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   License is going to expire in 1071 days  on Friday Septempber 13rd, 2019
   This copy of MOLCAS is licensed to  Carmen Sousa
                                                                                                   
                                              ^^^^^            M O L C A S                         
                                             ^^^^^^^           version 7.8 patchlevel 047           
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                           Copyright, all rights, reserved:                                        
                         Permission is hereby granted to use                                       
                but not to reproduce or distribute any part of this                                
             program. The use is restricted to research purposes only.                             
                            Lund University Sweden, 2010.                                          
                                                                                                   
 For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide.  



   -------------------------------------------------------------------
  |                                                                   
  |   Project         = test050.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test050.input.9463
  |   Save outputs to = /home/g4rosendo/molcas
  |   Molcas          = /aplic/molcas/7.8_intel_10.1_mkl_10.1/
  |                                                                   
  |   Scratch area is empty
  |                                                                   
  |      MOLCAS_ISDEV = PRODUCTION          
  |       MOLCAS_CPUS = 8                   
  |      MOLCAS_COLOR = NO                  
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Fri Oct  7 14:40:24 2016 

++ ---------   Input file   ---------

  &Gateway
    Symmetry
    Y
    Basis set
    C.cc-pvDZ....
    C             -0.8251757553        0.0000000000       -0.4582946221
    End of basis
    Basis set
    O.cc-pvDZ....
    O1            -0.8096090707        0.0000000000        1.7877495465
    O2             1.4623266069        0.0000000000       -1.3627173741
    End of basis
    Basis set
    H.cc-pvDZ....
    H1            -2.4347235375        0.0000000000       -1.7365785417
    H2             1.9008486612        0.0000000000        0.4478448770
    End of basis
    Constraints
    r 
    bond O1 H2
    Value
    r 
      1.3 Angstrom
    End of Constraints
 >>>>> do while <<<<<
  &Seward 
  &SCF 
  &Alaska
  &Slapaf &End
    FindTS
 >>>>>> ENDDO <<<<<

-- ----------------------------------

--- Start Module: gateway at Fri Oct  7 14:40:25 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                 MOLCAS executing module GATEWAY with 2000 MB of memory
                                              at 14:40:25 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Reflection in the xz-plane  
 
 
                    Character Table for Cs 
 
                             E   s(xz)
                    a'       1     1  x, z, xz, Ry
                    a"       1    -1  y, xy, Rz, yz, Rx, I
 
      Basis set label:C.CC-PVDZ......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  6.000000 au
      Associated Actual Charge     6.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       9       3        X                  
         p       4       2        X                  
         d       1       1                 X         
      Basis set label:O.CC-PVDZ......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  8.000000 au
      Associated Actual Charge     8.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       9       3        X                  
         p       4       2        X                  
         d       1       1                 X         
      Basis set label:H.CC-PVDZ......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       4       2        X                  
         p       1       1        X                  
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      C               -0.825176       0.000000      -0.458295             -0.436664       0.000000      -0.242519
        2      O1              -0.809609       0.000000       1.787750             -0.428427       0.000000       0.946036
        3      O2               1.462327       0.000000      -1.362717              0.773830       0.000000      -0.721119
        4      H1              -2.434724       0.000000      -1.736579             -1.288400       0.000000      -0.918958
        5      H2               1.900849       0.000000       0.447845              1.005886       0.000000       0.236989
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 C             2 O1            3 O2            4 H1            5 H2    
    1 C        0.000000
    2 O1       2.246098        0.000000
    3 O2       2.459806        3.884216        0.000000
    4 H1       2.055396        3.880965        3.914942        0.000000
    5 H2       2.872681        3.023562        1.862911        4.854780        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 C             2 O1            3 O2            4 H1            5 H2    
    1 C        0.000000
    2 O1       1.188584        0.000000
    3 O2       1.301673        2.055439        0.000000
    4 H1       1.087669        2.053718        2.071698        0.000000
    5 H2       1.520157        1.600000        0.985810        2.569039        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 O1       1 C        3 O2       111.18
                      2 O1       1 C        4 H1       128.85
                      2 O1       1 C        5 H2        71.22
                      3 O2       1 C        4 H1       119.97
                      3 O2       1 C        5 H2        39.96
                      4 H1       1 C        5 H2       159.93
                      1 C        3 O2       5 H2        82.04
                      1 C        5 H2       3 O2        58.00
 
           ***************************************************************
           *              Valence Dihedral Angles / Degree               *
           ***************************************************************
                    Atom centers                       Phi1     Phi2     Theta 
           2 O1       1 C        3 O2       5 H2        111.18    82.04     0.00
           4 H1       1 C        3 O2       5 H2        119.97    82.04  -180.00
           2 O1       1 C        5 H2       3 O2         71.22    58.00  -180.00
           3 O2       5 H2       1 C        4 H1         58.00   159.93     0.00
 
 
      Rigid rotor info:
         -----------------
 
 
 
                    Total mass (a) :  46.00548
 
                    Center of mass 
                          X          Y          Z   
                       0.00000    0.00000    0.00000
 
                    Reference system based on center of mass
                    Coordinates and Masses of Atoms, in au and a
                          X          Y          Z        Mass
                      -0.82518    0.00000   -0.45829   12.00000
                      -0.80961    0.00000    1.78775   15.99491
                       1.46233    0.00000   -1.36272   15.99491
                      -2.43472    0.00000   -1.73658    1.00782
                       1.90085    0.00000    0.44784    1.00782
 
                    The Moment of Inertia Tensor / au
                                     X          Y        Z     
                    X            0.1578E+06
                    Y            0.0000E+00 0.2717E+06
                    Z            0.8270E+05 0.0000E+00 0.1139E+06
 
                    The Principal Axis and Moment of Inertia (au)
                    Eigenvalues :0.2717E+06 0.2214E+06 0.5029E+05
                                     X'         Y'       Z'    
                    Eigenvectors:
                    X            0.0000E+00 0.7927E+00 -.6096E+00
                    Y            0.1000E+01 0.0000E+00 0.0000E+00
                    Z            0.0000E+00 0.6096E+00 0.7927E+00
 
                    The Rotational Constants
                            (cm-1)            (GHz)
                              0.404           12.108
                              0.496           14.857
                              2.182           65.417
 
 
                    *******************************************
                    *                                         *
                    * R I G I D - R O T O R   A N A L Y S I S *
                    *                                         *
                    *******************************************
 
                    j(Max):  5
 
                    Rotor Type: Linear Rotor            
                    Asymmetry parameter: -0.897
                    Prolate = -1
                    Oblate  =  1
 
 
                    Rotational energies / cm-1
 
                    E(J= 0,kappa= 0) =        0.000
 
                    E(J= 1,kappa=-1) =        0.899
                    E(J= 1,kappa= 0) =        2.586
                    E(J= 1,kappa= 1) =        2.678
 
                    E(J= 2,kappa=-2) =        2.695
                    E(J= 2,kappa=-1) =        4.293
                    E(J= 2,kappa= 0) =        4.568
                    E(J= 2,kappa= 1) =        9.628
                    E(J= 2,kappa= 2) =        9.631
 
                    E(J= 3,kappa=-3) =        5.379
                    E(J= 3,kappa=-2) =        6.852
                    E(J= 3,kappa=-1) =        7.402
                    E(J= 3,kappa= 0) =       12.326
                    E(J= 3,kappa= 1) =       12.344
                    E(J= 3,kappa= 2) =       20.990
                    E(J= 3,kappa= 3) =       20.990
 
                    E(J= 4,kappa=-4) =        8.940
                    E(J= 4,kappa=-3) =       10.259
                    E(J= 4,kappa=-2) =       11.176
                    E(J= 4,kappa=-1) =       15.921
                    E(J= 4,kappa= 0) =       15.975
                    E(J= 4,kappa= 1) =       24.595
                    E(J= 4,kappa= 2) =       24.596
                    E(J= 4,kappa= 3) =       36.715
                    E(J= 4,kappa= 4) =       36.715
 
                    E(J= 5,kappa=-5) =       13.366
                    E(J= 5,kappa=-4) =       14.512
                    E(J= 5,kappa=-3) =       15.885
                    E(J= 5,kappa=-2) =       20.410
                    E(J= 5,kappa=-1) =       20.536
                    E(J= 5,kappa= 0) =       29.104
                    E(J= 5,kappa= 1) =       29.106
                    E(J= 5,kappa= 2) =       41.221
                    E(J= 5,kappa= 3) =       41.221
                    E(J= 5,kappa= 4) =       56.804
                    E(J= 5,kappa= 5) =       56.804
 
 
 
            Nuclear Potential Energy             73.61987122 au
 
--- Stop Module:  gateway at Fri Oct  7 14:40:25 2016 /rc=0 ---
--- Start Module: auto at Fri Oct  7 14:40:25 2016 
--- Start Module: seward at Fri Oct  7 14:40:26 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:40:26 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Two-Electron Repulsion integrals
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
                    Unitary symmetry adaptation
 
 
 
            Nuclear Potential Energy             73.61987122 au
 
 
      Basis set specifications :
      Symmetry species         a'   a" 
      Basis functions           38   14
 
