Date: 27/10/2020 10:33:36
===============
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 : cyclopentadiene


Task server running : tcp://172.28.0.116:41279
* mo_num                                                       100
.. >>>>> [ IO READ: mo_class ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.010868 GB ] [ VIRT MEM :       4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.033484  s ] [ CPU  TIME:       2.232910  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.010868 GB ] [ VIRT MEM :       4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.065251  s ] [ CPU  TIME:       4.260854  s ] <<<<< ..
 
* N_int                                                          2
 MO map initialized:               12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011074 GB ] [ VIRT MEM :       4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.068738  s ] [ CPU  TIME:       4.487121  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011074 GB ] [ VIRT MEM :       4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.070545  s ] [ CPU  TIME:       4.609188  s ] <<<<< ..
 
 AO map initialized :               15487395
.. >>>>> [ IO READ: ao_power ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011383 GB ] [ VIRT MEM :       4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.077384  s ] [ CPU  TIME:       5.057788  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011425 GB ] [ VIRT MEM :       4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.080994  s ] [ CPU  TIME:       5.295914  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011456 GB ] [ VIRT MEM :       4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.086253  s ] [ CPU  TIME:       5.603898  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011490 GB ] [ VIRT MEM :       4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.090501  s ] [ CPU  TIME:       5.849447  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011669 GB ] [ VIRT MEM :       4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.095262  s ] [ CPU  TIME:       6.166720  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011669 GB ] [ VIRT MEM :       4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.096426  s ] [ CPU  TIME:       6.246053  s ] <<<<< ..
 
 Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.013142 GB ] [ VIRT MEM :       5.010494 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.224664  s ] [ CPU  TIME:      13.329397  s ] <<<<< ..
 
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.013279 GB ] [ VIRT MEM :       5.010494 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.239188  s ] [ CPU  TIME:      14.286878  s ] <<<<< ..
 
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.013302 GB ] [ VIRT MEM :       5.010494 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.242665  s ] [ CPU  TIME:      14.516694  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       0.013313 GB ] [ VIRT MEM :       5.010494 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.245875  s ] [ CPU  TIME:      14.729314  s ] <<<<< ..
 

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

================ ============ ============ ============ ============
      Atom          Charge          X            Y            Z 
================ ============ ============ ============ ============
C                    6.000000     0.000000     0.000000    -1.233581
C                    6.000000     0.000000     1.175880    -0.300949
C                    6.000000     0.000000    -1.175880    -0.300949
C                    6.000000     0.000000     0.732987     0.972484
C                    6.000000     0.000000    -0.732987     0.972484
H                    1.000000     0.879125     0.000000    -1.886063
H                    1.000000    -0.879125     0.000000    -1.886063
H                    1.000000     0.000000     2.204290    -0.625046
H                    1.000000     0.000000    -2.204290    -0.625046
H                    1.000000     0.000000     1.346833     1.859276
H                    1.000000     0.000000    -1.346833     1.859276
================ ============ ============ ============ ============

 Sorting the map
 AO integrals provided:
  Size of AO map :            126.203941345215      MB
  Number of AO integrals :              10501265
  cpu  time :   288.158549000000      s
  wall time :   4.77766108512878      s  ( x    60.3137275469243       )
 
 AO -> MO integrals transformation
 ---------------------------------
 
 Read  mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.138695 GB ] [ VIRT MEM :       5.207973 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       4.902050  s ] [ CPU  TIME:     294.901956  s ] <<<<< ..
 
 Buffers :    34.28730     MB / core
   11.42857     % in    3.05725216865540      s   26.0368881225586      MB
   71.42857     % in    4.79032897949219      s   188.607975006104      MB
 Molecular integrals provided:
  Size of MO map              178.753295898438      MB
  Number of MO integrals:                8804428
  cpu  time :   371.607050000000      s
  wall time :   6.15740799903870      s  ( x    60.3512143515609      )
.. >>>>> [ IO READ: n_states ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.984627 GB ] [ VIRT MEM :       6.117020 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.058975  s ] [ CPU  TIME:     667.889821  s ] <<<<< ..
 
 * mo_label          Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.984627 GB ] [ VIRT MEM :       6.117020 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.094574  s ] [ CPU  TIME:     670.341201  s ] <<<<< ..
 
* Number of determinants                                         1
* Dimension of the psi arrays                               100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.985332 GB ] [ VIRT MEM :       6.120930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.155415  s ] [ CPU  TIME:     674.589374  s ] <<<<< ..
 
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.985332 GB ] [ VIRT MEM :       6.120930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.156140  s ] [ CPU  TIME:     674.640614  s ] <<<<< ..
 
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.988350 GB ] [ VIRT MEM :       6.120930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.173045  s ] [ CPU  TIME:     675.826913  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       0.988510 GB ] [ VIRT MEM :       6.120930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.208349  s ] [ CPU  TIME:     678.269404  s ] <<<<< ..
 
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.988510 GB ] [ VIRT MEM :       6.120930 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.209088  s ] [ CPU  TIME:     678.321646  s ] <<<<< ..
 
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.988712 GB ] [ VIRT MEM :       6.123917 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.210294  s ] [ CPU  TIME:     678.402113  s ] <<<<< ..
 
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.000221 GB ] [ VIRT MEM :       6.147377 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.212757  s ] [ CPU  TIME:     678.571968  s ] <<<<< ..
 
.. >>>>> [ IO READ: variance_max ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.000221 GB ] [ VIRT MEM :       6.147377 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.213505  s ] [ CPU  TIME:     678.624872  s ] <<<<< ..
 
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.000221 GB ] [ VIRT MEM :       6.147377 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.240393  s ] [ CPU  TIME:     680.503126  s ] <<<<< ..
 
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.000221 GB ] [ VIRT MEM :       6.147377 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.241174  s ] [ CPU  TIME:     680.558143  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.881119 GB ] [ VIRT MEM :       8.037292 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.817628  s ] [ CPU  TIME:     714.969912  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.881119 GB ] [ VIRT MEM :       8.037292 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.844474  s ] [ CPU  TIME:     715.694232  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.884052 GB ] [ VIRT MEM :       8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.869788  s ] [ CPU  TIME:     717.335252  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.884052 GB ] [ VIRT MEM :       8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.871216  s ] [ CPU  TIME:     717.433770  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.884052 GB ] [ VIRT MEM :       8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.899836  s ] [ CPU  TIME:     719.377950  s ] <<<<< ..
 
 Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.884052 GB ] [ VIRT MEM :       8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.903115  s ] [ CPU  TIME:     719.604437  s ] <<<<< ..
 
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.884232 GB ] [ VIRT MEM :       8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.912503  s ] [ CPU  TIME:     720.255404  s ] <<<<< ..
 
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.884232 GB ] [ VIRT MEM :       8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.913307  s ] [ CPU  TIME:     720.311371  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.884232 GB ] [ VIRT MEM :       8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.935669  s ] [ CPU  TIME:     721.876111  s ] <<<<< ..
 
 Read  n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.884232 GB ] [ VIRT MEM :       8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.936560  s ] [ CPU  TIME:     721.939237  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.884232 GB ] [ VIRT MEM :       8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.936932  s ] [ CPU  TIME:     721.965531  s ] <<<<< ..
 
* Nuclear repulsion energy                           156.8900158761648    
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.884232 GB ] [ VIRT MEM :       8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.944788  s ] [ CPU  TIME:     722.521768  s ] <<<<< ..
 
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.889343 GB ] [ VIRT MEM :       8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.953901  s ] [ CPU  TIME:     723.166269  s ] <<<<< ..
 
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.889343 GB ] [ VIRT MEM :       8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.954689  s ] [ CPU  TIME:     723.222603  s ] <<<<< ..
 
* Target maximum memory (GB)                                  2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.889343 GB ] [ VIRT MEM :       8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.970559  s ] [ CPU  TIME:     724.346309  s ] <<<<< ..
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.890022 GB ] [ VIRT MEM :       8.103512 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      11.989328  s ] [ CPU  TIME:     725.668812  s ] <<<<< ..
 
* Energy of state    1                              -192.8083197848895    
* 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 :       1.890125 GB ] [ VIRT MEM :       8.106770 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.034030  s ] [ CPU  TIME:     728.790456  s ] <<<<< ..
 
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.890125 GB ] [ VIRT MEM :       8.106770 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.034809  s ] [ CPU  TIME:     728.845885  s ] <<<<< ..
 
.. >>>>> [ IO READ: h0_type ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.890301 GB ] [ VIRT MEM :       8.109756 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.036296  s ] [ CPU  TIME:     728.950618  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.890301 GB ] [ VIRT MEM :       8.109756 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.036701  s ] [ CPU  TIME:     728.979564  s ] <<<<< ..
 
* Number of generators                                           1
 
.. >>>>> [ RES  MEM :       1.890301 GB ] [ VIRT MEM :       8.109756 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.037078  s ] [ CPU  TIME:     729.006068  s ] <<<<< ..
 
* Number of selectors                                            1
* Number of comb teeth                                           1
* Number of core     MOs                                         5
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -192.8083197848895    
* Estimated memory/thread (Gb)                      0.1490116119384766E-06
* Number of virtual  MOs                                         0
* Number of active   MOs                                        95
 Active MOs:
           6           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
* Number of inactive MOs                                         0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.892086 GB ] [ VIRT MEM :       8.120480 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.101904  s ] [ CPU  TIME:     732.862672  s ] <<<<< ..
 
.. >>>>> [ IO READ: pruning ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.892551 GB ] [ VIRT MEM :       8.120480 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.715177  s ] [ CPU  TIME:     745.605212  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.892944 GB ] [ VIRT MEM :       8.120480 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.722107  s ] [ CPU  TIME:     746.077680  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                            4
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.892982 GB ] [ VIRT MEM :       8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.763643  s ] [ CPU  TIME:     748.976638  s ] <<<<< ..
 
* Number of selectors                                            1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.2155540689310798E-10
 
Summary at N_det =            5
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -192.80831978
# PT2            -0.82212163     0.00000000
# rPT2           -0.57883994     0.00000000
#
# E+PT2        -193.63044141     0.00000000
# E+rPT2       -193.38715973     0.00000000
# ============ =============================
 
 N_det             =            5
 N_states          =            1
 
 * State            1
 < S^2 >         =   0.000000000000000E+000
 E               =   -192.808319784889     
 Variance        =    2.06876499973554     
 PT norm         =   0.648299166808240     
 PT2             =  -0.822121626361109     
 rPT2            =  -0.578839940324568     
 E+PT2            =   -193.630441411251       +/-   0.000000000000000E+000
 E+rPT2           =   -193.387159725214       +/-   0.000000000000000E+000
 
 -----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.892982 GB ] [ VIRT MEM :       8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.765607  s ] [ CPU  TIME:     749.115539  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  =    156.890015876165     
 Ven  =   -762.516861939722     
 Vee  =    220.156696515513     
 Vecp =   0.000000000000000E+000
 T    =    192.661829763155     
 
 
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.894337 GB ] [ VIRT MEM :       8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.805056  s ] [ CPU  TIME:     751.865593  s ] <<<<< ..
 
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.894337 GB ] [ VIRT MEM :       8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.808698  s ] [ CPU  TIME:     752.112295  s ] <<<<< ..
 
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.894337 GB ] [ VIRT MEM :       8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.812211  s ] [ CPU  TIME:     752.349801  s ] <<<<< ..
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.894573 GB ] [ VIRT MEM :       8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.837883  s ] [ CPU  TIME:     754.127607  s ] <<<<< ..
 
* Energy of state    1                              -192.8283768520412    
* S^2 of state    1                                 0.1820349502526855E-01
* Saved determinants                                             5
--------------------------------------------------------------------------------
* Number of unique beta determinants                             4
* Number of unique alpha determinants                            4
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.894741 GB ] [ VIRT MEM :       8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.893364  s ] [ CPU  TIME:     758.032773  s ] <<<<< ..
 
* Number of generators                                           5
 
.. >>>>> [ RES  MEM :       1.894741 GB ] [ VIRT MEM :       8.120487 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.893737  s ] [ CPU  TIME:     758.059637  s ] <<<<< ..
 
* Number of selectors                                            5
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -192.8283768520412    
 
.. >>>>> [ RES  MEM :       1.898262 GB ] [ VIRT MEM :       8.123474 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.900802  s ] [ CPU  TIME:     758.559611  s ] <<<<< ..
 
* Number of generators                                           5
 
.. >>>>> [ RES  MEM :       1.898262 GB ] [ VIRT MEM :       8.123474 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      12.901200  s ] [ CPU  TIME:     758.587760  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)                                       0.5455405823886395E-02
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         4   -193.6069455987    0.00        2.0387577880    0.3609633497      0.3990          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.901131 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.319125  s ] [ CPU  TIME:     773.908853  s ] <<<<< ..
 
