
    10. BD*(   1) H   1 - H   2          0.00000     0.62984   
       -------------------------------
              Total Lewis    2.00000  (100.0000%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.00000  (  0.0000%)
       -------------------------------
            Total unit  1    2.00000  (100.0000%)
           Charge unit  1    0.00000
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        1           0.000000000    0.000000000    0.168346675
      2        1           0.000000000    0.000000000   -0.168346675
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.168346675 RMS     0.097194998

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.168346675 RMS     0.168346675
 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           0.66291
 ITU=  0
     Eigenvalues ---    0.66291
 RFO step:  Lambda=-4.03014824D-02 EMin= 6.62913423D-01
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.14142136 RMS(Int)=  0.03939577
 Iteration  2 RMS(Cart)=  0.02785702 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 7.33D-18 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.13384   0.16835   0.00000   0.23940   0.23940   1.37323
         Item               Value     Threshold  Converged?
 Maximum Force            0.168347     0.000450     NO 
 RMS     Force            0.168347     0.000300     NO 
 Maximum Displacement     0.119698     0.001800     NO 
 RMS     Displacement     0.169278     0.001200     NO 
 Predicted change in Energy=-2.130559D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.000000    0.363341
      2          1           0        0.000000    0.000000   -0.363341
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 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          1           0        0.000000    0.000000    0.363341
      2          1           0        0.000000    0.000000   -0.363341
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1899.2070018   1899.2070018
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are     3 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     0 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     1 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     1 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     0 symmetry adapted cartesian basis functions of AU  symmetry.
 There are     3 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     1 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     1 symmetry adapted cartesian basis functions of B3U symmetry.
 There are     3 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     1 symmetry adapted basis functions of B2G symmetry.
 There are     1 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     3 symmetry adapted basis functions of B1U symmetry.
 There are     1 symmetry adapted basis functions of B2U symmetry.
 There are     1 symmetry adapted basis functions of B3U symmetry.
    10 basis functions,    14 primitive gaussians,    10 cartesian basis functions
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7282093623 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    10 RedAO= T EigKep=  1.31D-01  NBF=     3     0     1     1     0     3     1     1
 NBsUse=    10 1.00D-06 EigRej= -1.00D+00 NBFU=     3     0     1     1     0     3     1     1
 Initial guess from the checkpoint file:  "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\H2\hs4018_h2_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU)
                 (PIU)
 ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=883589.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -1.17835689070     A.U. after    6 cycles
            NFock=  6  Conv=0.53D-09     -V/T= 2.0178
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        1           0.000000000    0.000000000    0.012196416
      2        1           0.000000000    0.000000000   -0.012196416
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012196416 RMS     0.007041604

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.012196416 RMS     0.012196416
 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= -1.91D-02 DEPred=-2.13D-02 R= 8.95D-01
 TightC=F SS=  1.41D+00  RLast= 2.39D-01 DXNew= 5.0454D-01 7.1819D-01
 Trust test= 8.95D-01 RLast= 2.39D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1
           R1           0.65227
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.65227
 RFO step:  Lambda= 0.00000000D+00 EMin= 6.52268240D-01
 Quartic linear search produced a step of  0.13497.
 Iteration  1 RMS(Cart)=  0.02284769 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 9.89D-19 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.37323   0.01220   0.03231   0.00000   0.03231   1.40554
         Item               Value     Threshold  Converged?
 Maximum Force            0.012196     0.000450     NO 
 RMS     Force            0.012196     0.000300     NO 
 Maximum Displacement     0.016156     0.001800     NO 
 RMS     Displacement     0.022848     0.001200     NO 
 Predicted change in Energy=-5.358955D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.000000    0.371891
      2          1           0        0.000000    0.000000   -0.371891
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 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          1           0        0.000000    0.000000    0.371891
      2          1           0        0.000000    0.000000   -0.371891
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1812.8903272   1812.8903272
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are     3 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     0 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     1 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     1 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     0 symmetry adapted cartesian basis functions of AU  symmetry.
 There are     3 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     1 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     1 symmetry adapted cartesian basis functions of B3U symmetry.
 There are     3 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     1 symmetry adapted basis functions of B2G symmetry.
 There are     1 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     3 symmetry adapted basis functions of B1U symmetry.
 There are     1 symmetry adapted basis functions of B2U symmetry.
 There are     1 symmetry adapted basis functions of B3U symmetry.
    10 basis functions,    14 primitive gaussians,    10 cartesian basis functions
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7114688212 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    10 RedAO= T EigKep=  1.37D-01  NBF=     3     0     1     1     0     3     1     1
 NBsUse=    10 1.00D-06 EigRej= -1.00D+00 NBFU=     3     0     1     1     0     3     1     1
 Initial guess from the checkpoint file:  "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\H2\hs4018_h2_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU)
                 (PIU)
 Keep R1 ints in memory in symmetry-blocked form, NReq=883589.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1.17853869610     A.U. after    4 cycles
            NFock=  4  Conv=0.40D-09     -V/T= 2.0322
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        1           0.000000000    0.000000000   -0.000707687
      2        1           0.000000000    0.000000000    0.000707687
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000707687 RMS     0.000408584