--- Stop Module:  seward at Fri Oct  7 14:40:27 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:40:28 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:40:28 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                                                              
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:40:26 2016        
 
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   C         -0.43666   0.00000  -0.24252
       2   O1        -0.42843   0.00000   0.94604
       3   O2         0.77383   0.00000  -0.72112
       4   H1        -1.28840   0.00000  -0.91896
       5   H2         1.00589   0.00000   0.23699
      --------------------------------------------
      Nuclear repulsion energy =   73.619871
 
 
      Orbital specifications :
      Symmetry species               1   2
                                    a'  a"
      Frozen orbitals                0   0
      Occupied orbitals             10   2
      Secondary orbitals            28  12
      Deleted orbitals               0   0
      Total number of orbitals      38  14
      Number of basis functions     38  14
 
      Molecular charge                           0.000
 
      SCF Algorithm: Conventional
      Minimized density differences are used
      Number of density matrices in core              400
      Maximum number of NDDO SCF iterations           400
      Maximum number of HF  SCF iterations            400
      Threshold for SCF energy change            0.10E-08
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-04
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.15E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: SCFORB
 
      Input vectors read from INPORB
      Orbital file label: *Guess orbitals                         
 
 
Convergence information
                                   SCF        iterations: Energy and convergence statistics
 
Iter     Tot. SCF       One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
   1   -188.05436712   -402.26576547    140.59152712  0.00E+00   0.36E+00*  0.18E+00*   0.68E+01   0.92E+02   NoneDa    1.
   2   -188.57686743   -404.65754271    142.46080406 -0.52E+00*  0.35E+00*  0.16E+00*   0.49E+01   0.21E+01   Damp      1.
   3   -188.68019898   -405.21575846    142.91568826 -0.10E+00*  0.11E+00*  0.67E-01*   0.16E+01   0.34E+01   Damp      1.
   4   -188.73508488   -404.37408208    142.01912597 -0.55E-01*  0.89E-01*  0.67E-01*   0.42E+00   0.15E+01   QNRc2D    0.
   5   -188.74522258   -404.69950187    142.33440807 -0.10E-01*  0.77E-02*  0.39E-02*   0.90E-01   0.79E-01   QNRc2D    1.
   6   -188.74534612   -404.73624233    142.37102499 -0.12E-03*  0.40E-02*  0.12E-02*   0.36E-01   0.14E+00   QNRc2D    0.
   7   -188.74537962   -404.72359038    142.35833954 -0.34E-04*  0.69E-03*  0.35E-03*   0.15E-01   0.53E-01   QNRc2D    0.
   8   -188.74538090   -404.72396458    142.35871245 -0.13E-05*  0.32E-03*  0.82E-04    0.36E-02   0.17E-02   QNRc2D    0.
   9   -188.74538106   -404.72420359    142.35895131 -0.16E-06*  0.32E-04*  0.86E-05    0.94E-03   0.17E-02   QNRc2D    0.
  10   -188.74538107   -404.72409628    142.35884399 -0.21E-08*  0.81E-05   0.17E-05    0.15E-03   0.12E-03   QNRc2D    0.
  11   -188.74538107   -404.72411358    142.35886129 -0.13E-09   0.22E-05   0.74E-06    0.29E-04   0.11E-04   QNRc2D    0.
 
       Convergence after 11 Macro Iterations and  1 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                               -188.7453810660
      One-electron energy                            -404.7241135818
      Two-electron energy                             142.3588612919
      Nuclear repulsion energy                         73.6198712240
      Kinetic energy (interpolated)                   188.9277922085
      Virial theorem                                    0.9990344928
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000007407
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: SCF orbitals                                                                    
 

      Molecular orbitals for symmetry species 1: a' 
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -20.6091  -20.5616  -11.4005   -1.5298   -1.3638   -0.8818   -0.7499   -0.6849   -0.6139   -0.4747
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
        1 C     1s      0.0002   -0.0002   -1.0011    0.0125   -0.0055    0.0011   -0.0142   -0.0036    0.0051   -0.0036
        2 C     2s      0.0006   -0.0005   -0.0069   -0.4723    0.1317   -0.6184   -0.3023   -0.1294    0.0179    0.0174
        3 C     *s      0.0019   -0.0020    0.0032    0.2072   -0.0507    0.1656    0.1539    0.0653   -0.0360   -0.0064
        4 C     2px     0.0002   -0.0001   -0.0013   -0.1651   -0.1598    0.1735   -0.3256    0.4356    0.2112   -0.1379
        5 C     *px     0.0014   -0.0006   -0.0011    0.0772    0.0589   -0.0479    0.1279   -0.1196   -0.0164    0.0648
        6 C     2pz    -0.0001    0.0002   -0.0003   -0.1175    0.3190    0.2677   -0.1611   -0.3156    0.4301   -0.0166
        7 C     *pz    -0.0001   -0.0018   -0.0013    0.0527   -0.1289   -0.0720    0.0698    0.1574   -0.1789   -0.0654
        8 C     *d0     0.0003    0.0007   -0.0006   -0.0119    0.0456   -0.0027    0.0099   -0.0130    0.0342    0.0206
        9 C     *d1+    0.0004    0.0001   -0.0004    0.0149    0.0200    0.0156   -0.0228   -0.0219   -0.0355    0.0721
       10 C     *d2+   -0.0001   -0.0002   -0.0011   -0.0141   -0.0202   -0.0055   -0.0166    0.0163   -0.0119   -0.0146
       11 O1    1s     -0.0007   -1.0008    0.0002    0.0066   -0.0128   -0.0006   -0.0016    0.0001   -0.0008   -0.0066
       12 O1    2s     -0.0001   -0.0039   -0.0011   -0.4677    0.6463    0.2046    0.2970    0.2588   -0.0953   -0.0310
       13 O1    *s     -0.0006    0.0054    0.0025    0.0579   -0.0442    0.0220    0.0693    0.0819   -0.0651    0.0523
       14 O1    2px     0.0000   -0.0001    0.0001   -0.0356   -0.0189    0.1424   -0.2719    0.2087   -0.0648    0.8192
       15 O1    *px    -0.0005    0.0002    0.0003    0.0051    0.0093   -0.0142    0.0069   -0.0011   -0.0102    0.0518
       16 O1    2pz     0.0002    0.0027    0.0007    0.1486   -0.1424    0.1346    0.3485    0.4288   -0.4830   -0.0968
       17 O1    *pz     0.0000   -0.0029   -0.0014   -0.0432    0.0411   -0.0060   -0.0237   -0.0199    0.0279   -0.0159
       18 O1    *d0     0.0000   -0.0002   -0.0003   -0.0118    0.0119   -0.0069   -0.0118   -0.0167    0.0203    0.0011
       19 O1    *d1+    0.0001    0.0001   -0.0002    0.0034    0.0019   -0.0057    0.0104   -0.0113   -0.0034   -0.0175
       20 O1    *d2+    0.0001   -0.0001    0.0001    0.0000    0.0016    0.0026   -0.0003    0.0005   -0.0028    0.0036
       21 O2    1s      1.0007   -0.0007   -0.0002    0.0070    0.0058    0.0018   -0.0001    0.0015   -0.0006    0.0035
       22 O2    2s      0.0036    0.0000   -0.0014   -0.5923   -0.5853    0.1353    0.3441   -0.0665    0.1714   -0.0064
       23 O2    *s     -0.0047    0.0008    0.0029    0.0750    0.0524   -0.0144    0.0923   -0.0353    0.0834   -0.0211
       24 O2    2px    -0.0014   -0.0002    0.0003    0.1048    0.0497    0.3300    0.2977   -0.5379   -0.1138    0.2437
       25 O2    *px     0.0020    0.0000   -0.0011   -0.0211   -0.0144   -0.0338   -0.0184    0.0291    0.0271   -0.0006
       26 O2    2pz     0.0021    0.0001   -0.0002   -0.1173   -0.0521    0.1882   -0.4676   -0.1492   -0.5005   -0.3606
       27 O2    *pz    -0.0018    0.0005    0.0011    0.0440    0.0287   -0.0455    0.0249    0.0079    0.0269   -0.0076
       28 O2    *d0     0.0001    0.0000    0.0001   -0.0007   -0.0004    0.0141   -0.0076   -0.0142   -0.0132   -0.0058
       29 O2    *d1+    0.0000   -0.0001   -0.0001    0.0082    0.0008    0.0068    0.0151   -0.0117   -0.0034    0.0123
       30 O2    *d2+   -0.0001    0.0000    0.0002   -0.0073   -0.0036   -0.0107   -0.0071    0.0124   -0.0003   -0.0026
       31 H1    1s     -0.0005    0.0000    0.0008   -0.0605    0.0072   -0.4906    0.1229   -0.2094   -0.4390    0.2392
       32 H1    *s      0.0004   -0.0004   -0.0023    0.0370   -0.0057    0.2066   -0.0249    0.0874    0.1298   -0.0448
       33 H1    *px    -0.0003   -0.0002    0.0004   -0.0086   -0.0043   -0.0261    0.0057   -0.0031   -0.0165   -0.0028
       34 H1    *pz     0.0001    0.0003    0.0003   -0.0065    0.0064   -0.0189    0.0065   -0.0132   -0.0028    0.0056
       35 H2    1s      0.0003   -0.0006   -0.0005   -0.2241   -0.1608    0.3269   -0.2057   -0.2851   -0.4304   -0.0699
       36 H2    *s     -0.0002    0.0004    0.0004    0.1157    0.0823   -0.1256    0.1341    0.0997    0.1245    0.1136
       37 H2    *px     0.0002    0.0002   -0.0004    0.0145    0.0035   -0.0070    0.0220   -0.0056    0.0066    0.0015
       38 H2    *pz     0.0005   -0.0001    0.0000    0.0267    0.0256   -0.0245    0.0066    0.0296    0.0276    0.0240
 