* Number of generators                                           5
 
.. >>>>> [ RES  MEM :       1.901131 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.319493  s ] [ CPU  TIME:     773.935096  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                                 0.3387280782780420E-01
 
Summary at N_det =            5
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -192.82837685
# PT2            -0.77856875     0.00000000
# rPT2           -0.57207180     0.00000000
#
# E+PT2        -193.60694560     0.00000000
# E+rPT2       -193.40044865     0.00000000
# ============ =============================
 
 N_det             =            5
 N_states          =            1
 
 * State            1
 < S^2 >         =   1.820349502526855E-002
 E               =   -192.828376852041     
 Variance        =    2.03875778800838     
 PT norm         =   0.600802255069542     
 PT2             =  -0.778568746665224     
 rPT2            =  -0.572071795202100     
 E+PT2            =   -193.606945598706       +/-   0.000000000000000E+000
 E+rPT2           =   -193.400448647243       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.454474203493     
 Vee  =    220.071406829170     
 Vecp =   0.000000000000000E+000
 T    =    192.664674646117     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.5788       -194.52368365
 =========== ===================
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.901150 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.369716  s ] [ CPU  TIME:     777.402216  s ] <<<<< ..
 
* Energy of state    1                              -192.8393991991443    
* S^2 of state    1                                 0.9156478755398920E-02
* Saved determinants                                            10
--------------------------------------------------------------------------------
* Number of unique beta determinants                             6
* Number of unique alpha determinants                            6
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.901321 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.425464  s ] [ CPU  TIME:     781.343257  s ] <<<<< ..
 
* Number of generators                                          10
 
.. >>>>> [ RES  MEM :       1.901321 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.425831  s ] [ CPU  TIME:     781.369919  s ] <<<<< ..
 
* Number of selectors                                           10
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -192.8393991991443    
 
.. >>>>> [ RES  MEM :       1.901321 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.431090  s ] [ CPU  TIME:     781.747024  s ] <<<<< ..
 
* Number of generators                                          10
 
.. >>>>> [ RES  MEM :       1.901321 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.431451  s ] [ CPU  TIME:     781.773273  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)                                       0.5509557947516441E-02
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         9   -193.5948308796    0.00        2.0186606647    0.3355482963      0.3680          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.901585 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.816910  s ] [ CPU  TIME:     797.764363  s ] <<<<< ..
 
* Number of generators                                          10
 
.. >>>>> [ RES  MEM :       1.901585 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.817273  s ] [ CPU  TIME:     797.791437  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                                 0.5208431294106408E-01
 
Summary at N_det =           10
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -192.83939920
# PT2            -0.75543168     0.00000000
# rPT2           -0.56563412     0.00000000
#
# E+PT2        -193.59483088     0.00000000
# E+rPT2       -193.40503332     0.00000000
# ============ =============================
 
 N_det             =           10
 N_states          =            1
 
 * State            1
 < S^2 >         =   9.156478755398920E-003
 E               =   -192.839399199144     
 Variance        =    2.01866066468635     
 PT norm         =   0.579265307323073     
 PT2             =  -0.755431680465025     
 rPT2            =  -0.565634116396927     
 E+PT2            =   -193.594830879609       +/-   0.000000000000000E+000
 E+rPT2           =   -193.405033315541       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.421610507646     
 Vee  =    220.023821647429     
 Vecp =   0.000000000000000E+000
 T    =    192.668373784908     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.5721       -193.80785627
    -0.5788       -194.17495776
 =========== ===================
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.901627 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.856785  s ] [ CPU  TIME:     800.578198  s ] <<<<< ..
 
* Energy of state    1                              -192.8479521839317    
* S^2 of state    1                                 0.1752689738782139E-01
* Saved determinants                                            20
--------------------------------------------------------------------------------
* Number of unique beta determinants                            12
* Number of unique alpha determinants                           13
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.901722 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.935941  s ] [ CPU  TIME:     806.106062  s ] <<<<< ..
 
* Number of generators                                          20
 
.. >>>>> [ RES  MEM :       1.901722 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.936306  s ] [ CPU  TIME:     806.132522  s ] <<<<< ..
 
* Number of selectors                                           20
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -192.8479521839317    
 
.. >>>>> [ RES  MEM :       1.901722 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.940877  s ] [ CPU  TIME:     806.460001  s ] <<<<< ..
 
* Number of generators                                          20
 
.. >>>>> [ RES  MEM :       1.901722 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      13.941236  s ] [ CPU  TIME:     806.486347  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)                                       0.5617862194776535E-02
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
        19   -193.5855878410    0.00        2.0010471401    0.3202855776      0.4104          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.902302 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.369303  s ] [ CPU  TIME:     825.594730  s ] <<<<< ..
 
* Number of generators                                          20
 
.. >>>>> [ RES  MEM :       1.902302 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.369673  s ] [ CPU  TIME:     825.620412  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                                 0.6623875828610118E-01
 
Summary at N_det =           20
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -192.84795218
# PT2            -0.73763566     0.00000000
# rPT2           -0.55869402     0.00000000
#
# E+PT2        -193.58558784     0.00000000
# E+rPT2       -193.40664620     0.00000000
# ============ =============================
 
 N_det             =           20
 N_states          =            1
 
 * State            1
 < S^2 >         =   1.752689738782139E-002
 E               =   -192.847952183932     
 Variance        =    2.00104714014347     
 PT norm         =   0.565937786008987     
 PT2             =  -0.737635657049815     
 rPT2            =  -0.558694020101607     
 E+PT2            =   -193.585587840982       +/-   0.000000000000000E+000
 E+rPT2           =   -193.406646204033       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.491952938053     
 Vee  =    220.050245850187     
 Vecp =   0.000000000000000E+000
 T    =    192.703739027769     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.5656       -193.53648751
    -0.5721       -193.66431303
    -0.5788       -193.93527421
 =========== ===================
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.903244 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.431978  s ] [ CPU  TIME:     829.860489  s ] <<<<< ..
 
* Energy of state    1                              -192.8581877404371    
* S^2 of state    1                                 0.7538385263512399E-02
* Saved determinants                                            40
--------------------------------------------------------------------------------
* Number of unique beta determinants                            23
* Number of unique alpha determinants                           23
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.903297 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.499089  s ] [ CPU  TIME:     834.515090  s ] <<<<< ..
 
* Number of generators                                          40
 
.. >>>>> [ RES  MEM :       1.903297 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.499452  s ] [ CPU  TIME:     834.541118  s ] <<<<< ..
 
* Number of selectors                                           40
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -192.8581877404371    
 
.. >>>>> [ RES  MEM :       1.903297 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.504023  s ] [ CPU  TIME:     834.864307  s ] <<<<< ..
 
* Number of generators                                          40
 
.. >>>>> [ RES  MEM :       1.903297 GB ] [ VIRT MEM :       8.125744 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      14.504379  s ] [ CPU  TIME:     834.889814  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)                                       0.5834470689296723E-02
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
        39   -193.5771364404    0.00        1.9788858901    0.3053850356      0.5625          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.903416 GB ] [ VIRT MEM :       8.125885 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.087921  s ] [ CPU  TIME:     865.154004  s ] <<<<< ..
 
* Number of generators                                          40
 
.. >>>>> [ RES  MEM :       1.903416 GB ] [ VIRT MEM :       8.125885 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.088283  s ] [ CPU  TIME:     865.179953  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                                 0.8302691114227122E-01
 
Summary at N_det =           40
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -192.85818774
# PT2            -0.71894870     0.00000000
# rPT2           -0.55075605     0.00000000
#
# E+PT2        -193.57713644     0.00000000
# E+rPT2       -193.40894379     0.00000000
# ============ =============================
 
 N_det             =           40
 N_states          =            1
 
 * State            1
 < S^2 >         =   7.538385263512399E-003
 E               =   -192.858187740437     
 Variance        =    1.97888589010909     
 PT norm         =   0.552616535721506     
 PT2             =  -0.718948699943893     
 rPT2            =  -0.550756045429472     
 E+PT2            =   -193.577136440381       +/-   0.000000000000000E+000
 E+rPT2           =   -193.408943785867       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.532183321914     
 Vee  =    220.058264774888     
 Vecp =   0.000000000000000E+000
 T    =    192.725714930423     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.5587       -193.56835562
    -0.5656       -193.55398496
    -0.5721       -193.61782267
    -0.5788       -193.80101942
 =========== ===================
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.904522 GB ] [ VIRT MEM :       8.137768 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.139494  s ] [ CPU  TIME:     868.654114  s ] <<<<< ..
 
* Energy of state    1                              -192.8688492839821    
* S^2 of state    1                                 0.2392082765884505E-02
* Saved determinants                                            80
--------------------------------------------------------------------------------
* Number of unique beta determinants                            41
* Number of unique alpha determinants                           41
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.904694 GB ] [ VIRT MEM :       8.137768 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.202573  s ] [ CPU  TIME:     872.992475  s ] <<<<< ..
 
* Number of generators                                          80
 
.. >>>>> [ RES  MEM :       1.904694 GB ] [ VIRT MEM :       8.137768 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.202962  s ] [ CPU  TIME:     873.019928  s ] <<<<< ..
 
* Number of selectors                                           80
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -192.8688492839821    
 
.. >>>>> [ RES  MEM :       1.904694 GB ] [ VIRT MEM :       8.137768 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.208204  s ] [ CPU  TIME:     873.385220  s ] <<<<< ..
 
* Number of generators                                          80
 
.. >>>>> [ RES  MEM :       1.904694 GB ] [ VIRT MEM :       8.137768 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      15.208570  s ] [ CPU  TIME:     873.411256  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)                                       0.6267687678337098E-02
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
        78   -193.5695697347    0.00        1.9556559262    0.2922726022      0.9484          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.905376 GB ] [ VIRT MEM :       8.137768 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      16.270294  s ] [ CPU  TIME:     938.886424  s ] <<<<< ..
 
* Number of generators                                          80
 
.. >>>>> [ RES  MEM :       1.905376 GB ] [ VIRT MEM :       8.137768 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      16.270666  s ] [ CPU  TIME:     938.912517  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                                 0.1004191676689458    
 
Summary at N_det =           80
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -192.86884928
# PT2            -0.70072045     0.00000000
# rPT2           -0.54223888     0.00000000
#
# E+PT2        -193.56956973     0.00000000
# E+rPT2       -193.41108817     0.00000000
# ============ =============================
 
 N_det             =           80
 N_states          =            1
 
 * State            1
 < S^2 >         =   2.392082765884505E-003
 E               =   -192.868849283982     
 Variance        =    1.95565592618381     
 PT norm         =   0.540622421074845     
 PT2             =  -0.700720450748185     
 rPT2            =  -0.542238881774761     
 E+PT2            =   -193.569569734730       +/-   0.000000000000000E+000
 E+rPT2           =   -193.411088165757       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.570454137589     
 Vee  =    220.064749376594     
 Vecp =   0.000000000000000E+000
 T    =    192.746839600848     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.5508       -193.54760851
    -0.5587       -193.55739229
    -0.5656       -193.55323031
    -0.5721       -193.59283534
    -0.5788       -193.72102752
 =========== ===================
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.906288 GB ] [ VIRT MEM :       8.137836 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      16.320824  s ] [ CPU  TIME:     942.368957  s ] <<<<< ..
 
* Energy of state    1                              -192.8827030934348    
* S^2 of state    1                                 0.1251144239471812E-01
* Saved determinants                                           160
--------------------------------------------------------------------------------
* Number of unique beta determinants                            72
* Number of unique alpha determinants                           72
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.906345 GB ] [ VIRT MEM :       8.137836 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      16.375471  s ] [ CPU  TIME:     946.131479  s ] <<<<< ..
 
* Number of generators                                         160
 
.. >>>>> [ RES  MEM :       1.906345 GB ] [ VIRT MEM :       8.137836 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      16.375838  s ] [ CPU  TIME:     946.158445  s ] <<<<< ..
 
* Number of selectors                                          160
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -192.8827030934348    
 
.. >>>>> [ RES  MEM :       1.906345 GB ] [ VIRT MEM :       8.137836 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      16.380233  s ] [ CPU  TIME:     946.473404  s ] <<<<< ..
 
* Number of generators                                         160
 
.. >>>>> [ RES  MEM :       1.906345 GB ] [ VIRT MEM :       8.137836 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      16.380598  s ] [ CPU  TIME:     946.499976  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)                                       0.7134121656417847E-02
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
        84   -193.5545982552   0.609E-02    1.9281471525    0.2731041644      1.0015          
       155   -193.5613013230    0.00        1.9242012415    0.2778494201      1.3569          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.906364 GB ] [ VIRT MEM :       8.137836 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      17.752785  s ] [ CPU  TIME:    1036.085905  s ] <<<<< ..
 