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000707687 RMS     0.000707687
 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= -1.82D-04 DEPred=-5.36D-05 R= 3.39D+00
 TightC=F SS=  1.41D+00  RLast= 3.23D-02 DXNew= 8.4853D-01 9.6935D-02
 Trust test= 3.39D+00 RLast= 3.23D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1
           R1           0.39937
 ITU=  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.39937
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.99365443D-01
 Quartic linear search produced a step of -0.05780.
 Iteration  1 RMS(Cart)=  0.00132057 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 5.72D-20 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.40554  -0.00071  -0.00187   0.00000  -0.00187   1.40368
         Item               Value     Threshold  Converged?
 Maximum Force            0.000708     0.000450     NO 
 RMS     Force            0.000708     0.000300     NO 
 Maximum Displacement     0.000934     0.001800     YES
 RMS     Displacement     0.001321     0.001200     NO 
 Predicted change in Energy=-6.251990D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.000000    0.371397
      2          1           0        0.000000    0.000000   -0.371397
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 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          1           0        0.000000    0.000000    0.371397
      2          1           0        0.000000    0.000000   -0.371397
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1817.7175802   1817.7175802
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are     3 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     0 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     1 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     1 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     0 symmetry adapted cartesian basis functions of AU  symmetry.
 There are     3 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     1 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     1 symmetry adapted cartesian basis functions of B3U symmetry.
 There are     3 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     1 symmetry adapted basis functions of B2G symmetry.
 There are     1 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     3 symmetry adapted basis functions of B1U symmetry.
 There are     1 symmetry adapted basis functions of B2U symmetry.
 There are     1 symmetry adapted basis functions of B3U symmetry.
    10 basis functions,    14 primitive gaussians,    10 cartesian basis functions
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7124154192 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    10 RedAO= T EigKep=  1.37D-01  NBF=     3     0     1     1     0     3     1     1
 NBsUse=    10 1.00D-06 EigRej= -1.00D+00 NBFU=     3     0     1     1     0     3     1     1
 Initial guess from the checkpoint file:  "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\H2\hs4018_h2_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU)
                 (PIU)
 Keep R1 ints in memory in symmetry-blocked form, NReq=883589.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1.17853935735     A.U. after    4 cycles
            NFock=  4  Conv=0.13D-11     -V/T= 2.0314
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        1           0.000000000    0.000000000    0.000000298
      2        1           0.000000000    0.000000000   -0.000000298
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000000298 RMS     0.000000172

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000000298 RMS     0.000000298
 Search for a local minimum.
 Step number   4 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4
 DE= -6.61D-07 DEPred=-6.25D-07 R= 1.06D+00
 Trust test= 1.06D+00 RLast= 1.87D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1
           R1           0.37909
 ITU=  0  1
     Eigenvalues ---    0.37909
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3
 RFO step:  Lambda=-1.43773882D-13.
 DidBck=F Rises=F RFO-DIIS coefs:    0.99958    0.00042
 Iteration  1 RMS(Cart)=  0.00000056 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.40D-23 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.40368   0.00000   0.00000   0.00000   0.00000   1.40368
         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES
 Predicted change in Energy=-1.167770D-13
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.7428         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.000000    0.371397
      2          1           0        0.000000    0.000000   -0.371397
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 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          1           0        0.000000    0.000000    0.371397
      2          1           0        0.000000    0.000000   -0.371397
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1817.7175802   1817.7175802