          Orbital       11        12        13        14
          Energy        0.1918    0.2382    0.3763    0.4475
          Occ. No.      0.0000    0.0000    0.0000    0.0000
 
        1 C     1s     -0.0283    0.0183    0.0006   -0.1401
        2 C     2s      0.2183   -0.0860   -0.0300   -0.1926
        3 C     *s      1.0727   -0.9549    0.1271    2.8444
        4 C     2px    -0.2491    0.1330   -0.1750    0.1724
        5 C     *px    -0.8350   -0.0156   -0.9922    1.7526
        6 C     2pz    -0.2299    0.0799    0.1630   -0.0270
        7 C     *pz    -0.5743    0.0669    1.5094    1.1969
        8 C     *d0    -0.0006   -0.0014    0.0212    0.0085
        9 C     *d1+    0.0119   -0.0288    0.0128   -0.0248
       10 C     *d2+   -0.0118   -0.0273   -0.0106   -0.0343
       11 O1    1s     -0.0082    0.0035    0.0510    0.0675
       12 O1    2s     -0.0808   -0.0900   -0.0738   -0.0382
       13 O1    *s      0.1078   -0.1223   -1.1829   -1.5662
       14 O1    2px    -0.0067   -0.1934    0.1968    0.0176
       15 O1    *px     0.0751   -0.1673    0.2214   -0.2406
       16 O1    2pz     0.0459   -0.0899    0.0929    0.1590
       17 O1    *pz     0.0114   -0.0517    0.3213    0.5774
       18 O1    *d0    -0.0022   -0.0032   -0.0208   -0.0193
       19 O1    *d1+    0.0062    0.0033    0.0050   -0.0010
       20 O1    *d2+   -0.0001    0.0022    0.0039   -0.0194
       21 O2    1s      0.0033    0.0205   -0.0412    0.0495
       22 O2    2s     -0.0964   -0.1443    0.0820   -0.0596
       23 O2    *s     -0.1222   -0.5170    0.9591   -1.1953
       24 O2    2px     0.0217   -0.2118   -0.1929    0.3211
       25 O2    *px    -0.0502   -0.2316   -0.4019    0.5975
       26 O2    2pz    -0.0872   -0.2237   -0.1171    0.0273
       27 O2    *pz     0.0044   -0.2379   -0.0377   -0.3249
       28 O2    *d0    -0.0079   -0.0127   -0.0027   -0.0203
       29 O2    *d1+    0.0044    0.0014   -0.0144   -0.0044
       30 O2    *d2+    0.0049    0.0004    0.0060   -0.0197
       31 H1    1s     -0.0955   -0.1938   -0.0471   -0.5478
       32 H1    *s     -2.1657    0.8668    0.0711    1.1381
       33 H1    *px    -0.0128    0.0178   -0.0271    0.0133
       34 H1    *pz    -0.0142    0.0050    0.0300    0.0090
       35 H2    1s      0.0486    0.1654   -0.1072   -0.2877
       36 H2    *s      0.8311    1.5081    0.2083   -0.8309
       37 H2    *px    -0.0014   -0.0087    0.0006    0.0164
       38 H2    *pz     0.0003   -0.0309    0.0155   -0.0617

      Molecular orbitals for symmetry species 2: a" 
 
          Orbital        1         2         3         4
          Energy       -0.6504   -0.4827    0.1695    0.6374
          Occ. No.      2.0000    2.0000    0.0000    0.0000
 
        1 C     2py    -0.4647    0.1991   -0.7025    1.5038
        2 C     *py     0.0618   -0.0182   -0.4436   -1.8646
        3 C     *d2-   -0.0358   -0.0290    0.0156    0.0474
        4 C     *d1-   -0.0232    0.0614    0.0318    0.0215
        5 O1    2py    -0.4269    0.6415    0.4770   -0.0005
        6 O1    *py     0.0091    0.0424    0.2711    0.1089
        7 O1    *d2-   -0.0015    0.0012    0.0039    0.0020
        8 O1    *d1-    0.0212   -0.0221    0.0077   -0.0387
        9 O2    2py    -0.6101   -0.6407    0.3234    0.0423
       10 O2    *py    -0.0014   -0.0624    0.1797    0.1167
       11 O2    *d2-    0.0171    0.0077    0.0138   -0.0275
       12 O2    *d1-   -0.0144   -0.0110    0.0018    0.0126
       13 H1    *py    -0.0107    0.0048   -0.0371    0.0332
       14 H2    *py    -0.0234   -0.0137    0.0175   -0.0011
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             C       O1      O2      H1      H2    
      1s     2.0022  2.0017  2.0015  1.2858  0.9637
      2s     1.4579  1.8051  1.8236  0.0000  0.0000
      2px    1.0601  1.7533  1.3821  0.0000  0.0000
      2pz    1.0738  1.4432  1.5587  0.0000  0.0000
      2py    0.7404  1.4132  1.7193  0.0000  0.0000
      *s    -0.4528 -0.0438 -0.1079 -0.3944 -0.2486
      *px   -0.2384  0.0512 -0.0902  0.0173  0.0190
      *pz   -0.2103 -0.0943 -0.0997  0.0117  0.0591
      *py   -0.0893  0.0412  0.0618  0.0031  0.0180
      *d2+   0.0186  0.0002  0.0043  0.0000  0.0000
      *d1+   0.1094  0.0040  0.0053  0.0000  0.0000
      *d0    0.0498  0.0113  0.0068  0.0000  0.0000
      *d1-   0.0528  0.0071  0.0014  0.0000  0.0000
      *d2-   0.0285  0.0000  0.0024  0.0000  0.0000
      Total  5.6025  8.3934  8.2693  0.9236  0.8112
 
      N-E    0.3975 -0.3934 -0.2693  0.0764  0.1888
 
      Total electronic charge=   24.000000
 
      Total            charge=    0.000000
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=   -0.6568               Y=    0.0000               Z=   -1.3694           Total=    1.5187
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                    XX=  -15.5979              XY=    0.0000              XZ=    4.2484              YY=  -16.4301
                    YZ=    0.0000              ZZ=  -19.5688
      In traceless form (Debye*Ang)
                    XX=    2.4016              XY=    0.0000              XZ=    6.3726              YY=    1.1532
                    YZ=    0.0000              ZZ=   -3.5548
--- Stop Module:  scf at Fri Oct  7 14:40:29 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:40:30 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module ALASKA with 2000 MB of memory
                                              at 14:40:30 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
                     Threshold for contributions to the gradient: .100E-06
 
 
                    ********************************************
                    * Symmetry Adapted Cartesian Displacements *
                    ********************************************
 
 
           Irreducible representation : a' 
           Basis function(s) of irrep: x, z, xz, Ry                                                                    
 
 Basis Label        Type   Center Phase
   1   C            x         1     1
   2   C            z         1     1
   3   O1           x         2     1
   4   O1           z         2     1
   5   O2           x         3     1
   6   O2           z         3     1
   7   H1           x         4     1
   8   H1           z         4     1
   9   H2           x         5     1
  10   H2           z         5     1
 
           Irreducible representation : a" 
           Basis function(s) of irrep: y, xy, Rz, yz, Rx, I                                                            
 
 Basis Label        Type   Center Phase
  11   C            y         1     1
  12   O1           y         2     1
  13   O2           y         3     1
  14   H1           y         4     1
  15   H2           y         5     1
 
                     No automatic utilization of translational and rotational invariance of the energy is employed.
 
 Conventional ERI gradients!
 
 Wavefunction type: RHF-SCF 
 
 A total of 9635872. entities were prescreened and 8287952. were kept.
 
 **************************************************
 *                                                *
 *              Molecular gradients               *
 *                                                *
 **************************************************
 
                Irreducible representation: a' 
 
                C          x                -0.5100815E-04
                C          z                 0.7797040E-05
                O1         x                 0.5633629E-01
                O1         z                -0.2784319E-01
                O2         x                 0.5054712E-04
                O2         z                 0.2102731E-04
                H1         x                -0.5219131E-05
                H1         z                -0.3698420E-05
                H2         x                -0.5633061E-01
                H2         z                 0.2781807E-01
 
--- Stop Module:  alaska at Fri Oct  7 14:40:31 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:40:31 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SLAPAF with 2000 MB of memory
                                              at 14:40:31 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
      Slapaf input parameters:
          ------------------------
 
 
 
 Max iterations:                            2000
 Convergence test a la Schlegel.
 Convergence criterion on gradient/para.<=: 0.3E-03
 Convergence criterion on step/parameter<=: 0.3E-03
 Convergence criterion on energy change <=: 0.1E-05
 Max norm of step:     0.30E+00
 
 -Constrained optimization.
 -The optimization will home in on a transition state if:
  a) Negative curvature is encountered, and
  b) the norm of the gradient is below:    0.2000
  TS-search by RS-I-RFO.
 
