Date: 05/11/2020 08:41:20
===============
Quantum Package
===============

Git Commit: Fix space in size for EZFIO.cfg
Git Date  : Fri Oct 16 14:24:01 2020 +0200
Git SHA1  : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : pyridazine


Task server running : tcp://172.28.1.76:41279
* mo_num                                                       104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.010887 GB ] [ VIRT MEM :       4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.020646  s ] [ CPU  TIME:       1.376401  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.010887 GB ] [ VIRT MEM :       4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.054200  s ] [ CPU  TIME:       3.486628  s ] <<<<< ..
 
* N_int                                                          2
 MO map initialized:               14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011089 GB ] [ VIRT MEM :       4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.057800  s ] [ CPU  TIME:       3.718259  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011089 GB ] [ VIRT MEM :       4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.059782  s ] [ CPU  TIME:       3.846588  s ] <<<<< ..
 
 AO map initialized :               18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011429 GB ] [ VIRT MEM :       4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.067538  s ] [ CPU  TIME:       4.335849  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011471 GB ] [ VIRT MEM :       4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.071359  s ] [ CPU  TIME:       4.584629  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011501 GB ] [ VIRT MEM :       4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.076858  s ] [ CPU  TIME:       4.918649  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011555 GB ] [ VIRT MEM :       4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.081079  s ] [ CPU  TIME:       5.169048  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011723 GB ] [ VIRT MEM :       4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.085617  s ] [ CPU  TIME:       5.475833  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011723 GB ] [ VIRT MEM :       4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.087024  s ] [ CPU  TIME:       5.573155  s ] <<<<< ..
 
 Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.013199 GB ] [ VIRT MEM :       5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.237842  s ] [ CPU  TIME:      14.493720  s ] <<<<< ..
 
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.013336 GB ] [ VIRT MEM :       5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.241823  s ] [ CPU  TIME:      14.764744  s ] <<<<< ..
 
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.013363 GB ] [ VIRT MEM :       5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.245041  s ] [ CPU  TIME:      14.983949  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       0.013374 GB ] [ VIRT MEM :       5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.248037  s ] [ CPU  TIME:      15.188451  s ] <<<<< ..
 

Nuclear Coordinates (Angstroms)
===============================

================ ============ ============ ============ ============
      Atom          Charge          X            Y            Z 
================ ============ ============ ============ ============
C                    6.000000     0.000000     0.688729    -1.225325
C                    6.000000     0.000000    -0.688729    -1.225325
C                    6.000000     0.000000     1.319090     0.018592
C                    6.000000     0.000000    -1.319090     0.018592
N                    7.000000     0.000000     0.667971     1.180619
N                    7.000000     0.000000    -0.667971     1.180619
H                    1.000000     0.000000     2.396137     0.102130
H                    1.000000     0.000000    -2.396137     0.102130
H                    1.000000     0.000000     1.264794    -2.137705
H                    1.000000     0.000000    -1.264794    -2.137705
================ ============ ============ ============ ============

 Sorting the map
 AO integrals provided:
  Size of AO map :            113.518476486206      MB
  Number of AO integrals :               9772013
  cpu  time :   373.269964000000      s
  wall time :   5.99383521080017      s  ( x    62.2756467057039       )
 
 AO -> MO integrals transformation
 ---------------------------------
 
 Read  mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.128853 GB ] [ VIRT MEM :       5.193398 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       6.108589  s ] [ CPU  TIME:     379.321434  s ] <<<<< ..
 
 Buffers :    39.22267     MB / core
   21.81818     % in    4.22656416893005      s   149.441486358643      MB
 Molecular integrals provided:
  Size of MO map              151.326156616211      MB
  Number of MO integrals:                7809105
  cpu  time :   357.390188000000      s
  wall time :   6.11705899238586      s  ( x    58.4251661533520      )
.. >>>>> [ IO READ: n_states ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.722187 GB ] [ VIRT MEM :       5.848057 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.205970  s ] [ CPU  TIME:     736.779380  s ] <<<<< ..
 
 * mo_label          Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.722187 GB ] [ VIRT MEM :       5.848057 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.219322  s ] [ CPU  TIME:     737.711674  s ] <<<<< ..
 
* Number of determinants                                         1
* Dimension of the psi arrays                               100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.722912 GB ] [ VIRT MEM :       5.851967 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.309127  s ] [ CPU  TIME:     744.042945  s ] <<<<< ..
 
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.722912 GB ] [ VIRT MEM :       5.851967 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.309897  s ] [ CPU  TIME:     744.097299  s ] <<<<< ..
 
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.725929 GB ] [ VIRT MEM :       5.851967 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.329190  s ] [ CPU  TIME:     745.468021  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       0.726089 GB ] [ VIRT MEM :       5.851967 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.355487  s ] [ CPU  TIME:     747.306802  s ] <<<<< ..
 
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.726089 GB ] [ VIRT MEM :       5.851967 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.356253  s ] [ CPU  TIME:     747.361941  s ] <<<<< ..
 
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.726299 GB ] [ VIRT MEM :       5.854954 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.357396  s ] [ CPU  TIME:     747.436507  s ] <<<<< ..
 
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.739910 GB ] [ VIRT MEM :       5.878414 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.360082  s ] [ CPU  TIME:     747.625421  s ] <<<<< ..
 
.. >>>>> [ IO READ: variance_max ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.739910 GB ] [ VIRT MEM :       5.878414 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.360863  s ] [ CPU  TIME:     747.681148  s ] <<<<< ..
 
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.739910 GB ] [ VIRT MEM :       5.878414 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.378802  s ] [ CPU  TIME:     748.952257  s ] <<<<< ..
 
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.739910 GB ] [ VIRT MEM :       5.878414 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.379548  s ] [ CPU  TIME:     749.005540  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.743809 GB ] [ VIRT MEM :       7.771000 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.455239  s ] [ CPU  TIME:     807.049707  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.743809 GB ] [ VIRT MEM :       7.771000 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.485571  s ] [ CPU  TIME:     807.954714  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.745773 GB ] [ VIRT MEM :       7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.517451  s ] [ CPU  TIME:     809.990530  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.745773 GB ] [ VIRT MEM :       7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.518680  s ] [ CPU  TIME:     810.073267  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.746243 GB ] [ VIRT MEM :       7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.546995  s ] [ CPU  TIME:     811.549260  s ] <<<<< ..
 
 Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.746243 GB ] [ VIRT MEM :       7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.549846  s ] [ CPU  TIME:     811.743338  s ] <<<<< ..
 
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.746433 GB ] [ VIRT MEM :       7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.570325  s ] [ CPU  TIME:     813.136286  s ] <<<<< ..
 
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.746433 GB ] [ VIRT MEM :       7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.571080  s ] [ CPU  TIME:     813.188664  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.746433 GB ] [ VIRT MEM :       7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.583809  s ] [ CPU  TIME:     814.061833  s ] <<<<< ..
 
 Read  n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.746433 GB ] [ VIRT MEM :       7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.584653  s ] [ CPU  TIME:     814.120374  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.746433 GB ] [ VIRT MEM :       7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.585000  s ] [ CPU  TIME:     814.145030  s ] <<<<< ..
 
* Nuclear repulsion energy                           208.2702930850542    
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.746433 GB ] [ VIRT MEM :       7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.609056  s ] [ CPU  TIME:     815.800841  s ] <<<<< ..
 
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.752045 GB ] [ VIRT MEM :       7.840206 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.618554  s ] [ CPU  TIME:     816.460887  s ] <<<<< ..
 
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.752045 GB ] [ VIRT MEM :       7.840206 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.619378  s ] [ CPU  TIME:     816.518102  s ] <<<<< ..
 
* Target maximum memory (GB)                                  2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.752045 GB ] [ VIRT MEM :       7.840206 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.631396  s ] [ CPU  TIME:     817.346257  s ] <<<<< ..
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.753174 GB ] [ VIRT MEM :       7.840206 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.676304  s ] [ CPU  TIME:     820.513807  s ] <<<<< ..
 
* Energy of state    1                              -262.6698734462216    
* S^2 of state    1                                  0.000000000000000    
* Saved determinants                                             1
--------------------------------------------------------------------------------
* Number of unique beta determinants                             1
* Number of unique alpha determinants                            1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.754917 GB ] [ VIRT MEM :       7.844955 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.720686  s ] [ CPU  TIME:     823.640513  s ] <<<<< ..
 
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.754917 GB ] [ VIRT MEM :       7.844955 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.721539  s ] [ CPU  TIME:     823.701617  s ] <<<<< ..
 
.. >>>>> [ IO READ: h0_type ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.755524 GB ] [ VIRT MEM :       7.847942 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.722543  s ] [ CPU  TIME:     823.773153  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.755524 GB ] [ VIRT MEM :       7.847942 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.722911  s ] [ CPU  TIME:     823.800006  s ] <<<<< ..
 
* Number of generators                                           1
 
.. >>>>> [ RES  MEM :       1.755524 GB ] [ VIRT MEM :       7.847942 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.723277  s ] [ CPU  TIME:     823.826301  s ] <<<<< ..
 
* Number of selectors                                            1
* Number of comb teeth                                           1
* Number of core     MOs                                         6
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -262.6698734462216    
* Estimated memory/thread (Gb)                      0.1490116119384766E-06
* Number of virtual  MOs                                         0
* Number of active   MOs                                        98
 Active MOs:
           7           8           9          10          11          12
          13          14          15          16          17          18
          19          20          21          22          23          24
          25          26          27          28          29          30
          31          32          33          34          35          36
          37          38          39          40          41          42
          43          44          45          46          47          48
          49          50          51          52          53          54
          55          56          57          58          59          60
          61          62          63          64          65          66
          67          68          69          70          71          72
          73          74          75          76          77          78
          79          80          81          82          83          84
          85          86          87          88          89          90
          91          92          93          94          95          96
          97          98          99         100         101         102
         103         104
* Number of inactive MOs                                         0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.757938 GB ] [ VIRT MEM :       7.858665 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.783197  s ] [ CPU  TIME:     827.357361  s ] <<<<< ..
 
.. >>>>> [ IO READ: pruning ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.758186 GB ] [ VIRT MEM :       7.858665 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.490112  s ] [ CPU  TIME:     839.766818  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.758186 GB ] [ VIRT MEM :       7.858665 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.496819  s ] [ CPU  TIME:     840.223019  s ] <<<<< ..
 
* Number of generators                                           1
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* Saved determinants                                             5
* Number of unique beta determinants                             4
* Number of unique alpha determinants                            5
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.758240 GB ] [ VIRT MEM :       7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.536374  s ] [ CPU  TIME:     842.985322  s ] <<<<< ..
 
* Number of selectors                                            1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.3779445045240429E-11
 
Summary at N_det =            5
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -262.66987345
# PT2            -1.03777522     0.00000000
# rPT2           -0.67680673     0.00000000
#
# E+PT2        -263.70764867     0.00000000
# E+rPT2       -263.34668018     0.00000000
# ============ =============================
 
 N_det             =            5
 N_states          =            1
 
 * State            1
 < S^2 >         =   0.000000000000000E+000
 E               =   -262.669873446222     
 Variance        =    2.73373416882654     
 PT norm         =   0.730301698785915     
 PT2             =   -1.03777522061765     
 rPT2            =  -0.676806731704699     
 E+PT2            =   -263.707648666839       +/-   0.000000000000000E+000
 E+rPT2           =   -263.346680177926       +/-   0.000000000000000E+000
 
 -----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.758240 GB ] [ VIRT MEM :       7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.538390  s ] [ CPU  TIME:     843.128580  s ] <<<<< ..
 
 Energy components
 =================
 
 Vnn  : Nucleus-Nucleus   potential energy
 Ven  : Electron-Nucleus  potential energy
 Vee  : Electron-Electron potential energy
 Vecp : Potential energy of the pseudo-potentials
 T    : Electronic kinetic energy
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1029.81387963818     
 Vee  =    296.488940388511     
 Vecp =   0.000000000000000E+000
 T    =    262.384772718394     
 
 
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.758274 GB ] [ VIRT MEM :       7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.577544  s ] [ CPU  TIME:     845.853620  s ] <<<<< ..
 
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.758274 GB ] [ VIRT MEM :       7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.580759  s ] [ CPU  TIME:     846.069583  s ] <<<<< ..
 
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.758274 GB ] [ VIRT MEM :       7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.583964  s ] [ CPU  TIME:     846.283704  s ] <<<<< ..
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.758511 GB ] [ VIRT MEM :       7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.607820  s ] [ CPU  TIME:     847.922868  s ] <<<<< ..
 
* Energy of state    1                              -262.6955491797099    
* S^2 of state    1                                 0.1372387852024996E-01
* Saved determinants                                             5
--------------------------------------------------------------------------------
* Number of unique beta determinants                             4
* Number of unique alpha determinants                            5
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.758682 GB ] [ VIRT MEM :       7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.656389  s ] [ CPU  TIME:     851.315789  s ] <<<<< ..
 
* Number of generators                                           5
 
.. >>>>> [ RES  MEM :       1.758682 GB ] [ VIRT MEM :       7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.656764  s ] [ CPU  TIME:     851.342574  s ] <<<<< ..
 
* Number of selectors                                            5
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -262.6955491797099    
 
.. >>>>> [ RES  MEM :       1.762707 GB ] [ VIRT MEM :       7.861660 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.663884  s ] [ CPU  TIME:     851.846294  s ] <<<<< ..
 
* Number of generators                                           5
 
.. >>>>> [ RES  MEM :       1.762707 GB ] [ VIRT MEM :       7.861660 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.664253  s ] [ CPU  TIME:     851.872715  s ] <<<<< ..
 
* Number of selectors                                            5
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* Number of tasks                                                5
* Number of fragmented tasks                                     0
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.5893142335116864E-02
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         4   -263.6667661983    0.00        2.6915133091    0.4414357131      0.4519          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.765129 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.135323  s ] [ CPU  TIME:     867.266430  s ] <<<<< ..
 
* Number of generators                                           5
 
.. >>>>> [ RES  MEM :       1.765129 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.135702  s ] [ CPU  TIME:     867.292990  s ] <<<<< ..
 
* Number of selectors                                            5
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.3670792539624640E-01
 
Summary at N_det =            5
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -262.69554918
# PT2            -0.97121702     0.00000000
# rPT2           -0.67378448     0.00000000
#
# E+PT2        -263.66676620     0.00000000
# E+rPT2       -263.36933366     0.00000000
# ============ =============================
 
 N_det             =            5
 N_states          =            1
 
 * State            1
 < S^2 >         =   1.372387852024996E-002
 E               =   -262.695549179710     
 Variance        =    2.69151330913259     
 PT norm         =   0.664406286195261     
 PT2             =  -0.971217018571928     
 rPT2            =  -0.673784484261937     
 E+PT2            =   -263.666766198282       +/-   0.000000000000000E+000
 E+rPT2           =   -263.369333663972       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1029.77766858781     
 Vee  =    296.411335658732     
 Vecp =   0.000000000000000E+000
 T    =    262.400490664313     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.6768       -268.41973662
 =========== ===================
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.765274 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.177758  s ] [ CPU  TIME:     870.152997  s ] <<<<< ..
 
* Energy of state    1                              -262.7101302915592    
* S^2 of state    1                                 0.1407338402722057E-01
* Saved determinants                                            10
--------------------------------------------------------------------------------
* Number of unique beta determinants                             8
* Number of unique alpha determinants                            8
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.765442 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.228567  s ] [ CPU  TIME:     873.740637  s ] <<<<< ..
 
* Number of generators                                          10
 
.. >>>>> [ RES  MEM :       1.765442 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.228939  s ] [ CPU  TIME:     873.767789  s ] <<<<< ..
 
* Number of selectors                                           10
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -262.7101302915592    
 
.. >>>>> [ RES  MEM :       1.765442 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.233227  s ] [ CPU  TIME:     874.074986  s ] <<<<< ..
 
* Number of generators                                          10
 
.. >>>>> [ RES  MEM :       1.765442 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.233612  s ] [ CPU  TIME:     874.102610  s ] <<<<< ..
 
* Number of selectors                                           10
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* Number of tasks                                               10
* Number of fragmented tasks                                     0
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.5947294458746910E-02
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         9   -263.6471170638    0.00        2.6654788728    0.4012787823      0.4516          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.765495 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.702297  s ] [ CPU  TIME:     891.142190  s ] <<<<< ..
 
* Number of generators                                          10
 
.. >>>>> [ RES  MEM :       1.765495 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.702681  s ] [ CPU  TIME:     891.170116  s ] <<<<< ..
 
* Number of selectors                                           10
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.5678597355643918E-01
 
Summary at N_det =           10
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -262.71013029
# PT2            -0.93698677     0.00000000
# rPT2           -0.66866550     0.00000000
#
# E+PT2        -263.64711706     0.00000000
# E+rPT2       -263.37879579     0.00000000
# ============ =============================
 
 N_det             =           10
 N_states          =            1
 
 * State            1
 < S^2 >         =   1.407338402722057E-002
 E               =   -262.710130291559     
 Variance        =    2.66547887279346     
 PT norm         =   0.633465691486742     
 PT2             =  -0.936986772271819     
 rPT2            =  -0.668665496197735     
 E+PT2            =   -263.647117063831       +/-   0.000000000000000E+000
 E+rPT2           =   -263.378795787757       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1029.75354918392     
 Vee  =    296.361964626740     
 Vecp =   0.000000000000000E+000
 T    =    262.411161180568     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.6738       -264.61478142
    -0.6768       -265.87109151
 =========== ===================
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.765537 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.742777  s ] [ CPU  TIME:     893.958524  s ] <<<<< ..
 
* Energy of state    1                              -262.7240349204534    
* S^2 of state    1                                 0.1978946474879804E-01
* Saved determinants                                            20
--------------------------------------------------------------------------------
* Number of unique beta determinants                            11
* Number of unique alpha determinants                           11
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.765633 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.794645  s ] [ CPU  TIME:     897.568672  s ] <<<<< ..
 
* Number of generators                                          20
 
.. >>>>> [ RES  MEM :       1.765633 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.795017  s ] [ CPU  TIME:     897.595472  s ] <<<<< ..
 
* Number of selectors                                           20
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -262.7240349204534    
 
.. >>>>> [ RES  MEM :       1.765633 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.799330  s ] [ CPU  TIME:     897.899848  s ] <<<<< ..
 
* Number of generators                                          20
 
.. >>>>> [ RES  MEM :       1.765633 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.799704  s ] [ CPU  TIME:     897.926922  s ] <<<<< ..
 