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --   -0.43158
 Alpha virt. eigenvalues --    0.10097   0.57700   1.03609   1.67471   1.67471
 Alpha virt. eigenvalues --    2.37888   2.61567   2.61567   4.15286
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                       (SGG)--O  (SGU)--V  (SGG)--V  (SGU)--V  (PIU)--V
     Eigenvalues --    -0.43158   0.10097   0.57700   1.03609   1.67471
   1 1   H  1S          0.32475   0.17234   0.74182  -0.90218   0.00000
   2        2S          0.27049   1.63357  -0.67787   1.48128   0.00000
   3        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        3PY         0.00000   0.00000   0.00000   0.00000   0.61122
   5        3PZ        -0.01536   0.01056  -0.04073  -0.24977   0.00000
   6 2   H  1S          0.32475  -0.17234   0.74182   0.90218   0.00000
   7        2S          0.27049  -1.63357  -0.67787  -1.48128   0.00000
   8        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000   0.61122
  10        3PZ         0.01536   0.01056   0.04073  -0.24977   0.00000
                           6         7         8         9        10
                       (PIU)--V  (SGG)--V  (PIG)--V  (PIG)--V  (SGU)--V
     Eigenvalues --     1.67471   2.37888   2.61567   2.61567   4.15286
   1 1   H  1S          0.00000   0.38957   0.00000   0.00000  -1.41476
   2        2S          0.00000  -0.19261   0.00000   0.00000  -0.18976
   3        3PX         0.61122   0.00000   0.86930   0.00000   0.00000
   4        3PY         0.00000   0.00000   0.00000   0.86930   0.00000
   5        3PZ         0.00000   0.64659   0.00000   0.00000   1.57584
   6 2   H  1S          0.00000   0.38957   0.00000   0.00000   1.41476
   7        2S          0.00000  -0.19261   0.00000   0.00000   0.18976
   8        3PX         0.61122   0.00000  -0.86930   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000  -0.86930   0.00000
  10        3PZ         0.00000  -0.64659   0.00000   0.00000   1.57584
     Density Matrix:
                           1         2         3         4         5
   1 1   H  1S          0.21092
   2        2S          0.17568   0.14632
   3        3PX         0.00000   0.00000   0.00000
   4        3PY         0.00000   0.00000   0.00000   0.00000
   5        3PZ        -0.00998  -0.00831   0.00000   0.00000   0.00047
   6 2   H  1S          0.21092   0.17568   0.00000   0.00000  -0.00998
   7        2S          0.17568   0.14632   0.00000   0.00000  -0.00831
   8        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        3PZ         0.00998   0.00831   0.00000   0.00000  -0.00047
                           6         7         8         9        10
   6 2   H  1S          0.21092
   7        2S          0.17568   0.14632
   8        3PX         0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000
  10        3PZ         0.00998   0.00831   0.00000   0.00000   0.00047
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   H  1S          0.21092
   2        2S          0.11565   0.14632
   3        3PX         0.00000   0.00000   0.00000
   4        3PY         0.00000   0.00000   0.00000   0.00000
   5        3PZ         0.00000   0.00000   0.00000   0.00000   0.00047
   6 2   H  1S          0.09551   0.08926   0.00000   0.00000   0.00468
   7        2S          0.08926   0.12483   0.00000   0.00000   0.00129
   8        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        3PZ         0.00468   0.00129   0.00000   0.00000   0.00019
                           6         7         8         9        10
   6 2   H  1S          0.21092
   7        2S          0.11565   0.14632
   8        3PX         0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000
  10        3PZ         0.00000   0.00000   0.00000   0.00000   0.00047
     Gross orbital populations:
                           1
   1 1   H  1S          0.51601
   2        2S          0.47735
   3        3PX         0.00000
   4        3PY         0.00000
   5        3PZ         0.00663
   6 2   H  1S          0.51601
   7        2S          0.47735
   8        3PX         0.00000
   9        3PY         0.00000
  10        3PZ         0.00663
          Condensed to atoms (all electrons):
               1          2
     1  H    0.589017   0.410983
     2  H    0.410983   0.589017
 Mulliken charges:
               1
     1  H    0.000000
     2  H    0.000000
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
 Electronic spatial extent (au):  <R**2>=              5.1232
 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=             -2.0291   YY=             -2.0291   ZZ=             -1.5076
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.1738   YY=             -0.1738   ZZ=              0.3477
   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=             -1.8759 YYYY=             -1.8759 ZZZZ=             -2.7679 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -0.6253 XXZZ=             -0.7888 YYZZ=             -0.7888
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 7.124154191984D-01 E-N=-3.645450890932D+00  KE= 1.142713151721D+00
 Symmetry AG   KE= 1.142713151721D+00
 Symmetry B1G  KE= 0.000000000000D+00
 Symmetry B2G  KE= 2.251259463956D-34
 Symmetry B3G  KE= 2.251259463956D-34
 Symmetry AU   KE= 0.000000000000D+00
 Symmetry B1U  KE= 2.268335162315D-32
 Symmetry B2U  KE= 6.480159073966D-35
 Symmetry B3U  KE= 6.480159073966D-35
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         (SGG)--O         -0.431577          0.571357
   2         (SGU)--V          0.100966          0.493361
   3         (SGG)--V          0.577004          1.407577
   4         (SGU)--V          1.036093          2.257788
   5         (PIU)--V          1.674709          2.448639
   6         (PIU)--V          1.674709          2.448639
   7         (SGG)--V          2.378876          3.275103
   8         (PIG)--V          2.615665          3.359581
   9         (PIG)--V          2.615665          3.359581
  10         (SGU)--V          4.152863          5.416551
 Total kinetic energy from orbitals= 1.142713151721D+00
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: H2 Optimisation                                                 