* Number of generators                                         160
 
.. >>>>> [ RES  MEM :       1.906364 GB ] [ VIRT MEM :       8.137836 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      17.753170  s ] [ CPU  TIME:    1036.111052  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                                 0.1228602122261107    
 
Summary at N_det =          160
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -192.88270309
# PT2            -0.67859823     0.00000000
# rPT2           -0.53104710     0.00000000
#
# E+PT2        -193.56130132     0.00000000
# E+rPT2       -193.41375019     0.00000000
# ============ =============================
 
 N_det             =          160
 N_states          =            1
 
 * State            1
 < S^2 >         =   1.251144239471812E-002
 E               =   -192.882703093435     
 Variance        =    1.92420124149078     
 PT norm         =   0.527114238160219     
 PT2             =  -0.678598229537996     
 rPT2            =  -0.531047100604523     
 E+PT2            =   -193.561301322973       +/-   0.000000000000000E+000
 E+rPT2           =   -193.413750194039       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.554796404549     
 Vee  =    220.031590341798     
 Vecp =   0.000000000000000E+000
 T    =    192.750487093152     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.5422       -193.54006274
    -0.5508       -193.54311253
    -0.5587       -193.54958209
    -0.5656       -193.54928575
    -0.5721       -193.57495317
    -0.5788       -193.66393973
 =========== ===================
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.914135 GB ] [ VIRT MEM :       8.141907 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      17.866101  s ] [ CPU  TIME:    1043.870925  s ] <<<<< ..
 
* Energy of state    1                              -192.9018454508144    
* S^2 of state    1                                 0.2088570769237913E-01
* Saved determinants                                           320
--------------------------------------------------------------------------------
* Number of unique beta determinants                           122
* Number of unique alpha determinants                          122
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.914307 GB ] [ VIRT MEM :       8.141907 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      17.936258  s ] [ CPU  TIME:    1048.687383  s ] <<<<< ..
 
* Number of generators                                         320
 
.. >>>>> [ RES  MEM :       1.914307 GB ] [ VIRT MEM :       8.141907 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      17.936627  s ] [ CPU  TIME:    1048.714398  s ] <<<<< ..
 
* Number of selectors                                          320
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -192.9018454508144    
 
.. >>>>> [ RES  MEM :       1.914307 GB ] [ VIRT MEM :       8.141907 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      17.941063  s ] [ CPU  TIME:    1049.032342  s ] <<<<< ..
 
* Number of generators                                         320
 
.. >>>>> [ RES  MEM :       1.914307 GB ] [ VIRT MEM :       8.141907 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      17.941430  s ] [ CPU  TIME:    1049.058952  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)                                       0.8866989612579345E-02
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.4207280118   0.156        1.8007202625    0.1896041744      1.0428          
       274   -193.5508358091   0.222E-02    1.8852301515    0.2585049039      2.0647          
       313   -193.5507458364    0.00        1.8810413323    0.2587604636      2.2911          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.914406 GB ] [ VIRT MEM :       8.141907 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      20.259991  s ] [ CPU  TIME:    1206.555934  s ] <<<<< ..
 
* Number of generators                                         320
 
.. >>>>> [ RES  MEM :       1.914406 GB ] [ VIRT MEM :       8.141907 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      20.260355  s ] [ CPU  TIME:    1206.578295  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                                 0.1535641738545147    
 
Summary at N_det =          320
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -192.90184545
# PT2            -0.64890039     0.00000000
# rPT2           -0.51550744     0.00000000
#
# E+PT2        -193.55074584     0.00000000
# E+rPT2       -193.41735289     0.00000000
# ============ =============================
 
 N_det             =          320
 N_states          =            1
 
 * State            1
 < S^2 >         =   2.088570769237913E-002
 E               =   -192.901845450814     
 Variance        =    1.88104133227048     
 PT norm         =   0.508685033817181     
 PT2             =  -0.648900385605725     
 rPT2            =  -0.515507441133515     
 E+PT2            =   -193.550745836420       +/-   0.000000000000000E+000
 E+rPT2           =   -193.417352891948       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.681511308815     
 Vee  =    220.086426359992     
 Vecp =   0.000000000000000E+000
 T    =    192.803223621843     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.5310       -193.53686758
    -0.5422       -193.53809586
    -0.5508       -193.54006263
    -0.5587       -193.54419380
    -0.5656       -193.54510745
    -0.5721       -193.56161358
    -0.5788       -193.62140023
 =========== ===================
 
 Diagonalization of H using Lapack
 
.. >>>>> [ RES  MEM :       1.925652 GB ] [ VIRT MEM :       8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      20.588059  s ] [ CPU  TIME:    1229.572098  s ] <<<<< ..
 
* Energy of state    1                              -192.9284861803775    
* S^2 of state    1                                 0.2602501569710365E-01
* Saved determinants                                           640
--------------------------------------------------------------------------------
* Number of unique beta determinants                           217
* Number of unique alpha determinants                          218
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.925652 GB ] [ VIRT MEM :       8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      20.657434  s ] [ CPU  TIME:    1233.970155  s ] <<<<< ..
 
* Number of generators                                         640
 
.. >>>>> [ RES  MEM :       1.925652 GB ] [ VIRT MEM :       8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      20.657798  s ] [ CPU  TIME:    1233.996364  s ] <<<<< ..
 
* Number of selectors                                          640
* Number of comb teeth                                           1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -192.9284861803775    
 
.. >>>>> [ RES  MEM :       1.925652 GB ] [ VIRT MEM :       8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      20.662958  s ] [ CPU  TIME:    1234.361176  s ] <<<<< ..
 
* Number of generators                                         640
 
.. >>>>> [ RES  MEM :       1.925652 GB ] [ VIRT MEM :       8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      20.663323  s ] [ CPU  TIME:    1234.387315  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)                                       0.1233272552490234E-01
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.4273733422   0.129        1.7664226979    0.1747823600      1.4450          
       310   -193.5383143695   0.304E-02    1.8294634093    0.2337598101      2.4585          
       503   -193.5383622626   0.214E-02    1.8251145588    0.2341343686      3.5127          
       630   -193.5378618026    0.00        1.8231962342    0.2340472064      4.1412          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.923996 GB ] [ VIRT MEM :       8.274883 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      24.829901  s ] [ CPU  TIME:    1521.933854  s ] <<<<< ..
 
* Number of generators                                         640
 
.. >>>>> [ RES  MEM :       1.923996 GB ] [ VIRT MEM :       8.274883 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      24.830269  s ] [ CPU  TIME:    1521.959110  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                                 0.1957206499721882    
 
Summary at N_det =          640
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -192.92848618
# PT2            -0.60937562     0.00000000
# rPT2           -0.49380252     0.00000000
#
# E+PT2        -193.53786180     0.00000000
# E+rPT2       -193.42228870     0.00000000
# ============ =============================
 
 N_det             =          640
 N_states          =            1
 
 * State            1
 < S^2 >         =   2.602501569710365E-002
 E               =   -192.928486180378     
 Variance        =    1.82319623418303     
 PT norm         =   0.483784256051571     
 PT2             =  -0.609375622187650     
 rPT2            =  -0.493802521512669     
 E+PT2            =   -193.537861802565       +/-   0.000000000000000E+000
 E+rPT2           =   -193.422288701890       +/-   0.000000000000000E+000
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.678308577450     
 Vee  =    220.035014436773     
 Vecp =   0.000000000000000E+000
 T    =    192.824792084135     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.5155       -193.53458193
    -0.5310       -193.53544827
    -0.5422       -193.53638155
    -0.5508       -193.53771290
    -0.5587       -193.54035035
    -0.5656       -193.54144544
    -0.5721       -193.55187646
 =========== ===================
 
* Number of unique alpha determinants                          349
* Number of unique beta determinants                           349
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.924110 GB ] [ VIRT MEM :       8.274883 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      24.874777  s ] [ CPU  TIME:    1525.002060  s ] <<<<< ..
 
.. >>>>> [ IO READ: state_following ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.924110 GB ] [ VIRT MEM :       8.274883 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      24.875684  s ] [ CPU  TIME:    1525.066399  s ] <<<<< ..
 
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.924110 GB ] [ VIRT MEM :       8.274883 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      24.876907  s ] [ CPU  TIME:    1525.152026  s ] <<<<< ..
 
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
 
.. >>>>> [ RES  MEM :       1.924110 GB ] [ VIRT MEM :       8.274883 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      24.877638  s ] [ CPU  TIME:    1525.203883  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.924110 GB ] [ VIRT MEM :       8.274883 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      24.877982  s ] [ CPU  TIME:    1525.228111  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)                                        0.2853117883205414E-02

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -192.9285100873    0.026007   0.190E-01
   2   -192.9638361531    0.036554   0.153E-02
   3   -192.9641926641    0.035830   0.412E-04
   4   -192.9642307699    0.036445   0.117E-05
   5   -192.9642321864    0.036443   0.188E-07
   6   -192.9642322154    0.036439   0.332E-09
   7   -192.9642322159    0.036439   0.453E-11
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       1.925476 GB ] [ VIRT MEM :       8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      24.931439  s ] [ CPU  TIME:    1529.029837  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.925476 GB ] [ VIRT MEM :       8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      24.931815  s ] [ CPU  TIME:    1529.057535  s ] <<<<< ..
 
* Energy of state    1                              -192.9642322158820    
* S^2 of state    1                                 0.3643900416175658E-01
* Saved determinants                                          1280
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.925632 GB ] [ VIRT MEM :       8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      25.043165  s ] [ CPU  TIME:    1535.961357  s ] <<<<< ..
 
* Number of generators                                        1280
 
.. >>>>> [ RES  MEM :       1.925632 GB ] [ VIRT MEM :       8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      25.043531  s ] [ CPU  TIME:    1535.987881  s ] <<<<< ..
 
* Number of selectors                                         1280
* Number of comb teeth                                          52
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -192.9642322158820    
 
.. >>>>> [ RES  MEM :       1.925632 GB ] [ VIRT MEM :       8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      25.054710  s ] [ CPU  TIME:    1536.787437  s ] <<<<< ..
 
* Number of generators                                        1280
 
.. >>>>> [ RES  MEM :       1.925632 GB ] [ VIRT MEM :       8.278793 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      25.055087  s ] [ CPU  TIME:    1536.814638  s ] <<<<< ..
 
* Number of selectors                                         1280
* Number of comb teeth                                          52
* pt2_n_tasks_max                                                1
* Number of tasks                                             1280
* Number of fragmented tasks                                     0
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.1926571726799011E-01
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.5239503059   0.227E-03    1.7435272896    0.2052200126      2.3243          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.923939 GB ] [ VIRT MEM :       8.275730 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      27.900773  s ] [ CPU  TIME:    1731.092995  s ] <<<<< ..
 
* Number of generators                                        1280
 
.. >>>>> [ RES  MEM :       1.923939 GB ] [ VIRT MEM :       8.275730 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      27.901162  s ] [ CPU  TIME:    1731.119645  s ] <<<<< ..
 
* Number of selectors                                         1280
* Number of comb teeth                                          52
* pt2_n_tasks_max                                                1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.2513468049617306    
 
Summary at N_det =         1280
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -192.96423222
# PT2            -0.55968613     0.00025829
# rPT2           -0.46439556     0.00021432
#
# E+PT2        -193.52391835     0.00025829
# E+rPT2       -193.42862777     0.00021432
# ============ =============================
 
 N_det             =         1280
 N_states          =            1
 
 * State            1
 < S^2 >         =   3.643900416175658E-002
 E               =   -192.964232215882     
 Variance        =    1.74380125821281     
 PT norm         =   0.452981997425580     
 PT2             =  -0.559686131173416     
 rPT2            =  -0.464395557508140     
 E+PT2            =   -193.523918347055       +/-   2.582942655619087E-004
 E+rPT2           =   -193.428627773390       +/-   2.143178163183966E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.655738136515     
 Vee  =    219.956515246354     
 Vecp =   0.000000000000000E+000
 T    =    192.844974798115     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.4938       -193.52873456
    -0.5155       -193.53097739
    -0.5310       -193.53232575
    -0.5422       -193.53339365
    -0.5508       -193.53454558
    -0.5587       -193.53641842
    -0.5656       -193.53748632
 =========== ===================
 
* Number of unique alpha determinants                          589
* Number of unique beta determinants                           589
 
.. >>>>> [ RES  MEM :       1.924072 GB ] [ VIRT MEM :       8.275730 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      27.967864  s ] [ CPU  TIME:    1735.758711  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)                                        0.5259655416011810E-02

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -192.9642685122    0.036417   0.218E-01
   2   -193.0079351999    0.043615   0.163E-02
   3   -193.0084039938    0.042542   0.477E-04
   4   -193.0084515257    0.043290   0.129E-05
   5   -193.0084533062    0.043311   0.382E-07
   6   -193.0084533622    0.043309   0.871E-09
   7   -193.0084533635    0.043309   0.103E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       1.926796 GB ] [ VIRT MEM :       8.276886 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.006425  s ] [ CPU  TIME:    1738.526413  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.926796 GB ] [ VIRT MEM :       8.276886 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.006775  s ] [ CPU  TIME:    1738.553094  s ] <<<<< ..
 