* Number of selectors                                           20
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* Number of tasks                                               20
* Number of fragmented tasks                                     0
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.6055598706007003E-02
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
        19   -263.6309213111    0.00        2.6364831165    0.3746699045      0.7596          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.766106 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      16.577316  s ] [ CPU  TIME:     921.126031  s ] <<<<< ..
 
* Number of generators                                          20
 
.. >>>>> [ RES  MEM :       1.766106 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      16.577698  s ] [ CPU  TIME:     921.152403  s ] <<<<< ..
 
* Number of selectors                                           20
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.7586983889098377E-01
 
Summary at N_det =           20
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -262.72403492
# PT2            -0.90688639     0.00000000
# rPT2           -0.65971212     0.00000000
#
# E+PT2        -263.63092131     0.00000000
# E+rPT2       -263.38374704     0.00000000
# ============ =============================
 
 N_det             =           20
 N_states          =            1
 
 * State            1
 < S^2 >         =   1.978946474879804E-002
 E               =   -262.724034920453     
 Variance        =    2.63648311650409     
 PT norm         =   0.612102854495304     
 PT2             =  -0.906886390667298     
 rPT2            =  -0.659712115403801     
 E+PT2            =   -263.630921311121       +/-   0.000000000000000E+000
 E+rPT2           =   -263.383747035857       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1029.72137593275     
 Vee  =    296.307439665916     
 Vecp =   0.000000000000000E+000
 T    =    262.419608261322     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.6687       -263.74856994
    -0.6738       -264.02538257
    -0.6768       -264.62450330
 =========== ===================
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.767059 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      16.619505  s ] [ CPU  TIME:     923.929610  s ] <<<<< ..
 
* Energy of state    1                              -262.7348741641853    
* S^2 of state    1                                 0.1059691038603202E-01
* Saved determinants                                            40
--------------------------------------------------------------------------------
* Number of unique beta determinants                            19
* Number of unique alpha determinants                           19
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.767128 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      16.670081  s ] [ CPU  TIME:     927.443622  s ] <<<<< ..
 
* Number of generators                                          40
 
.. >>>>> [ RES  MEM :       1.767128 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      16.670475  s ] [ CPU  TIME:     927.472067  s ] <<<<< ..
 
* Number of selectors                                           40
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -262.7348741641853    
 
.. >>>>> [ RES  MEM :       1.767128 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      16.674785  s ] [ CPU  TIME:     927.781072  s ] <<<<< ..
 
* Number of generators                                          40
 
.. >>>>> [ RES  MEM :       1.767128 GB ] [ VIRT MEM :       7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      16.675157  s ] [ CPU  TIME:     927.808202  s ] <<<<< ..
 
* Number of selectors                                           40
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* Number of tasks                                               40
* Number of fragmented tasks                                     0
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.6272207200527191E-02
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
        39   -263.6197909348    0.00        2.6121731569    0.3570706928      0.6758          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.767509 GB ] [ VIRT MEM :       7.864071 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      17.372352  s ] [ CPU  TIME:     961.835956  s ] <<<<< ..
 
* Number of generators                                          40
 
.. >>>>> [ RES  MEM :       1.767509 GB ] [ VIRT MEM :       7.864071 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      17.372738  s ] [ CPU  TIME:     961.862114  s ] <<<<< ..
 
* Number of selectors                                           40
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.9064648143643396E-01
 
Summary at N_det =           40
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -262.73487416
# PT2            -0.88491677     0.00000000
# rPT2           -0.65207861     0.00000000
#
# E+PT2        -263.61979093     0.00000000
# E+rPT2       -263.38695277     0.00000000
# ============ =============================
 
 N_det             =           40
 N_states          =            1
 
 * State            1
 < S^2 >         =   1.059691038603202E-002
 E               =   -262.734874164185     
 Variance        =    2.61217315687280     
 PT norm         =   0.597553924580749     
 PT2             =  -0.884916770651337     
 rPT2            =  -0.652078609727654     
 E+PT2            =   -263.619790934837       +/-   0.000000000000000E+000
 E+rPT2           =   -263.386952773913       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1029.77083923873     
 Vee  =    296.319399967959     
 Vecp =   0.000000000000000E+000
 T    =    262.446272021532     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.6597       -263.66079723
    -0.6687       -263.70896532
    -0.6738       -263.88102830
    -0.6768       -264.26558064
 =========== ===================
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.768559 GB ] [ VIRT MEM :       7.875954 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      17.420680  s ] [ CPU  TIME:     965.028671  s ] <<<<< ..
 
* Energy of state    1                              -262.7449372337272    
* S^2 of state    1                                 0.1316971721685213E-01
* Saved determinants                                            80
--------------------------------------------------------------------------------
* Number of unique beta determinants                            36
* Number of unique alpha determinants                           37
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.768738 GB ] [ VIRT MEM :       7.875954 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      17.472493  s ] [ CPU  TIME:     968.562290  s ] <<<<< ..
 
* Number of generators                                          80
 
.. >>>>> [ RES  MEM :       1.768738 GB ] [ VIRT MEM :       7.875954 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      17.472865  s ] [ CPU  TIME:     968.589190  s ] <<<<< ..
 
* Number of selectors                                           80
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -262.7449372337272    
 
.. >>>>> [ RES  MEM :       1.768738 GB ] [ VIRT MEM :       7.875954 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      17.477328  s ] [ CPU  TIME:     968.904175  s ] <<<<< ..
 
* Number of generators                                          80
 
.. >>>>> [ RES  MEM :       1.768738 GB ] [ VIRT MEM :       7.875954 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      17.477704  s ] [ CPU  TIME:     968.931422  s ] <<<<< ..
 
* Number of selectors                                           80
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* Number of tasks                                               80
* Number of fragmented tasks                                     0
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.6705424189567566E-02
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
        73   -263.6008656192   0.854E-02    2.5946059416    0.3354959463      1.0010          
        78   -263.6114467965    0.00        2.5901226225    0.3431591623      1.0585          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.769733 GB ] [ VIRT MEM :       7.876015 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      18.552314  s ] [ CPU  TIME:    1033.622506  s ] <<<<< ..
 
* Number of generators                                          80
 
.. >>>>> [ RES  MEM :       1.769733 GB ] [ VIRT MEM :       7.876015 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      18.552697  s ] [ CPU  TIME:    1033.649012  s ] <<<<< ..
 
* Number of selectors                                           80
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.1042274994859494    
 
Summary at N_det =           80
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -262.74493723
# PT2            -0.86650956     0.00000000
# rPT2           -0.64512798     0.00000000
#
# E+PT2        -263.61144680     0.00000000
# E+rPT2       -263.39006522     0.00000000
# ============ =============================
 
 N_det             =           80
 N_states          =            1
 
 * State            1
 < S^2 >         =   1.316971721685213E-002
 E               =   -262.744937233727     
 Variance        =    2.59012262246825     
 PT norm         =   0.585797885184394     
 PT2             =  -0.866509562731719     
 rPT2            =  -0.645127984130062     
 E+PT2            =   -263.611446796459       +/-   0.000000000000000E+000
 E+rPT2           =   -263.390065217857       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1029.77572155388     
 Vee  =    296.307370319221     
 Vecp =   0.000000000000000E+000
 T    =    262.453120915880     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.6521       -263.67894924
    -0.6597       -263.66937449
    -0.6687       -263.69644193
    -0.6738       -263.81708618
    -0.6768       -264.09706607
 =========== ===================
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.773201 GB ] [ VIRT MEM :       7.876083 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      18.606989  s ] [ CPU  TIME:    1037.295088  s ] <<<<< ..
 
* Energy of state    1                              -262.7597084983743    
* S^2 of state    1                                 0.1875390124940669E-01
* Saved determinants                                           160
--------------------------------------------------------------------------------
* Number of unique beta determinants                            66
* Number of unique alpha determinants                           67
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.773262 GB ] [ VIRT MEM :       7.876083 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      18.673762  s ] [ CPU  TIME:    1041.861380  s ] <<<<< ..
 
* Number of generators                                         160
 
.. >>>>> [ RES  MEM :       1.773262 GB ] [ VIRT MEM :       7.876083 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      18.674133  s ] [ CPU  TIME:    1041.888184  s ] <<<<< ..
 
* Number of selectors                                          160
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -262.7597084983743    
 
.. >>>>> [ RES  MEM :       1.773262 GB ] [ VIRT MEM :       7.876083 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      18.678546  s ] [ CPU  TIME:    1042.199936  s ] <<<<< ..
 
* Number of generators                                         160
 
.. >>>>> [ RES  MEM :       1.773262 GB ] [ VIRT MEM :       7.876083 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      18.678914  s ] [ CPU  TIME:    1042.226291  s ] <<<<< ..
 
* Number of selectors                                          160
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* Number of tasks                                              160
* Number of fragmented tasks                                     0
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.7571858167648315E-02
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         9   -263.5689782035   0.408E-01    2.5931068830    0.3062510777      1.0021          
       154   -263.5989562337    0.00        2.5541520935    0.3247374901      1.5932          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.773453 GB ] [ VIRT MEM :       7.876083 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      20.288949  s ] [ CPU  TIME:    1146.149360  s ] <<<<< ..
 
* Number of generators                                         160
 
.. >>>>> [ RES  MEM :       1.773453 GB ] [ VIRT MEM :       7.876083 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      20.289335  s ] [ CPU  TIME:    1146.174178  s ] <<<<< ..
 
* Number of selectors                                          160
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.1241921903761033    
 
Summary at N_det =          160
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -262.75970850
# PT2            -0.83924774     0.00000000
# rPT2           -0.63352003     0.00000000
#
# E+PT2        -263.59895623     0.00000000
# E+rPT2       -263.39322853     0.00000000
# ============ =============================
 
 N_det             =          160
 N_states          =            1
 
 * State            1
 < S^2 >         =   1.875390124940669E-002
 E               =   -262.759708498374     
 Variance        =    2.55415209348495     
 PT norm         =   0.569857429582571     
 PT2             =  -0.839247735321087     
 rPT2            =  -0.633520030665942     
 E+PT2            =   -263.598956233695       +/-   0.000000000000000E+000
 E+rPT2           =   -263.393228529040       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1029.81855876591     
 Vee  =    296.306870854205     
 Vecp =   0.000000000000000E+000
 T    =    262.481686328278     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.6451       -263.56587059
    -0.6521       -263.60338305
    -0.6597       -263.62398034
    -0.6687       -263.65452785
    -0.6738       -263.74033623
    -0.6768       -263.93820258
 =========== ===================
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.778355 GB ] [ VIRT MEM :       7.880154 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      20.567337  s ] [ CPU  TIME:    1165.746868  s ] <<<<< ..
 
* Energy of state    1                              -262.7804329984203    
* S^2 of state    1                                 0.2480996442158209E-01
* Saved determinants                                           320
--------------------------------------------------------------------------------
* Number of unique beta determinants                           126
* Number of unique alpha determinants                          125
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.778538 GB ] [ VIRT MEM :       7.880154 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      20.625566  s ] [ CPU  TIME:    1169.694603  s ] <<<<< ..
 
* Number of generators                                         320
 
.. >>>>> [ RES  MEM :       1.778538 GB ] [ VIRT MEM :       7.880154 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      20.625948  s ] [ CPU  TIME:    1169.722232  s ] <<<<< ..
 
* Number of selectors                                          320
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -262.7804329984203    
 
.. >>>>> [ RES  MEM :       1.778538 GB ] [ VIRT MEM :       7.880154 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      20.630723  s ] [ CPU  TIME:    1170.060027  s ] <<<<< ..
 
* Number of generators                                         320
 
.. >>>>> [ RES  MEM :       1.778538 GB ] [ VIRT MEM :       7.880154 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      20.631096  s ] [ CPU  TIME:    1170.086985  s ] <<<<< ..
 
* Number of selectors                                          320
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* Number of tasks                                              320
* Number of fragmented tasks                                     0
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.9304726123809814E-02
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.4511697651   0.162        2.5134208675    0.2269967505      1.0851          
       209   -263.5822241564   0.331E-02    2.5011156587    0.3006034685      2.0880          
       313   -263.5851262934    0.00        2.5072827960    0.3018157274      2.7690          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.778633 GB ] [ VIRT MEM :       7.880154 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      23.418616  s ] [ CPU  TIME:    1356.955395  s ] <<<<< ..
 
* Number of generators                                         320
 
.. >>>>> [ RES  MEM :       1.778633 GB ] [ VIRT MEM :       7.880154 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      23.418985  s ] [ CPU  TIME:    1356.978439  s ] <<<<< ..
 
* Number of selectors                                          320
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.1517234957322331    
 
Summary at N_det =          320
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -262.78043300
# PT2            -0.80469330     0.00000000
# rPT2           -0.61813149     0.00000000
#
# E+PT2        -263.58512629     0.00000000
# E+rPT2       -263.39856449     0.00000000
# ============ =============================
 
 N_det             =          320
 N_states          =            1
 
 * State            1
 < S^2 >         =   2.480996442158209E-002
 E               =   -262.780432998420     
 Variance        =    2.50728279597060     
 PT norm         =   0.549377581816467     
 PT2             =  -0.804693295025404     
 rPT2            =  -0.618131489800784     
 E+PT2            =   -263.585126293446       +/-   0.000000000000000E+000
 E+rPT2           =   -263.398564488221       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1029.81801200205     
 Vee  =    296.273983018632     
 Vecp =   0.000000000000000E+000
 T    =    262.493302899944     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.6335       -263.61290088
    -0.6451       -263.59407331
    -0.6521       -263.60430306
    -0.6597       -263.61458672
    -0.6687       -263.63421417
    -0.6738       -263.69078363
    -0.6768       -263.82526106
 =========== ===================
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.790436 GB ] [ VIRT MEM :       8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      23.693577  s ] [ CPU  TIME:    1376.230380  s ] <<<<< ..
 
* Energy of state    1                              -262.8092766424563    
* S^2 of state    1                                 0.2800418089357063E-01
* Saved determinants                                           640
--------------------------------------------------------------------------------
* Number of unique beta determinants                           220
* Number of unique alpha determinants                          220
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.790436 GB ] [ VIRT MEM :       8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      23.756688  s ] [ CPU  TIME:    1380.257027  s ] <<<<< ..
 
* Number of generators                                         640
 
.. >>>>> [ RES  MEM :       1.790436 GB ] [ VIRT MEM :       8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      23.757056  s ] [ CPU  TIME:    1380.283351  s ] <<<<< ..
 
* Number of selectors                                          640
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -262.8092766424563    
 
.. >>>>> [ RES  MEM :       1.790436 GB ] [ VIRT MEM :       8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      23.762158  s ] [ CPU  TIME:    1380.644090  s ] <<<<< ..
 
* Number of generators                                         640
 
.. >>>>> [ RES  MEM :       1.790436 GB ] [ VIRT MEM :       8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      23.762511  s ] [ CPU  TIME:    1380.669351  s ] <<<<< ..
 
* Number of selectors                                          640
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* Number of tasks                                              640
* Number of fragmented tasks                                     0
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.1277046203613281E-01
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.4116148720   0.184        2.4086064724    0.1981891055      1.4502          
       232   -263.5636010582   0.392E-02    2.4263830125    0.2722688682      2.4595          
       391   -263.5660475971   0.314E-02    2.4384696866    0.2726190257      3.4778          
       538   -263.5679618549   0.253E-02    2.4424872294    0.2733458821      4.5087          
       628   -263.5700483259    0.00        2.4416413492    0.2746815850      5.0742          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.789051 GB ] [ VIRT MEM :       8.013130 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.857827  s ] [ CPU  TIME:    1733.229783  s ] <<<<< ..
 
* Number of generators                                         640
 
.. >>>>> [ RES  MEM :       1.789051 GB ] [ VIRT MEM :       8.013130 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.858201  s ] [ CPU  TIME:    1733.254124  s ] <<<<< ..
 
* Number of selectors                                          640
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.1893458228326700    
 
Summary at N_det =          640
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -262.80927664
# PT2            -0.76077168     0.00000000
# rPT2           -0.59683272     0.00000000
#
# E+PT2        -263.57004833     0.00000000
# E+rPT2       -263.40610937     0.00000000
# ============ =============================
 
 N_det             =          640
 N_states          =            1
 
 * State            1
 < S^2 >         =   2.800418089357063E-002
 E               =   -262.809276642456     
 Variance        =    2.44164134917833     
 PT norm         =   0.524100739349665     
 PT2             =  -0.760771683414984     
 rPT2            =  -0.596832724639090     
 E+PT2            =   -263.570048325871       +/-   0.000000000000000E+000
 E+rPT2           =   -263.406109367095       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1029.81819647477     
 Vee  =    296.230436189709     
 Vecp =   0.000000000000000E+000
 T    =    262.508190557547     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.6181       -263.61753151
    -0.6335       -263.61575349
    -0.6451       -263.60625466
    -0.6521       -263.60920672
    -0.6597       -263.61393489
    -0.6687       -263.62527441
    -0.6738       -263.66079637
 =========== ===================
 
* Number of unique alpha determinants                          363
* Number of unique beta determinants                           363
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.789154 GB ] [ VIRT MEM :       8.013130 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.912246  s ] [ CPU  TIME:    1736.911423  s ] <<<<< ..
 
.. >>>>> [ IO READ: state_following ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.789154 GB ] [ VIRT MEM :       8.013130 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.913228  s ] [ CPU  TIME:    1736.980884  s ] <<<<< ..
 
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.789154 GB ] [ VIRT MEM :       8.013130 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.914528  s ] [ CPU  TIME:    1737.072280  s ] <<<<< ..
 
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.789154 GB ] [ VIRT MEM :       8.013130 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.915277  s ] [ CPU  TIME:    1737.125689  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.789154 GB ] [ VIRT MEM :       8.013130 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.915637  s ] [ CPU  TIME:    1737.151336  s ] <<<<< ..
 

Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                      1280
* Number of threads for diagonalization                         72
* Memory(Gb)                                        0.2894476056098938E-02

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -262.8092773359    0.028017   0.193E-01
   2   -262.8458555235    0.036889   0.169E-02
   3   -262.8462753822    0.036054   0.525E-04
   4   -262.8463287276    0.036566   0.154E-05
   5   -262.8463308713    0.036531   0.795E-07
   6   -262.8463309490    0.036514   0.222E-08
   7   -262.8463309520    0.036514   0.520E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       1.790119 GB ] [ VIRT MEM :       8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.992069  s ] [ CPU  TIME:    1742.625968  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.790119 GB ] [ VIRT MEM :       8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.992477  s ] [ CPU  TIME:    1742.655400  s ] <<<<< ..
 
* Energy of state    1                              -262.8463309519582    
* S^2 of state    1                                 0.3651405264546579E-01
* Saved determinants                                          1280
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.790302 GB ] [ VIRT MEM :       8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      29.071749  s ] [ CPU  TIME:    1747.481066  s ] <<<<< ..
 