 -Optimization for minimum.
  Optimization method: RS-RFO.
 
 -Initial Hessian guessed by Hessian Model Function (HMF).
  HMF augmented with weak interactions.
 
 -Hessian update method: Murtagh-Sargent-Powell
  Max number of points in Hessian update: 20
 
 -Relaxation will be done in nonredundant internal coordinates, based on
  force constant weighted redundant internal coordinates.
 
 
 ******************************************
 * Statistics of the internal coordinates *
 ******************************************
 Translations and Rotations:         0
 Bonds                     :         4
 Angles                    :         4
 Torsions                  :         2
 Out-of-plane angles       :         1
 
 
 
Constraints section
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
Constraints                                                                                        Constraints
Constraints                                 C O N S T R A I N T S                                  Constraints
Constraints                                                                                        Constraints
 
************************************************************************************************************************
R = BOND O1 H2                                                                                                          
VALUE                                                                                                                   
R = 1.3 ANGSTROM                                                                                                        
************************************************************************************************************************
 
 
 *************************************************************
 * Values of the primitive constraints                       *
 *************************************************************
 R        : Bond Length=  1.600000 / Angstrom  3.023562 / bohr
 
 
 *******************************************
 * Values of the constraints   / au or rad *
 *******************************************
   Label        C         C0
 Cns001      3.023562  2.456644
 
Constraints                                                                                        Constraints
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
 
 
 *************************************
 * Gradient of primitive constraints *
 *************************************
 R           0.062829
 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1   -188.74538107  0.00000000 0.058857 0.035159 dEdx002 -0.143215  nrc007     -188.74740459 RS-RFO  None    0  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.1337E+00  0.1200E-02     No    + 0.2225E-01  0.3000E-03     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.2226E+00  0.1800E-02     No    + 0.3516E-01  0.4500E-03     No    +
 +-----+----------------------------------+----------------------------------+
 
 Convergence not reached yet!
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the new structure
********************************************************************************
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.811767        0.000000       -0.502056
  O1              -0.625132        0.000000        1.736479
  O2               1.488272        0.000000       -1.360969
  H1              -2.453494        0.000000       -1.730020
  H2               1.695788        0.000000        0.534570
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.429569        0.000000       -0.265677
  O1              -0.330806        0.000000        0.918905
  O2               0.787560        0.000000       -0.720194
  H1              -1.298333        0.000000       -0.915487
  H2               0.897372        0.000000        0.282882
 
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 C             2 O1            3 O2            4 H1            5 H2    
    1 C        0.000000
    2 O1       2.246302        0.000000
    3 O2       2.455181        3.749755        0.000000
    4 H1       2.050162        3.919123        3.959005        0.000000
    5 H2       2.713379        2.613667        1.906865        4.727041        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 C             2 O1            3 O2            4 H1            5 H2    
    1 C        0.000000
    2 O1       1.188692        0.000000
    3 O2       1.299226        1.984285        0.000000
    4 H1       1.084899        2.073911        2.095015        0.000000
    5 H2       1.435858        1.383093        1.009069        2.501442        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 O1       1 C        3 O2       105.71
                      2 O1       1 C        4 H1       131.56
                      2 O1       1 C        5 H2        62.77
                      3 O2       1 C        4 H1       122.73
                      3 O2       1 C        5 H2        42.94
                      4 H1       1 C        5 H2       165.66
                      1 C        2 O1       5 H2        67.39
                      1 C        3 O2       5 H2        75.77
                      1 C        5 H2       2 O1        49.84
                      1 C        5 H2       3 O2        61.29
                      2 O1       5 H2       3 O2       111.13
 
           ***************************************************************
           *              Valence Dihedral Angles / Degree               *
           ***************************************************************
                    Atom centers                       Phi1     Phi2     Theta 
           3 O2       1 C        2 O1       5 H2        105.71    67.39     0.00
           4 H1       1 C        2 O1       5 H2        131.56    67.39  -180.00
           2 O1       1 C        3 O2       5 H2        105.71    75.77     0.00
           4 H1       1 C        3 O2       5 H2        122.73    75.77  -180.00
           2 O1       1 C        5 H2       3 O2         62.77    61.29  -180.00
           1 C        2 O1       5 H2       3 O2         67.39   111.13     0.00
           1 C        3 O2       5 H2       2 O1         75.77   111.13     0.00
           2 O1       5 H2       1 C        3 O2         49.84    42.94  -180.00
           2 O1       5 H2       1 C        4 H1         49.84   165.66  -180.00
           3 O2       5 H2       1 C        4 H1         61.29   165.66     0.00
 
                **************************************************
                * Radius of hypersphere / au*amu**(1/2)/amu(1/2) *
                **************************************************
                                     0.1209
 
--- Stop Module:  slapaf at Fri Oct  7 14:40:31 2016 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Fri Oct  7 14:40:32 2016 /rc= _CONTINUE_LOOP_ ---
--- Module auto spent 7 seconds 
--- Start Module: auto at Fri Oct  7 14:40:32 2016 
*** 
--- Start Module: seward at Fri Oct  7 14:40:32 2016 
--- Stop Module:  seward at Fri Oct  7 14:40:33 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:40:34 2016 
--- Stop Module:  scf at Fri Oct  7 14:40:35 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:40:36 2016 
--- Stop Module:  alaska at Fri Oct  7 14:40:37 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:40:37 2016 
 
 
Constraints section
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
Constraints                                                                                        Constraints
Constraints                                 C O N S T R A I N T S                                  Constraints
Constraints                                                                                        Constraints
 
************************************************************************************************************************
R = BOND O1 H2                                                                                                          
VALUE                                                                                                                   
R = 1.3 ANGSTROM                                                                                                        
************************************************************************************************************************
 
 
 *************************************************************
 * Values of the primitive constraints                       *
 *************************************************************
 R        : Bond Length=  1.383093 / Angstrom  2.613667 / bohr
 
 
 *******************************************
 * Values of the constraints   / au or rad *
 *******************************************
   Label        C         C0
 Cns001      2.613667  2.456644
 
Constraints                                                                                        Constraints
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
 
 
 *************************************
 * Gradient of primitive constraints *
 *************************************
 R           0.092801
 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1   -188.74538107  0.00000000 0.058857 0.035159 dEdx002 -0.143215  nrc007     -188.74740459 RS-RFO  None    0  
  2   -188.71396282  0.03141825 0.065390 0.058165 dEdx003  0.082382  nrc003     -188.71673307 RS-RFO  MSP     0  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.6170E-01  0.1200E-02     No    + 0.2471E-01  0.3000E-03     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.1122E+00  0.1800E-02     No    + 0.5817E-01  0.4500E-03     No    +
 +-----+----------------------------------+----------------------------------+
 
 Convergence not reached yet!
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the new structure
********************************************************************************
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.782064        0.000000       -0.525912
  O1              -0.568999        0.000000        1.739841
  O2               1.502111        0.000000       -1.398919
  H1              -2.450257        0.000000       -1.716336
  H2               1.592876        0.000000        0.579329
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.413850        0.000000       -0.278301
  O1              -0.301101        0.000000        0.920684
  O2               0.794883        0.000000       -0.740276
  H1              -1.296620        0.000000       -0.908246
  H2               0.842914        0.000000        0.306568
 
--- Stop Module:  slapaf at Fri Oct  7 14:40:38 2016 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Fri Oct  7 14:40:38 2016 /rc= _CONTINUE_LOOP_ ---
--- Module auto spent 6 seconds 
--- Start Module: auto at Fri Oct  7 14:40:38 2016 
*** 
--- Start Module: seward at Fri Oct  7 14:40:39 2016 
--- Stop Module:  seward at Fri Oct  7 14:40:39 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:40:40 2016 
--- Stop Module:  scf at Fri Oct  7 14:40:41 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:40:42 2016 
--- Stop Module:  alaska at Fri Oct  7 14:40:43 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:40:43 2016 
 
 
Constraints section
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
Constraints                                                                                        Constraints
Constraints                                 C O N S T R A I N T S                                  Constraints
Constraints                                                                                        Constraints
 
************************************************************************************************************************
R = BOND O1 H2                                                                                                          
VALUE                                                                                                                   
R = 1.3 ANGSTROM                                                                                                        
************************************************************************************************************************
 
 
 *************************************************************
 * Values of the primitive constraints                       *
 *************************************************************
 R        : Bond Length=  1.298426 / Angstrom  2.453669 / bohr
 
 
 *******************************************
 * Values of the constraints   / au or rad *
 *******************************************
   Label        C         C0
 Cns001      2.453669  2.456644
 
Constraints                                                                                        Constraints
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints
 