* Energy of state    1                              -193.0084533634782    
* S^2 of state    1                                 0.4330925793792854E-01
* Saved determinants                                          2560
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.926983 GB ] [ VIRT MEM :       8.276886 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.300874  s ] [ CPU  TIME:    1756.703412  s ] <<<<< ..
 
* Number of generators                                        2560
 
.. >>>>> [ RES  MEM :       1.926983 GB ] [ VIRT MEM :       8.276886 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.301258  s ] [ CPU  TIME:    1756.731854  s ] <<<<< ..
 
* Number of selectors                                         2560
* Number of comb teeth                                          68
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -193.0084533634782    
 
.. >>>>> [ RES  MEM :       1.926983 GB ] [ VIRT MEM :       8.276886 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.310932  s ] [ CPU  TIME:    1757.423659  s ] <<<<< ..
 
* Number of generators                                        2560
 
.. >>>>> [ RES  MEM :       1.926983 GB ] [ VIRT MEM :       8.276886 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      28.311307  s ] [ CPU  TIME:    1757.451393  s ] <<<<< ..
 
* Number of selectors                                         2560
* Number of comb teeth                                          68
* pt2_n_tasks_max                                                1
* Number of tasks                                             2560
* Number of fragmented tasks                                     0
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.3312913775444030E-01
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.5103792123   0.854E-03    1.6439736754    0.1739652015      4.0563          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.944046 GB ] [ VIRT MEM :       8.307011 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      32.881347  s ] [ CPU  TIME:    2074.144765  s ] <<<<< ..
 
* Number of generators                                        2560
 
.. >>>>> [ RES  MEM :       1.944046 GB ] [ VIRT MEM :       8.307011 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      32.881733  s ] [ CPU  TIME:    2074.170469  s ] <<<<< ..
 
* Number of selectors                                         2560
* Number of comb teeth                                          68
* pt2_n_tasks_max                                                1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.3185693985138214    
 
Summary at N_det =         2560
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -193.00845336
# PT2            -0.50267444     0.00034293
# rPT2           -0.42809242     0.00029205
#
# E+PT2        -193.51112781     0.00034293
# E+rPT2       -193.43654578     0.00029205
# ============ =============================
 
 N_det             =         2560
 N_states          =            1
 
 * State            1
 < S^2 >         =   4.330925793792854E-002
 E               =   -193.008453363478     
 Variance        =    1.64607195447328     
 PT norm         =   0.417396024493589     
 PT2             =  -0.502674442575520     
 rPT2            =  -0.428092420301623     
 E+PT2            =   -193.511127806054       +/-   3.429310262953396E-004
 E+rPT2           =   -193.436545783780       +/-   2.920502030919067E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.696088346660     
 Vee  =    219.913309864959     
 Vecp =   0.000000000000000E+000
 T    =    192.884309242059     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.4644       -193.52991623
    -0.4938       -193.52943523
    -0.5155       -193.53031309
    -0.5310       -193.53114906
    -0.5422       -193.53191136
    -0.5508       -193.53274108
    -0.5587       -193.53401979
 =========== ===================
 
* Number of unique alpha determinants                         1014
* Number of unique beta determinants                          1014
 
.. >>>>> [ RES  MEM :       1.944103 GB ] [ VIRT MEM :       8.307011 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      32.958806  s ] [ CPU  TIME:    2079.514724  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)                                        0.9910251945257187E-02

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -193.0085007143    0.043216   0.241E-01
   2   -193.0608721019    0.049242   0.152E-02
   3   -193.0614076854    0.047680   0.522E-04
   4   -193.0614641638    0.048271   0.144E-05
   5   -193.0614664027    0.048315   0.446E-07
   6   -193.0614664722    0.048321   0.865E-09
   7   -193.0614664736    0.048323   0.136E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       1.950680 GB ] [ VIRT MEM :       8.307011 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      33.029721  s ] [ CPU  TIME:    2084.552391  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       1.949444 GB ] [ VIRT MEM :       8.303104 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      33.030325  s ] [ CPU  TIME:    2084.595475  s ] <<<<< ..
 
* Energy of state    1                              -193.0614664736029    
* S^2 of state    1                                 0.4832260069913553E-01
* Saved determinants                                          5120
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       1.949444 GB ] [ VIRT MEM :       8.303104 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      33.233764  s ] [ CPU  TIME:    2094.478790  s ] <<<<< ..
 
* Number of generators                                        5120
 
.. >>>>> [ RES  MEM :       1.949444 GB ] [ VIRT MEM :       8.303104 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      33.234161  s ] [ CPU  TIME:    2094.507089  s ] <<<<< ..
 
* Number of selectors                                         5120
* Number of comb teeth                                          85
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -193.0614664736029    
 
.. >>>>> [ RES  MEM :       1.951340 GB ] [ VIRT MEM :       8.303104 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      33.243054  s ] [ CPU  TIME:    2095.135546  s ] <<<<< ..
 
* Number of generators                                        5120
 
.. >>>>> [ RES  MEM :       1.951340 GB ] [ VIRT MEM :       8.303104 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      33.243433  s ] [ CPU  TIME:    2095.162812  s ] <<<<< ..
 
* Number of selectors                                         5120
* Number of comb teeth                                          85
* pt2_n_tasks_max                                                1
* Number of tasks                                             5120
* Number of fragmented tasks                                     0
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.6085553169250488E-01
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.5016384872   0.127E-03    1.5303239976    0.1426704214      7.5272          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       2.009346 GB ] [ VIRT MEM :       8.365795 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      41.574352  s ] [ CPU  TIME:    2680.644287  s ] <<<<< ..
 
* Number of generators                                        5120
 
.. >>>>> [ RES  MEM :       2.009346 GB ] [ VIRT MEM :       8.365795 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      41.574727  s ] [ CPU  TIME:    2680.670944  s ] <<<<< ..
 
* Number of selectors                                         5120
* Number of comb teeth                                          85
* pt2_n_tasks_max                                                1
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
* Correlation ratio                                 0.3968063015167173    
 
Summary at N_det =         5120
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -193.06146647
# PT2            -0.43968330     0.00035582
# rPT2           -0.38481367     0.00031141
#
# E+PT2        -193.50114978     0.00035582
# E+rPT2       -193.44628014     0.00031141
# ============ =============================
 
 N_det             =         5120
 N_states          =            1
 
 * State            1
 < S^2 >         =   4.832260069913553E-002
 E               =   -193.061466473603     
 Variance        =    1.52781403625626     
 PT norm         =   0.377607670582805     
 PT2             =  -0.439683304527035     
 rPT2            =  -0.384813665629061     
 E+PT2            =   -193.501149778130       +/-   3.558152052498529E-004
 E+rPT2           =   -193.446280139232       +/-   3.114117638968335E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.656290938232     
 Vee  =    219.807103380565     
 Vecp =   0.000000000000000E+000
 T    =    192.897705207899     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.4281       -193.53283330
    -0.4644       -193.53163425
    -0.4938       -193.53089306
    -0.5155       -193.53105955
    -0.5310       -193.53142188
    -0.5422       -193.53184200
    -0.5508       -193.53235289
 =========== ===================
 
* Number of unique alpha determinants                         1695
* Number of unique beta determinants                          1695
 
.. >>>>> [ RES  MEM :       2.010021 GB ] [ VIRT MEM :       8.365795 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      41.651600  s ] [ CPU  TIME:    2686.023811  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)                                        0.1871219277381897E-01

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -193.0614735263    0.048315   0.252E-01
   2   -193.1220510941    0.048664   0.149E-02
   3   -193.1226723170    0.046796   0.504E-04
   4   -193.1227341262    0.047167   0.164E-05
   5   -193.1227365668    0.047176   0.868E-07
   6   -193.1227367012    0.047172   0.208E-08
   7   -193.1227367050    0.047175   0.431E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       2.022041 GB ] [ VIRT MEM :       8.374973 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      41.796849  s ] [ CPU  TIME:    2696.309799  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       2.019592 GB ] [ VIRT MEM :       8.370384 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      41.797621  s ] [ CPU  TIME:    2696.364980  s ] <<<<< ..
 
* Energy of state    1                              -193.1227367049868    
* S^2 of state    1                                 0.4717527282583049E-01
* Saved determinants                                         10240
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       2.020924 GB ] [ VIRT MEM :       8.370384 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      42.138519  s ] [ CPU  TIME:    2711.305837  s ] <<<<< ..
 
* Number of generators                                       10240
 
.. >>>>> [ RES  MEM :       2.020924 GB ] [ VIRT MEM :       8.370384 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      42.138924  s ] [ CPU  TIME:    2711.334754  s ] <<<<< ..
 
* Number of selectors                                        10240
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                2
* PT2 Energy denominator                            -193.1227367049868    
 
.. >>>>> [ RES  MEM :       2.019863 GB ] [ VIRT MEM :       8.366478 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      42.148731  s ] [ CPU  TIME:    2712.028729  s ] <<<<< ..
 
* Number of generators                                       10240
 
.. >>>>> [ RES  MEM :       2.019863 GB ] [ VIRT MEM :       8.366478 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      42.149081  s ] [ CPU  TIME:    2712.053730  s ] <<<<< ..
 
* Number of selectors                                        10240
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                2
* Number of tasks                                            10732
* Number of fragmented tasks                                   492
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.1163445293903351    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.4961892961   0.518E-03    1.3896089513    0.1122006064      7.2139          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       2.148037 GB ] [ VIRT MEM :       8.491180 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      50.928296  s ] [ CPU  TIME:    3334.302580  s ] <<<<< ..
 
* Number of generators                                       10240
 
.. >>>>> [ RES  MEM :       2.148037 GB ] [ VIRT MEM :       8.491180 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      50.928692  s ] [ CPU  TIME:    3334.331771  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                                 0.4833564454527142    
 
Summary at N_det =        10240
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -193.12273670
# PT2            -0.37382116     0.00014925
# rPT2           -0.33606974     0.00013418
#
# E+PT2        -193.49655786     0.00014925
# E+rPT2       -193.45880645     0.00013418
# ============ =============================
 
 N_det             =        10240
 N_states          =            1
 
 * State            1
 < S^2 >         =   4.717527282583049E-002
 E               =   -193.122736704987     
 Variance        =    1.39030991337530     
 PT norm         =   0.335159793344940     
 PT2             =  -0.373821155906191     
 rPT2            =  -0.336069740547706     
 E+PT2            =   -193.496557860893       +/-   1.492483437905550E-004
 E+rPT2           =   -193.458806445535       +/-   1.341760662348750E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.642522114118     
 Vee  =    219.715159075922     
 Vecp =   0.000000000000000E+000
 T    =    192.914610457044     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.3848       -193.54517028
    -0.4281       -193.53997907
    -0.4644       -193.53722885
    -0.4938       -193.53557228
    -0.5155       -193.53490249
    -0.5310       -193.53465454
    -0.5422       -193.53461767
 =========== ===================
 
* Number of unique alpha determinants                         2856
* Number of unique beta determinants                          2856
 
.. >>>>> [ RES  MEM :       2.148144 GB ] [ VIRT MEM :       8.487274 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      51.061112  s ] [ CPU  TIME:    3343.751859  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)                                        0.3572228923439980E-01

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -193.1227443984    0.047187   0.250E-01
   2   -193.1896416973    0.043649   0.141E-02
   3   -193.1903327912    0.041920   0.494E-04
   4   -193.1904002146    0.042089   0.129E-05
   5   -193.1904024960    0.042071   0.632E-07
   6   -193.1904026106    0.042067   0.197E-08
   7   -193.1904026143    0.042069   0.568E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       2.168499 GB ] [ VIRT MEM :       8.510426 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      51.398978  s ] [ CPU  TIME:    3368.015348  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       2.161209 GB ] [ VIRT MEM :       8.496555 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      51.400439  s ] [ CPU  TIME:    3368.120796  s ] <<<<< ..
 
* Energy of state    1                              -193.1904026143378    
* S^2 of state    1                                 0.4206937102063144E-01
* Saved determinants                                         20480
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       2.158142 GB ] [ VIRT MEM :       8.487274 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      51.877461  s ] [ CPU  TIME:    3388.424458  s ] <<<<< ..
 
* Number of generators                                       20480
 
.. >>>>> [ RES  MEM :       2.158142 GB ] [ VIRT MEM :       8.487274 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      51.877900  s ] [ CPU  TIME:    3388.455077  s ] <<<<< ..
 
* Number of selectors                                        20480
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                3
* PT2 Energy denominator                            -193.1904026143378    
 
.. >>>>> [ RES  MEM :       2.156708 GB ] [ VIRT MEM :       8.479462 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      51.889545  s ] [ CPU  TIME:    3389.280360  s ] <<<<< ..
 