* Number of generators                                        1280
 
.. >>>>> [ RES  MEM :       1.790302 GB ] [ VIRT MEM :       8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      29.072127  s ] [ CPU  TIME:    1747.508721  s ] <<<<< ..
 
* Number of selectors                                         1280
* Number of comb teeth                                          57
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -262.8463309519582    
 
.. >>>>> [ RES  MEM :       1.790302 GB ] [ VIRT MEM :       8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      29.082466  s ] [ CPU  TIME:    1748.248061  s ] <<<<< ..
 
* Number of generators                                        1280
 
.. >>>>> [ RES  MEM :       1.790302 GB ] [ VIRT MEM :       8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      29.082841  s ] [ CPU  TIME:    1748.275402  s ] <<<<< ..
 
* Number of selectors                                         1280
* Number of comb teeth                                          57
* pt2_n_tasks_max                                                1
* Number of tasks                                             1280
* Number of fragmented tasks                                     0
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.1970360279083252E-01
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.5536908181   0.543E-03    2.3560426951    0.2444144868      2.4949          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.794140 GB ] [ VIRT MEM :       8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      32.186042  s ] [ CPU  TIME:    1958.849207  s ] <<<<< ..
 
* Number of generators                                        1280
 
.. >>>>> [ RES  MEM :       1.794140 GB ] [ VIRT MEM :       8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      32.186434  s ] [ CPU  TIME:    1958.873755  s ] <<<<< ..
 
* Number of selectors                                         1280
* Number of comb teeth                                          57
* pt2_n_tasks_max                                                1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.2368487206558465    
 
Summary at N_det =         1280
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -262.84633095
# PT2            -0.70756262     0.00018691
# rPT2           -0.56856449     0.00015020
#
# E+PT2        -263.55389357     0.00018691
# E+rPT2       -263.41489544     0.00015020
# ============ =============================
 
 N_det             =         1280
 N_states          =            1
 
 * State            1
 < S^2 >         =   3.651405264546579E-002
 E               =   -262.846330951958     
 Variance        =    2.35675939058362     
 PT norm         =   0.494441156785433     
 PT2             =  -0.707562616437873     
 rPT2            =  -0.568564486571138     
 E+PT2            =   -263.553893568396       +/-   1.869149067132837E-004
 E+rPT2           =   -263.414895438529       +/-   1.501961458944060E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1029.98420129250     
 Vee  =    296.277842216291     
 Vecp =   0.000000000000000E+000
 T    =    262.589735039201     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.5968       -263.59161138
    -0.6181       -263.60180827
    -0.6335       -263.60525965
    -0.6451       -263.60250347
    -0.6521       -263.60464591
    -0.6597       -263.60788262
    -0.6687       -263.61525561
 =========== ===================
 
* Number of unique alpha determinants                          624
* Number of unique beta determinants                           623
 
.. >>>>> [ RES  MEM :       1.794277 GB ] [ VIRT MEM :       8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      32.240575  s ] [ CPU  TIME:    1962.349900  s ] <<<<< ..
 

Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                      2560
* Number of threads for diagonalization                         72
* Memory(Gb)                                        0.5363050848245621E-02

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -262.8463959879    0.036552   0.223E-01
   2   -262.8920665233    0.041471   0.204E-02
   3   -262.8926644551    0.040166   0.629E-04
   4   -262.8927364250    0.040651   0.267E-05
   5   -262.8927404810    0.040574   0.834E-07
   6   -262.8927406073    0.040569   0.211E-08
   7   -262.8927406102    0.040569   0.553E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       1.797855 GB ] [ VIRT MEM :       8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      32.281265  s ] [ CPU  TIME:    1965.212901  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.797855 GB ] [ VIRT MEM :       8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      32.281666  s ] [ CPU  TIME:    1965.241488  s ] <<<<< ..
 
* Energy of state    1                              -262.8927406101769    
* S^2 of state    1                                 0.4056918160896448E-01
* Saved determinants                                          2560
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.797882 GB ] [ VIRT MEM :       8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      32.389561  s ] [ CPU  TIME:    1970.941228  s ] <<<<< ..
 
* Number of generators                                        2560
 
.. >>>>> [ RES  MEM :       1.797882 GB ] [ VIRT MEM :       8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      32.389941  s ] [ CPU  TIME:    1970.968512  s ] <<<<< ..
 
* Number of selectors                                         2560
* Number of comb teeth                                          73
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -262.8927406101769    
 
.. >>>>> [ RES  MEM :       1.798065 GB ] [ VIRT MEM :       8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      32.399078  s ] [ CPU  TIME:    1971.613211  s ] <<<<< ..
 
* Number of generators                                        2560
 
.. >>>>> [ RES  MEM :       1.798065 GB ] [ VIRT MEM :       8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      32.399468  s ] [ CPU  TIME:    1971.640931  s ] <<<<< ..
 
* Number of selectors                                         2560
* Number of comb teeth                                          73
* pt2_n_tasks_max                                                1
* Number of tasks                                             2560
* Number of fragmented tasks                                     0
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.3356702327728271E-01
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.5379621315   0.510E-03    2.2505333281    0.2112790668      4.4203          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.822685 GB ] [ VIRT MEM :       8.056973 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      37.456403  s ] [ CPU  TIME:    2315.133519  s ] <<<<< ..
 
* Number of generators                                        2560
 
.. >>>>> [ RES  MEM :       1.822685 GB ] [ VIRT MEM :       8.056973 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      37.456781  s ] [ CPU  TIME:    2315.158690  s ] <<<<< ..
 
* Number of selectors                                         2560
* Number of comb teeth                                          73
* pt2_n_tasks_max                                                1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.2949384871011029    
 
Summary at N_det =         2560
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -262.89274061
# PT2            -0.64540384     0.00021527
# rPT2           -0.53277231     0.00017770
#
# E+PT2        -263.53814445     0.00021527
# E+rPT2       -263.42551292     0.00017770
# ============ =============================
 
 N_det             =         2560
 N_states          =            1
 
 * State            1
 < S^2 >         =   4.056918160896448E-002
 E               =   -262.892740610177     
 Variance        =    2.24992149884971     
 PT norm         =   0.459789624985011     
 PT2             =  -0.645403841887461     
 rPT2            =  -0.532772312423875     
 E+PT2            =   -263.538144452064       +/-   2.152701921677970E-004
 E+rPT2           =   -263.425512922601       +/-   1.777026888184649E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1030.04945123411     
 Vee  =    296.238247440430     
 Vecp =   0.000000000000000E+000
 T    =    262.648170098447     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.5686       -263.58355589
    -0.5968       -263.58680727
    -0.6181       -263.59304159
    -0.6335       -263.59663372
    -0.6451       -263.59642372
    -0.6521       -263.59834290
    -0.6597       -263.60086676
 =========== ===================
 
* Number of unique alpha determinants                         1078
* Number of unique beta determinants                          1078
 
.. >>>>> [ RES  MEM :       1.822723 GB ] [ VIRT MEM :       8.056973 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      37.524704  s ] [ CPU  TIME:    2319.650713  s ] <<<<< ..
 

Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                      5120
* Number of threads for diagonalization                         72
* Memory(Gb)                                        0.1009931787848473E-01

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -262.8927610433    0.040625   0.248E-01
   2   -262.9491641555    0.045550   0.197E-02
   3   -262.9498473122    0.044205   0.576E-04
   4   -262.9499236671    0.044625   0.223E-05
   5   -262.9499267245    0.044624   0.114E-06
   6   -262.9499268743    0.044612   0.506E-08
   7   -262.9499268816    0.044611   0.235E-09
   8   -262.9499268819    0.044611   0.703E-11
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       1.829666 GB ] [ VIRT MEM :       8.056973 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      37.608995  s ] [ CPU  TIME:    2325.547594  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.828308 GB ] [ VIRT MEM :       8.053066 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      37.609607  s ] [ CPU  TIME:    2325.591364  s ] <<<<< ..
 
* Energy of state    1                              -262.9499268819485    
* S^2 of state    1                                 0.4461051314103327E-01
* Saved determinants                                          5120
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.828968 GB ] [ VIRT MEM :       8.053066 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      37.780466  s ] [ CPU  TIME:    2334.026063  s ] <<<<< ..
 
* Number of generators                                        5120
 
.. >>>>> [ RES  MEM :       1.828968 GB ] [ VIRT MEM :       8.053066 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      37.780865  s ] [ CPU  TIME:    2334.054667  s ] <<<<< ..
 
* Number of selectors                                         5120
* Number of comb teeth                                          90
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -262.9499268819485    
 
.. >>>>> [ RES  MEM :       1.830486 GB ] [ VIRT MEM :       8.053066 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      37.789427  s ] [ CPU  TIME:    2334.659722  s ] <<<<< ..
 
* Number of generators                                        5120
 
.. >>>>> [ RES  MEM :       1.830486 GB ] [ VIRT MEM :       8.053066 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      37.789806  s ] [ CPU  TIME:    2334.686776  s ] <<<<< ..
 
* Number of selectors                                         5120
* Number of comb teeth                                          90
* pt2_n_tasks_max                                                1
* Number of tasks                                             5120
* Number of fragmented tasks                                     0
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.6129341721534729E-01
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.5241467356   0.642E-03    2.1109368575    0.1767776823      8.2896          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.882843 GB ] [ VIRT MEM :       8.096222 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      46.767188  s ] [ CPU  TIME:    2967.869364  s ] <<<<< ..
 
* Number of generators                                        5120
 
.. >>>>> [ RES  MEM :       1.882843 GB ] [ VIRT MEM :       8.096222 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      46.767599  s ] [ CPU  TIME:    2967.898801  s ] <<<<< ..
 
* Number of selectors                                         5120
* Number of comb teeth                                          90
* pt2_n_tasks_max                                                1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.3647393520124050    
 
Summary at N_det =         5120
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -262.94992688
# PT2            -0.57400649     0.00035332
# rPT2           -0.48776455     0.00030023
#
# E+PT2        -263.52393337     0.00035332
# E+rPT2       -263.43769144     0.00030023
# ============ =============================
 
 N_det             =         5120
 N_states          =            1
 
 * State            1
 < S^2 >         =   4.461051314103327E-002
 E               =   -262.949926881948     
 Variance        =    2.10846616567596     
 PT norm         =   0.420488513965968     
 PT2             =  -0.574006491764395     
 rPT2            =  -0.487764553155795     
 E+PT2            =   -263.523933373713       +/-   3.533172708133808E-004
 E+rPT2           =   -263.437691435104       +/-   3.002329123330719E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1030.05499493813     
 Vee  =    296.153649075332     
 Vecp =   0.000000000000000E+000
 T    =    262.681125895800     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.5328       -263.56967416
    -0.5686       -263.57521925
    -0.5968       -263.57916607
    -0.6181       -263.58406364
    -0.6335       -263.58747809
    -0.6451       -263.58844978
    -0.6521       -263.59031632
 =========== ===================
 
* Number of unique alpha determinants                         1843
* Number of unique beta determinants                          1843
 
.. >>>>> [ RES  MEM :       1.883289 GB ] [ VIRT MEM :       8.096222 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      46.836606  s ] [ CPU  TIME:    2972.734739  s ] <<<<< ..
 

Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                     10240
* Number of threads for diagonalization                         72
* Memory(Gb)                                        0.1914940774440765E-01

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -262.9499664724    0.044671   0.271E-01
   2   -263.0175622557    0.047478   0.191E-02
   3   -263.0183736800    0.045834   0.578E-04
   4   -263.0184550723    0.046139   0.162E-05
   5   -263.0184577880    0.046155   0.947E-07
   6   -263.0184579214    0.046154   0.458E-08
   7   -263.0184579283    0.046155   0.213E-09
   8   -263.0184579286    0.046155   0.617E-11
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       1.895844 GB ] [ VIRT MEM :       8.111610 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      47.007717  s ] [ CPU  TIME:    2984.952349  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.891708 GB ] [ VIRT MEM :       8.104721 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      47.008723  s ] [ CPU  TIME:    2985.025115  s ] <<<<< ..
 
* Energy of state    1                              -263.0184579286122    
* S^2 of state    1                                 0.4615453496552952E-01
* Saved determinants                                         10240
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.894852 GB ] [ VIRT MEM :       8.104721 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      47.306501  s ] [ CPU  TIME:    2998.685614  s ] <<<<< ..
 
* Number of generators                                       10240
 
.. >>>>> [ RES  MEM :       1.894852 GB ] [ VIRT MEM :       8.104721 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      47.306902  s ] [ CPU  TIME:    2998.714675  s ] <<<<< ..
 
* Number of selectors                                        10240
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                2
* PT2 Energy denominator                            -263.0184579286122    
 
.. >>>>> [ RES  MEM :       1.890331 GB ] [ VIRT MEM :       8.100132 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      47.317483  s ] [ CPU  TIME:    2999.463145  s ] <<<<< ..
 
* Number of generators                                       10240
 
.. >>>>> [ RES  MEM :       1.890331 GB ] [ VIRT MEM :       8.100132 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      47.317879  s ] [ CPU  TIME:    2999.491575  s ] <<<<< ..
 
* Number of selectors                                        10240
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                2
* Number of tasks                                            10738
* Number of fragmented tasks                                   498
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.1167822659015656    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.5139669316   0.394E-03    1.9431683803    0.1418759007      7.8700          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       2.025906 GB ] [ VIRT MEM :       8.225525 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      56.575184  s ] [ CPU  TIME:    3656.400687  s ] <<<<< ..
 
* Number of generators                                       10240
 
.. >>>>> [ RES  MEM :       2.025906 GB ] [ VIRT MEM :       8.225525 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      56.575589  s ] [ CPU  TIME:    3656.429803  s ] <<<<< ..
 
* Number of selectors                                        10240
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                2
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.4456182770211167    
 
Summary at N_det =        10240
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -263.01845793
# PT2            -0.49513083     0.00036492
# rPT2           -0.43366459     0.00031962
#
# E+PT2        -263.51358876     0.00036492
# E+rPT2       -263.45212252     0.00031962
# ============ =============================
 
 N_det             =        10240
 N_states          =            1
 
 * State            1
 < S^2 >         =   4.615453496552952E-002
 E               =   -263.018457928612     
 Variance        =    1.94167230055749     
 PT norm         =   0.376479511948064     
 PT2             =  -0.495130827487959     
 rPT2            =  -0.433664586750483     
 E+PT2            =   -263.513588756100       +/-   3.649179629908225E-004
 E+rPT2           =   -263.452122515363       +/-   3.196165312936236E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1030.08021890425     
 Vee  =    296.066918081785     
 Vecp =   0.000000000000000E+000
 T    =    262.724549808803     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.4878       -263.56780186
    -0.5328       -263.56856112
    -0.5686       -263.57155543
    -0.5968       -263.57443894
    -0.6181       -263.57797643
    -0.6335       -263.58073829
    -0.6451       -263.58196942
 =========== ===================
 
* Number of unique alpha determinants                         3148
* Number of unique beta determinants                          3148
 
.. >>>>> [ RES  MEM :       2.026779 GB ] [ VIRT MEM :       8.225525 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      56.676827  s ] [ CPU  TIME:    3663.553577  s ] <<<<< ..
 

Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                     20480
* Number of threads for diagonalization                         72
* Memory(Gb)                                        0.3658490255475044E-01

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -263.0184851568    0.046173   0.270E-01
   2   -263.0949290120    0.046320   0.189E-02
   3   -263.0958583823    0.044679   0.570E-04
   4   -263.0959478591    0.044942   0.195E-05
   5   -263.0959510315    0.044946   0.120E-06
   6   -263.0959512051    0.044939   0.503E-08
   7   -263.0959512137    0.044940   0.216E-09
   8   -263.0959512141    0.044940   0.786E-11
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       2.043907 GB ] [ VIRT MEM :       8.249317 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      57.140976  s ] [ CPU  TIME:    3696.646628  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       2.035786 GB ] [ VIRT MEM :       8.235447 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      57.142573  s ] [ CPU  TIME:    3696.761790  s ] <<<<< ..
 
* Energy of state    1                              -263.0959512140945    
* S^2 of state    1                                 0.4494017243603207E-01
* Saved determinants                                         20480
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       2.041088 GB ] [ VIRT MEM :       8.235447 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      57.563576  s ] [ CPU  TIME:    3715.170285  s ] <<<<< ..
 
* Number of generators                                       20480
 
.. >>>>> [ RES  MEM :       2.041088 GB ] [ VIRT MEM :       8.235447 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      57.563999  s ] [ CPU  TIME:    3715.201091  s ] <<<<< ..
 
* Number of selectors                                        20480
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                3
* PT2 Energy denominator                            -263.0959512140945    
 
.. >>>>> [ RES  MEM :       2.031761 GB ] [ VIRT MEM :       8.226166 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      57.575980  s ] [ CPU  TIME:    3716.060793  s ] <<<<< ..
 
* Number of generators                                       20480
 
.. >>>>> [ RES  MEM :       2.031761 GB ] [ VIRT MEM :       8.226166 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      57.576400  s ] [ CPU  TIME:    3716.091168  s ] <<<<< ..
 
* Number of selectors                                        20480
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                3
* Number of tasks                                            21966
* Number of fragmented tasks                                   743
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.2277225911617279    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.5091758369   0.999E-03    1.7406292966    0.1093792730     10.5245          
         8   -263.5077727066   0.763E-03    1.7310318921    0.1091747459     13.1969          
         9   -263.5080694089   0.737E-03    1.7316136343    0.1092915586     14.8611          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       2.267410 GB ] [ VIRT MEM :       8.437012 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      73.732882  s ] [ CPU  TIME:    4866.069502  s ] <<<<< ..
 
* Number of generators                                       20480
 
.. >>>>> [ RES  MEM :       2.267410 GB ] [ VIRT MEM :       8.437012 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      73.733316  s ] [ CPU  TIME:    4866.100268  s ] <<<<< ..
 