 
 *************************************
 * Gradient of primitive constraints *
 *************************************
 R           0.088226
 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1   -188.74538107  0.00000000 0.058857 0.035159 dEdx002 -0.143215  nrc007     -188.74740459 RS-RFO  None    0  
  2   -188.71396282  0.03141825 0.065390 0.058165 dEdx003  0.082382  nrc003     -188.71673307 RS-RFO  MSP     0  
  3   -188.70197622  0.01198660 0.034911 0.022818 dEdx003  0.064913  nrc003     -188.70361899 RS-RFO  MSP     0  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.2985E-01  0.1200E-02     No    + 0.1320E-01  0.3000E-03     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.4433E-01  0.1800E-02     No    + 0.2282E-01  0.4500E-03     No    +
 +-----+----------------------------------+----------------------------------+
 
 Convergence not reached yet!
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the new structure
********************************************************************************
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.763921        0.000000       -0.545525
  O1              -0.581484        0.000000        1.742812
  O2               1.489221        0.000000       -1.435202
  H1              -2.455052        0.000000       -1.706075
  H2               1.604904        0.000000        0.621994
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.404250        0.000000       -0.288679
  O1              -0.307708        0.000000        0.922256
  O2               0.788062        0.000000       -0.759476
  H1              -1.299158        0.000000       -0.902816
  H2               0.849278        0.000000        0.329145
 
--- Stop Module:  slapaf at Fri Oct  7 14:40:43 2016 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Fri Oct  7 14:40:44 2016 /rc= _CONTINUE_LOOP_ ---
--- Module auto spent 6 seconds 
--- Start Module: auto at Fri Oct  7 14:40:44 2016 
*** 
--- Start Module: seward at Fri Oct  7 14:40:44 2016 
--- Stop Module:  seward at Fri Oct  7 14:40:45 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:40:45 2016 
--- Stop Module:  scf at Fri Oct  7 14:40:46 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:40:47 2016 
--- Stop Module:  alaska at Fri Oct  7 14:40:48 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:40:49 2016 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1   -188.74538107  0.00000000 0.058857 0.035159 dEdx002 -0.143215  nrc007     -188.74740459 RS-RFO  None    0  
  2   -188.71396282  0.03141825 0.065390 0.058165 dEdx003  0.082382  nrc003     -188.71673307 RS-RFO  MSP     0  
  3   -188.70197622  0.01198660 0.034911 0.022818 dEdx003  0.064913  nrc003     -188.70361899 RS-RFO  MSP     0  
  4   -188.70463318 -0.00265695 0.105104 0.046736 nrc005  -0.192100* nrc004     -188.71402140 RSIRFO  MSP     1  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.9132E-01  0.1200E-02     No    + 0.3973E-01  0.3000E-03     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.1497E+00  0.1800E-02     No    + 0.4674E-01  0.4500E-03     No    +
 +-----+----------------------------------+----------------------------------+
 
 Convergence not reached yet!
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the new structure
********************************************************************************
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.713608        0.000000       -0.616968
  O1              -0.543500        0.000000        1.721844
  O2               1.458873        0.000000       -1.521133
  H1              -2.471802        0.000000       -1.671651
  H2               1.563705        0.000000        0.765912
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.377625        0.000000       -0.326485
  O1              -0.287608        0.000000        0.911161
  O2               0.772002        0.000000       -0.804949
  H1              -1.308022        0.000000       -0.884600
  H2               0.827477        0.000000        0.405303
 
--- Stop Module:  slapaf at Fri Oct  7 14:40:49 2016 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Fri Oct  7 14:40:49 2016 /rc= _CONTINUE_LOOP_ ---
--- Start Module: auto at Fri Oct  7 14:40:50 2016 
*** 
--- Start Module: seward at Fri Oct  7 14:40:50 2016 
--- Stop Module:  seward at Fri Oct  7 14:40:51 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:40:52 2016 
--- Stop Module:  scf at Fri Oct  7 14:40:53 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:40:53 2016 
--- Stop Module:  alaska at Fri Oct  7 14:40:55 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:40:55 2016 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1   -188.74538107  0.00000000 0.058857 0.035159 dEdx002 -0.143215  nrc007     -188.74740459 RS-RFO  None    0  
  2   -188.71396282  0.03141825 0.065390 0.058165 dEdx003  0.082382  nrc003     -188.71673307 RS-RFO  MSP     0  
  3   -188.70197622  0.01198660 0.034911 0.022818 dEdx003  0.064913  nrc003     -188.70361899 RS-RFO  MSP     0  
  4   -188.70463318 -0.00265695 0.105104 0.046736 nrc005  -0.192100* nrc004     -188.71402140 RSIRFO  MSP     1  
  5   -188.70147855  0.00315463 0.049765 0.022443 nrc007   0.100099  nrc007     -188.70381042 RSIRFO  MSP     1  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.4526E-01  0.1200E-02     No    + 0.1881E-01  0.3000E-03     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.8184E-01  0.1800E-02     No    + 0.2244E-01  0.4500E-03     No    +
 +-----+----------------------------------+----------------------------------+
 
 Convergence not reached yet!
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the new structure
********************************************************************************
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.711989        0.000000       -0.631104
  O1              -0.569025        0.000000        1.723449
  O2               1.432069        0.000000       -1.565084
  H1              -2.476896        0.000000       -1.675036
  H2               1.619508        0.000000        0.825779
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.376768        0.000000       -0.333966
  O1              -0.301115        0.000000        0.912010
  O2               0.757818        0.000000       -0.828207
  H1              -1.310717        0.000000       -0.886391
  H2               0.857007        0.000000        0.436984
 
--- Stop Module:  slapaf at Fri Oct  7 14:40:56 2016 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Fri Oct  7 14:40:56 2016 /rc= _CONTINUE_LOOP_ ---
--- Module auto spent 6 seconds 
--- Start Module: auto at Fri Oct  7 14:40:56 2016 
*** 
--- Start Module: seward at Fri Oct  7 14:40:56 2016 
--- Stop Module:  seward at Fri Oct  7 14:40:57 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:40:58 2016 
--- Stop Module:  scf at Fri Oct  7 14:40:59 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:41:00 2016 
--- Stop Module:  alaska at Fri Oct  7 14:41:01 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:41:01 2016 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1   -188.74538107  0.00000000 0.058857 0.035159 dEdx002 -0.143215  nrc007     -188.74740459 RS-RFO  None    0  
  2   -188.71396282  0.03141825 0.065390 0.058165 dEdx003  0.082382  nrc003     -188.71673307 RS-RFO  MSP     0  
  3   -188.70197622  0.01198660 0.034911 0.022818 dEdx003  0.064913  nrc003     -188.70361899 RS-RFO  MSP     0  
  4   -188.70463318 -0.00265695 0.105104 0.046736 nrc005  -0.192100* nrc004     -188.71402140 RSIRFO  MSP     1  
  5   -188.70147855  0.00315463 0.049765 0.022443 nrc007   0.100099  nrc007     -188.70381042 RSIRFO  MSP     1  
  6   -188.70427472 -0.00279617 0.019969 0.006959 nrc007   0.038049  nrc007     -188.70462297 RSIRFO  MSP     1  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.1985E-01  0.1200E-02     No    + 0.7547E-02  0.3000E-03     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.3454E-01  0.1800E-02     No    + 0.6959E-02  0.4500E-03     No    +
 +-----+----------------------------------+----------------------------------+
 
 Convergence not reached yet!
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the new structure
********************************************************************************
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.722848        0.000000       -0.620500
  O1              -0.588637        0.000000        1.727753
  O2               1.427362        0.000000       -1.569473
  H1              -2.476258        0.000000       -1.685092
  H2               1.654047        0.000000        0.825316
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.382515        0.000000       -0.328355
  O1              -0.311493        0.000000        0.914288
  O2               0.755328        0.000000       -0.830529
  H1              -1.310379        0.000000       -0.891712
  H2               0.875284        0.000000        0.436738
 
--- Stop Module:  slapaf at Fri Oct  7 14:41:02 2016 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Fri Oct  7 14:41:02 2016 /rc= _CONTINUE_LOOP_ ---
--- Module auto spent 6 seconds 
--- Start Module: auto at Fri Oct  7 14:41:02 2016 
*** 
--- Start Module: seward at Fri Oct  7 14:41:03 2016 
--- Stop Module:  seward at Fri Oct  7 14:41:04 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:41:04 2016 
--- Stop Module:  scf at Fri Oct  7 14:41:05 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:41:06 2016 
--- Stop Module:  alaska at Fri Oct  7 14:41:07 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:41:07 2016 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1   -188.74538107  0.00000000 0.058857 0.035159 dEdx002 -0.143215  nrc007     -188.74740459 RS-RFO  None    0  
  2   -188.71396282  0.03141825 0.065390 0.058165 dEdx003  0.082382  nrc003     -188.71673307 RS-RFO  MSP     0  
  3   -188.70197622  0.01198660 0.034911 0.022818 dEdx003  0.064913  nrc003     -188.70361899 RS-RFO  MSP     0  
  4   -188.70463318 -0.00265695 0.105104 0.046736 nrc005  -0.192100* nrc004     -188.71402140 RSIRFO  MSP     1  
  5   -188.70147855  0.00315463 0.049765 0.022443 nrc007   0.100099  nrc007     -188.70381042 RSIRFO  MSP     1  
  6   -188.70427472 -0.00279617 0.019969 0.006959 nrc007   0.038049  nrc007     -188.70462297 RSIRFO  MSP     1  
  7   -188.70452901 -0.00025428 0.004352 0.001830 nrc001   0.009402  nrc005     -188.70454785 RSIRFO  MSP     1  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.4467E-02  0.1200E-02     No    + 0.1645E-02  0.3000E-03     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.7771E-02  0.1800E-02     No    + 0.1830E-02  0.4500E-03     No    +
 +-----+----------------------------------+----------------------------------+
 