* Number of generators                                       20480
 
.. >>>>> [ RES  MEM :       2.156708 GB ] [ VIRT MEM :       8.479462 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      51.889979  s ] [ CPU  TIME:    3389.311172  s ] <<<<< ..
 
* Number of selectors                                        20480
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                3
* Number of tasks                                            21884
* Number of fragmented tasks                                   702
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.2272848546504974    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.4951924986   0.955E-03    1.2314542721    0.0837552247      9.7854          
         7   -193.4960057039   0.932E-03    1.2319439036    0.0840823577     11.1144          
        12   -193.4959184813   0.531E-03    1.2293503353    0.0841757681     12.6784          
        14   -193.4957712244   0.470E-03    1.2288150416    0.0841308729     14.6318          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       2.362896 GB ] [ VIRT MEM :       8.660473 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      67.190682  s ] [ CPU  TIME:    4477.563678  s ] <<<<< ..
 
* Number of generators                                       20480
 
.. >>>>> [ RES  MEM :       2.362896 GB ] [ VIRT MEM :       8.660473 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      67.191106  s ] [ CPU  TIME:    4477.594217  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                                 0.5756564632331931    
 
Summary at N_det =        20480
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -193.19040261
# PT2            -0.30534871     0.00043754
# rPT2           -0.28165128     0.00040358
#
# E+PT2        -193.49575132     0.00043754
# E+rPT2       -193.47205389     0.00040358
# ============ =============================
 
 N_det             =        20480
 N_states          =            1
 
 * State            1
 < S^2 >         =   4.206937102063144E-002
 E               =   -193.190402614338     
 Variance        =    1.22855004945523     
 PT norm         =   0.290064602652737     
 PT2             =  -0.305348706190189     
 rPT2            =  -0.281651279099019     
 E+PT2            =   -193.495751320528       +/-   4.375355273242574E-004
 E+rPT2           =   -193.472053893437       +/-   4.035793780157183E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.625531691028     
 Vee  =    219.596569729948     
 Vecp =   0.000000000000000E+000
 T    =    192.948543470577     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.3361       -193.54061814
    -0.3848       -193.54249549
    -0.4281       -193.54072784
    -0.4644       -193.53904076
    -0.4938       -193.53775145
    -0.5155       -193.53705519
    -0.5310       -193.53668548
 =========== ===================
 
* Number of unique alpha determinants                         5007
* Number of unique beta determinants                          5006
 
.. >>>>> [ RES  MEM :       2.365082 GB ] [ VIRT MEM :       8.660473 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      67.390888  s ] [ CPU  TIME:    4491.802580  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)                                        0.6923732161521912E-01

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -193.1904096444    0.042071   0.228E-01
   2   -193.2594566312    0.034090   0.115E-02
   3   -193.2601230930    0.032663   0.475E-04
   4   -193.2601922415    0.032642   0.113E-05
   5   -193.2601944106    0.032596   0.590E-07
   6   -193.2601945189    0.032586   0.252E-08
   7   -193.2601945234    0.032587   0.830E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       2.398335 GB ] [ VIRT MEM :       8.704479 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      68.435785  s ] [ CPU  TIME:    4566.774481  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       2.383755 GB ] [ VIRT MEM :       8.676640 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      68.438236  s ] [ CPU  TIME:    4566.950978  s ] <<<<< ..
 
* Energy of state    1                              -193.2601945233623    
* S^2 of state    1                                 0.3258723113201099E-01
* Saved determinants                                         40960
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       2.371136 GB ] [ VIRT MEM :       8.661911 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      69.222527  s ] [ CPU  TIME:    4599.180608  s ] <<<<< ..
 
* Number of generators                                       40960
 
.. >>>>> [ RES  MEM :       2.371136 GB ] [ VIRT MEM :       8.661911 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      69.223021  s ] [ CPU  TIME:    4599.216139  s ] <<<<< ..
 
* Number of selectors                                        40960
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                5
* PT2 Energy denominator                            -193.2601945233623    
 
.. >>>>> [ RES  MEM :       2.371777 GB ] [ VIRT MEM :       8.661911 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      69.237040  s ] [ CPU  TIME:    4600.222578  s ] <<<<< ..
 
* Number of generators                                       40960
 
.. >>>>> [ RES  MEM :       2.371777 GB ] [ VIRT MEM :       8.661911 GB ] <<<<< ..
.. >>>>> [ WALL TIME:      69.237502  s ] [ CPU  TIME:    4600.256226  s ] <<<<< ..
 
* Number of selectors                                        40960
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                5
* Number of tasks                                            56813
* Number of fragmented tasks                                 12988
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.4491655051708222    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.4974888743   0.233E-02    1.0404375340    0.0595782336     11.9388          
         7   -193.4982053969   0.988E-03    1.0440823289    0.0597497782     15.1204          
        10   -193.4984451813   0.698E-03    1.0437992455    0.0598535643     18.6465          
        15   -193.4986805186   0.588E-03    1.0454917299    0.0598921279     20.4945          
        17   -193.4987403113   0.518E-03    1.0451006080    0.0599256281     21.8091          
        18   -193.4986470539   0.525E-03    1.0447930759    0.0599048981     22.8762          
        19   -193.4985715383   0.502E-03    1.0443192030    0.0599009665     24.8007          
        20   -193.4984634129   0.489E-03    1.0439289535    0.0598741291     26.0418          
        24   -193.4981659220   0.419E-03    1.0423759401    0.0598123289     27.9365          
        25   -193.4981676935   0.401E-03    1.0424081649    0.0598083988     29.0635          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       2.726334 GB ] [ VIRT MEM :       8.967464 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     101.923391  s ] [ CPU  TIME:    6928.296524  s ] <<<<< ..
 
* Number of generators                                       40960
 
.. >>>>> [ RES  MEM :       2.726334 GB ] [ VIRT MEM :       8.967464 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     101.923865  s ] [ CPU  TIME:    6928.330264  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                                 0.6681195566599548    
 
Summary at N_det =        40960
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -193.26019452
# PT2            -0.23788472     0.00039566
# rPT2           -0.22446340     0.00037333
#
# E+PT2        -193.49807924     0.00039566
# E+rPT2       -193.48465793     0.00037333
# ============ =============================
 
 N_det             =        40960
 N_states          =            1
 
 * State            1
 < S^2 >         =   3.258723113201099E-002
 E               =   -193.260194523362     
 Variance        =    1.04187759083372     
 PT norm         =   0.244525854807753     
 PT2             =  -0.237884718188960     
 rPT2            =  -0.224463401868359     
 E+PT2            =   -193.498079241551       +/-   3.956570213381415E-004
 E+rPT2           =   -193.484657925231       +/-   3.733342841809454E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.653914162998     
 Vee  =    219.505703807696     
 Vecp =   0.000000000000000E+000
 T    =    192.997999955775     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.2817       -193.53412897
    -0.3361       -193.53683801
    -0.3848       -193.53890823
    -0.4281       -193.53874897
    -0.4644       -193.53809739
    -0.4938       -193.53742652
    -0.5155       -193.53701417
 =========== ===================
 
* Number of unique alpha determinants                         9481
* Number of unique beta determinants                          9482
 
.. >>>>> [ RES  MEM :       2.731613 GB ] [ VIRT MEM :       8.967464 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     102.514300  s ] [ CPU  TIME:    6970.502396  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)                                        0.1367784552276134    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -193.2601974533    0.032590   0.189E-01
   2   -193.3247769045    0.021374   0.854E-03
   3   -193.3253597447    0.020521   0.448E-04
   4   -193.3254277490    0.020459   0.973E-06
   5   -193.3254298137    0.020419   0.523E-07
   6   -193.3254299154    0.020410   0.220E-08
   7   -193.3254299199    0.020410   0.964E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       2.796619 GB ] [ VIRT MEM :       9.061302 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     106.268221  s ] [ CPU  TIME:    7240.107252  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       2.767498 GB ] [ VIRT MEM :       9.005630 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     106.272559  s ] [ CPU  TIME:    7240.419352  s ] <<<<< ..
 
* Energy of state    1                              -193.3254299198730    
* S^2 of state    1                                 0.2041049015774680E-01
* Saved determinants                                         81920
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       2.736599 GB ] [ VIRT MEM :       8.970440 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     107.596299  s ] [ CPU  TIME:    7290.244581  s ] <<<<< ..
 
* Number of generators                                       81920
 
.. >>>>> [ RES  MEM :       2.736599 GB ] [ VIRT MEM :       8.970440 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     107.596878  s ] [ CPU  TIME:    7290.285915  s ] <<<<< ..
 
* Number of selectors                                        81920
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                9
* PT2 Energy denominator                            -193.3254299198730    
 
.. >>>>> [ RES  MEM :       2.748173 GB ] [ VIRT MEM :       8.980228 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     107.624520  s ] [ CPU  TIME:    7292.271238  s ] <<<<< ..
 
* Number of generators                                       81920
 
.. >>>>> [ RES  MEM :       2.748173 GB ] [ VIRT MEM :       8.980228 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     107.625097  s ] [ CPU  TIME:    7292.312791  s ] <<<<< ..
 
* Number of selectors                                        81920
* Number of comb teeth                                         100
* pt2_n_tasks_max                                                9
* Number of tasks                                           130516
* Number of fragmented tasks                                 20605
* Number of threads for PT2                                     72
* Memory (Gb)                                       0.8929268062114716    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.5025810945   0.222E-02    0.8425610015    0.0406780297     12.7565          
         4   -193.5030527564   0.140E-02    0.8462736131    0.0407320034     14.3066          
         6   -193.5034205595   0.105E-02    0.8497810567    0.0407567474     17.8592          
         7   -193.5034732277   0.888E-03    0.8492575012    0.0408131942     23.0803          
         9   -193.5038763155   0.690E-03    0.8510385143    0.0409046657     24.7772          
        10   -193.5039939724   0.626E-03    0.8527779565    0.0408845375     30.8422          
        15   -193.5047933853   0.563E-03    0.8574870810    0.0410285296     32.6841          
        17   -193.5050843470   0.571E-03    0.8602467915    0.0410312960     34.1513          
        18   -193.5049607293   0.552E-03    0.8597622904    0.0409992495     36.1457          
        19   -193.5050324627   0.527E-03    0.8607047150    0.0409927580     37.5915          
        20   -193.5047101719   0.597E-03    0.8587245988    0.0409381831     41.7512          
        23   -193.5045217912   0.536E-03    0.8577015184    0.0408997687     42.8322          
        24   -193.5043576470   0.539E-03    0.8562581291    0.0408919916     45.2260          
        25   -193.5042688440   0.524E-03    0.8554613189    0.0408848235     46.4136          
        27   -193.5041890582   0.528E-03    0.8541291279    0.0409083811     52.0363          
        30   -193.5041156824   0.499E-03    0.8534173959    0.0409108987     53.8842          
        32   -193.5040413452   0.471E-03    0.8531165500    0.0408952610     59.4887          
        34   -193.5039680405   0.448E-03    0.8528176589    0.0408752874     61.7002          
        37   -193.5041788248   0.412E-03    0.8538367835    0.0409236246     63.7572          
        39   -193.5041586887   0.406E-03    0.8537780166    0.0409177677     67.2692          
        41   -193.5040799799   0.391E-03    0.8531971000    0.0409081877     69.1762          
        42   -193.5041136795   0.383E-03    0.8535656734    0.0409059576     70.3493          
        43   -193.5040915792   0.374E-03    0.8537333424    0.0408853926     75.9812          
        47   -193.5042697030   0.329E-03    0.8551657017    0.0409062056     81.3579          
        52   -193.5044096457   0.303E-03    0.8557865866    0.0409385419     82.8920          
        54   -193.5043446195   0.307E-03    0.8555390966    0.0409212620     85.8324          
        55   -193.5043577725   0.301E-03    0.8555209067    0.0409263030     87.2337          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       3.438408 GB ] [ VIRT MEM :       9.575184 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     195.221966  s ] [ CPU  TIME:   13536.548120  s ] <<<<< ..
 