* Number of selectors                                        20480
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                3
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.5341204354002693    
 
Summary at N_det =        20480
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -263.09595121
# PT2            -0.41226584     0.00058022
# rPT2           -0.37164076     0.00052304
#
# E+PT2        -263.50821705     0.00058022
# E+rPT2       -263.46759197     0.00052304
# ============ =============================
 
 N_det             =        20480
 N_states          =            1
 
 * State            1
 < S^2 >         =   4.494017243603207E-002
 E               =   -263.095951214094     
 Variance        =    1.73265717540732     
 PT norm         =   0.330624812120226     
 PT2             =  -0.412265840492063     
 rPT2            =  -0.371640760823351     
 E+PT2            =   -263.508217054587       +/-   5.802177061484246E-004
 E+rPT2           =   -263.467591974918       +/-   5.230424851566897E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1030.03139348663     
 Vee  =    295.928290415901     
 Vecp =   0.000000000000000E+000
 T    =    262.736858771584     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.4337       -263.56028348
    -0.4878       -263.56336772
    -0.5328       -263.56503664
    -0.5686       -263.56740987
    -0.5968       -263.56974371
    -0.6181       -263.57245403
    -0.6335       -263.57469586
 =========== ===================
 
* Number of unique alpha determinants                         5528
* Number of unique beta determinants                          5527
 
.. >>>>> [ RES  MEM :       2.270538 GB ] [ VIRT MEM :       8.437012 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      73.925157  s ] [ CPU  TIME:    4879.689053  s ] <<<<< ..
 

Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                     40960
* Number of threads for diagonalization                         72
* Memory(Gb)                                        0.7077643647789955E-01

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -263.0959527220    0.044942   0.259E-01
   2   -263.1771631259    0.040553   0.157E-02
   3   -263.1780722735    0.039091   0.499E-04
   4   -263.1781586408    0.039213   0.117E-05
   5   -263.1781609259    0.039205   0.619E-07
   6   -263.1781610293    0.039198   0.260E-08
   7   -263.1781610340    0.039198   0.102E-09
   8   -263.1781610342    0.039198   0.450E-11
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       2.306774 GB ] [ VIRT MEM :       8.488293 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      75.102972  s ] [ CPU  TIME:    4964.226191  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       2.290497 GB ] [ VIRT MEM :       8.460453 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      75.105551  s ] [ CPU  TIME:    4964.411934  s ] <<<<< ..
 
* Energy of state    1                              -263.1781610341677    
* S^2 of state    1                                 0.3919842182695658E-01
* Saved determinants                                         40960
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       2.274948 GB ] [ VIRT MEM :       8.442703 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      75.782290  s ] [ CPU  TIME:    4992.951792  s ] <<<<< ..
 
* Number of generators                                       40960
 
.. >>>>> [ RES  MEM :       2.274948 GB ] [ VIRT MEM :       8.442703 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      75.782788  s ] [ CPU  TIME:    4992.987828  s ] <<<<< ..
 
* Number of selectors                                        40960
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                5
* PT2 Energy denominator                            -263.1781610341677    
 
.. >>>>> [ RES  MEM :       2.275379 GB ] [ VIRT MEM :       8.442703 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      75.797388  s ] [ CPU  TIME:    4994.035758  s ] <<<<< ..
 
* Number of generators                                       40960
 
.. >>>>> [ RES  MEM :       2.275379 GB ] [ VIRT MEM :       8.442703 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      75.797877  s ] [ CPU  TIME:    4994.071300  s ] <<<<< ..
 
* Number of selectors                                        40960
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                5
* Number of tasks                                            58193
* Number of fragmented tasks                                 14017
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.4496032416820526    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.5090309468   0.129E-02    1.5060022776    0.0805021947     12.9315          
         6   -263.5097516545   0.745E-03    1.5157923885    0.0804834679     14.9718          
         7   -263.5106296863   0.111E-02    1.5218472506    0.0806052490     18.3806          
        10   -263.5114097794   0.959E-03    1.5244043331    0.0808258170     19.5080          
        12   -263.5116704562   0.863E-03    1.5247874134    0.0809108976     20.9331          
        13   -263.5112424268   0.905E-03    1.5223139723    0.0808329545     24.6027          
        18   -263.5108828021   0.712E-03    1.5201597497    0.0807545536     26.9665          
        19   -263.5110010078   0.684E-03    1.5205283096    0.0807844673     31.5377          
        24   -263.5107933060   0.563E-03    1.5190247298    0.0807555189     33.5313          
        26   -263.5105759049   0.540E-03    1.5172732638    0.0807379331     35.2176          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       2.552708 GB ] [ VIRT MEM :       8.664261 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     113.374507  s ] [ CPU  TIME:    7673.706050  s ] <<<<< ..
 
* Number of generators                                       40960
 
.. >>>>> [ RES  MEM :       2.552708 GB ] [ VIRT MEM :       8.664261 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     113.374993  s ] [ CPU  TIME:    7673.741563  s ] <<<<< ..
 
* Number of selectors                                        40960
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                5
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.6230014923353778    
 
Summary at N_det =        40960
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -263.17816103
# PT2            -0.33241487     0.00054031
# rPT2           -0.30758139     0.00049994
#
# E+PT2        -263.51057590     0.00054031
# E+rPT2       -263.48574242     0.00049994
# ============ =============================
 
 N_det             =        40960
 N_states          =            1
 
 * State            1
 < S^2 >         =   3.919842182695658E-002
 E               =   -263.178161034168     
 Variance        =    1.51727326383450     
 PT norm         =   0.284144211794619     
 PT2             =  -0.332414870720156     
 rPT2            =  -0.307581385403736     
 E+PT2            =   -263.510575904888       +/-   5.403063886732660E-004
 E+rPT2           =   -263.485742419571       +/-   4.999420970866200E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1030.09170503958     
 Vee  =    295.839290058140     
 Vecp =   0.000000000000000E+000
 T    =    262.803960862217     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.3716       -263.57289186
    -0.4337       -263.56743604
    -0.4878       -263.56682920
    -0.5328       -263.56698927
    -0.5686       -263.56807139
    -0.5968       -263.56942918
    -0.6181       -263.57118680
 =========== ===================
 
* Number of unique alpha determinants                        10259
* Number of unique beta determinants                         10257
 
.. >>>>> [ RES  MEM :       2.555923 GB ] [ VIRT MEM :       8.664261 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     113.912233  s ] [ CPU  TIME:    7712.268581  s ] <<<<< ..
 

Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                     81920
* Number of threads for diagonalization                         72
* Memory(Gb)                                        0.1390738338232040    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -263.1781638174    0.039204   0.229E-01
   2   -263.2579424979    0.028816   0.122E-02
   3   -263.2587740443    0.027702   0.486E-04
   4   -263.2588608660    0.027663   0.160E-05
   5   -263.2588638869    0.027635   0.132E-06
   6   -263.2588641125    0.027625   0.696E-08
   7   -263.2588641255    0.027626   0.281E-09
   8   -263.2588641260    0.027627   0.952E-11
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       2.624676 GB ] [ VIRT MEM :       8.766811 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     117.814172  s ] [ CPU  TIME:    7992.492831  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       2.591717 GB ] [ VIRT MEM :       8.711140 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     117.819039  s ] [ CPU  TIME:    7992.842957  s ] <<<<< ..
 
* Energy of state    1                              -263.2588641260304    
* S^2 of state    1                                 0.2762715533114309E-01
* Saved determinants                                         81920
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       2.561165 GB ] [ VIRT MEM :       8.674026 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     119.015997  s ] [ CPU  TIME:    8039.397543  s ] <<<<< ..
 
* Number of generators                                       81920
 
.. >>>>> [ RES  MEM :       2.561165 GB ] [ VIRT MEM :       8.674026 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     119.016560  s ] [ CPU  TIME:    8039.438153  s ] <<<<< ..
 
* Number of selectors                                        81920
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                9
* PT2 Energy denominator                            -263.2588641260304    
 
.. >>>>> [ RES  MEM :       2.569477 GB ] [ VIRT MEM :       8.683815 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     119.043111  s ] [ CPU  TIME:    8041.344741  s ] <<<<< ..
 
* Number of generators                                       81920
 
.. >>>>> [ RES  MEM :       2.569477 GB ] [ VIRT MEM :       8.683815 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     119.043689  s ] [ CPU  TIME:    8041.386553  s ] <<<<< ..
 
* Number of selectors                                        81920
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                9
* Number of tasks                                           137762
* Number of fragmented tasks                                 23466
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.8933645427227020    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.5156563160   0.273E-02    1.2844146399    0.0566475786     14.1439          
         4   -263.5143092487   0.243E-02    1.2743883610    0.0565016350     16.0001          
         5   -263.5148654690   0.193E-02    1.2807995959    0.0564763380     20.1724          
         6   -263.5145760113   0.158E-02    1.2765980844    0.0565021429     25.3780          
         9   -263.5147704964   0.111E-02    1.2760322770    0.0565819094     26.9298          
        10   -263.5150911963   0.104E-02    1.2767009799    0.0566807561     28.7575          
        12   -263.5152448391   0.863E-03    1.2771688666    0.0567189065     35.0889          
        13   -263.5151877311   0.795E-03    1.2757005836    0.0567501205     40.8918          
        18   -263.5148914785   0.700E-03    1.2744690567    0.0566720562     42.2279          
        19   -263.5149425993   0.663E-03    1.2741623547    0.0567043904     44.5231          
        20   -263.5148790638   0.632E-03    1.2730792270    0.0567187178     46.6706          
        21   -263.5145906372   0.668E-03    1.2713982181    0.0566582427     49.5429          
        24   -263.5143924973   0.602E-03    1.2706177433    0.0566061157     52.1868          
        25   -263.5142194929   0.603E-03    1.2699019357    0.0565648514     54.6498          
        27   -263.5142538699   0.558E-03    1.2701084400    0.0565702726     60.8148          
        29   -263.5143800064   0.504E-03    1.2710953871    0.0565933892     66.6500          
        33   -263.5146615952   0.477E-03    1.2725781318    0.0566591234     67.9802          
        34   -263.5146042997   0.466E-03    1.2721729392    0.0566521712     71.8321          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       3.271126 GB ] [ VIRT MEM :       9.282093 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     193.167229  s ] [ CPU  TIME:   13323.730404  s ] <<<<< ..
 
* Number of generators                                       81920
 
.. >>>>> [ RES  MEM :       3.271126 GB ] [ VIRT MEM :       9.282093 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     193.167813  s ] [ CPU  TIME:   13323.772033  s ] <<<<< ..
 
* Number of selectors                                        81920
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                9
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.7088132982597020    
 
Summary at N_det =        81920
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -263.25886413
# PT2            -0.25565860     0.00045149
# rPT2           -0.24196252     0.00042730
#
# E+PT2        -263.51452273     0.00045149
# E+rPT2       -263.50082665     0.00042730
# ============ =============================
 
 N_det             =        81920
 N_states          =            1
 
 * State            1
 < S^2 >         =   2.762715533114309E-002
 E               =   -263.258864126030     
 Variance        =    1.27228372944487     
 PT norm         =   0.237916234010350     
 PT2             =  -0.255658601319151     
 rPT2            =  -0.241962522191868     
 E+PT2            =   -263.514522727350       +/-   4.514877938882761E-004
 E+rPT2           =   -263.500826648222       +/-   4.273008018677068E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1030.15313493469     
 Vee  =    295.753269754278     
 Vecp =   0.000000000000000E+000
 T    =    262.870707969324     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.3076       -263.55644812
    -0.3716       -263.56338293
    -0.4337       -263.56360123
    -0.4878       -263.56415358
    -0.5328       -263.56472083
    -0.5686       -263.56570647
    -0.5968       -263.56683464
 =========== ===================
 
* Number of unique beta determinants                         20359
* Number of unique alpha determinants                        20352
 
.. >>>>> [ RES  MEM :       3.261917 GB ] [ VIRT MEM :       9.267006 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     195.199228  s ] [ CPU  TIME:   13469.400991  s ] <<<<< ..
 

Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                    163840
* Number of threads for diagonalization                         72
* Memory(Gb)                                        0.2775533795356750    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -263.2588644764    0.027627   0.172E-01
   2   -263.3257908179    0.014829   0.698E-03
   3   -263.3263720310    0.014273   0.414E-04
   4   -263.3264425766    0.014207   0.124E-05
   5   -263.3264449093    0.014184   0.922E-07
   6   -263.3264450807    0.014176   0.459E-08
   7   -263.3264450902    0.014175   0.190E-09
   8   -263.3264450907    0.014176   0.602E-11
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       3.399071 GB ] [ VIRT MEM :       9.471119 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     210.187653  s ] [ CPU  TIME:   14540.938367  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       3.333252 GB ] [ VIRT MEM :       9.360271 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     210.209562  s ] [ CPU  TIME:   14542.512454  s ] <<<<< ..
 
* Energy of state    1                              -263.3264450906520    
* S^2 of state    1                                 0.1417566821504887E-01
* Saved determinants                                        163840
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       3.262169 GB ] [ VIRT MEM :       9.286537 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     212.393093  s ] [ CPU  TIME:   14604.844252  s ] <<<<< ..
 
* Number of generators                                      163840
 
.. >>>>> [ RES  MEM :       3.262169 GB ] [ VIRT MEM :       9.286537 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     212.393910  s ] [ CPU  TIME:   14604.903251  s ] <<<<< ..
 
* Number of selectors                                       163840
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               17
* PT2 Energy denominator                            -263.3264450906520    
 
.. >>>>> [ RES  MEM :       3.276367 GB ] [ VIRT MEM :       9.301079 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     212.446676  s ] [ CPU  TIME:   14608.692325  s ] <<<<< ..
 
* Number of generators                                      163840
 
.. >>>>> [ RES  MEM :       3.276367 GB ] [ VIRT MEM :       9.301079 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     212.447456  s ] [ CPU  TIME:   14608.748618  s ] <<<<< ..
 
* Number of selectors                                       163840
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               17
* Number of tasks                                           294133
* Number of fragmented tasks                                 35384
* Number of threads for PT2                                     72
* Memory (Gb)                                        1.780887144804001    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.5208432294   0.328E-03    1.0537684754    0.0392392748     28.6871          
         4   -263.5220099384   0.135E-02    1.0624102386    0.0393929653     31.2763          
         5   -263.5212588153   0.130E-02    1.0582322284    0.0392383238     35.6371          
         6   -263.5213010321   0.105E-02    1.0578465252    0.0392977343     37.7958          
         7   -263.5219801311   0.113E-02    1.0624159432    0.0394450861     40.0647          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       4.084930 GB ] [ VIRT MEM :       9.936569 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     259.172926  s ] [ CPU  TIME:   17894.950429  s ] <<<<< ..
 
* Number of generators                                      163840
 
.. >>>>> [ RES  MEM :       4.084930 GB ] [ VIRT MEM :       9.936569 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     259.173699  s ] [ CPU  TIME:   17895.005395  s ] <<<<< ..
 
* Number of selectors                                       163840
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               17
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.7772962640354952    
 
Summary at N_det =       163840
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -263.32644509
# PT2            -0.19553504     0.00112746
# rPT2           -0.18811483     0.00108467
#
# E+PT2        -263.52198013     0.00112746
# E+rPT2       -263.51455993     0.00108467
# ============ =============================
 
 N_det             =       163840
 N_states          =            1
 
 * State            1
 < S^2 >         =   1.417566821504887E-002
 E               =   -263.326445090652     
 Variance        =    1.06241594319131     
 PT norm         =   0.198607870063269     
 PT2             =  -0.195535040437405     
 rPT2            =  -0.188114834599159     
 E+PT2            =   -263.521980131089       +/-   1.127459191098864E-003
 E+rPT2           =   -263.514559925251       +/-   1.084674126828737E-003
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1030.21356225415     
 Vee  =    295.691735216511     
 Vecp =   0.000000000000000E+000
 T    =    262.925088861931     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.2420       -263.56253660
    -0.3076       -263.55958827
    -0.3716       -263.56240282
    -0.4337       -263.56277934
    -0.4878       -263.56328625
    -0.5328       -263.56378623
    -0.5686       -263.56456010
 =========== ===================
 
* Number of unique beta determinants                         44490
* Number of unique alpha determinants                        44565
 
.. >>>>> [ RES  MEM :       3.768902 GB ] [ VIRT MEM :       9.607338 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     266.789351  s ] [ CPU  TIME:   18441.461962  s ] <<<<< ..
 

Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                    327680
* Number of threads for diagonalization                         72
* Memory(Gb)                                        0.5663468167185783    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -263.3264451997    0.014175   0.981E-02
   2   -263.3677997774    0.004151   0.250E-03
   3   -263.3681232421    0.003964   0.334E-04
   4   -263.3681614981    0.003950   0.179E-05
   5   -263.3681647020    0.003956   0.224E-06
   6   -263.3681650912    0.003956   0.120E-07
   7   -263.3681651159    0.003956   0.552E-09
   8   -263.3681651172    0.003957   0.272E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       4.046593 GB ] [ VIRT MEM :      10.012970 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     325.401291  s ] [ CPU  TIME:   22609.423247  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       3.768314 GB ] [ VIRT MEM :       9.645283 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     325.439430  s ] [ CPU  TIME:   22612.163372  s ] <<<<< ..
 
* Energy of state    1                              -263.3681651172334    
* S^2 of state    1                                 0.3956515901879416E-02
* Saved determinants                                        327680
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       3.771049 GB ] [ VIRT MEM :       9.645283 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     329.660912  s ] [ CPU  TIME:   22704.523487  s ] <<<<< ..
 
* Number of generators                                      327680
 
.. >>>>> [ RES  MEM :       3.771049 GB ] [ VIRT MEM :       9.645283 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     329.662063  s ] [ CPU  TIME:   22704.605345  s ] <<<<< ..
 
* Number of selectors                                       327680
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               33
* PT2 Energy denominator                            -263.3681651172334    
 
.. >>>>> [ RES  MEM :       3.810070 GB ] [ VIRT MEM :       9.685329 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     329.779087  s ] [ CPU  TIME:   22712.892287  s ] <<<<< ..
 
* Number of generators                                      327680
 
.. >>>>> [ RES  MEM :       3.810070 GB ] [ VIRT MEM :       9.685329 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     329.780213  s ] [ CPU  TIME:   22712.972472  s ] <<<<< ..
 