 Convergence not reached yet!
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the new structure
********************************************************************************
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.722736        0.000000       -0.620981
  O1              -0.588309        0.000000        1.727009
  O2               1.424626        0.000000       -1.574998
  H1              -2.476300        0.000000       -1.685752
  H2               1.656386        0.000000        0.832727
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.382456        0.000000       -0.328609
  O1              -0.311320        0.000000        0.913894
  O2               0.753880        0.000000       -0.833453
  H1              -1.310402        0.000000       -0.892062
  H2               0.876522        0.000000        0.440660
 
--- Stop Module:  slapaf at Fri Oct  7 14:41:08 2016 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Fri Oct  7 14:41:08 2016 /rc= _CONTINUE_LOOP_ ---
--- Module auto spent 6 seconds 
--- Start Module: auto at Fri Oct  7 14:41:08 2016 
*** 
--- Start Module: seward at Fri Oct  7 14:41:09 2016 
--- Stop Module:  seward at Fri Oct  7 14:41:10 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:41:10 2016 
--- Stop Module:  scf at Fri Oct  7 14:41:11 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:41:12 2016 
--- Stop Module:  alaska at Fri Oct  7 14:41:13 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:41:13 2016 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1   -188.74538107  0.00000000 0.058857 0.035159 dEdx002 -0.143215  nrc007     -188.74740459 RS-RFO  None    0  
  2   -188.71396282  0.03141825 0.065390 0.058165 dEdx003  0.082382  nrc003     -188.71673307 RS-RFO  MSP     0  
  3   -188.70197622  0.01198660 0.034911 0.022818 dEdx003  0.064913  nrc003     -188.70361899 RS-RFO  MSP     0  
  4   -188.70463318 -0.00265695 0.105104 0.046736 nrc005  -0.192100* nrc004     -188.71402140 RSIRFO  MSP     1  
  5   -188.70147855  0.00315463 0.049765 0.022443 nrc007   0.100099  nrc007     -188.70381042 RSIRFO  MSP     1  
  6   -188.70427472 -0.00279617 0.019969 0.006959 nrc007   0.038049  nrc007     -188.70462297 RSIRFO  MSP     1  
  7   -188.70452901 -0.00025428 0.004352 0.001830 nrc001   0.009402  nrc005     -188.70454785 RSIRFO  MSP     1  
  8   -188.70453654 -0.00000753 0.001504 0.000563 nrc001  -0.002415  nrc006     -188.70453774 RSIRFO  MSP     1  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.1120E-02  0.1200E-02     Yes   + 0.5685E-03  0.3000E-03     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.1519E-02  0.1800E-02     Yes   + 0.5631E-03  0.4500E-03     No    +
 +-----+----------------------------------+----------------------------------+
 
 Convergence not reached yet!
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the new structure
********************************************************************************
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.723471        0.000000       -0.619697
  O1              -0.589067        0.000000        1.727255
  O2               1.424270        0.000000       -1.574993
  H1              -2.475823        0.000000       -1.686637
  H2               1.657758        0.000000        0.832075
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.382844        0.000000       -0.327929
  O1              -0.311721        0.000000        0.914024
  O2               0.753691        0.000000       -0.833450
  H1              -1.310149        0.000000       -0.892530
  H2               0.877248        0.000000        0.440315
 
--- Stop Module:  slapaf at Fri Oct  7 14:41:13 2016 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Fri Oct  7 14:41:14 2016 /rc= _CONTINUE_LOOP_ ---
--- Module auto spent 6 seconds 
--- Start Module: auto at Fri Oct  7 14:41:14 2016 
*** 
--- Start Module: seward at Fri Oct  7 14:41:14 2016 
--- Stop Module:  seward at Fri Oct  7 14:41:15 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:41:16 2016 
--- Stop Module:  scf at Fri Oct  7 14:41:17 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:41:18 2016 
--- Stop Module:  alaska at Fri Oct  7 14:41:19 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:41:20 2016 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1   -188.74538107  0.00000000 0.058857 0.035159 dEdx002 -0.143215  nrc007     -188.74740459 RS-RFO  None    0  
  2   -188.71396282  0.03141825 0.065390 0.058165 dEdx003  0.082382  nrc003     -188.71673307 RS-RFO  MSP     0  
  3   -188.70197622  0.01198660 0.034911 0.022818 dEdx003  0.064913  nrc003     -188.70361899 RS-RFO  MSP     0  
  4   -188.70463318 -0.00265695 0.105104 0.046736 nrc005  -0.192100* nrc004     -188.71402140 RSIRFO  MSP     1  
  5   -188.70147855  0.00315463 0.049765 0.022443 nrc007   0.100099  nrc007     -188.70381042 RSIRFO  MSP     1  
  6   -188.70427472 -0.00279617 0.019969 0.006959 nrc007   0.038049  nrc007     -188.70462297 RSIRFO  MSP     1  
  7   -188.70452901 -0.00025428 0.004352 0.001830 nrc001   0.009402  nrc005     -188.70454785 RSIRFO  MSP     1  
  8   -188.70453654 -0.00000753 0.001504 0.000563 nrc001  -0.002415  nrc006     -188.70453774 RSIRFO  MSP     1  
  9   -188.70453694 -0.00000040 0.000304 0.000104 nrc001  -0.000450  nrc005     -188.70453699 RSIRFO  MSP     1  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.2320E-03  0.1200E-02     Yes   + 0.1148E-03  0.3000E-03     Yes   +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.3222E-03  0.1800E-02     Yes   + 0.1037E-03  0.4500E-03     Yes   +
 +-----+----------------------------------+----------------------------------+
 
 Geometry is converged in   9 iterations to a Transition State Structure
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the final structure
********************************************************************************
 
  NOTE: on convergence the final predicted structure will be printed here.
  This is not identical to the structure printed in the head of the output.
 
 *********************************************************
 * Nuclear coordinates of the final structure / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.723527        0.000000       -0.619435
  O1              -0.588938        0.000000        1.727332
  O2               1.424047        0.000000       -1.575112
  H1              -2.475589        0.000000       -1.686858
  H2               1.657674        0.000000        0.832076
 
 
 *********************************************************
 * Nuclear coordinates of the final structure / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.382874        0.000000       -0.327791
  O1              -0.311652        0.000000        0.914065
  O2               0.753573        0.000000       -0.833513
  H1              -1.310025        0.000000       -0.892647
  H2               0.877203        0.000000        0.440316
 
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 C             2 O1            3 O2            4 H1            5 H2    
    1 C        0.000000
    2 O1       2.350623        0.000000
    3 O2       2.350615        3.867589        0.000000
    4 H1       2.051612        3.900788        3.901237        0.000000
    5 H2       2.788728        2.418418        2.418498        4.840340        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 C             2 O1            3 O2            4 H1            5 H2    
    1 C        0.000000
    2 O1       1.243896        0.000000
    3 O2       1.243892        2.046640        0.000000
    4 H1       1.085666        2.064208        2.064446        0.000000
    5 H2       1.475731        1.279772        1.279814        2.561398        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 O1       1 C        3 O2       110.71
                      2 O1       1 C        4 H1       124.63
                      2 O1       1 C        5 H2        55.35
                      3 O2       1 C        4 H1       124.66
                      3 O2       1 C        5 H2        55.35
                      4 H1       1 C        5 H2       179.99
                      1 C        2 O1       5 H2        71.56
                      1 C        3 O2       5 H2        71.55
                      1 C        5 H2       2 O1        53.09
                      1 C        5 H2       3 O2        53.09
                      2 O1       5 H2       3 O2       106.18
 
           ***************************************************************
           *              Valence Dihedral Angles / Degree               *
           ***************************************************************
                    Atom centers                       Phi1     Phi2     Theta 
           3 O2       1 C        2 O1       5 H2        110.71    71.56     0.00
           4 H1       1 C        2 O1       5 H2        124.63    71.56  -180.00
           2 O1       1 C        3 O2       5 H2        110.71    71.55     0.00
           4 H1       1 C        3 O2       5 H2        124.66    71.55  -180.00
           2 O1       1 C        5 H2       3 O2         55.35    53.09  -180.00
           1 C        2 O1       5 H2       3 O2         71.56   106.18     0.00
           1 C        3 O2       5 H2       2 O1         71.55   106.18     0.00
           2 O1       5 H2       1 C        3 O2         53.09    55.35  -180.00
           2 O1       5 H2       1 C        4 H1         53.09   179.99     0.00
           3 O2       5 H2       1 C        4 H1         53.09   179.99  -180.00
 
                **************************************************
                * Radius of hypersphere / au*amu**(1/2)/amu(1/2) *
                **************************************************
                                     0.2202
 
 
 *********************************************************
 * The Cartesian Reaction vector *
 *********************************************************
  ATOM              X               Y               Z     
  C                0.075374        0.000000       -0.126451
  O1               0.324394        0.000000       -0.086986
  O2              -0.076453        0.000000       -0.351536
  H1              -0.022521        0.000000        0.037960
  H2              -0.300793        0.000000        0.527012
 
 
  Observe that the harmonic oscillator analysis is only valid at stationary poin
 ts!
 