 Storage needed:       370 in NPA,       439 in NBO ( 805306340 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    H    1  S      Val( 1S)     0.99944      -0.03361
     2    H    1  S      Ryd( 2S)     0.00000       0.71748
     3    H    1  px     Ryd( 2p)     0.00000       2.14519
     4    H    1  py     Ryd( 2p)     0.00000       2.14519
     5    H    1  pz     Ryd( 2p)     0.00056       3.22324

     6    H    2  S      Val( 1S)     0.99944      -0.03361
     7    H    2  S      Ryd( 2S)     0.00000       0.71748
     8    H    2  px     Ryd( 2p)     0.00000       2.14519
     9    H    2  py     Ryd( 2p)     0.00000       2.14519
    10    H    2  pz     Ryd( 2p)     0.00056       3.22324


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      H    1    0.00000      0.00000     0.99944    0.00056     1.00000
      H    2    0.00000      0.00000     0.99944    0.00056     1.00000
 =======================================================================
   * Total *    0.00000      0.00000     1.99888    0.00112     2.00000

                                 Natural Population      
 --------------------------------------------------------
   Valence                    1.99888 ( 99.9438% of   2)
   Natural Minimal Basis      1.99888 ( 99.9438% of   2)
   Natural Rydberg Basis      0.00112 (  0.0562% of   2)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      H    1            1S( 1.00)
      H    2            1S( 1.00)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90     2.00000   0.00000      0   1   0   0     0      0    0.00
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Valence Lewis             2.00000 (100.000% of   2)
  ==================       ============================
   Total Lewis               2.00000 (100.000% of   2)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of   2)
   Rydberg non-Lewis         0.00000 (  0.000% of   2)
  ==================       ============================
   Total non-Lewis           0.00000 (  0.000% of   2)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (2.00000) BD ( 1) H   1 - H   2  
                ( 50.00%)   0.7071* H   1 s( 99.94%)p 0.00(  0.06%)
                                            0.9997  0.0000  0.0000  0.0000 -0.0237
                ( 50.00%)   0.7071* H   2 s( 99.94%)p 0.00(  0.06%)
                                            0.9997  0.0000  0.0000  0.0000  0.0237
     2. (0.00000) RY*( 1) H   1           s(100.00%)
     3. (0.00000) RY*( 2) H   1           s(  0.00%)p 1.00(100.00%)
     4. (0.00000) RY*( 3) H   1           s(  0.00%)p 1.00(100.00%)
     5. (0.00000) RY*( 4) H   1           s(  0.06%)p99.99( 99.94%)
     6. (0.00000) RY*( 1) H   2           s(100.00%)
     7. (0.00000) RY*( 2) H   2           s(  0.00%)p 1.00(100.00%)
     8. (0.00000) RY*( 3) H   2           s(  0.00%)p 1.00(100.00%)
     9. (0.00000) RY*( 4) H   2           s(  0.06%)p99.99( 99.94%)
    10. (0.00000) BD*( 1) H   1 - H   2  
                ( 50.00%)   0.7071* H   1 s( 99.94%)p 0.00(  0.06%)
                ( 50.00%)  -0.7071* H   2 s( 99.94%)p 0.00(  0.06%)


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

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

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
    None exceeding thresholds