* Number of generators                                       81920
 
.. >>>>> [ RES  MEM :       3.438408 GB ] [ VIRT MEM :       9.575184 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     195.222532  s ] [ CPU  TIME:   13536.588830  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                                 0.7505193740461771    
 
Summary at N_det =        81920
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -193.32542992
# PT2            -0.17892785     0.00030116
# rPT2           -0.17189291     0.00028932
#
# E+PT2        -193.50435777     0.00030116
# E+rPT2       -193.49732283     0.00028932
# ============ =============================
 
 N_det             =        81920
 N_states          =            1
 
 * State            1
 < S^2 >         =   2.041049015774680E-002
 E               =   -193.325429919873     
 Variance        =   0.855520906746535     
 PT norm         =   0.202302503620362     
 PT2             =  -0.178927852630401     
 rPT2            =  -0.171892911265376     
 E+PT2            =   -193.504357772503       +/-   3.011563900366287E-004
 E+rPT2           =   -193.497322831138       +/-   2.893157653688376E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.725107628462     
 Vee  =    219.452304688990     
 Vecp =   0.000000000000000E+000
 T    =    193.057357143434     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.2245       -193.53873404
    -0.2817       -193.53667684
    -0.3361       -193.53729816
    -0.3848       -193.53838381
    -0.4281       -193.53838024
    -0.4644       -193.53801551
    -0.4938       -193.53758230
 =========== ===================
 
* Number of unique beta determinants                         20173
* Number of unique alpha determinants                        20170
 
.. >>>>> [ RES  MEM :       3.437244 GB ] [ VIRT MEM :       9.569336 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     197.353336  s ] [ CPU  TIME:   13689.245770  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)                                        0.2770039066672325    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -193.3254326998    0.020410   0.130E-01
   2   -193.3745208027    0.008578   0.422E-03
   3   -193.3748955614    0.008225   0.382E-04
   4   -193.3749455501    0.008176   0.758E-06
   5   -193.3749471611    0.008159   0.421E-07
   6   -193.3749472443    0.008154   0.196E-08
   7   -193.3749472483    0.008153   0.835E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       3.575394 GB ] [ VIRT MEM :       9.763680 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     211.690930  s ] [ CPU  TIME:   14714.222759  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       3.516872 GB ] [ VIRT MEM :       9.652832 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     211.698625  s ] [ CPU  TIME:   14714.776706  s ] <<<<< ..
 
* Energy of state    1                              -193.3749472482908    
* S^2 of state    1                                 0.8153092747087004E-02
* Saved determinants                                        163840
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       3.445282 GB ] [ VIRT MEM :       9.579098 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     214.280050  s ] [ CPU  TIME:   14790.044888  s ] <<<<< ..
 
* Number of generators                                      163840
 
.. >>>>> [ RES  MEM :       3.445282 GB ] [ VIRT MEM :       9.579098 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     214.280815  s ] [ CPU  TIME:   14790.100395  s ] <<<<< ..
 
* Number of selectors                                       163840
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               17
* PT2 Energy denominator                            -193.3749472482908    
 
.. >>>>> [ RES  MEM :       3.459232 GB ] [ VIRT MEM :       9.593639 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     214.333764  s ] [ CPU  TIME:   14793.902481  s ] <<<<< ..
 
* Number of generators                                      163840
 
.. >>>>> [ RES  MEM :       3.459232 GB ] [ VIRT MEM :       9.593639 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     214.334519  s ] [ CPU  TIME:   14793.957017  s ] <<<<< ..
 
* Number of selectors                                       163840
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               17
* Number of tasks                                           270681
* Number of fragmented tasks                                 29157
* Number of threads for PT2                                     72
* Memory (Gb)                                        1.780449408292770    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.5087079643   0.104E-02    0.6975348136    0.0278990291     24.1159          
         4   -193.5104214591   0.200E-02    0.7059124543    0.0282720734     26.2919          
         5   -193.5101539395   0.151E-02    0.7032391884    0.0282605399     36.0665          
         8   -193.5099619913   0.976E-03    0.7027131428    0.0281987446     39.9226          
         9   -193.5097295086   0.890E-03    0.7017367723    0.0281544295     43.6550          
        10   -193.5097077916   0.793E-03    0.7024134776    0.0281250464     47.2430          
        12   -193.5097926058   0.684E-03    0.7013323053    0.0282039399     51.4572          
        13   -193.5099895170   0.659E-03    0.7030025688    0.0282148748     55.7135          
        14   -193.5101151433   0.622E-03    0.7043281326    0.0282189267     60.1240          
        17   -193.5103142525   0.510E-03    0.7043564696    0.0282910829     72.5520          
        21   -193.5098048131   0.489E-03    0.7016566949    0.0281943594     76.1112          
        22   -193.5096253708   0.500E-03    0.7005420866    0.0281668866     84.1229          
        25   -193.5095647850   0.506E-03    0.7001296882    0.0281519676     85.2710          
        27   -193.5095837564   0.522E-03    0.7001539847    0.0281547788     92.9590          
        30   -193.5096218606   0.474E-03    0.7000983337    0.0281689499     99.4513          
        31   -193.5095308668   0.468E-03    0.6997765438    0.0281417728    102.2700          
        32   -193.5095394613   0.453E-03    0.7000968848    0.0281347034    103.3369          
        33   -193.5095100399   0.440E-03    0.6996218375    0.0281379042    107.2678          
        34   -193.5092920520   0.483E-03    0.6986713256    0.0280780801    109.7819          
        36   -193.5094371556   0.467E-03    0.6994155221    0.0281054780    112.1099          
        37   -193.5095818505   0.477E-03    0.7001930969    0.0281348471    115.9395          
        38   -193.5096211954   0.466E-03    0.7004016364    0.0281435433    117.5100          
        39   -193.5096841824   0.458E-03    0.7008667027    0.0281504389    119.7839          
        40   -193.5098052574   0.463E-03    0.7016590364    0.0281713708    123.0552          
        41   -193.5098396134   0.452E-03    0.7019147732    0.0281752841    124.5223          
        42   -193.5098906862   0.438E-03    0.7022654300    0.0281864363    131.3179          
        46   -193.5099378767   0.439E-03    0.7027196167    0.0281906866    136.2500          
        47   -193.5099130522   0.431E-03    0.7024958573    0.0281867173    138.9610          
        48   -193.5099699881   0.420E-03    0.7026820908    0.0282052018    141.4329          
        50   -193.5101106514   0.418E-03    0.7036719643    0.0282244712    142.7901          
        51   -193.5100386654   0.416E-03    0.7033569576    0.0282075850    146.6869          
        52   -193.5099758048   0.412E-03    0.7028285248    0.0282019107    149.9260          
        54   -193.5098996620   0.404E-03    0.7022143600    0.0281940381    152.5995          
        56   -193.5097933848   0.399E-03    0.7016733726    0.0281718850    156.6530          
        58   -193.5097668343   0.388E-03    0.7015642023    0.0281652637    167.1760          
        63   -193.5099330272   0.366E-03    0.7030023383    0.0281751773    171.5892          
        67   -193.5099087029   0.355E-03    0.7030332756    0.0281650751    173.7901          
        69   -193.5099583967   0.324E-03    0.7033191943    0.0281758151    176.7229          
        71   -193.5099541608   0.316E-03    0.7033400848    0.0281724588    179.7350          
        74   -193.5098955728   0.317E-03    0.7028799921    0.0281646542    191.3790          
        77   -193.5099947204   0.319E-03    0.7033621374    0.0281859513    193.8600          
        80   -193.5100408896   0.313E-03    0.7038823605    0.0281877035    196.1770          
        82   -193.5099991343   0.307E-03    0.7036962850    0.0281780492    198.5189          
        84   -193.5100353461   0.302E-03    0.7038595375    0.0281849233    200.7000          
        86   -193.5100747964   0.296E-03    0.7039723375    0.0281968600    204.1712          
        87   -193.5101034909   0.294E-03    0.7040466315    0.0282047953    205.7420          
        88   -193.5100943721   0.291E-03    0.7040855645    0.0282004981    207.0937          
        91   -193.5101199719   0.281E-03    0.7041243120    0.0282088145    211.0290          
        92   -193.5101069233   0.283E-03    0.7040594514    0.0282062751    214.7231          
        94   -193.5101669572   0.281E-03    0.7045088890    0.0282144659    217.0711          
        96   -193.5101649490   0.277E-03    0.7044642872    0.0282149425    219.7309          
        97   -193.5101284508   0.276E-03    0.7042134264    0.0282095168    222.1933          
        98   -193.5101443550   0.274E-03    0.7043907782    0.0282108583    225.3059          
       103   -193.5101533874   0.264E-03    0.7047302790    0.0282018422    229.4669          
       104   -193.5101289047   0.263E-03    0.7045937645    0.0281974812    232.0196          
       107   -193.5101462581   0.244E-03    0.7046797531    0.0281989621    234.3888          
       110   -193.5101164542   0.239E-03    0.7044571589    0.0281947894    238.3012          
       111   -193.5101002023   0.238E-03    0.7043420759    0.0281920281    244.2057          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       4.071388 GB ] [ VIRT MEM :       9.966213 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     459.280730  s ] [ CPU  TIME:   32278.854814  s ] <<<<< ..
 
* Number of generators                                      163840
 
.. >>>>> [ RES  MEM :       4.071388 GB ] [ VIRT MEM :       9.966213 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     459.281507  s ] [ CPU  TIME:   32278.910208  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                                 0.8117067787087167    
 
Summary at N_det =       163840
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -193.37494725
# PT2            -0.13514748     0.00023335
# rPT2           -0.13144169     0.00022695
#
# E+PT2        -193.51009473     0.00023335
# E+rPT2       -193.50638894     0.00022695
# ============ =============================
 
 N_det             =       163840
 N_states          =            1
 
 * State            1
 < S^2 >         =   8.153092747087004E-003
 E               =   -193.374947248291     
 Variance        =   0.704252173956149     
 PT norm         =   0.167908958569494     
 PT2             =  -0.135147480025602     
 rPT2            =  -0.131441689483025     
 E+PT2            =   -193.510094728316       +/-   2.333482157096136E-004
 E+rPT2           =   -193.506388937774       +/-   2.269497271048672E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.804572508797     
 Vee  =    219.430758301917     
 Vecp =   0.000000000000000E+000
 T    =    193.108851082424     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1719       -193.53584823
    -0.2245       -193.53728595
    -0.2817       -193.53661374
    -0.3361       -193.53701655
    -0.3848       -193.53777932
    -0.4281       -193.53786531
    -0.4644       -193.53767122
 =========== ===================
 
* Number of unique beta determinants                         45914
* Number of unique alpha determinants                        45883
 
.. >>>>> [ RES  MEM :       4.155388 GB ] [ VIRT MEM :      10.054382 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     467.153926  s ] [ CPU  TIME:   32843.863034  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)                                        0.5703319720923901    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -193.3749473209    0.008153   0.587E-02
   2   -193.3983282709    0.002017   0.257E-03
   3   -193.3986640725    0.002056   0.249E-04
   4   -193.3987194840    0.002321   0.619E-05
   5   -193.3987277126    0.002418   0.486E-06
   6   -193.3987283927    0.002419   0.384E-07
   7   -193.3987284558    0.002414   0.270E-08
   8   -193.3987284612    0.002412   0.120E-09
   9   -193.3987284614    0.002412   0.497E-11
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       4.185257 GB ] [ VIRT MEM :      10.148899 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     534.814497  s ] [ CPU  TIME:   37657.497867  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       3.892426 GB ] [ VIRT MEM :       9.781212 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     534.908341  s ] [ CPU  TIME:   37664.237661  s ] <<<<< ..
 
* Energy of state    1                              -193.3987284614440    
* S^2 of state    1                                 0.2411646788515837E-02
* Saved determinants                                        327680
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       3.895935 GB ] [ VIRT MEM :       9.781212 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     539.678688  s ] [ CPU  TIME:   37771.266154  s ] <<<<< ..
 
* Number of generators                                      327680
 
.. >>>>> [ RES  MEM :       3.895935 GB ] [ VIRT MEM :       9.781212 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     539.679844  s ] [ CPU  TIME:   37771.349431  s ] <<<<< ..
 
* Number of selectors                                       327680
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               33
* PT2 Energy denominator                            -193.3987284614440    
 
.. >>>>> [ RES  MEM :       3.925240 GB ] [ VIRT MEM :       9.811001 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     539.802327  s ] [ CPU  TIME:   37780.145745  s ] <<<<< ..
 
* Number of generators                                      327680
 
.. >>>>> [ RES  MEM :       3.925240 GB ] [ VIRT MEM :       9.811001 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     539.803458  s ] [ CPU  TIME:   37780.227439  s ] <<<<< ..
 