* Number of selectors                                       327680
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               33
* Number of tasks                                           568048
* Number of fragmented tasks                                 45406
* Number of threads for PT2                                     72
* Memory (Gb)                                        3.555932348966599    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.5262315251   0.108E-02    0.9177789622    0.0295710371     66.1995          
         4   -263.5271541591   0.124E-02    0.9185719500    0.0299567455     71.9332          
         5   -263.5262733707   0.132E-02    0.9151628325    0.0297485040     76.2739          
         6   -263.5269088360   0.126E-02    0.9191021899    0.0298769894     83.3645          
         7   -263.5277144238   0.135E-02    0.9207331745    0.0301339295     86.1633          
         8   -263.5279841277   0.122E-02    0.9240210141    0.0301402013    105.0800          
        10   -263.5281348222   0.100E-02    0.9252086232    0.0301642860    107.6761          
        12   -263.5278815852   0.974E-03    0.9225452401    0.0301393160    120.8581          
        14   -263.5277388044   0.838E-03    0.9215484947    0.0301085033    138.9802          
        17   -263.5274534074   0.747E-03    0.9205365720    0.0300334407    144.5181          
        18   -263.5274616543   0.690E-03    0.9209757819    0.0300086619    175.1151          
        22   -263.5269671417   0.618E-03    0.9175154385    0.0299395235    176.2213          
        23   -263.5266342940   0.680E-03    0.9153495883    0.0298875197    177.9649          
        24   -263.5267707268   0.665E-03    0.9162031947    0.0299144075    185.6109          
        25   -263.5266460091   0.650E-03    0.9157465311    0.0298819409    187.2971          
        26   -263.5267363599   0.631E-03    0.9162042936    0.0298948265    188.3264          
        27   -263.5267389685   0.607E-03    0.9155757909    0.0299131374    197.2441          
        28   -263.5268554454   0.596E-03    0.9166892861    0.0299262632    216.9171          
        29   -263.5268478861   0.575E-03    0.9168766570    0.0299130913    222.2818          
        30   -263.5272065598   0.609E-03    0.9193890230    0.0299592862    223.8111          
        32   -263.5274664094   0.647E-03    0.9210020062    0.0300049208    238.2117          
        33   -263.5275142388   0.628E-03    0.9214983422    0.0300078891    239.6691          
        34   -263.5273893677   0.622E-03    0.9209788756    0.0299777852    243.7832          
        36   -263.5273207067   0.591E-03    0.9194814350    0.0300008697    261.0304          
        40   -263.5272515464   0.520E-03    0.9202568213    0.0299518706    270.0641          
        41   -263.5271977872   0.510E-03    0.9198495138    0.0299475618    276.2652          
        42   -263.5272700931   0.503E-03    0.9205833837    0.0299569962    282.3611          
        43   -263.5273724613   0.502E-03    0.9213139032    0.0299772761    295.4121          
        44   -263.5273231590   0.493E-03    0.9210181643    0.0299656210    298.0201          
        46   -263.5273198934   0.475E-03    0.9207262283    0.0299737959    299.5901          
        47   -263.5272735352   0.467E-03    0.9202685529    0.0299689568    307.0865          
        48   -263.5273603944   0.469E-03    0.9206440436    0.0299929764    308.8251          
        49   -263.5273765921   0.459E-03    0.9207576442    0.0299949937    320.3349          
        50   -263.5273300314   0.452E-03    0.9205314813    0.0299838892    325.4651          
        51   -263.5275046378   0.477E-03    0.9216140469    0.0300149145    332.2871          
        53   -263.5273355996   0.498E-03    0.9207086719    0.0299821851    338.3922          
        55   -263.5273737758   0.481E-03    0.9209659984    0.0299881341    349.9096          
        56   -263.5273876829   0.472E-03    0.9210750358    0.0299896793    353.4394          
        59   -263.5274130922   0.453E-03    0.9211517671    0.0299997675    361.7781          
        60   -263.5275056777   0.455E-03    0.9218811438    0.0300143350    364.8793          
        61   -263.5276711746   0.453E-03    0.9225719487    0.0300599860    368.5261          
        63   -263.5276688569   0.439E-03    0.9225099553    0.0300628023    384.7161          
        68   -263.5277804407   0.413E-03    0.9231996437    0.0300818873    393.8890          
        69   -263.5278532020   0.413E-03    0.9236379345    0.0300956412    400.8032          
        71   -263.5278559659   0.392E-03    0.9239552791    0.0300931470    409.8311          
        75   -263.5278188261   0.372E-03    0.9238070962    0.0300822951    413.7986          
        76   -263.5277436451   0.375E-03    0.9233072453    0.0300718516    423.3371          
        77   -263.5277244793   0.370E-03    0.9233715070    0.0300652321    426.4162          
        78   -263.5276642042   0.371E-03    0.9230152851    0.0300549589    430.3083          
        79   -263.5276303777   0.367E-03    0.9227908446    0.0300507740    435.2462          
        80   -263.5276094684   0.363E-03    0.9224331002    0.0300530065    436.6534          
        81   -263.5275887185   0.359E-03    0.9223227928    0.0300494473    441.8691          
        82   -263.5275778331   0.355E-03    0.9223777433    0.0300431238    451.2685          
        84   -263.5275076576   0.351E-03    0.9216645497    0.0300380831    454.5041          
        86   -263.5275303715   0.337E-03    0.9218835459    0.0300399498    469.9989          
        89   -263.5275345527   0.325E-03    0.9219505732    0.0300385706    476.3959          
        90   -263.5275439526   0.322E-03    0.9218840820    0.0300439607    478.4838          
        91   -263.5275341280   0.318E-03    0.9216941660    0.0300445394    482.5036          
        92   -263.5275631341   0.316E-03    0.9218407975    0.0300491582    484.4036          
        93   -263.5275347738   0.314E-03    0.9216540312    0.0300441319    486.4465          
        94   -263.5275357490   0.311E-03    0.9216967027    0.0300429151    494.7386          
        95   -263.5275434362   0.307E-03    0.9216771462    0.0300458260    500.6404          
        97   -263.5276192331   0.306E-03    0.9223807106    0.0300537576    510.9033          
       101   -263.5276158851   0.295E-03    0.9224230818    0.0300498380    517.3580          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       4.095650 GB ] [ VIRT MEM :       9.619366 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     848.742613  s ] [ CPU  TIME:   59832.512778  s ] <<<<< ..
 
* Number of generators                                      327680
 
.. >>>>> [ RES  MEM :       4.095650 GB ] [ VIRT MEM :       9.619366 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     848.743745  s ] [ CPU  TIME:   59832.594504  s ] <<<<< ..
 
* Number of selectors                                       327680
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               33
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.8184633445404477    
 
Summary at N_det =       327680
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -263.36816512
# PT2            -0.15953885     0.00028417
# rPT2           -0.15488236     0.00027588
#
# E+PT2        -263.52770397     0.00028417
# E+rPT2       -263.52304748     0.00027588
# ============ =============================
 
 N_det             =       327680
 N_states          =            1
 
 * State            1
 < S^2 >         =   3.956515901879416E-003
 E               =   -263.368165117233     
 Variance        =   0.922906802206850     
 PT norm         =   0.173391797476211     
 PT2             =  -0.159538854223943     
 rPT2            =  -0.154882360140866     
 E+PT2            =   -263.527703971457       +/-   2.841699791385770E-004
 E+rPT2           =   -263.523047477374       +/-   2.758758502075183E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1030.26515780608     
 Vee  =    295.661860939309     
 Vecp =   0.000000000000000E+000
 T    =    262.964838664479     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1881       -263.56260433
    -0.2420       -263.56256482
    -0.3076       -263.56063905
    -0.3716       -263.56226608
    -0.4337       -263.56256063
    -0.4878       -263.56296171
    -0.5328       -263.56336878
 =========== ===================
 
* Number of unique beta determinants                         94961
* Number of unique alpha determinants                        95482
 
.. >>>>> [ RES  MEM :       4.269814 GB ] [ VIRT MEM :       9.787163 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     873.108649  s ] [ CPU  TIME:   61574.603422  s ] <<<<< ..
 

Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                    655360
* Number of threads for diagonalization                         72
* Memory(Gb)                                         1.151333849877119    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -263.3681651894    0.003956   0.313E-02
   2   -263.3812824515    0.001792   0.484E-03
   3   -263.3818435332    0.001869   0.680E-04
   4   -263.3820587106    0.002103   0.285E-04
   5   -263.3820992309    0.002134   0.870E-06
   6   -263.3821014492    0.002113   0.993E-07
   7   -263.3821016736    0.002103   0.968E-08
   8   -263.3821016967    0.002102   0.145E-08
   9   -263.3821016993    0.002102   0.122E-09
  10   -263.3821016996    0.002102   0.748E-11
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       4.858959 GB ] [ VIRT MEM :      10.488186 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    1109.382932  s ] [ CPU  TIME:   78294.910257  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       4.243744 GB ] [ VIRT MEM :       9.754288 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    1109.459526  s ] [ CPU  TIME:   78299.330589  s ] <<<<< ..
 
* Energy of state    1                              -263.3821016996118    
* S^2 of state    1                                 0.2102154397191582E-02
* Saved determinants                                        655360
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       4.243683 GB ] [ VIRT MEM :       9.750458 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    1120.298272  s ] [ CPU  TIME:   78461.966667  s ] <<<<< ..
 
* Number of generators                                      655357
 
.. >>>>> [ RES  MEM :       4.243683 GB ] [ VIRT MEM :       9.750458 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    1120.300131  s ] [ CPU  TIME:   78462.098752  s ] <<<<< ..
 
* Number of selectors                                       655357
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               66
* PT2 Energy denominator                            -263.3821016996118    
 
.. >>>>> [ RES  MEM :       4.321575 GB ] [ VIRT MEM :       9.829079 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    1120.594612  s ] [ CPU  TIME:   78483.129086  s ] <<<<< ..
 
* Number of generators                                      655357
 
.. >>>>> [ RES  MEM :       4.321575 GB ] [ VIRT MEM :       9.829079 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    1120.596457  s ] [ CPU  TIME:   78483.261985  s ] <<<<< ..
 
* Number of selectors                                       655357
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               66
* Number of tasks                                          1131998
* Number of fragmented tasks                                 49805
* Number of threads for PT2                                     72
* Memory (Gb)                                        7.106059452109039    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.5330353645   0.134E-02    0.9038094143    0.0273080208    121.5309          
         4   -263.5311594034   0.224E-02    0.8839111631    0.0272515812    123.1069          
         5   -263.5303970721   0.191E-02    0.8790856535    0.0271277274    175.9548          
         7   -263.5304660625   0.182E-02    0.8771965662    0.0271821556    191.3608          
         9   -263.5301433422   0.151E-02    0.8737131179    0.0271452073    196.9489          
        10   -263.5301028131   0.135E-02    0.8739632728    0.0271226507    209.0681          
        11   -263.5302684976   0.123E-02    0.8762538959    0.0271213846    219.3487          
        12   -263.5305873272   0.117E-02    0.8790159535    0.0271497586    253.1100          
        13   -263.5303968943   0.109E-02    0.8782630730    0.0271029519    278.5087          
        16   -263.5300691558   0.897E-03    0.8751566039    0.0270783737    284.9137          
        17   -263.5302190795   0.855E-03    0.8760468204    0.0271018127    303.6198          
        18   -263.5300046796   0.835E-03    0.8755857844    0.0270489640    317.8207          
        20   -263.5300037473   0.821E-03    0.8776388838    0.0269848934    323.8738          
        22   -263.5295237549   0.827E-03    0.8742747953    0.0269224240    350.5803          
        23   -263.5298024531   0.839E-03    0.8765675810    0.0269547979    371.4237          
        25   -263.5294766025   0.827E-03    0.8745849035    0.0269011717    418.2337          
        28   -263.5295232087   0.747E-03    0.8738930370    0.0269524046    429.1357          
        29   -263.5295147385   0.720E-03    0.8735793516    0.0269558590    430.7937          
        30   -263.5298421123   0.770E-03    0.8755518591    0.0270122651    441.8167          
        32   -263.5298452892   0.709E-03    0.8750189582    0.0270321474    457.2321          
        33   -263.5302829198   0.817E-03    0.8780813527    0.0271036486    476.7188          
        34   -263.5303223600   0.793E-03    0.8781028123    0.0271118828    500.0827          
        37   -263.5303047802   0.730E-03    0.8777723093    0.0271146725    509.7137          
        38   -263.5304972877   0.737E-03    0.8789266992    0.0271452135    526.9907          
        40   -263.5306258381   0.705E-03    0.8804201280    0.0271501330    554.4136          
        41   -263.5305933160   0.688E-03    0.8801584985    0.0271472592    563.8902          
        43   -263.5307549582   0.619E-03    0.8811831817    0.0271879162    589.3981          
        47   -263.5306873943   0.583E-03    0.8806975178    0.0271808323    606.4998          
        48   -263.5307579322   0.575E-03    0.8809083799    0.0271963798    612.9983          
        49   -263.5307580504   0.563E-03    0.8807939988    0.0271995578    626.8306          
        50   -263.5306570921   0.560E-03    0.8798713035    0.0271935762    650.1857          
        52   -263.5307273710   0.561E-03    0.8798581980    0.0272243755    659.4617          
        54   -263.5307678238   0.546E-03    0.8806055195    0.0272187154    675.0582          
        55   -263.5307732898   0.536E-03    0.8809546784    0.0272113876    685.4827          
        58   -263.5308168167   0.509E-03    0.8816557641    0.0272066503    692.2697          
        59   -263.5307340517   0.507E-03    0.8809706883    0.0271951137    711.2057          
        61   -263.5307269221   0.508E-03    0.8808986752    0.0271989726    724.9047          
        62   -263.5308897650   0.507E-03    0.8817315302    0.0272344546    729.7497          
        64   -263.5309529050   0.495E-03    0.8820652452    0.0272452937    734.7317          
        67   -263.5309632026   0.480E-03    0.8821552925    0.0272476957    758.5414          
        69   -263.5309307875   0.467E-03    0.8817622876    0.0272464510    799.4960          
        74   -263.5307999647   0.443E-03    0.8810194598    0.0272230310    805.8447          
        75   -263.5307690142   0.438E-03    0.8806886929    0.0272222604    826.6079          
        76   -263.5307152085   0.436E-03    0.8800902917    0.0272192236    829.3939          
        78   -263.5307191293   0.425E-03    0.8797491631    0.0272304324    850.6567          
        79   -263.5307140779   0.419E-03    0.8796966582    0.0272299074    853.8167          
        80   -263.5306567211   0.410E-03    0.8793956528    0.0272158462    856.0610          
        82   -263.5306784336   0.400E-03    0.8796470359    0.0272138684    864.4367          
        83   -263.5307643491   0.404E-03    0.8801749788    0.0272299512    891.4737          
        85   -263.5307373107   0.399E-03    0.8799384583    0.0272272961    904.2557          
        86   -263.5307684255   0.396E-03    0.8800863689    0.0272340938    917.5657          
        88   -263.5308529361   0.392E-03    0.8807729228    0.0272444197    920.9208          
        90   -263.5308399111   0.384E-03    0.8806596257    0.0272423783    941.3337          
        91   -263.5308472982   0.380E-03    0.8806586566    0.0272450860    946.7588          
        93   -263.5308838387   0.374E-03    0.8809673352    0.0272521577    960.7248          
        96   -263.5308696952   0.377E-03    0.8811237399    0.0272393107    983.4929          
        97   -263.5308081788   0.378E-03    0.8806911244    0.0272294158    994.0367          
       100   -263.5307324514   0.370E-03    0.8801686062    0.0272179865    995.7718          
       103   -263.5305950145   0.370E-03    0.8792237026    0.0271974530   1004.6497          
       104   -263.5305540283   0.368E-03    0.8789425150    0.0271907422   1018.0057          
       105   -263.5305440549   0.365E-03    0.8787176359    0.0271941009   1038.2137          
       107   -263.5305143026   0.359E-03    0.8785783788    0.0271879979   1054.4687          
       111   -263.5305998320   0.350E-03    0.8792755671    0.0271990295   1067.4567          
       112   -263.5305740555   0.348E-03    0.8791277325    0.0271954097   1079.3322          
       114   -263.5306217045   0.344E-03    0.8792401363    0.0272076820   1099.0777          
       116   -263.5306174600   0.340E-03    0.8793860936    0.0272037756   1103.9822          
       117   -263.5306108955   0.337E-03    0.8793184067    0.0272029194   1107.7727          
       118   -263.5305955258   0.335E-03    0.8791751943    0.0272020810   1116.2180          
       120   -263.5305885828   0.329E-03    0.8792668729    0.0271980816   1122.9973          
       123   -263.5305978854   0.321E-03    0.8795006064    0.0271946525   1151.1097          
       125   -263.5305782400   0.303E-03    0.8794038375    0.0271921506   1164.5837          
       126   -263.5305635228   0.301E-03    0.8792532304    0.0271909241   1193.6147          
       129   -263.5304821787   0.302E-03    0.8788394254    0.0271764413   1204.0327          
       131   -263.5305123539   0.301E-03    0.8791910145    0.0271781347   1209.4060          
       133   -263.5304915623   0.297E-03    0.8791047673    0.0271742591   1224.6177          
       134   -263.5304791146   0.295E-03    0.8790410917    0.0271729177   1227.4493          
       135   -263.5304944707   0.293E-03    0.8791387450    0.0271750359   1231.3008          
       137   -263.5305016132   0.290E-03    0.8791137826    0.0271774281   1234.2187          
       138   -263.5305153534   0.288E-03    0.8791493506    0.0271812930   1259.5488          
       142   -263.5306612559   0.282E-03    0.8804832073    0.0271939866   1265.6730          
       144   -263.5306837253   0.279E-03    0.8806149942    0.0271973761   1288.3662          
       145   -263.5306424802   0.280E-03    0.8803344941    0.0271909338   1289.6205          
       146   -263.5306254088   0.279E-03    0.8802112886    0.0271878864   1292.5174          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       4.963715 GB ] [ VIRT MEM :       9.983307 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2416.455740  s ] [ CPU  TIME:  171234.728775  s ] <<<<< ..
 
* Number of generators                                      655357
 
.. >>>>> [ RES  MEM :       4.963715 GB ] [ VIRT MEM :       9.983307 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2416.457557  s ] [ CPU  TIME:  171234.859631  s ] <<<<< ..
 
* Number of selectors                                       655357
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               66
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.8312452918597840    
 
Summary at N_det =       655360
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -263.38210170
# PT2            -0.14852371     0.00027873
# rPT2           -0.14459254     0.00027135
#
# E+PT2        -263.53062541     0.00027873
# E+rPT2       -263.52669424     0.00027135
# ============ =============================
 
 N_det             =       655360
 N_states          =            1
 
 * State            1
 < S^2 >         =   2.102154397191582E-003
 E               =   -263.382101699612     
 Variance        =   0.880211288554664     
 PT norm         =   0.164887496059148     
 PT2             =  -0.148523709150714     
 rPT2            =  -0.144592543509752     
 E+PT2            =   -263.530625408762       +/-   2.787260481065604E-004
 E+rPT2           =   -263.526694243122       +/-   2.713486517984329E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1030.28246740825     
 Vee  =    295.648237514083     
 Vecp =   0.000000000000000E+000
 T    =    262.981835109505     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1549       -263.57793861
    -0.1881       -263.56581400
    -0.2420       -263.56404509
    -0.3076       -263.56194587
    -0.3716       -263.56293738
    -0.4337       -263.56305359
    -0.4878       -263.56331257
 =========== ===================
 
* Number of unique beta determinants                        178334
* Number of unique alpha determinants                       179692
 
.. >>>>> [ RES  MEM :       5.222534 GB ] [ VIRT MEM :      10.392925 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2467.033342  s ] [ CPU  TIME:  174833.423525  s ] <<<<< ..
 

Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                   1310720
* Number of threads for diagonalization                         72
* Memory(Gb)                                         2.269243884831667    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -263.3821017033    0.002102   0.940E-03
   2   -263.3858970093    0.002568   0.194E-03
   3   -263.3861070035    0.002757   0.331E-04
   4   -263.3861864255    0.003024   0.105E-04
   5   -263.3862039410    0.003113   0.607E-06
   6   -263.3862056234    0.003102   0.143E-06
   7   -263.3862058915    0.003091   0.117E-07
   8   -263.3862059286    0.003087   0.255E-08
   9   -263.3862059339    0.003086   0.305E-09
  10   -263.3862059346    0.003086   0.330E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       5.859791 GB ] [ VIRT MEM :      11.246693 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2951.723737  s ] [ CPU  TIME:  208935.818829  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       4.629505 GB ] [ VIRT MEM :       9.780373 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2951.867117  s ] [ CPU  TIME:  208941.343613  s ] <<<<< ..
 
* Energy of state    1                              -263.3862059346170    
* S^2 of state    1                                 0.3085918277413386E-02
* Saved determinants                                       1310720
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       4.532009 GB ] [ VIRT MEM :       9.598770 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2969.170610  s ] [ CPU  TIME:  209223.765134  s ] <<<<< ..
 
* Number of generators                                     1310701
 
.. >>>>> [ RES  MEM :       4.532009 GB ] [ VIRT MEM :       9.598770 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2969.173998  s ] [ CPU  TIME:  209224.005480  s ] <<<<< ..
 
* Number of selectors                                      1310701
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              132
* PT2 Energy denominator                            -263.3862059346170    
 
.. >>>>> [ RES  MEM :       4.648407 GB ] [ VIRT MEM :       9.715961 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2969.937037  s ] [ CPU  TIME:  209277.018899  s ] <<<<< ..
 
* Number of generators                                     1310701
 
.. >>>>> [ RES  MEM :       4.648407 GB ] [ VIRT MEM :       9.715961 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2969.940313  s ] [ CPU  TIME:  209277.250771  s ] <<<<< ..
 
* Number of selectors                                      1310701
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              132
* Number of tasks                                          2097189
* Number of fragmented tasks                                 51569
* Number of threads for PT2                                     72
* Memory (Gb)                                        14.20631338756531    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.5276534882   0.354E-03    0.8444982393    0.0256468077    208.0776          
         4   -263.5284060758   0.858E-03    0.8492462651    0.0257789568    227.4358          
         5   -263.5293947242   0.124E-02    0.8547636033    0.0259574310    295.7128          
         6   -263.5295236972   0.101E-02    0.8571042676    0.0259036949    311.9818          
         7   -263.5297194329   0.870E-03    0.8587470780    0.0259127769    336.9549          
         8   -263.5297611401   0.750E-03    0.8599975953    0.0259145308    348.8428          
         9   -263.5294537477   0.731E-03    0.8565117544    0.0259142608    411.4068          
        12   -263.5292228885   0.577E-03    0.8531604339    0.0259308974    425.6676          
        13   -263.5288052424   0.680E-03    0.8497415557    0.0258795095    485.3758          
        14   -263.5296184327   0.104E-02    0.8558399291    0.0259819913    520.2688          
        15   -263.5298201808   0.989E-03    0.8566938939    0.0260283541    525.2938          
        17   -263.5300653105   0.965E-03    0.8574851422    0.0261036680    551.0058          
        18   -263.5300566207   0.909E-03    0.8570451285    0.0261146104    574.3878          
        19   -263.5303498960   0.984E-03    0.8594126229    0.0261492447    597.4876          
        20   -263.5305497255   0.955E-03    0.8606709229    0.0261828509    647.2538          
        23   -263.5309518552   0.871E-03    0.8625092360    0.0262696069    656.5228          
        24   -263.5307000082   0.871E-03    0.8608327546    0.0262290827    722.6349          
        26   -263.5307938138   0.809E-03    0.8614128323    0.0262437727    751.4958          
        28   -263.5309498962   0.758E-03    0.8618673307    0.0262864283    778.7348          
        29   -263.5310468579   0.737E-03    0.8620684901    0.0263120019    818.9558          
        30   -263.5309860297   0.715E-03    0.8610862601    0.0263145611    858.0518          
        32   -263.5309163797   0.679E-03    0.8618748481    0.0262728112    881.4238          
        33   -263.5310633199   0.674E-03    0.8628170683    0.0263032065    910.3128          
        34   -263.5311804451   0.664E-03    0.8636203451    0.0263163149    914.3589          
        35   -263.5311720369   0.645E-03    0.8635579823    0.0263120465    915.6928          
        36   -263.5311442159   0.627E-03    0.8638893180    0.0262947120    949.7918          
        37   -263.5311491359   0.610E-03    0.8638827725    0.0263014360    951.3859          
        38   -263.5311410394   0.594E-03    0.8636241880    0.0263078169    977.7503          
        39   -263.5313233444   0.607E-03    0.8648990961    0.0263322509   1008.1030          
        41   -263.5313490662   0.577E-03    0.8646737074    0.0263506471   1030.5159          
        42   -263.5312471575   0.572E-03    0.8638364766    0.0263399207   1045.6463          
        43   -263.5313029969   0.557E-03    0.8644518701    0.0263389674   1098.1930          
        45   -263.5315209113   0.564E-03    0.8658549254    0.0263804580   1110.9489          
        47   -263.5315536114   0.540E-03    0.8664770929    0.0263748344   1123.5869          
        48   -263.5314853231   0.533E-03    0.8659262626    0.0263651337   1175.6652          
        50   -263.5315397797   0.520E-03    0.8663265403    0.0263735031   1233.5170          
        51   -263.5315853257   0.511E-03    0.8667525704    0.0263790747   1253.3619          
        55   -263.5316713677   0.492E-03    0.8670571150    0.0264061693   1286.1823          
        58   -263.5314903563   0.485E-03    0.8660299505    0.0263745692   1320.6649          
        61   -263.5315657435   0.464E-03    0.8665780610    0.0263862823   1334.9707          
        62   -263.5316009885   0.458E-03    0.8666122621    0.0263968082   1341.2381          
        63   -263.5315891136   0.451E-03    0.8665926315    0.0263924220   1364.1429          
        64   -263.5315489562   0.446E-03    0.8664374576    0.0263822805   1384.7130          
        67   -263.5317440913   0.427E-03    0.8673696752    0.0264261570   1405.4829          
        68   -263.5316995568   0.423E-03    0.8668449964    0.0264262889   1418.5180          
        69   -263.5316866962   0.417E-03    0.8668094937    0.0264223199   1466.5629          
        71   -263.5317316759   0.407E-03    0.8670490847    0.0264313650   1472.5749          
        74   -263.5318262185   0.400E-03    0.8677116286    0.0264446273   1508.0889          
        75   -263.5319264275   0.407E-03    0.8682003329    0.0264656221   1514.6899          
        76   -263.5318547233   0.408E-03    0.8677723858    0.0264529002   1529.2049          
        77   -263.5318084490   0.405E-03    0.8674374359    0.0264470890   1544.2469          
        78   -263.5318183953   0.400E-03    0.8674626082    0.0264484938   1568.9239          
        79   -263.5317935736   0.396E-03    0.8672333984    0.0264454094   1575.4971          
        80   -263.5318028577   0.391E-03    0.8672532957    0.0264473280   1588.1809          
        81   -263.5317798740   0.387E-03    0.8671370343    0.0264432749   1602.2312          
        82   -263.5317497881   0.383E-03    0.8669107066    0.0264390982   1614.3789          
        83   -263.5317248021   0.379E-03    0.8667628507    0.0264358833   1620.3499          
        84   -263.5318442885   0.377E-03    0.8672587192    0.0264654012   1655.3069          
        85   -263.5319322775   0.382E-03    0.8678044778    0.0264794742   1657.7317          
        86   -263.5319417618   0.378E-03    0.8677327633    0.0264843377   1681.8929          
        87   -263.5319144260   0.375E-03    0.8674478422    0.0264835458   1695.7596          
        89   -263.5318818276   0.367E-03    0.8674165699    0.0264750624   1697.4949          
        90   -263.5318225959   0.368E-03    0.8669364706    0.0264684725   1729.2499          
        91   -263.5317993600   0.364E-03    0.8667347730    0.0264653826   1740.9019          
        92   -263.5317991510   0.360E-03    0.8666239447    0.0264686883   1764.7299          
        93   -263.5317951392   0.357E-03    0.8664454166    0.0264713098   1775.9490          
        96   -263.5318005220   0.350E-03    0.8664562658    0.0264776690   1808.0350          
        97   -263.5318261023   0.347E-03    0.8666376706    0.0264805139   1810.2439          
        98   -263.5318458699   0.333E-03    0.8667765411    0.0264845300   1847.0479          
       104   -263.5318756529   0.324E-03    0.8668483798    0.0264934852   1866.3851          
       105   -263.5318192341   0.326E-03    0.8663708256    0.0264869530   1926.5299          
       106   -263.5318332310   0.323E-03    0.8664403085    0.0264906914   1936.7279          
       112   -263.5316689509   0.314E-03    0.8653551691    0.0264646007   1985.0719          
       114   -263.5314901895   0.314E-03    0.8643635879    0.0264314265   2006.6570          
       115   -263.5315272277   0.314E-03    0.8645258772    0.0264391735   2026.1359          
       118   -263.5315001656   0.308E-03    0.8643584194    0.0264341855   2052.7539          
       120   -263.5315710051   0.308E-03    0.8649540462    0.0264438624   2107.9119          
       123   -263.5316384990   0.304E-03    0.8654867516    0.0264534946   2126.3238          
       124   -263.5315985945   0.304E-03    0.8651949330    0.0264493732   2144.1235          
       126   -263.5315811772   0.304E-03    0.8650919837    0.0264463289   2159.2129          
       127   -263.5315581813   0.302E-03    0.8649057288    0.0264437035   2165.7059          
       131   -263.5315317264   0.287E-03    0.8649827644    0.0264323174   2202.9519          
       132   -263.5315541871   0.285E-03    0.8651239810    0.0264361982   2209.5677          
       134   -263.5315216507   0.282E-03    0.8648650826    0.0264316878   2234.4450          
       135   -263.5314847784   0.282E-03    0.8646048107    0.0264259277   2265.6889          
       137   -263.5314924459   0.279E-03    0.8648047132    0.0264235912   2270.5222          
       138   -263.5314679717   0.278E-03    0.8647382676    0.0264182423   2284.1391          
       139   -263.5314523087   0.276E-03    0.8645625069    0.0264175921   2301.1811          
       141   -263.5315194411   0.276E-03    0.8650398529    0.0264266069   2316.6102          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       5.426109 GB ] [ VIRT MEM :      10.401180 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    5292.797777  s ] [ CPU  TIME:  375337.291923  s ] <<<<< ..
 
* Number of generators                                     1310701
 
.. >>>>> [ RES  MEM :       5.426109 GB ] [ VIRT MEM :      10.401180 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    5292.801036  s ] [ CPU  TIME:  375337.523052  s ] <<<<< ..
 
* Number of selectors                                      1310701
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              132
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.8349485341335999    
 
Summary at N_det =      1310720
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -263.38620593
# PT2            -0.14534583     0.00026986
# rPT2           -0.14160361     0.00026291
#
# E+PT2        -263.53155177     0.00026986
# E+rPT2       -263.52780955     0.00026291
# ============ =============================
 
 N_det             =      1310720
 N_states          =            1
 
 * State            1
 < S^2 >         =   3.085918277413386E-003
 E               =   -263.386205934617     
 Variance        =   0.865307344627124     
 PT norm         =   0.162565213282835     
 PT2             =  -0.145345832932271     
 rPT2            =  -0.141603610790814     
 E+PT2            =   -263.531551767549       +/-   2.698624730070040E-004
 E+rPT2           =   -263.527809545408       +/-   2.629143183797862E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1030.28604221062     
 Vee  =    295.640103277463     
 Vecp =   0.000000000000000E+000
 T    =    262.989439913486     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1446       -263.58064808
    -0.1549       -263.57841740
    -0.1881       -263.56717744
    -0.2420       -263.56489289
    -0.3076       -263.56274024
    -0.3716       -263.56343360
    -0.4337       -263.56345389
 =========== ===================
 
* Number of unique beta determinants                        349766
* Number of unique alpha determinants                       352562
 
.. >>>>> [ RES  MEM :       5.724834 GB ] [ VIRT MEM :      11.083748 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    5403.440082  s ] [ CPU  TIME:  383134.916049  s ] <<<<< ..
 

Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                   2621440
* Number of threads for diagonalization                         72
* Memory(Gb)                                         4.518209945410490    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -263.3862059360    0.003086   0.326E-03
   2   -263.3876203464    0.003474   0.175E-04
   3   -263.3876405508    0.003479   0.277E-05
   4   -263.3876453561    0.003514   0.527E-06
   5   -263.3876464084    0.003538   0.564E-07
   6   -263.3876465429    0.003536   0.149E-07
   7   -263.3876465730    0.003533   0.251E-08
   8   -263.3876465788    0.003532   0.259E-09
   9   -263.3876465794    0.003532   0.341E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       7.845554 GB ] [ VIRT MEM :      13.792522 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    6366.323018  s ] [ CPU  TIME:  450508.600347  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       5.502014 GB ] [ VIRT MEM :      10.861359 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    6366.598068  s ] [ CPU  TIME:  450515.231505  s ] <<<<< ..
 
* Energy of state    1                              -263.3876465794347    
* S^2 of state    1                                 0.3532299225364917E-02
* Saved determinants                                       2621440
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       5.192146 GB ] [ VIRT MEM :      10.312485 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    6402.818621  s ] [ CPU  TIME:  450986.904400  s ] <<<<< ..
 
* Number of generators                                     2621409
 
.. >>>>> [ RES  MEM :       5.192146 GB ] [ VIRT MEM :      10.312485 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    6402.824939  s ] [ CPU  TIME:  450987.358369  s ] <<<<< ..
 
* Number of selectors                                      2621409
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              263
* PT2 Energy denominator                            -263.3876465794347    
 
.. >>>>> [ RES  MEM :       5.493958 GB ] [ VIRT MEM :      10.618477 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    6404.503178  s ] [ CPU  TIME:  451088.123205  s ] <<<<< ..
 
* Number of generators                                     2621409
 
.. >>>>> [ RES  MEM :       5.493958 GB ] [ VIRT MEM :      10.618477 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    6404.509384  s ] [ CPU  TIME:  451088.569228  s ] <<<<< ..
 