  Note that rotational and translation degrees have been automatically removed.
 
 
  Harmonic frequencies in cm-1
 
                1         2         3         4         5         6
 
     Freq.   i1173.52    446.45   1308.05   1459.90   2516.42   3692.42                                                      
 
     C          x    0.01456  -0.00866  -0.15674   0.14313   0.03788  -0.10938
     C          z   -0.05593  -0.01171   0.06469   0.10946  -0.18667  -0.04967
     O1         x    0.03227   0.11414   0.03625  -0.05887   0.01151   0.01443
     O1         z    0.07144  -0.13350  -0.05481  -0.08081   0.06054  -0.00343
     O2         x   -0.07820  -0.08896   0.05354  -0.09116  -0.04687   0.01166
     O2         z    0.01836   0.12722   0.02499   0.00304   0.07400   0.00588
     H1         x    0.47112  -0.03751  -0.19389   0.20815  -0.32594   0.73294
     H1         z   -0.72254   0.01822  -0.29125   0.12304   0.24101   0.50013
     H2         x    0.08454  -0.25899   0.63522   0.46866   0.43625   0.15534
     H2         z   -0.03679   0.22093  -0.00573  -0.19208  -0.15355   0.05248
 
 
                7
 
     Freq.    4299.17                                                                                                        
 
     C          x    0.03808
     C          z   -0.01681
     O1         x   -0.01241
     O1         z    0.01572
     O2         x   -0.02807
     O2         z   -0.06140
     H1         x   -0.05059
     H1         z    0.01252
     H2         x    0.23946
     H2         z    0.91260
 
 
--- Stop Module:  slapaf at Fri Oct  7 14:41:20 2016 /rc= _INVOKED_OTHER_MODULE_ ---
*** 
--- Start Module: last_energy at Fri Oct  7 14:41:21 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                               MOLCAS executing module Last_Energy with 2000 MB of memory
                                              at 14:41:21 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:41:21 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
    Geometry read from RUNFILE
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Two-Electron Repulsion integrals
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
                    Unitary symmetry adaptation
 
 
 
            Nuclear Potential Energy             73.38800869 au
 
 
      Basis set specifications :
      Symmetry species         a'   a" 
      Basis functions           38   14
 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:41:22 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                                                              
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:41:22 2016        
 
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   C         -0.38287   0.00000  -0.32779
       2   O1        -0.31165   0.00000   0.91406
       3   O2         0.75357   0.00000  -0.83351
       4   H1        -1.31003   0.00000  -0.89265
       5   H2         0.87720   0.00000   0.44032
      --------------------------------------------
      Nuclear repulsion energy =   73.388009
 
 
      Orbital specifications :
      Symmetry species               1   2
                                    a'  a"
      Frozen orbitals                0   0
      Occupied orbitals             10   2
      Secondary orbitals            28  12
      Deleted orbitals               0   0
      Total number of orbitals      38  14
      Number of basis functions     38  14
 
      Molecular charge                           0.000
 
      SCF Algorithm: Conventional
      Minimized density differences are used
      Number of density matrices in core              400
      Maximum number of NDDO SCF iterations           400
      Maximum number of HF  SCF iterations            400
      Threshold for SCF energy change            0.10E-08
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-04
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.15E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: SCFORB
 
      Detected old SCF orbitals                                                       
 
 
Convergence information
                                   SCF        iterations: Energy and convergence statistics
 
Iter     Tot. SCF       One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
   1   -188.70453697   -404.31180522    142.21925955  0.00E+00   0.55E-04   0.43E-04    0.80E+01   0.93E+02   NoneDa    0.
   2   -188.70453700   -404.31208214    142.21953644 -0.29E-07*  0.32E-04   0.15E-04    0.97E-03   0.15E-02   Damp      1.
   3   -188.70453701   -404.31196328    142.21941758 -0.25E-08*  0.24E-04*  0.15E-04    0.23E-03   0.53E-03   QNRc2D    1.
   4   -188.70453701   -404.31199847    142.21945278 -0.42E-09   0.10E-04   0.64E-05    0.96E-04   0.20E-03   QNRc2D    1.
 
       Convergence after  4 Macro Iterations and  0 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                               -188.7045370056
      One-electron energy                            -404.3119984743
      Two-electron energy                             142.2194527760
      Nuclear repulsion energy                         73.3880086927
      Kinetic energy (interpolated)                   188.7295723521
      Virial theorem                                    0.9998673480
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000063821
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: SCF orbitals                                                                    
 

      Molecular orbitals for symmetry species 1: a' 
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -20.5862  -20.5861  -11.4101   -1.5263   -1.3473   -0.8750   -0.7555   -0.6682   -0.5811   -0.4752
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
        1 C     1s      0.0001   -0.0003   -1.0010    0.0134    0.0000   -0.0006   -0.0159    0.0000    0.0069    0.0000
        2 C     2s      0.0003   -0.0010   -0.0068   -0.4894    0.0000   -0.6305   -0.3258    0.0000    0.0210    0.0000
        3 C     *s      0.0009   -0.0026    0.0030    0.2174    0.0000    0.1602    0.1627    0.0000    0.0055    0.0000
        4 C     2px     0.0001   -0.0001   -0.0011   -0.1797   -0.1908    0.2889   -0.3029    0.3001    0.3861   -0.0385
        5 C     *px     0.0012   -0.0014   -0.0012    0.0883    0.0737   -0.0881    0.1256   -0.1245   -0.0620    0.0602
        6 C     2pz     0.0000   -0.0001   -0.0007   -0.1095    0.3131    0.1761   -0.1846   -0.4922    0.2354    0.0631
        7 C     *pz    -0.0009   -0.0014   -0.0007    0.0538   -0.1209   -0.0537    0.0765    0.2042   -0.0378   -0.0988
        8 C     *d0     0.0006    0.0003   -0.0005   -0.0151    0.0431   -0.0076    0.0068   -0.0251    0.0333    0.0398
        9 C     *d1+    0.0004    0.0000   -0.0004    0.0118    0.0257    0.0112   -0.0260   -0.0150   -0.0624    0.0237
       10 C     *d2+   -0.0004   -0.0001   -0.0013   -0.0141   -0.0249   -0.0017   -0.0151    0.0145   -0.0068   -0.0230
       11 O1    1s     -0.4519   -0.8929    0.0000    0.0071   -0.0091    0.0002   -0.0013   -0.0007    0.0019   -0.0050
       12 O1    2s     -0.0016   -0.0033   -0.0010   -0.5236    0.6231    0.1764    0.3374    0.2137    0.0647   -0.0182
       13 O1    *s      0.0017    0.0052    0.0023    0.0496   -0.0336    0.0261    0.0801    0.0942   -0.0291    0.0407
       14 O1    2px    -0.0001   -0.0004    0.0000   -0.0383   -0.0119    0.2196   -0.2615    0.1981   -0.4024    0.6280
       15 O1    *px    -0.0002    0.0007    0.0003    0.0071    0.0060   -0.0237    0.0074    0.0073   -0.0056    0.0384
       16 O1    2pz     0.0013    0.0021    0.0005    0.1536   -0.1063    0.1563    0.4143    0.5040   -0.2175   -0.2744
       17 O1    *pz    -0.0012   -0.0027   -0.0014   -0.0390    0.0299   -0.0092   -0.0266   -0.0216    0.0279   -0.0127
       18 O1    *d0    -0.0001   -0.0001    0.0000   -0.0118    0.0076   -0.0101   -0.0137   -0.0199    0.0139    0.0050
       19 O1    *d1+    0.0001    0.0000   -0.0001    0.0025    0.0016   -0.0092    0.0096   -0.0078    0.0043   -0.0164
       20 O1    *d2+    0.0001    0.0000    0.0000   -0.0009    0.0019    0.0039   -0.0011    0.0016   -0.0082    0.0043
       21 O2    1s      0.8929   -0.4520    0.0000    0.0071    0.0091    0.0002   -0.0013    0.0007    0.0019    0.0050
       22 O2    2s      0.0033   -0.0017   -0.0010   -0.5237   -0.6231    0.1763    0.3374   -0.2137    0.0648    0.0182
       23 O2    *s     -0.0044    0.0032    0.0023    0.0496    0.0336    0.0261    0.0801   -0.0942   -0.0290   -0.0407
       24 O2    2px    -0.0019    0.0007    0.0004    0.1190    0.0999    0.2395    0.2486   -0.5389   -0.3775   -0.0438
       25 O2    *px     0.0021   -0.0010   -0.0011   -0.0314   -0.0294   -0.0190   -0.0203    0.0158    0.0222   -0.0063
       26 O2    2pz     0.0013   -0.0006   -0.0002   -0.1044   -0.0381    0.1236   -0.4223    0.0546   -0.2580   -0.6839
       27 O2    *pz    -0.0013    0.0013    0.0009    0.0242    0.0084   -0.0168    0.0188   -0.0164   -0.0177   -0.0399
       28 O2    *d0     0.0000    0.0000    0.0001   -0.0002    0.0012    0.0110   -0.0049   -0.0103   -0.0112   -0.0136
       29 O2    *d1+   -0.0001    0.0000    0.0000    0.0094    0.0037    0.0033    0.0148   -0.0102   -0.0106    0.0113
       30 O2    *d2+    0.0000    0.0000    0.0000   -0.0075   -0.0070   -0.0083   -0.0062    0.0158    0.0063    0.0007
       31 H1    1s     -0.0001    0.0002    0.0010   -0.0592    0.0000   -0.5273    0.1120   -0.0001   -0.5058    0.0000
       32 H1    *s      0.0002   -0.0005   -0.0023    0.0387    0.0000    0.2180   -0.0201    0.0000    0.1563    0.0000
       33 H1    *px    -0.0003    0.0000    0.0005   -0.0090   -0.0044   -0.0287    0.0072    0.0061   -0.0129   -0.0042
       34 H1    *pz     0.0004    0.0002    0.0003   -0.0055    0.0072   -0.0175    0.0044   -0.0101   -0.0078    0.0069
       35 H2    1s      0.0004   -0.0013    0.0001   -0.1618    0.0000    0.2473   -0.2173   -0.0001   -0.4152    0.0000
       36 H2    *s     -0.0002    0.0007    0.0003    0.0826    0.0000   -0.0805    0.1365    0.0000    0.0417    0.0000
       37 H2    *px     0.0000    0.0001   -0.0005    0.0162   -0.0095   -0.0121    0.0198   -0.0115    0.0102   -0.0249
       38 H2    *pz    -0.0001    0.0000   -0.0003    0.0099    0.0155   -0.0074    0.0121    0.0189    0.0062    0.0409
 