* Number of selectors                                       327680
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               33
* Number of tasks                                           511024
* Number of fragmented tasks                                 34482
* Number of threads for PT2                                     72
* Memory (Gb)                                        3.555494612455368    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.5157484920   0.282E-02    0.6402064483    0.0231197936     55.5251          
         4   -193.5151850922   0.199E-02    0.6347002692    0.0230443763     61.0240          
         6   -193.5139324302   0.153E-02    0.6270473551    0.0228369657     72.5841          
         7   -193.5140991294   0.130E-02    0.6265255005    0.0229157218     77.1430          
         8   -193.5143881211   0.115E-02    0.6288970912    0.0229535701     83.9342          
         9   -193.5140361401   0.108E-02    0.6264208699    0.0229020239     96.4421          
        13   -193.5134404914   0.839E-03    0.6222513075    0.0228260438    106.8239          
        14   -193.5132451580   0.801E-03    0.6211342205    0.0227860116    118.1410          
        17   -193.5130527391   0.643E-03    0.6203043478    0.0227485312    122.7521          
        18   -193.5133477918   0.676E-03    0.6223011634    0.0227867260    134.3895          
        20   -193.5131795581   0.652E-03    0.6214589269    0.0227423279    138.8813          
        22   -193.5132549024   0.618E-03    0.6219345392    0.0227429847    146.3084          
        23   -193.5128468273   0.721E-03    0.6193221368    0.0226733706    158.0050          
        24   -193.5130079486   0.682E-03    0.6201462439    0.0227105242    161.3772          
        27   -193.5132845083   0.706E-03    0.6220756526    0.0227471526    172.4330          
        28   -193.5132282801   0.682E-03    0.6220053753    0.0227287281    179.2208          
        29   -193.5132298483   0.658E-03    0.6218096516    0.0227376424    182.8630          
        30   -193.5131658482   0.639E-03    0.6219958439    0.0227066804    184.6740          
        31   -193.5132778462   0.628E-03    0.6229313463    0.0227160791    185.9601          
        32   -193.5131683046   0.618E-03    0.6223905032    0.0226918361    197.2689          
        33   -193.5130151549   0.618E-03    0.6218376749    0.0226545163    205.5927          
        35   -193.5131784165   0.588E-03    0.6234012750    0.0226580317    213.9100          
        38   -193.5132120297   0.542E-03    0.6234672867    0.0226721515    222.5090          
        39   -193.5131566996   0.531E-03    0.6230517040    0.0226629162    226.6186          
        40   -193.5132368420   0.523E-03    0.6235237058    0.0226763918    245.5874          
        43   -193.5131775114   0.492E-03    0.6230270249    0.0226677939    250.1042          
        45   -193.5132265876   0.447E-03    0.6232606552    0.0226742434    252.0878          
        47   -193.5132689693   0.430E-03    0.6235700847    0.0226800631    253.8260          
        49   -193.5131089680   0.430E-03    0.6225544092    0.0226512360    260.1271          
        50   -193.5130821369   0.422E-03    0.6223816974    0.0226482653    269.9540          
        51   -193.5130778777   0.414E-03    0.6223524440    0.0226479795    276.2841          
        52   -193.5130796123   0.406E-03    0.6223585074    0.0226483885    284.0531          
        54   -193.5130122196   0.382E-03    0.6223291928    0.0226193334    287.5052          
        55   -193.5129819700   0.376E-03    0.6220549558    0.0226160409    289.2415          
        58   -193.5130356086   0.361E-03    0.6220840316    0.0226350096    294.6934          
        59   -193.5130506258   0.355E-03    0.6222034337    0.0226361820    297.1419          
        61   -193.5131396508   0.350E-03    0.6229426896    0.0226444677    303.6211          
        63   -193.5132647127   0.314E-03    0.6236510063    0.0226697487    307.0681          
        64   -193.5132885103   0.310E-03    0.6238601172    0.0226726193    309.0380          
        65   -193.5133402115   0.310E-03    0.6242866950    0.0226794943    322.7454          
        69   -193.5133550721   0.296E-03    0.6244659793    0.0226776257    326.7073          
        70   -193.5133774617   0.293E-03    0.6247409918    0.0226773716    330.9432          
        72   -193.5134759204   0.296E-03    0.6250699424    0.0227024346    334.6260          
        73   -193.5134401919   0.294E-03    0.6248725457    0.0226945915    336.8446          
        76   -193.5133460217   0.265E-03    0.6243380054    0.0226757779    338.0990          
        77   -193.5133261984   0.262E-03    0.6242685406    0.0226704521    354.5897          
        78   -193.5133193941   0.259E-03    0.6242824516    0.0226678713    357.7505          
        79   -193.5133341335   0.256E-03    0.6244322472    0.0226682341    359.3971          
        81   -193.5133360073   0.256E-03    0.6244098200    0.0226712362    369.0021          
        83   -193.5133636758   0.251E-03    0.6245551573    0.0226765858    371.4840          
        85   -193.5134053973   0.247E-03    0.6249853527    0.0226816658    375.9228          
        86   -193.5134402120   0.247E-03    0.6252071317    0.0226869075    377.4310          
        87   -193.5134809525   0.247E-03    0.6254017043    0.0226956028    379.3893          
        88   -193.5135070814   0.246E-03    0.6255008351    0.0227021172    389.0490          
        89   -193.5134983718   0.243E-03    0.6254690704    0.0226994541    392.1886          
        91   -193.5134775517   0.238E-03    0.6253069164    0.0226990218    400.4450          
        96   -193.5134630563   0.227E-03    0.6251792313    0.0226995073    406.7160          
        97   -193.5134397915   0.226E-03    0.6250324797    0.0226954675    408.4461          
        98   -193.5134286180   0.223E-03    0.6250224061    0.0226923877    419.4440          
       101   -193.5135164022   0.223E-03    0.6255807145    0.0227060812    422.6307          
       103   -193.5134921795   0.216E-03    0.6254651499    0.0227015845    424.6636          
       104   -193.5134981898   0.214E-03    0.6254397295    0.0227045628    426.9139          
       105   -193.5135071893   0.212E-03    0.6254617414    0.0227068490    438.3960          
       108   -193.5134648348   0.209E-03    0.6252444535    0.0226986779    441.2404          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       4.895901 GB ] [ VIRT MEM :      10.235424 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     982.429965  s ] [ CPU  TIME:   69440.505541  s ] <<<<< ..
 
* Number of generators                                      327680
 
.. >>>>> [ RES  MEM :       4.895901 GB ] [ VIRT MEM :      10.235424 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     982.431078  s ] [ CPU  TIME:   69440.585842  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                                 0.8403131804890435    
 
Summary at N_det =       327680
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -193.39872846
# PT2            -0.11474339     0.00020689
# rPT2           -0.11219684     0.00020230
#
# E+PT2        -193.51347185     0.00020689
# E+rPT2       -193.51092530     0.00020230
# ============ =============================
 
 N_det             =       327680
 N_states          =            1
 
 * State            1
 < S^2 >         =   2.411646788515837E-003
 E               =   -193.398728461444     
 Variance        =   0.625370863400754     
 PT norm         =   0.150655755097436     
 PT2             =  -0.114743389620245     
 rPT2            =  -0.112196840370614     
 E+PT2            =   -193.513471851064       +/-   2.068939242622963E-004
 E+rPT2           =   -193.510925301815       +/-   2.023022386817395E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.831282244790     
 Vee  =    219.411457909151     
 Vecp =   0.000000000000000E+000
 T    =    193.131079998030     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1314       -193.53737216
    -0.1719       -193.53636058
    -0.2245       -193.53714458
    -0.2817       -193.53670032
    -0.3361       -193.53697987
    -0.3848       -193.53755928
    -0.4281       -193.53765186
 =========== ===================
 
* Number of unique beta determinants                         90023
* Number of unique alpha determinants                        87213
 
.. >>>>> [ RES  MEM :       5.010796 GB ] [ VIRT MEM :      10.343533 GB ] <<<<< ..
.. >>>>> [ WALL TIME:     999.870256  s ] [ CPU  TIME:   70686.839580  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)                                         1.135207116603851    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -193.3987284790    0.002412   0.144E-02
   2   -193.4043281510    0.002293   0.480E-03
   3   -193.4048357559    0.002902   0.950E-04
   4   -193.4051292500    0.003821   0.471E-04
   5   -193.4051938555    0.003968   0.344E-05
   6   -193.4052022713    0.003862   0.471E-06
   7   -193.4052033875    0.003802   0.288E-07
   8   -193.4052034498    0.003792   0.153E-08
   9   -193.4052034531    0.003791   0.995E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       5.577930 GB ] [ VIRT MEM :      11.057877 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    1148.963490  s ] [ CPU  TIME:   81236.965000  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       4.992031 GB ] [ VIRT MEM :      10.323978 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    1149.035019  s ] [ CPU  TIME:   81239.533927  s ] <<<<< ..
 
* Energy of state    1                              -193.4052034530969    
* S^2 of state    1                                 0.3790772803165128E-02
* Saved determinants                                        655360
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       4.982391 GB ] [ VIRT MEM :      10.312374 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    1158.157870  s ] [ CPU  TIME:   81406.566539  s ] <<<<< ..
 
* Number of generators                                      655347
 
.. >>>>> [ RES  MEM :       4.982391 GB ] [ VIRT MEM :      10.312374 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    1158.159705  s ] [ CPU  TIME:   81406.699198  s ] <<<<< ..
 
* Number of selectors                                       655347
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               66
* PT2 Energy denominator                            -193.4052034530969    
 
.. >>>>> [ RES  MEM :       5.055191 GB ] [ VIRT MEM :      10.380737 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    1158.455952  s ] [ CPU  TIME:   81427.872057  s ] <<<<< ..
 
* Number of generators                                      655347
 
.. >>>>> [ RES  MEM :       5.055191 GB ] [ VIRT MEM :      10.380737 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    1158.457799  s ] [ CPU  TIME:   81428.005095  s ] <<<<< ..
 