* Number of selectors                                      2621409
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              263
* Number of tasks                                          3952323
* Number of fragmented tasks                                 51974
* Number of threads for PT2                                     72
* Memory (Gb)                                        28.40678502406925    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.5339409857   0.128E-02    0.8790869169    0.0264316409    371.2106          
         4   -263.5332666641   0.113E-02    0.8739829521    0.0263436954    432.7123          
         5   -263.5324099627   0.124E-02    0.8678294547    0.0262409579    470.9190          
         6   -263.5325624421   0.101E-02    0.8700566471    0.0261971510    581.2289          
         7   -263.5325413318   0.850E-03    0.8712615746    0.0261471111    610.9939          
         8   -263.5321772458   0.794E-03    0.8678131837    0.0261196067    658.6749          
         9   -263.5322319842   0.699E-03    0.8681058059    0.0261092194    722.2121          
        11   -263.5324552270   0.684E-03    0.8680103293    0.0261694909    781.0267          
        12   -263.5322828213   0.648E-03    0.8673876004    0.0261266119    804.9655          
        13   -263.5320539030   0.639E-03    0.8653535846    0.0261127048    891.1189          
        14   -263.5323060026   0.644E-03    0.8674401681    0.0261427979    941.7959          
        15   -263.5325735132   0.658E-03    0.8700282882    0.0261604814    991.4580          
        17   -263.5323967324   0.593E-03    0.8682450479    0.0261498303   1039.3753          
        18   -263.5321979482   0.594E-03    0.8665099809    0.0261320209   1064.9502          
        19   -263.5324690438   0.612E-03    0.8684997214    0.0261735516   1156.1662          
        20   -263.5321101893   0.685E-03    0.8659852279    0.0261201768   1245.9969          
        22   -263.5318042189   0.656E-03    0.8638714607    0.0260730422   1325.4250          
        24   -263.5321402412   0.665E-03    0.8672377631    0.0260949610   1365.2333          
        25   -263.5322002672   0.640E-03    0.8672335811    0.0261135211   1389.9868          
        26   -263.5321046001   0.623E-03    0.8669301725    0.0260894131   1426.0698          
        27   -263.5322834366   0.625E-03    0.8675387344    0.0261358781   1449.2018          
        28   -263.5323115741   0.603E-03    0.8672424830    0.0261467070   1531.0969          
        29   -263.5322434906   0.586E-03    0.8664826476    0.0261396921   1561.6078          
        30   -263.5325229155   0.604E-03    0.8681717752    0.0261826811   1671.1559          
        31   -263.5325112413   0.584E-03    0.8682015918    0.0261760719   1680.2131          
        32   -263.5325560206   0.567E-03    0.8686653596    0.0261789706   1742.3129          
        33   -263.5325306675   0.550E-03    0.8690460253    0.0261592676   1772.0293          
        34   -263.5325721561   0.535E-03    0.8692295161    0.0261639899   1813.0109          
        35   -263.5325466641   0.520E-03    0.8688924478    0.0261641971   1826.8749          
        36   -263.5325361541   0.506E-03    0.8684116878    0.0261736147   1909.8941          
        37   -263.5323972209   0.511E-03    0.8671495140    0.0261575561   1918.6428          
        38   -263.5325013159   0.508E-03    0.8675844011    0.0261805486   1933.6513          
        39   -263.5325488792   0.497E-03    0.8683184840    0.0261771322   1975.8628          
        40   -263.5325016482   0.487E-03    0.8678640469    0.0261689620   1984.3898          
        41   -263.5324255745   0.481E-03    0.8673952377    0.0261548715   2098.0022          
        42   -263.5324190976   0.448E-03    0.8670484135    0.0261679859   2107.1319          
        43   -263.5323509842   0.443E-03    0.8664618771    0.0261611280   2152.7150          
        44   -263.5323642059   0.433E-03    0.8668850014    0.0261556039   2192.5229          
        45   -263.5322441331   0.440E-03    0.8658152962    0.0261435324   2246.5780          
        47   -263.5321357934   0.434E-03    0.8650900437    0.0261211765   2292.0489          
        48   -263.5322979619   0.455E-03    0.8661853796    0.0261487263   2336.8580          
        49   -263.5322307973   0.451E-03    0.8655770492    0.0261427631   2339.6109          
        50   -263.5323796190   0.466E-03    0.8666019273    0.0261650122   2410.9799          
        52   -263.5324012093   0.432E-03    0.8661086213    0.0261904503   2482.8010          
        54   -263.5323691875   0.417E-03    0.8662239189    0.0261786524   2535.0800          
        55   -263.5323476730   0.410E-03    0.8662173316    0.0261703367   2537.0678          
        56   -263.5323773825   0.404E-03    0.8667056796    0.0261701173   2539.5849          
        58   -263.5324877112   0.399E-03    0.8676702274    0.0261817559   2590.1148          
        59   -263.5324573492   0.393E-03    0.8676671350    0.0261724850   2629.2250          
        60   -263.5324733833   0.387E-03    0.8679355299    0.0261701128   2642.2450          
        62   -263.5324347223   0.378E-03    0.8678227666    0.0261616808   2721.7860          
        65   -263.5323863915   0.377E-03    0.8676224563    0.0261511845   2755.0138          
        68   -263.5322351014   0.373E-03    0.8663754350    0.0261292147   2872.4152          
        71   -263.5319894116   0.393E-03    0.8648756521    0.0260880441   3008.8259          
        76   -263.5320851101   0.379E-03    0.8656047446    0.0261012592   3030.1919          
        77   -263.5321467294   0.379E-03    0.8661959967    0.0261059683   3041.7690          
        78   -263.5321526792   0.374E-03    0.8662653234    0.0261075761   3151.3909          
        81   -263.5321597876   0.362E-03    0.8665883356    0.0261029013   3183.3852          
        82   -263.5320874123   0.365E-03    0.8661373328    0.0260893080   3208.4510          
        83   -263.5321402228   0.351E-03    0.8659116487    0.0261181962   3256.5110          
        84   -263.5321858717   0.350E-03    0.8661165011    0.0261280128   3270.9000          
        86   -263.5321717634   0.342E-03    0.8657834549    0.0261322167   3313.3028          
        87   -263.5322327965   0.344E-03    0.8661142605    0.0261443113   3374.5819          
        89   -263.5321130667   0.347E-03    0.8652014773    0.0261285524   3395.4929          
        91   -263.5321045807   0.344E-03    0.8649097250    0.0261322996   3475.6085          
        93   -263.5320816182   0.337E-03    0.8649134544    0.0261244814   3546.3940          
        96   -263.5321372223   0.315E-03    0.8650002240    0.0261412906   3572.9254          
        97   -263.5321814351   0.314E-03    0.8651398523    0.0261533721   3591.9743          
        98   -263.5322257637   0.314E-03    0.8654726258    0.0261601684   3634.9480          
       100   -263.5322737413   0.310E-03    0.8658180936    0.0261660225   3664.6069          
       103   -263.5322410395   0.304E-03    0.8656614707    0.0261600235   3719.3259          
       104   -263.5322669991   0.302E-03    0.8658534453    0.0261622273   3740.8071          
       105   -263.5323421613   0.309E-03    0.8664316336    0.0261714146   3809.9017          
       109   -263.5322428691   0.309E-03    0.8656717710    0.0261586715   3813.4775          
       110   -263.5322504102   0.306E-03    0.8658041823    0.0261574035   3828.6010          
       111   -263.5321865632   0.300E-03    0.8656710167    0.0261385925   3885.3780          
       112   -263.5321550220   0.299E-03    0.8655909129    0.0261307022   3911.5870          
       113   -263.5321452995   0.297E-03    0.8655647436    0.0261276571   3930.4523          
       114   -263.5321623407   0.295E-03    0.8656397777    0.0261321750   4000.8029          
       117   -263.5320939913   0.293E-03    0.8650012228    0.0261246399   4015.4029          
       119   -263.5320776711   0.292E-03    0.8649107698    0.0261208742   4037.5379          
       120   -263.5320431598   0.291E-03    0.8646526508    0.0261159631   4101.8540          
       122   -263.5319954846   0.289E-03    0.8643419415    0.0261076151   4137.7502          
       123   -263.5319940450   0.287E-03    0.8643204545    0.0261068527   4157.9796          
       124   -263.5320032931   0.284E-03    0.8643729671    0.0261081497   4197.4595          
       125   -263.5320417175   0.285E-03    0.8645607620    0.0261157361   4243.2304          
       127   -263.5321019973   0.284E-03    0.8650793123    0.0261219857   4313.3228          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       7.046101 GB ] [ VIRT MEM :      11.797382 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   10729.702329  s ] [ CPU  TIME:  759406.888732  s ] <<<<< ..
 
* Number of generators                                     2621409
 
.. >>>>> [ RES  MEM :       7.046101 GB ] [ VIRT MEM :      11.797382 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   10729.708399  s ] [ CPU  TIME:  759407.320518  s ] <<<<< ..
 
* Number of selectors                                      2621409
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              263
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.8360283874298394    
 
Summary at N_det =      2621440
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -263.38764658
# PT2            -0.14445542     0.00028447
# rPT2           -0.14077802     0.00027723
#
# E+PT2        -263.53210200     0.00028447
# E+rPT2       -263.52842460     0.00027723
# ============ =============================
 
 N_det             =      2621440
 N_states          =            1
 
 * State            1
 < S^2 >         =   3.532299225364917E-003
 E               =   -263.387646579435     
 Variance        =   0.865079312292001     
 PT norm         =   0.161622974019272     
 PT2             =  -0.144455417829439     
 rPT2            =  -0.140778016491435     
 E+PT2            =   -263.532101997264       +/-   2.844743316786744E-004
 E+rPT2           =   -263.528424595926       +/-   2.772324690773129E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1030.28718107525     
 Vee  =    295.637155729060     
 Vecp =   0.000000000000000E+000
 T    =    262.992085681702     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1416       -263.63330128
    -0.1446       -263.58913966
    -0.1549       -263.58033842
    -0.1881       -263.56830737
    -0.2420       -263.56560459
    -0.3076       -263.56337456
    -0.3716       -263.56387918
 =========== ===================
 
* Number of unique beta determinants                        638674
* Number of unique alpha determinants                       670323
 
.. >>>>> [ RES  MEM :       6.842831 GB ] [ VIRT MEM :      12.537216 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   11007.391755  s ] [ CPU  TIME:  778833.776479  s ] <<<<< ..
 

Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                   5242880
* Number of threads for diagonalization                         72
* Memory(Gb)                                         8.933487758040428    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -263.3876465806    0.003532   0.363E-03
   2   -263.3892656910    0.003987   0.186E-04
   3   -263.3892874201    0.004030   0.328E-05
   4   -263.3892945856    0.004104   0.943E-06
   5   -263.3892970052    0.004152   0.914E-07
   6   -263.3892972417    0.004155   0.188E-07
   7   -263.3892972854    0.004152   0.276E-08
   8   -263.3892972922    0.004150   0.362E-09
   9   -263.3892972930    0.004149   0.690E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :      11.605396 GB ] [ VIRT MEM :      18.478584 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   13445.726151  s ] [ CPU  TIME:  948871.481649  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       6.761616 GB ] [ VIRT MEM :      12.460991 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   13446.292935  s ] [ CPU  TIME:  948876.942016  s ] <<<<< ..
 
* Energy of state    1                              -263.3892972929782    
* S^2 of state    1                                 0.4148884836511726E-02
* Saved determinants                                       5242880
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       6.275173 GB ] [ VIRT MEM :      11.586540 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   13512.797363  s ] [ CPU  TIME:  949738.665894  s ] <<<<< ..
 
* Number of generators                                     5242759
 
.. >>>>> [ RES  MEM :       6.275173 GB ] [ VIRT MEM :      11.586540 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   13512.809549  s ] [ CPU  TIME:  949739.542314  s ] <<<<< ..
 
* Number of selectors                                      5242759
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              525
* PT2 Energy denominator                            -263.3892972929782    
 
.. >>>>> [ RES  MEM :       7.253662 GB ] [ VIRT MEM :      12.568821 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   13516.541100  s ] [ CPU  TIME:  949926.258512  s ] <<<<< ..
 
* Number of generators                                     5242759
 
.. >>>>> [ RES  MEM :       7.253662 GB ] [ VIRT MEM :      12.568821 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   13516.552755  s ] [ CPU  TIME:  949926.270078  s ] <<<<< ..
 
* Number of selectors                                      5242759
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              525
* Number of tasks                                          7467370
* Number of fragmented tasks                                 52544
* Number of threads for PT2                                     72
* Memory (Gb)                                        33.15245617154986    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.5309494378   0.175E-02    0.8603047305    0.0253561127    721.9275          
         4   -263.5304732861   0.129E-02    0.8523857632    0.0253911587    851.3443          
         5   -263.5307668374   0.104E-02    0.8534129623    0.0254795027   1020.3296          
         6   -263.5311749708   0.942E-03    0.8574398472    0.0254518471   1107.5351          
         7   -263.5311207376   0.791E-03    0.8538433922    0.0255139044   1294.5851          
         8   -263.5317285923   0.969E-03    0.8591737144    0.0255902776   1393.1056          
         9   -263.5317610274   0.852E-03    0.8570510222    0.0256617707   1532.0505          
        10   -263.5319193467   0.776E-03    0.8571046772    0.0257133683   1616.7496          
        11   -263.5320640661   0.716E-03    0.8574286994    0.0257410405   1650.2665          
        12   -263.5318137577   0.700E-03    0.8552464706    0.0257052619   1827.1584          
        13   -263.5320310724   0.680E-03    0.8589869394    0.0256815432   1925.7534          
        14   -263.5321855546   0.648E-03    0.8589599530    0.0257387414   2062.6576          
        15   -263.5318199782   0.708E-03    0.8573926155    0.0256492892   2162.9481          
        16   -263.5318175376   0.662E-03    0.8564063752    0.0256797919   2175.0615          
        17   -263.5317533622   0.624E-03    0.8550837871    0.0257033557   2253.6423          
        18   -263.5317190902   0.550E-03    0.8554537221    0.0256872975   2468.8078          
        19   -263.5312611370   0.697E-03    0.8514666741    0.0256425326   2536.3664          
        20   -263.5311604272   0.669E-03    0.8506237349    0.0256318877   2608.8455          
        21   -263.5310923488   0.639E-03    0.8504938613    0.0256071375   2638.7687          
        22   -263.5307903331   0.682E-03    0.8480959432    0.0255691847   2875.2964          
        24   -263.5307696506   0.624E-03    0.8487882587    0.0255484298   2995.8545          
        25   -263.5307106556   0.602E-03    0.8479451626    0.0255470309   3088.9245          
        26   -263.5307398146   0.578E-03    0.8478744986    0.0255584272   3168.1031          
        27   -263.5308184259   0.562E-03    0.8486203067    0.0255653019   3273.0040          
        28   -263.5310096210   0.575E-03    0.8501472837    0.0255882846   3453.6948          
        29   -263.5310782931   0.536E-03    0.8498984646    0.0256184144   3519.6769          
        30   -263.5312264072   0.539E-03    0.8512002852    0.0256353456   3649.5334          
        31   -263.5312579900   0.522E-03    0.8517936548    0.0256348986   3690.1175          
        32   -263.5314104466   0.528E-03    0.8530117593    0.0256549666   3801.0234          
        33   -263.5315508411   0.531E-03    0.8539095927    0.0256775581   3927.1165          
        34   -263.5315175200   0.516E-03    0.8537510894    0.0256710259   4057.2336          
        35   -263.5316900949   0.531E-03    0.8542964110    0.0257128934   4156.0169          
        36   -263.5315982103   0.524E-03    0.8533964945    0.0257043719   4258.2104          
        37   -263.5315004031   0.519E-03    0.8523920708    0.0256952207   4312.4945          
        39   -263.5316905915   0.512E-03    0.8534130013    0.0257314677   4427.3012          
        40   -263.5316690008   0.496E-03    0.8534236447    0.0257216609   4500.3745          
        41   -263.5316906041   0.484E-03    0.8541671851    0.0257097856   4590.5175          
        42   -263.5316722552   0.473E-03    0.8543264867    0.0257002596   4700.4017          
        43   -263.5317158928   0.464E-03    0.8546101114    0.0257052978   4867.1785          
        45   -263.5317837182   0.446E-03    0.8551692931    0.0257118088   4944.9185          
        46   -263.5317645732   0.436E-03    0.8552575794    0.0257051456   4948.6228          
        47   -263.5317011301   0.431E-03    0.8546675954    0.0257014726   5119.5087          
        48   -263.5317861808   0.431E-03    0.8548643736    0.0257221442   5207.5328          
        49   -263.5318027108   0.422E-03    0.8549067923    0.0257328030   5251.8619          
        50   -263.5320031932   0.403E-03    0.8560524673    0.0257665752   5377.6304          
        51   -263.5320420147   0.397E-03    0.8564221105    0.0257718725   5438.3645          
        52   -263.5321216197   0.397E-03    0.8570643360    0.0257820127   5532.7415          
        53   -263.5321094782   0.390E-03    0.8568952366    0.0257803239   5595.1375          
        54   -263.5321531169   0.385E-03    0.8571425689    0.0257871502   5641.3928          
        55   -263.5321308061   0.379E-03    0.8568778976    0.0257860792   5711.4576          
        56   -263.5321059881   0.373E-03    0.8566664645    0.0257821582   5758.3099          
        58   -263.5320728393   0.369E-03    0.8568465480    0.0257682002   5847.1866          
        59   -263.5320592164   0.363E-03    0.8569031775    0.0257614226   5859.5159          
        60   -263.5321141501   0.361E-03    0.8572955174    0.0257716720   5949.1814          
        61   -263.5320132476   0.369E-03    0.8567283625    0.0257515820   5995.5326          
        62   -263.5320515620   0.365E-03    0.8568235945    0.0257623919   6025.5066          
        63   -263.5320889737   0.354E-03    0.8568138601    0.0257750995   6179.2712          
        67   -263.5320433796   0.355E-03    0.8562904530    0.0257729016   6252.5845          
        68   -263.5320354885   0.350E-03    0.8560981546    0.0257761554   6280.3155          
        69   -263.5320032208   0.347E-03    0.8555896631    0.0257777168   6417.4305          
        71   -263.5319377261   0.344E-03    0.8550672220    0.0257716192   6520.2445          
        72   -263.5319459050   0.339E-03    0.8553171992    0.0257685232   6557.6846          
        73   -263.5319506546   0.334E-03    0.8555701731    0.0257622494   6568.8945          
        74   -263.5319681428   0.330E-03    0.8555643596    0.0257685509   6743.2905          
        76   -263.5319895240   0.326E-03    0.8555184838    0.0257774622   6758.7255          
        77   -263.5319398333   0.325E-03    0.8550692202    0.0257715996   6885.2572          
        78   -263.5320628494   0.324E-03    0.8555647577    0.0257985217   7002.8797          
        80   -263.5320101539   0.320E-03    0.8551878933    0.0257921342   7084.8835          
        81   -263.5319856800   0.317E-03    0.8552276275    0.0257825085   7170.0485          
        82   -263.5319396736   0.317E-03    0.8550522844    0.0257744829   7187.5078          
        83   -263.5318981055   0.316E-03    0.8547885201    0.0257670792   7226.0885          
        84   -263.5319897741   0.325E-03    0.8555512760    0.0257767132   7361.0125          
        86   -263.5320166254   0.318E-03    0.8559758504    0.0257739029   7475.5596          
        87   -263.5320606425   0.318E-03    0.8560533143    0.0257854503   7540.7305          
        88   -263.5320910870   0.315E-03    0.8563931630    0.0257855875   7560.0915          
        89   -263.5321157056   0.313E-03    0.8566593019    0.0257858810   7639.0516          
        91   -263.5321696807   0.313E-03    0.8567914454    0.0258008297   7756.8149          
        92   -263.5320988314   0.303E-03    0.8564803990    0.0257818562   7827.2645          
        93   -263.5320286670   0.308E-03    0.8561018911    0.0257681758   7860.3970          
        95   -263.5319828359   0.303E-03    0.8556761677    0.0257638022   7896.3855          
        96   -263.5319944824   0.300E-03    0.8555357036    0.0257705862   7932.8444          
        97   -263.5319614981   0.299E-03    0.8552774798    0.0257668492   8128.9885          
        98   -263.5319803239   0.296E-03    0.8552582371    0.0257729716   8169.8732          
       101   -263.5319808111   0.292E-03    0.8551904801    0.0257744623   8179.9315          
       103   -263.5319324579   0.288E-03    0.8548854144    0.0257665200   8300.5178          
       104   -263.5319300048   0.285E-03    0.8547931158    0.0257679144   8404.8735          
       105   -263.5319743132   0.286E-03    0.8550561003    0.0257769199   8497.5575          
       106   -263.5319435869   0.285E-03    0.8547710711    0.0257737118   8525.6335          
       107   -263.5319653694   0.283E-03    0.8548882376    0.0257791172   8549.8957          
       109   -263.5319692015   0.273E-03    0.8548610812    0.0257818997   8582.2754          
       110   -263.5319294931   0.274E-03    0.8545858883    0.0257760189   8593.8729          
       111   -263.5319460375   0.272E-03    0.8546210705    0.0257808742   8682.6052          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       9.188770 GB ] [ VIRT MEM :      13.813789 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   22222.913470  s ] [ CPU  TIME: 1570985.846968  s ] <<<<< ..
 
* Number of generators                                     5242759
 
.. >>>>> [ RES  MEM :       9.188770 GB ] [ VIRT MEM :      13.813789 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   22222.925021  s ] [ CPU  TIME: 1570985.858431  s ] <<<<< ..
 