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

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

 within unit  1
       None above threshold


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (H2)
     1. BD (   1) H   1 - H   2          2.00000    -0.43158   
     2. RY*(   1) H   1                  0.00000     0.71748   
     3. RY*(   2) H   1                  0.00000     2.14519   
     4. RY*(   3) H   1                  0.00000     2.14519   
     5. RY*(   4) H   1                  0.00000     3.21667   
     6. RY*(   1) H   2                  0.00000     0.71748   
     7. RY*(   2) H   2                  0.00000     2.14519   
     8. RY*(   3) H   2                  0.00000     2.14519   
     9. RY*(   4) H   2                  0.00000     3.21667   
    10. BD*(   1) H   1 - H   2          0.00000     0.37750   
       -------------------------------
              Total Lewis    2.00000  (100.0000%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.00000  (  0.0000%)
       -------------------------------
            Total unit  1    2.00000  (100.0000%)
           Charge unit  1    0.00000
 1|1| IMPERIAL COLLEGE-SKCH-135-029|FOpt|RB3LYP|6-31G(d,p)|H2|HS4018|14
 -Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr
 id=ultrafine pop=(full,nbo)||H2 Optimisation||0,1|H,0.,0.,0.3713965155
 |H,0.,0.,-0.3713965155||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1.178
 5394|RMSD=1.288e-012|RMSF=1.718e-007|Dipole=0.,0.,0.|Quadrupole=-0.129
 2348,-0.1292348,0.2584696,0.,0.,0.|PG=D*H [C*(H1.H1)]||@


 ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?":

 ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS
 LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS
 AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN.