          Orbital       11        12        13        14        15
          Energy        0.1832    0.2207    0.3749    0.4426    0.6043
          Occ. No.      0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     1s     -0.0236    0.0213    0.0000   -0.1399    0.1931
        2 C     2s      0.1730   -0.1649    0.0001   -0.1905    0.8215
        3 C     *s      0.7900   -1.1766   -0.0004    2.7953   -1.7135
        4 C     2px    -0.2677    0.1721   -0.1184    0.1045    0.3850
        5 C     *px    -0.8812    0.1899   -0.9383    1.7778   -1.2031
        6 C     2pz    -0.1632    0.1049    0.1942    0.0637    0.2347
        7 C     *pz    -0.5369    0.1156    1.5386    1.0842   -0.7333
        8 C     *d0    -0.0071    0.0066    0.0202    0.0006   -0.0251
        9 C     *d1+   -0.0011   -0.0354    0.0121   -0.0370   -0.0337
       10 C     *d2+   -0.0135   -0.0251   -0.0117   -0.0371   -0.0782
       11 O1    1s     -0.0028    0.0083    0.0472    0.0626    0.0226
       12 O1    2s     -0.1190   -0.1073   -0.0752   -0.0353    0.1784
       13 O1    *s     -0.0121   -0.2298   -1.0770   -1.4228    0.1540
       14 O1    2px    -0.1258   -0.2841    0.2003    0.1198    0.2772
       15 O1    *px    -0.0302   -0.2381    0.2229   -0.1179   -0.0101
       16 O1    2pz     0.0213   -0.1017    0.1041    0.1974   -0.0902
       17 O1    *pz    -0.0445   -0.0728    0.3283    0.6292   -0.0649
       18 O1    *d0    -0.0017   -0.0040   -0.0183   -0.0142    0.0362
       19 O1    *d1+    0.0088    0.0034    0.0035    0.0017    0.0176
       20 O1    *d2+    0.0019    0.0034    0.0039   -0.0228   -0.0342
       21 O2    1s     -0.0028    0.0083   -0.0472    0.0626    0.0226
       22 O2    2s     -0.1190   -0.1073    0.0752   -0.0353    0.1784
       23 O2    *s     -0.0120   -0.2299    1.0774   -1.4223    0.1540
       24 O2    2px    -0.0386   -0.2205   -0.1844    0.2303    0.0468
       25 O2    *px    -0.0534   -0.1738   -0.3942    0.5050   -0.0623
       26 O2    2pz    -0.1215   -0.2059   -0.1304    0.0159    0.2877
       27 O2    *pz    -0.0064   -0.1783   -0.0475   -0.3931    0.0207
       28 O2    *d0    -0.0046    0.0006   -0.0035   -0.0142   -0.0425
       29 O2    *d1+    0.0071    0.0062   -0.0165    0.0017   -0.0293
       30 O2    *d2+    0.0035    0.0007    0.0087   -0.0228    0.0113
       31 H1    1s     -0.1462   -0.1742    0.0004   -0.5506    0.0727
       32 H1    *s     -1.9429    1.3082   -0.0007    1.1322   -0.3751
       33 H1    *px    -0.0117    0.0186   -0.0215    0.0180    0.0040
       34 H1    *pz    -0.0071    0.0114    0.0352    0.0109    0.0024
       35 H2    1s      0.1938    0.3146    0.0001   -0.5010   -1.8742
       36 H2    *s      1.0358    1.0687    0.0002   -0.5144    2.5925
       37 H2    *px    -0.0006   -0.0117   -0.0119   -0.0144   -0.0923
       38 H2    *pz    -0.0004   -0.0072    0.0195   -0.0088   -0.0562

      Molecular orbitals for symmetry species 2: a" 
 
          Orbital        1         2         3         4
          Energy       -0.6495   -0.4761    0.1606    0.6332
          Occ. No.      2.0000    2.0000    0.0000    0.0000
 
        1 C     2py    -0.4810    0.0000   -0.7231    1.5027
        2 C     *py     0.0632    0.0000   -0.4290   -1.8687
        3 C     *d2-   -0.0389   -0.0363    0.0252    0.0472
        4 C     *d1-   -0.0237    0.0595    0.0154    0.0288
        5 O1    2py    -0.5150    0.6536    0.4037    0.0207
        6 O1    *py     0.0028    0.0590    0.2246    0.1153
        7 O1    *d2-   -0.0025    0.0030    0.0061    0.0003
        8 O1    *d1-    0.0222   -0.0175    0.0096   -0.0345
        9 O2    2py    -0.5151   -0.6535    0.4037    0.0207
       10 O2    *py     0.0028   -0.0590    0.2246    0.1153
       11 O2    *d2-    0.0186    0.0142    0.0114   -0.0306
       12 O2    *d1-   -0.0124   -0.0107    0.0010    0.0161
       13 H1    *py    -0.0114    0.0000   -0.0373    0.0326
       14 H2    *py    -0.0207    0.0000    0.0172    0.0063
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             C       O1      O2      H1      H2    
      1s     2.0021  2.0016  2.0016  1.2800  0.7704
      2s     1.4629  1.8165  1.8164  0.0000  0.0000
      2px    1.1190  1.6061  1.3984  0.0000  0.0000
      2pz    1.0319  1.4338  1.6414  0.0000  0.0000
      2py    0.6974  1.5784  1.5784  0.0000  0.0000
      *s    -0.4639 -0.0338 -0.0338 -0.4014 -0.1692
      *px   -0.2628  0.0166 -0.0760  0.0197  0.0332
      *pz   -0.2056 -0.0834  0.0092  0.0094  0.0516
      *py   -0.0872  0.0615  0.0615  0.0029  0.0099
      *d2+   0.0233  0.0010  0.0052  0.0000  0.0000
      *d1+   0.0896  0.0036  0.0058  0.0000  0.0000
      *d0    0.0649  0.0107  0.0043  0.0000  0.0000
      *d1-   0.0531  0.0053  0.0014  0.0000  0.0000
      *d2-   0.0336  0.0000  0.0039  0.0000  0.0000
      Total  5.5582  8.4177  8.4176  0.9106  0.6959
 
      N-E    0.4418 -0.4177 -0.4176  0.0894  0.3041
 
      Total electronic charge=   24.000000
 
      Total            charge=    0.000000
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=   -1.2062               Y=    0.0000               Z=   -0.7352           Total=    1.4126
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0443    0.0000   -0.0674
                    XX=  -15.5487              XY=    0.0000              XZ=    4.3853              YY=  -16.5525
                    YZ=    0.0000              ZZ=  -20.0711
      In traceless form (Debye*Ang)
                    XX=    2.7631              XY=    0.0000              XZ=    6.5780              YY=    1.2575
                    YZ=    0.0000              ZZ=   -4.0205
--- Stop Module:  last_energy at Fri Oct  7 14:41:23 2016 /rc=0 ---
--- Stop Module:  auto at Fri Oct  7 14:41:23 2016 /rc=0 ---

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:41:23 2016 /rc=0 ---