* Number of selectors                                      5242759
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              525
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.8380132748460173    
 
Summary at N_det =      5242880
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -263.38929729
# PT2            -0.14264874     0.00027183
# rPT2           -0.13906356     0.00026500
#
# E+PT2        -263.53194604     0.00027183
# E+rPT2       -263.52836086     0.00026500
# ============ =============================
 
 N_det             =      5242880
 N_states          =            1
 
 * State            1
 < S^2 >         =   4.148884836511726E-003
 E               =   -263.389297292978     
 Variance        =   0.854621070481736     
 PT norm         =   0.160564236837445     
 PT2             =  -0.142648744554394     
 rPT2            =  -0.139063564304055     
 E+PT2            =   -263.531946037533       +/-   2.718294206658072E-004
 E+rPT2           =   -263.528360857282       +/-   2.649975521241215E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1030.28950404136     
 Vee  =    295.634060476211     
 Vecp =   0.000000000000000E+000
 T    =    262.995853187112     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1408       -263.52319085
    -0.1416       -263.55328646
    -0.1446       -263.57404765
    -0.1549       -263.57790700
    -0.1881       -263.56826817
    -0.2420       -263.56571080
    -0.3076       -263.56356443
 =========== ===================
 
* Number of unique beta determinants                       1152883
* Number of unique alpha determinants                      1183799
 
.. >>>>> [ RES  MEM :       9.105297 GB ] [ VIRT MEM :      15.746979 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   23056.464000  s ] [ CPU  TIME: 1628944.264598  s ] <<<<< ..
 

Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                  10485760
* Number of threads for diagonalization                         72
* Memory(Gb)                                         17.40350055694580    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -263.3892972931    0.004149   0.308E-03
   2   -263.3907390730    0.004646   0.100E-04
   3   -263.3907517816    0.004654   0.186E-05
   4   -263.3907550752    0.004675   0.404E-06
   5   -263.3907564499    0.004686   0.114E-06
   6   -263.3907566762    0.004679   0.116E-07
   7   -263.3907567030    0.004675   0.159E-08
   8   -263.3907567066    0.004675   0.166E-09
   9   -263.3907567070    0.004675   0.161E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :      19.600178 GB ] [ VIRT MEM :      28.592239 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   30441.464440  s ] [ CPU  TIME: 2143267.167126  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       9.912796 GB ] [ VIRT MEM :      16.559021 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   30442.448206  s ] [ CPU  TIME: 2143273.933618  s ] <<<<< ..
 
* Energy of state    1                              -263.3907567069685    
* S^2 of state    1                                 0.4674660877864677E-02
* Saved determinants                                      10485760
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       8.912800 GB ] [ VIRT MEM :      14.550938 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   30581.189654  s ] [ CPU  TIME: 2144971.795300  s ] <<<<< ..
 
* Number of generators                                    10485472
 
.. >>>>> [ RES  MEM :       8.912800 GB ] [ VIRT MEM :      14.550938 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   30581.213514  s ] [ CPU  TIME: 2144973.509143  s ] <<<<< ..
 
* Number of selectors                                     10485472
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              870
* PT2 Energy denominator                            -263.3907567069685    
 
.. >>>>> [ RES  MEM :       9.968639 GB ] [ VIRT MEM :      15.608883 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   30589.059114  s ] [ CPU  TIME: 2145379.363579  s ] <<<<< ..
 
* Number of generators                                    10485472
 
.. >>>>> [ RES  MEM :       9.968639 GB ] [ VIRT MEM :      15.608883 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   30589.082273  s ] [ CPU  TIME: 2145379.386624  s ] <<<<< ..
 
* Number of selectors                                     10485472
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              870
* Number of tasks                                         13831477
* Number of fragmented tasks                                 52911
* Number of threads for PT2                                     72
* Memory (Gb)                                        32.91650665342808    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -263.5302299739   0.482E-02    0.8464747776    0.0248474520   1498.7465          
         4   -263.5302796226   0.323E-02    0.8415174384    0.0250080397   1729.0844          
         5   -263.5304009931   0.245E-02    0.8355879728    0.0252573131   2091.3585          
         6   -263.5300049042   0.201E-02    0.8337801228    0.0251527544   2430.2352          
         7   -263.5308768971   0.192E-02    0.8410430720    0.0252301454   2705.1356          
         8   -263.5312459198   0.168E-02    0.8474967755    0.0252144601   2945.2360          
         9   -263.5309283813   0.151E-02    0.8446291678    0.0251850379   3241.1638          
        10   -263.5308998125   0.135E-02    0.8433635165    0.0252063896   3413.7408          
        11   -263.5306001935   0.126E-02    0.8407492344    0.0251764297   3649.7652          
        12   -263.5310485821   0.123E-02    0.8442646884    0.0252219605   4009.4345          
        13   -263.5314107072   0.119E-02    0.8475158374    0.0252724877   4179.7760          
        14   -263.5316221933   0.112E-02    0.8478747349    0.0253417665   4462.5338          
        15   -263.5318931549   0.108E-02    0.8496044842    0.0253877335   4766.5259          
        16   -263.5320650598   0.102E-02    0.8508298309    0.0254130900   4815.1529          
        17   -263.5320963566   0.959E-03    0.8504727295    0.0254353771   4988.9108          
        18   -263.5319198700   0.100E-02    0.8490405032    0.0254167378   5261.4669          
        19   -263.5321144077   0.968E-03    0.8510504980    0.0254236500   5591.5030          
        20   -263.5320444602   0.921E-03    0.8510109324    0.0254084295   5797.0189          
        21   -263.5317637593   0.920E-03    0.8491226741    0.0253684351   5879.8269          
        22   -263.5318844033   0.885E-03    0.8500367551    0.0253890213   6176.0428          
        23   -263.5318229512   0.848E-03    0.8494064679    0.0253872830   6351.4269          
        24   -263.5320197153   0.835E-03    0.8511085954    0.0254025447   6608.9929          
        25   -263.5318766757   0.814E-03    0.8504159028    0.0253748666   6767.9828          
        26   -263.5316404322   0.817E-03    0.8489995800    0.0253322682   6907.1480          
        27   -263.5318140502   0.805E-03    0.8499337360    0.0253624946   7197.9523          
        28   -263.5320025856   0.799E-03    0.8507886221    0.0253969543   7379.2438          
        29   -263.5319964319   0.770E-03    0.8503783512    0.0254025749   7708.7542          
        30   -263.5320036954   0.781E-03    0.8513233025    0.0253746966   8042.8114          
        31   -263.5318951867   0.763E-03    0.8509368880    0.0253492181   8176.8751          
        32   -263.5318643479   0.739E-03    0.8508817138    0.0253397409   8479.1892          
        33   -263.5319521325   0.722E-03    0.8514092672    0.0253554211   8638.1373          
        34   -263.5319109120   0.701E-03    0.8512790199    0.0253448500   8828.5261          
        35   -263.5320219447   0.690E-03    0.8515076916    0.0253794484   9029.6660          
        36   -263.5320651537   0.672E-03    0.8516921092    0.0253907887   9293.2169          
        37   -263.5321990505   0.667E-03    0.8534188962    0.0253910503   9363.2350          
        38   -263.5323896537   0.677E-03    0.8546519929    0.0254199078   9635.7674          
        39   -263.5324013710   0.659E-03    0.8548300562    0.0254193059   9739.7725          
        40   -263.5324589092   0.645E-03    0.8550471596    0.0254306301   9896.3744          
        41   -263.5322975280   0.632E-03    0.8541176875    0.0254010702  10153.1595          
        42   -263.5320895891   0.651E-03    0.8522455172    0.0253801509  10373.3255          
        43   -263.5319972987   0.643E-03    0.8516542134    0.0253634820  10644.5564          
        44   -263.5319369969   0.631E-03    0.8510903903    0.0253551153  10699.7654          
        45   -263.5319073752   0.617E-03    0.8505313728    0.0253589231  11012.6797          
        47   -263.5316004255   0.629E-03    0.8484930160    0.0253101477  11226.0515          
        48   -263.5316285142   0.616E-03    0.8482075859    0.0253251810  11404.4358          
        49   -263.5319244121   0.621E-03    0.8494644712    0.0253942159  11546.1828          
        50   -263.5318808628   0.610E-03    0.8493913705    0.0253806310  11781.8953          
        51   -263.5317076652   0.623E-03    0.8481155805    0.0253553183  11934.4140          
        52   -263.5316925084   0.611E-03    0.8483511803    0.0253464624  12170.9158          
        54   -263.5317344417   0.589E-03    0.8487347881    0.0253482827  12409.6319          
        55   -263.5316628822   0.583E-03    0.8481914529    0.0253385024  12591.7173          
        56   -263.5317096505   0.574E-03    0.8484943358    0.0253434873  12739.2740          
        58   -263.5318652580   0.586E-03    0.8497514723    0.0253597083  12920.0579          
        60   -263.5318611517   0.567E-03    0.8496376447    0.0253636212  13109.0050          
        61   -263.5318817509   0.558E-03    0.8497712869    0.0253688572  13117.2993          
        62   -263.5319494023   0.553E-03    0.8500602672    0.0253830204  13318.8308          
        63   -263.5321426672   0.552E-03    0.8509380401    0.0254304754  13523.3222          
        64   -263.5321688805   0.544E-03    0.8510133439    0.0254361743  13563.5007          
        67   -263.5321181579   0.525E-03    0.8505415765    0.0254292590  13732.3466          
        68   -263.5321078951   0.517E-03    0.8503909749    0.0254301474  13857.6423          
        69   -263.5321794911   0.514E-03    0.8505878943    0.0254468929  14068.2808          
        70   -263.5322084770   0.508E-03    0.8509358910    0.0254467366  14177.0898          
        71   -263.5321362387   0.506E-03    0.8503375008    0.0254396381  14365.8199          
        72   -263.5322091119   0.485E-03    0.8503117227    0.0254679926  14458.6853          
        73   -263.5321759307   0.480E-03    0.8503605858    0.0254561508  14515.9978          
        74   -263.5321676773   0.473E-03    0.8502437960    0.0254567043  14773.2098          
        75   -263.5321579842   0.467E-03    0.8503691582    0.0254504028  14782.7307          
        76   -263.5322198754   0.465E-03    0.8506926179    0.0254626185  14901.5184          
        77   -263.5321963573   0.460E-03    0.8504060159    0.0254621487  15159.6396          
        78   -263.5323198355   0.470E-03    0.8510804693    0.0254848293  15386.6152          
        80   -263.5323543172   0.463E-03    0.8513565418    0.0254896705  15550.8444          
        81   -263.5323327520   0.457E-03    0.8512727188    0.0254854757  15681.2519          
        82   -263.5322872603   0.454E-03    0.8509100764    0.0254795221  15812.3896          
        83   -263.5323528203   0.453E-03    0.8516521842    0.0254826590  15849.1448          
        84   -263.5323215253   0.449E-03    0.8514247135    0.0254766418  15994.6613          
        85   -263.5322940810   0.445E-03    0.8512146574    0.0254725606  16136.9560          
        86   -263.5323695843   0.446E-03    0.8518516580    0.0254826868  16423.8631          
        87   -263.5325039792   0.437E-03    0.8524730953    0.0255139605  16524.6515          
        88   -263.5324672418   0.433E-03    0.8521940639    0.0255095964  16548.6980          
        89   -263.5325487273   0.436E-03    0.8526581920    0.0255240138  16604.9693          
        90   -263.5325666810   0.432E-03    0.8528188366    0.0255265933  16797.7210          
        91   -263.5325552802   0.427E-03    0.8526991412    0.0255246930  16967.0280          
        92   -263.5324805464   0.429E-03    0.8520837498    0.0255160947  17091.7254          
        93   -263.5325010128   0.425E-03    0.8522534900    0.0255181200  17218.9959          
        94   -263.5324716456   0.421E-03    0.8520128012    0.0255143808  17235.9378          
        95   -263.5324968323   0.418E-03    0.8522039788    0.0255176185  17295.5829          
        96   -263.5324455640   0.416E-03    0.8517432463    0.0255120609  17401.8800          
        97   -263.5324258363   0.413E-03    0.8515184316    0.0255122454  17646.9191          
        98   -263.5323920565   0.410E-03    0.8512171860    0.0255081681  17726.4249          
       100   -263.5323907459   0.402E-03    0.8514446334    0.0255018241  17811.1412          
       103   -263.5323744005   0.391E-03    0.8512405692    0.0255055568  18095.5158          
       104   -263.5323538659   0.388E-03    0.8512457052    0.0254986370  18335.5417          
       105   -263.5324479752   0.384E-03    0.8516596680    0.0255193029  18487.1956          
       106   -263.5324107474   0.382E-03    0.8513985848    0.0255133132  18492.5952          
       107   -263.5324192505   0.378E-03    0.8512876888    0.0255192214  18582.0522          
       109   -263.5325248475   0.379E-03    0.8519663848    0.0255365413  18734.6539          
       111   -263.5324751643   0.376E-03    0.8515700429    0.0255305203  18975.6338          
       113   -263.5324330942   0.371E-03    0.8512920843    0.0255243196  19147.4454          
       114   -263.5324436108   0.367E-03    0.8513556700    0.0255263606  19224.3813          
       115   -263.5324412632   0.364E-03    0.8512770194    0.0255278391  19406.6378          
       118   -263.5324033154   0.356E-03    0.8510729737    0.0255198080  19477.5909          
       119   -263.5324044698   0.353E-03    0.8510637490    0.0255196509  19519.4259          
       120   -263.5323876589   0.350E-03    0.8508189044    0.0255201901  19753.1305          
       121   -263.5324977874   0.338E-03    0.8514830823    0.0255406742  19810.8382          
       122   -263.5324874082   0.336E-03    0.8513739598    0.0255409054  19902.3398          
       123   -263.5325191396   0.334E-03    0.8515355259    0.0255461679  20112.1400          
       124   -263.5325034191   0.332E-03    0.8513704750    0.0255452445  20377.8239          
       125   -263.5325063320   0.329E-03    0.8513488760    0.0255467508  20498.2849          
       126   -263.5325026327   0.327E-03    0.8512758372    0.0255471640  20618.4539          
       127   -263.5324708880   0.326E-03    0.8510125786    0.0255441085  20673.3091          
       128   -263.5324249331   0.326E-03    0.8505466581    0.0255405481  20898.4558          
       129   -263.5324005745   0.325E-03    0.8502519656    0.0255404544  20955.3099          
       131   -263.5323523442   0.322E-03    0.8499033922    0.0255328448  21041.2929          
       132   -263.5323865226   0.321E-03    0.8502155315    0.0255369329  21218.4179          
       134   -263.5323527893   0.317E-03    0.8500054467    0.0255324232  21274.8781          
       135   -263.5323524071   0.315E-03    0.8499504308    0.0255335132  21329.6748          
       136   -263.5323318924   0.313E-03    0.8498154862    0.0255293806  21471.1298          
       137   -263.5322908337   0.314E-03    0.8494627008    0.0255247518  21677.2064          
       138   -263.5321837765   0.311E-03    0.8489569637    0.0254998643  21848.5398          
       141   -263.5322379199   0.316E-03    0.8494022602    0.0255063347  21976.2848          
       142   -263.5322335224   0.313E-03    0.8493554106    0.0255065270  22144.8322          
       143   -263.5322118140   0.312E-03    0.8491449282    0.0255055624  22267.3338          
       144   -263.5322105224   0.310E-03    0.8491438885    0.0255047270  22406.4417          
       145   -263.5321900414   0.308E-03    0.8489353923    0.0255022406  22416.8265          
       146   -263.5321656801   0.307E-03    0.8487554572    0.0254992251  22534.0618          
       147   -263.5321933620   0.306E-03    0.8490825733    0.0255003968  22784.0629          
       149   -263.5322018720   0.304E-03    0.8492554782    0.0254988907  22840.5004          
       150   -263.5321954435   0.302E-03    0.8493054472    0.0254956308  22951.8429          
       151   -263.5322047943   0.300E-03    0.8493632927    0.0254972025  23044.0973          
       152   -263.5322306301   0.290E-03    0.8494325864    0.0255038545  23141.6897          
       153   -263.5322564606   0.289E-03    0.8495917934    0.0255078525  23282.6498          
       154   -263.5322493928   0.287E-03    0.8496409459    0.0255054671  23500.5675          
       155   -263.5322700166   0.286E-03    0.8497556266    0.0255098069  23681.5414          
       156   -263.5322601687   0.285E-03    0.8497912784    0.0255058697  23750.4022          
       157   -263.5323134773   0.288E-03    0.8501055846    0.0255150032  23936.5971          
       158   -263.5323095749   0.286E-03    0.8500502316    0.0255151775  23942.2221          
       159   -263.5323542991   0.288E-03    0.8503480290    0.0255228402  24070.4071          
       160   -263.5323003831   0.291E-03    0.8499063178    0.0255162568  24172.1548          
       161   -263.5323227060   0.290E-03    0.8499105649    0.0255233528  24197.8329          
       162   -263.5323251046   0.288E-03    0.8499381719    0.0255231313  24251.9389          
       163   -263.5323900046   0.294E-03    0.8504363747    0.0255316567  24484.1432          
       165   -263.5323783374   0.290E-03    0.8504077027    0.0255291198  24622.5388          
       168   -263.5323894768   0.286E-03    0.8505533059    0.0255302411  24728.3824          
       169   -263.5323872856   0.284E-03    0.8505071029    0.0255310061  24892.4318          
       170   -263.5323851433   0.283E-03    0.8504660578    0.0255305617  25026.4908          
       171   -263.5323801576   0.281E-03    0.8503784084    0.0255310381  25125.4555          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :      12.383564 GB ] [ VIRT MEM :      17.295609 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   55755.741229  s ] [ CPU  TIME: 3934444.295573  s ] <<<<< ..
 
* Number of generators                                    10485472
 
.. >>>>> [ RES  MEM :      12.383564 GB ] [ VIRT MEM :      17.295609 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   55755.763636  s ] [ CPU  TIME: 3934444.317495  s ] <<<<< ..
 
* Number of selectors                                     10485472
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              870
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
Summary at N_det =     10485760
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -263.39075671
# PT2            -0.14162345     0.00028090
# rPT2           -0.13809767     0.00027391
#
# E+PT2        -263.53238016     0.00028090
# E+rPT2       -263.52885438     0.00027391
# ============ =============================
 
 N_det             =     10485760
 N_states          =            1
 
 * State            1
 < S^2 >         =   4.674660877864677E-003
 E               =   -263.390756706969     
 Variance        =   0.850378408365922     
 PT norm         =   0.159784348769624     
 PT2             =  -0.141623450659060     
 rPT2            =  -0.138097673688966     
 E+PT2            =   -263.532380157628       +/-   2.809011168647108E-004
 E+rPT2           =   -263.528854380657       +/-   2.739079622416131E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    208.270293085054     
 Ven  =   -1030.29225973942     
 Vee  =    295.631747455478     
 Vecp =   0.000000000000000E+000
 T    =    262.999462491915     
 
 

Extrapolated energies
------------------------

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1391       -263.59941561
    -0.1408       -263.54769095
    -0.1416       -263.56090269
    -0.1446       -263.57278127
    -0.1549       -263.57723895
    -0.1881       -263.56846822
    -0.2420       -263.56590229
 =========== ===================
 
Wall time: 15:29:48