                               -- BERTRAND RUSSELL
 Job cpu time:       0 days  0 hours  0 minutes 57.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 14 12:05:20 2019.
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq
 ----------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=3,18=1,28=1,40=1/1,7;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\H2\hs4018_h2_opt.chk"
 ---------------
 H2 Optimisation
 ---------------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 H,0,0.,0.,0.3713965155
 H,0,0.,0.,-0.3713965155
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.7428         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.000000    0.000000    0.371397
      2          1           0        0.000000    0.000000   -0.371397
 ---------------------------------------------------------------------
 Stoichiometry    H2
 Framework group  D*H[C*(H.H)]
 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          1           0        0.000000    0.000000    0.371397
      2          1           0        0.000000    0.000000   -0.371397
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1817.7175802   1817.7175802
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are     3 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     0 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     1 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     1 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     0 symmetry adapted cartesian basis functions of AU  symmetry.
 There are     3 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     1 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     1 symmetry adapted cartesian basis functions of B3U symmetry.
 There are     3 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     1 symmetry adapted basis functions of B2G symmetry.
 There are     1 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     3 symmetry adapted basis functions of B1U symmetry.
 There are     1 symmetry adapted basis functions of B2U symmetry.
 There are     1 symmetry adapted basis functions of B3U symmetry.
    10 basis functions,    14 primitive gaussians,    10 cartesian basis functions
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7124154192 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    10 RedAO= T EigKep=  1.37D-01  NBF=     3     0     1     1     0     3     1     1
 NBsUse=    10 1.00D-06 EigRej= -1.00D+00 NBFU=     3     0     1     1     0     3     1     1
 Initial guess from the checkpoint file:  "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\H2\hs4018_h2_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU)
 Keep R1 ints in memory in symmetry-blocked form, NReq=883589.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Skip diagonalization as Alpha Fock matrix is already diagonal.
 SCF Done:  E(RB3LYP) =  -1.17853935735     A.U. after    1 cycles
            NFock=  1  Conv=0.00D+00     -V/T= 2.0314
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    10
 NBasis=    10 NAE=     1 NBE=     1 NFC=     0 NFV=     0
 NROrb=     10 NOA=     1 NOB=     1 NVA=     9 NVB=     9
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     3 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=11
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Keep R1 ints in memory in symmetry-blocked form, NReq=860931.
          There are     6 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     6.
      6 vectors produced by pass  0 Test12= 1.50D-16 1.67D-08 XBig12= 3.62D+00 1.90D+00.
 AX will form     6 AO Fock derivatives at one time.
      2 vectors produced by pass  1 Test12= 1.50D-16 1.67D-08 XBig12= 4.65D-02 2.14D-01.
      1 vectors produced by pass  2 Test12= 1.50D-16 1.67D-08 XBig12= 1.15D-06 1.07D-03.
 InvSVY:  IOpt=1 It=  1 EMax= 3.18D-17
 Solved reduced A of dimension     9 with     6 vectors.
 Isotropic polarizability for W=    0.000000        2.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --   -0.43158
 Alpha virt. eigenvalues --    0.10097   0.57700   1.03609   1.67471   1.67471
 Alpha virt. eigenvalues --    2.37888   2.61567   2.61567   4.15286
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                       (SGG)--O  (SGU)--V  (SGG)--V  (SGU)--V  (PIU)--V
     Eigenvalues --    -0.43158   0.10097   0.57700   1.03609   1.67471
   1 1   H  1S          0.32475   0.17234   0.74182  -0.90218   0.00000
   2        2S          0.27049   1.63357  -0.67787   1.48128   0.00000
   3        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        3PY         0.00000   0.00000   0.00000   0.00000   0.61122
   5        3PZ        -0.01536   0.01056  -0.04073  -0.24977   0.00000
   6 2   H  1S          0.32475  -0.17234   0.74182   0.90218   0.00000
   7        2S          0.27049  -1.63357  -0.67787  -1.48128   0.00000
   8        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000   0.61122
  10        3PZ         0.01536   0.01056   0.04073  -0.24977   0.00000
                           6         7         8         9        10
                       (PIU)--V  (SGG)--V  (PIG)--V  (PIG)--V  (SGU)--V
     Eigenvalues --     1.67471   2.37888   2.61567   2.61567   4.15286
   1 1   H  1S          0.00000   0.38957   0.00000   0.00000  -1.41476
   2        2S          0.00000  -0.19261   0.00000   0.00000  -0.18976
   3        3PX         0.61122   0.00000   0.86930   0.00000   0.00000
   4        3PY         0.00000   0.00000   0.00000   0.86930   0.00000
   5        3PZ         0.00000   0.64659   0.00000   0.00000   1.57584
   6 2   H  1S          0.00000   0.38957   0.00000   0.00000   1.41476
   7        2S          0.00000  -0.19261   0.00000   0.00000   0.18976
   8        3PX         0.61122   0.00000  -0.86930   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000  -0.86930   0.00000
  10        3PZ         0.00000  -0.64659   0.00000   0.00000   1.57584
     Density Matrix:
                           1         2         3         4         5
   1 1   H  1S          0.21092
   2        2S          0.17568   0.14632
   3        3PX         0.00000   0.00000   0.00000
   4        3PY         0.00000   0.00000   0.00000   0.00000
   5        3PZ        -0.00998  -0.00831   0.00000   0.00000   0.00047
   6 2   H  1S          0.21092   0.17568   0.00000   0.00000  -0.00998
   7        2S          0.17568   0.14632   0.00000   0.00000  -0.00831
   8        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        3PZ         0.00998   0.00831   0.00000   0.00000  -0.00047
                           6         7         8         9        10
   6 2   H  1S          0.21092
   7        2S          0.17568   0.14632
   8        3PX         0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000
  10        3PZ         0.00998   0.00831   0.00000   0.00000   0.00047
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   H  1S          0.21092
   2        2S          0.11565   0.14632
   3        3PX         0.00000   0.00000   0.00000
   4        3PY         0.00000   0.00000   0.00000   0.00000
   5        3PZ         0.00000   0.00000   0.00000   0.00000   0.00047
   6 2   H  1S          0.09551   0.08926   0.00000   0.00000   0.00468
   7        2S          0.08926   0.12483   0.00000   0.00000   0.00129
   8        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        3PZ         0.00468   0.00129   0.00000   0.00000   0.00019
                           6         7         8         9        10
   6 2   H  1S          0.21092
   7        2S          0.11565   0.14632
   8        3PX         0.00000   0.00000   0.00000
   9        3PY         0.00000   0.00000   0.00000   0.00000
  10        3PZ         0.00000   0.00000   0.00000   0.00000   0.00047
     Gross orbital populations:
                           1
   1 1   H  1S          0.51601
   2        2S          0.47735
   3        3PX         0.00000
   4        3PY         0.00000
   5        3PZ         0.00663
   6 2   H  1S          0.51601
   7        2S          0.47735
   8        3PX         0.00000
   9        3PY         0.00000
  10        3PZ         0.00663
          Condensed to atoms (all electrons):
               1          2
     1  H    0.589017   0.410983
     2  H    0.410983   0.589017
 Mulliken charges:
               1
     1  H    0.000000
     2  H    0.000000
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
 APT charges:
               1
     1  H    0.000000
     2  H    0.000000
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
 Electronic spatial extent (au):  <R**2>=              5.1232
 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=             -2.0291   YY=             -2.0291   ZZ=             -1.5076
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.1738   YY=             -0.1738   ZZ=              0.3477
   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=             -1.8759 YYYY=             -1.8759 ZZZZ=             -2.7679 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -0.6253 XXZZ=             -0.7888 YYZZ=             -0.7888
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 7.124154191984D-01 E-N=-3.645450890932D+00  KE= 1.142713151721D+00
 Symmetry AG   KE= 1.142713151721D+00
 Symmetry B1G  KE= 0.000000000000D+00
 Symmetry B2G  KE= 2.251259463956D-34
 Symmetry B3G  KE= 2.251259463956D-34
 Symmetry AU   KE= 0.000000000000D+00
 Symmetry B1U  KE= 2.809387480665D-32
 Symmetry B2U  KE= 6.480159073966D-35
 Symmetry B3U  KE= 6.480159073966D-35
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         (SGG)--O         -0.431577          0.571357
   2         (SGU)--V          0.100966          0.493361
   3         (SGG)--V          0.577004          1.407577
   4         (SGU)--V          1.036093          2.257788
   5         (PIU)--V          1.674709          2.448639
   6         (PIU)--V          1.674709          2.448639
   7         (SGG)--V          2.378876          3.275103
   8         (PIG)--V          2.615665          3.359581
   9         (PIG)--V          2.615665          3.359581
  10         (SGU)--V          4.152863          5.416551
 Total kinetic energy from orbitals= 1.142713151721D+00
  Exact polarizability:   0.582   0.000   0.582   0.000   0.000   6.365
 Approx polarizability:   0.599   0.000   0.599   0.000   0.000   7.764
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: H2 Optimisation                                                 

 Storage needed:       370 in NPA,       439 in NBO ( 805306340 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    H    1  S      Val( 1S)     0.99944      -0.03361
     2    H    1  S      Ryd( 2S)     0.00000       0.71748
     3    H    1  px     Ryd( 2p)     0.00000       2.14519
     4    H    1  py     Ryd( 2p)     0.00000       2.14519
     5    H    1  pz     Ryd( 2p)     0.00056       3.22324

     6    H    2  S      Val( 1S)     0.99944      -0.03361
     7    H    2  S      Ryd( 2S)     0.00000       0.71748
     8    H    2  px     Ryd( 2p)     0.00000       2.14519
     9    H    2  py     Ryd( 2p)     0.00000       2.14519
    10    H    2  pz     Ryd( 2p)     0.00056       3.22324


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      H    1    0.00000      0.00000     0.99944    0.00056     1.00000
      H    2    0.00000      0.00000     0.99944    0.00056     1.00000
 =======================================================================
   * Total *    0.00000      0.00000     1.99888    0.00112     2.00000

                                 Natural Population      
 --------------------------------------------------------
   Valence                    1.99888 ( 99.9438% of   2)
   Natural Minimal Basis      1.99888 ( 99.9438% of   2)
   Natural Rydberg Basis      0.00112 (  0.0562% of   2)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      H    1            1S( 1.00)
      H    2            1S( 1.00)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90     2.00000   0.00000      0   1   0   0     0      0    0.00
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Valence Lewis             2.00000 (100.000% of   2)
  ==================       ============================
   Total Lewis               2.00000 (100.000% of   2)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of   2)
   Rydberg non-Lewis         0.00000 (  0.000% of   2)
  ==================       ============================
   Total non-Lewis           0.00000 (  0.000% of   2)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (2.00000) BD ( 1) H   1 - H   2  
                ( 50.00%)   0.7071* H   1 s( 99.94%)p 0.00(  0.06%)
                                            0.9997  0.0000  0.0000  0.0000 -0.0237
                ( 50.00%)   0.7071* H   2 s( 99.94%)p 0.00(  0.06%)
                                            0.9997  0.0000  0.0000  0.0000  0.0237
     2. (0.00000) RY*( 1) H   1           s(100.00%)
     3. (0.00000) RY*( 2) H   1           s(  0.00%)p 1.00(100.00%)
     4. (0.00000) RY*( 3) H   1           s(  0.00%)p 1.00(100.00%)
     5. (0.00000) RY*( 4) H   1           s(  0.06%)p99.99( 99.94%)
     6. (0.00000) RY*( 1) H   2           s(100.00%)
     7. (0.00000) RY*( 2) H   2           s(  0.00%)p 1.00(100.00%)
     8. (0.00000) RY*( 3) H   2           s(  0.00%)p 1.00(100.00%)
     9. (0.00000) RY*( 4) H   2           s(  0.06%)p99.99( 99.94%)
    10. (0.00000) BD*( 1) H   1 - H   2  
                ( 50.00%)   0.7071* H   1 s( 99.94%)p 0.00(  0.06%)
                ( 50.00%)  -0.7071* H   2 s( 99.94%)p 0.00(  0.06%)


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

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

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
    None exceeding thresholds


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

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

 within unit  1
       None above threshold


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (H2)
     1. BD (   1) H   1 - H   2          2.00000    -0.43158   
     2. RY*(   1) H   1                  0.00000     0.71748   
     3. RY*(   2) H   1                  0.00000     2.14519   
     4. RY*(   3) H   1                  0.00000     2.14519   
     5. RY*(   4) H   1                  0.00000     3.21667   
     6. RY*(   1) H   2                  0.00000     0.71748   
     7. RY*(   2) H   2                  0.00000     2.14519   
     8. RY*(   3) H   2                  0.00000     2.14519   
     9. RY*(   4) H   2                  0.00000     3.21667   
    10. BD*(   1) H   1 - H   2          0.00000     0.37750   
       -------------------------------
              Total Lewis    2.00000  (100.0000%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.00000  (  0.0000%)
       -------------------------------
            Total unit  1    2.00000  (100.0000%)
           Charge unit  1    0.00000
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -3.3313   -3.3313    0.0001    0.0001    0.0001 4465.6824
 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 --   4465.6824
 Red. masses --      1.0078
 Frc consts  --     11.8416
 IR Inten    --      0.0000
  Atom  AN      X      Y      Z
     1   1     0.00   0.00   0.71
     2   1     0.00   0.00  -0.71

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  1 and mass   1.00783
 Atom     2 has atomic number  1 and mass   1.00783
 Molecular mass:     2.01565 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --     0.00000   0.99286   0.99286
           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)     87.23658
 Rotational constant (GHZ):        1817.717580
 Zero-point vibrational energy      26710.7 (Joules/Mol)
                                    6.38401 (Kcal/Mol)
 Vibrational temperatures:   6425.11
          (Kelvin)
 
 Zero-point correction=                           0.010174 (Hartree/Particle)
 Thermal correction to Energy=                    0.012534
 Thermal correction to Enthalpy=                  0.013478
 Thermal correction to Gibbs Free Energy=        -0.001314
 Sum of electronic and zero-point Energies=             -1.168366
 Sum of electronic and thermal Energies=                -1.166005
 Sum of electronic and thermal Enthalpies=              -1.165061
 Sum of electronic and thermal Free Energies=           -1.179853
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    7.865              4.968             31.132
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             28.080
 Rotational               0.592              1.987              3.052
 Vibrational              6.384              0.000              0.000
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.402046D+01          0.604275          1.391395
 Total V=0       0.192214D+06          5.283784         12.166363
 Vib (Bot)       0.209166D-04         -4.679509        -10.774967
 Vib (V=0)       0.100000D+01          0.000000          0.000000
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.112481D+06          5.051078         11.630537
 Rotational      0.170886D+01          0.232706          0.535826
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        1           0.000000000    0.000000000    0.000000298
      2        1           0.000000000    0.000000000   -0.000000298
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000000298 RMS     0.000000172
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000000298 RMS     0.000000298
 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           0.38030
 ITU=  0
     Eigenvalues ---    0.38030
 Angle between quadratic step and forces=  90.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00000055 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.40D-23 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.40368   0.00000   0.00000   0.00000   0.00000   1.40368
         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES
 Predicted change in Energy=-1.164080D-13
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.7428         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1|1| IMPERIAL COLLEGE-SKCH-135-029|Freq|RB3LYP|6-31G(d,p)|H2|HS4018|14
 -Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-
 31G(d,p) Freq||H2 Optimisation||0,1|H,0.,0.,0.3713965155|H,0.,0.,-0.37
 13965155||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1.1785394|RMSD=0.00
 0e+000|RMSF=1.718e-007|ZeroPoint=0.0101736|Thermal=0.012534|Dipole=0.,
 0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
 .|Polar=0.581925,0.,0.581925,0.,0.,6.3650566|PG=D*H [C*(H1.H1)]|NImag=
 0||-0.00000021,0.,-0.00000021,0.,0.,0.38029645,0.00000021,0.,0.,-0.000
 00021,0.,0.00000021,0.,0.,-0.00000021,0.,0.,-0.38029645,0.,0.,0.380296
 45||0.,0.,-0.00000030,0.,0.,0.00000030|||@


 WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT
 ANYTHING.
                                     T. A. EDISON.
 Job cpu time:       0 days  0 hours  0 minutes 26.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 14 12:05:46 2019.