* Number of selectors                                       655347
* Number of comb teeth                                         100
* pt2_n_tasks_max                                               66
* Number of tasks                                          1011752
* Number of fragmented tasks                                 36937
* Number of threads for PT2                                     72
* Memory (Gb)                                        7.105621444769204    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.5184965692   0.318E-02    0.6224354659    0.0220615695    101.5125          
         4   -193.5184969659   0.213E-02    0.6256318585    0.0220103932    116.0646          
         5   -193.5172008166   0.219E-02    0.6186617568    0.0217761439    130.9755          
         7   -193.5168034884   0.158E-02    0.6172420068    0.0216895937    143.2695          
         9   -193.5160449724   0.135E-02    0.6137732665    0.0215219195    162.1405          
        10   -193.5160575782   0.120E-02    0.6151778775    0.0214935383    169.8395          
        12   -193.5158142999   0.110E-02    0.6139015898    0.0214628652    188.2825          
        13   -193.5157036827   0.101E-02    0.6131617931    0.0214378861    199.8305          
        15   -193.5164165743   0.101E-02    0.6163489576    0.0215869339    206.6635          
        16   -193.5160941828   0.100E-02    0.6143143160    0.0215323256    210.9745          
        17   -193.5164567008   0.102E-02    0.6161776306    0.0215973918    227.7405          
        19   -193.5160693649   0.960E-03    0.6139843713    0.0215179811    241.5485          
        20   -193.5158553831   0.935E-03    0.6127772732    0.0214762479    255.5901          
        21   -193.5158248455   0.890E-03    0.6123340247    0.0214758003    257.6345          
        22   -193.5158709009   0.849E-03    0.6125764190    0.0214849971    262.8492          
        23   -193.5158749703   0.811E-03    0.6123547469    0.0214932641    277.9050          
        24   -193.5159175183   0.792E-03    0.6123250395    0.0215150468    285.5868          
        26   -193.5158655688   0.730E-03    0.6117505863    0.0215144044    295.3475          
        28   -193.5157056464   0.695E-03    0.6106403410    0.0214894888    320.0072          
        29   -193.5156691428   0.671E-03    0.6101292834    0.0214914884    339.2745          
        31   -193.5157568337   0.640E-03    0.6108009527    0.0215012471    341.9685          
        32   -193.5158248024   0.624E-03    0.6110137161    0.0215188280    345.7065          
        33   -193.5159324706   0.614E-03    0.6116186521    0.0215348899    355.0345          
        34   -193.5159001857   0.596E-03    0.6116083233    0.0215237673    374.6935          
        36   -193.5158362509   0.571E-03    0.6115899538    0.0215007463    379.9345          
        37   -193.5158033619   0.557E-03    0.6114576671    0.0214907881    386.9126          
        40   -193.5159681834   0.525E-03    0.6123193989    0.0215203598    395.9541          
        41   -193.5159713272   0.512E-03    0.6122859120    0.0215220874    415.9545          
        42   -193.5159496927   0.500E-03    0.6125443286    0.0215056096    432.4587          
        44   -193.5160557538   0.455E-03    0.6131772819    0.0215232585    443.5018          
        45   -193.5161170025   0.449E-03    0.6134547129    0.0215379330    456.9556          
        48   -193.5161103943   0.435E-03    0.6134515780    0.0215358808    464.2475          
        49   -193.5160743746   0.427E-03    0.6135341145    0.0215181998    475.0605          
        50   -193.5161149364   0.420E-03    0.6137561914    0.0215283537    487.2235          
        52   -193.5159774457   0.399E-03    0.6131986898    0.0214924599    494.5775          
        54   -193.5159674757   0.388E-03    0.6129167654    0.0214962077    501.9799          
        56   -193.5159640623   0.377E-03    0.6130174328    0.0214919699    508.0689          
        58   -193.5160423708   0.369E-03    0.6133253372    0.0215121217    524.9075          
        60   -193.5159936384   0.382E-03    0.6129072245    0.0215067537    534.5215          
        62   -193.5160051171   0.350E-03    0.6133328164    0.0214943640    541.9736          
        63   -193.5159499448   0.349E-03    0.6128892910    0.0214874200    548.7725          
        67   -193.5159104658   0.337E-03    0.6123777427    0.0214866996    560.8145          
        68   -193.5158631474   0.335E-03    0.6122481467    0.0214727670    565.3535          
        69   -193.5158406175   0.331E-03    0.6121007765    0.0214691231    576.0555          
        71   -193.5157930600   0.339E-03    0.6118380302    0.0214599408    591.6655          
        74   -193.5158428286   0.323E-03    0.6121028039    0.0214709696    593.0335          
        75   -193.5158550237   0.319E-03    0.6120793163    0.0214754038    602.0805          
        77   -193.5158086920   0.320E-03    0.6117132532    0.0214704192    603.5511          
        78   -193.5157979307   0.316E-03    0.6116263865    0.0214693444    629.3636          
        81   -193.5157860088   0.307E-03    0.6115981970    0.0214670632    635.3131          
        82   -193.5157646176   0.304E-03    0.6115042738    0.0214624257    641.2285          
        85   -193.5158358028   0.299E-03    0.6119824678    0.0214742594    650.6685          
        86   -193.5158884621   0.300E-03    0.6122697355    0.0214845479    663.4675          
        88   -193.5158564923   0.284E-03    0.6119787311    0.0214824578    664.9124          
        89   -193.5158865959   0.282E-03    0.6120182750    0.0214922556    680.1265          
        91   -193.5158659693   0.278E-03    0.6120105425    0.0214855230    694.9064          
        94   -193.5157983375   0.272E-03    0.6117611662    0.0214705775    699.5465          
        96   -193.5157882813   0.266E-03    0.6116418643    0.0214740094    707.4648          
        97   -193.5157605680   0.265E-03    0.6115459853    0.0214685399    711.7275          
        98   -193.5157467274   0.263E-03    0.6114170741    0.0214672752    721.2175          
       103   -193.5157385234   0.255E-03    0.6112819883    0.0214670313    723.6525          
       104   -193.5157350964   0.252E-03    0.6112382039    0.0214675592    738.5862          
       105   -193.5157515842   0.250E-03    0.6114005757    0.0214685479    746.8649          
       107   -193.5156891524   0.247E-03    0.6109563131    0.0214574385    755.4996          
       108   -193.5157242568   0.248E-03    0.6110930366    0.0214662388    764.3276          
       109   -193.5157403968   0.246E-03    0.6111275934    0.0214706708    767.8585          
       111   -193.5156975111   0.244E-03    0.6108761351    0.0214625741    772.1654          
       112   -193.5156784418   0.242E-03    0.6107196993    0.0214610543    783.3295          
       113   -193.5156606168   0.241E-03    0.6105522022    0.0214597958    790.0955          
       115   -193.5156774174   0.239E-03    0.6106706058    0.0214629432    795.5515          
       116   -193.5156673140   0.237E-03    0.6106479866    0.0214597850    797.7624          
       120   -193.5157230342   0.231E-03    0.6110845273    0.0214686350    809.2175          
       121   -193.5156847091   0.232E-03    0.6108417244    0.0214622400    811.2880          
       122   -193.5157125855   0.232E-03    0.6109908072    0.0214677090    823.4585          
       123   -193.5157198692   0.219E-03    0.6109840821    0.0214715546    832.3786          
       124   -193.5156995313   0.218E-03    0.6108198421    0.0214697064    839.3615          
       125   -193.5157014534   0.216E-03    0.6108346888    0.0214697758    842.8915          
       126   -193.5157020224   0.214E-03    0.6108253900    0.0214710339    853.9456          
       127   -193.5156854989   0.213E-03    0.6107152931    0.0214684577    856.0900          
       128   -193.5157578784   0.224E-03    0.6111649017    0.0214805132    860.5051          
       133   -193.5157553173   0.219E-03    0.6110082135    0.0214833787    870.7181          
       135   -193.5157663987   0.216E-03    0.6111977322    0.0214821504    875.0234          
       136   -193.5157851876   0.215E-03    0.6113164430    0.0214851994    877.1569          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       5.458462 GB ] [ VIRT MEM :      10.462494 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2047.590419  s ] [ CPU  TIME:  145033.501048  s ] <<<<< ..
 
* Number of generators                                      655347
 
.. >>>>> [ RES  MEM :       5.458462 GB ] [ VIRT MEM :      10.462494 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2047.592286  s ] [ CPU  TIME:  145033.633676  s ] <<<<< ..
 
* Number of selectors                                       655347
* 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                                 0.8464760013815711    
 
Summary at N_det =       655360
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -193.40520345
# PT2            -0.11058173     0.00021539
# rPT2           -0.10825584     0.00021086
#
# E+PT2        -193.51578519     0.00021539
# E+rPT2       -193.51345929     0.00021086
# ============ =============================
 
 N_det             =       655360
 N_states          =            1
 
 * State            1
 < S^2 >         =   3.790772803165128E-003
 E               =   -193.405203453097     
 Variance        =   0.611316442990672     
 PT norm         =   0.146578304585901     
 PT2             =  -0.110581734547823     
 rPT2            =  -0.108255836320931     
 E+PT2            =   -193.515785187645       +/-   2.153931387902266E-004
 E+rPT2           =   -193.513459289418       +/-   2.108627113950915E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.836087000136     
 Vee  =    219.398477843899     
 Vecp =   0.000000000000000E+000
 T    =    193.142389826976     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1122       -193.58306565
    -0.1314       -193.54343740
    -0.1719       -193.53877708
    -0.2245       -193.53847482
    -0.2817       -193.53773907
    -0.3361       -193.53777730
    -0.3848       -193.53815270
 =========== ===================
 
* Number of unique beta determinants                        167385
* Number of unique alpha determinants                       166405
 
.. >>>>> [ RES  MEM :       5.124981 GB ] [ VIRT MEM :      10.221508 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2084.632730  s ] [ CPU  TIME:  147667.619606  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)                                         2.232887096703053    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -193.4052034565    0.003791   0.612E-03
   2   -193.4076807546    0.004148   0.959E-04
   3   -193.4077858837    0.004606   0.177E-04
   4   -193.4078268375    0.005196   0.747E-05
   5   -193.4078377857    0.005565   0.464E-06
   6   -193.4078393817    0.005645   0.224E-06
   7   -193.4078398109    0.005648   0.384E-07
   8   -193.4078398904    0.005633   0.568E-08
   9   -193.4078399018    0.005625   0.507E-09
  10   -193.4078399029    0.005622   0.296E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       5.928493 GB ] [ VIRT MEM :      11.250797 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2440.632905  s ] [ CPU  TIME:  172618.476315  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       4.698196 GB ] [ VIRT MEM :       9.784477 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2440.772708  s ] [ CPU  TIME:  172624.469426  s ] <<<<< ..
 
* Energy of state    1                              -193.4078399029215    
* S^2 of state    1                                 0.5621743187362474E-02
* Saved determinants                                       1310720
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       4.710682 GB ] [ VIRT MEM :       9.799160 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2458.916846  s ] [ CPU  TIME:  172925.070095  s ] <<<<< ..
 
* Number of generators                                     1310700
 
.. >>>>> [ RES  MEM :       4.710682 GB ] [ VIRT MEM :       9.799160 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2458.920231  s ] [ CPU  TIME:  172925.313465  s ] <<<<< ..
 
* Number of selectors                                      1310700
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              132
* PT2 Energy denominator                            -193.4078399029215    
 
.. >>>>> [ RES  MEM :       4.826965 GB ] [ VIRT MEM :       9.916351 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2459.607212  s ] [ CPU  TIME:  172974.119721  s ] <<<<< ..
 
* Number of generators                                     1310700
 
.. >>>>> [ RES  MEM :       4.826965 GB ] [ VIRT MEM :       9.916351 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    2459.610540  s ] [ CPU  TIME:  172974.358974  s ] <<<<< ..
 
* Number of selectors                                      1310700
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              132
* Number of tasks                                          1895797
* Number of fragmented tasks                                 37976
* Number of threads for PT2                                     72
* Memory (Gb)                                        14.20587562397122    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.5164794126   0.830E-03    0.6023162987    0.0210627398    190.3184          
         4   -193.5162030397   0.634E-03    0.6008063962    0.0209683585    218.7134          
         5   -193.5160178549   0.570E-03    0.5990700843    0.0209711069    221.8580          
         6   -193.5162230848   0.507E-03    0.6011891565    0.0209806026    292.2134          
         8   -193.5167280297   0.162E-02    0.6058072394    0.0210207706    309.4094          
         9   -193.5164710157   0.138E-02    0.6035484832    0.0209884664    311.8250          
        11   -193.5165007195   0.112E-02    0.6044284164    0.0209930308    322.0484          
        12   -193.5166310934   0.103E-02    0.6048460707    0.0210194388    332.6264          
        13   -193.5166911149   0.947E-03    0.6043864552    0.0210547868    364.0010          
        14   -193.5166796407   0.875E-03    0.6040456947    0.0210642640    392.4534          
        15   -193.5163878594   0.827E-03    0.6018788040    0.0210371051    395.3601          
        16   -193.5163381498   0.775E-03    0.6016877770    0.0210209137    414.1224          
        17   -193.5161885032   0.743E-03    0.6010856881    0.0209949006    431.9694          
        19   -193.5162476975   0.693E-03    0.6015947535    0.0209974650    470.3094          
        20   -193.5163450940   0.664E-03    0.6020875857    0.0210169665    490.3906          
        22   -193.5162688793   0.607E-03    0.6016363189    0.0210039954    526.5852          
        24   -193.5162345930   0.538E-03    0.6025111750    0.0209594174    529.4054          
        25   -193.5162929210   0.519E-03    0.6028127915    0.0209724691    541.0805          
        26   -193.5161978134   0.508E-03    0.6022800325    0.0209559779    551.2984          
        27   -193.5161303086   0.493E-03    0.6018942628    0.0209406619    564.0535          
        28   -193.5160895270   0.477E-03    0.6016273385    0.0209309254    568.2669          
        29   -193.5159925330   0.470E-03    0.6009174250    0.0209204722    616.2374          
        30   -193.5158952247   0.464E-03    0.6002096419    0.0209064055    656.7204          
        33   -193.5157275419   0.460E-03    0.5990479344    0.0208812447    672.3145          
        34   -193.5156255525   0.458E-03    0.5983439261    0.0208710805    689.9014          
        36   -193.5158317321   0.469E-03    0.5994089985    0.0209168703    715.9924          
        38   -193.5158729726   0.462E-03    0.5998129610    0.0209161906    720.7594          
        40   -193.5159649661   0.443E-03    0.6006355724    0.0209187437    734.9714          
        41   -193.5161207713   0.460E-03    0.6015635128    0.0209435901    774.3224          
        42   -193.5160677564   0.457E-03    0.6010484177    0.0209449779    776.2774          
        43   -193.5160758567   0.446E-03    0.6011017850    0.0209437321    806.9554          
        45   -193.5161632059   0.430E-03    0.6019952724    0.0209447925    826.6219          
        47   -193.5160623616   0.424E-03    0.6014306415    0.0209268598    832.8787          
        48   -193.5159791560   0.424E-03    0.6009112309    0.0209108686    854.8154          
        50   -193.5159080555   0.410E-03    0.6005014063    0.0208979834    876.8761          
        51   -193.5158681351   0.404E-03    0.6005277636    0.0208781580    899.8624          
        52   -193.5159333428   0.401E-03    0.6008340405    0.0208921487    911.7934          
        54   -193.5160846415   0.403E-03    0.6019091310    0.0209144591    938.0867          
        58   -193.5161919870   0.395E-03    0.6026697794    0.0209308826    957.4824          
        60   -193.5162396860   0.383E-03    0.6030408574    0.0209360960    965.3260          
        62   -193.5162099155   0.361E-03    0.6028119507    0.0209347738    977.4414          
        63   -193.5161886590   0.356E-03    0.6026182256    0.0209329407    987.7585          
        64   -193.5162264115   0.353E-03    0.6028299175    0.0209384290   1002.4344          
        67   -193.5161271044   0.343E-03    0.6020297656    0.0209257830   1007.4724          
        68   -193.5161441704   0.338E-03    0.6022260813    0.0209254184   1049.1854          
        71   -193.5161515439   0.324E-03    0.6023930328    0.0209266742   1082.7644          
        74   -193.5162428839   0.311E-03    0.6028586382    0.0209447279   1086.5764          
        75   -193.5163160103   0.316E-03    0.6031988333    0.0209597429   1100.0384          
        76   -193.5163161724   0.311E-03    0.6032057073    0.0209593450   1105.2864          
        77   -193.5163549132   0.310E-03    0.6036530039    0.0209599676   1114.9227          
        78   -193.5163703054   0.306E-03    0.6038783867    0.0209590711   1118.3187          
        80   -193.5163677817   0.299E-03    0.6037904294    0.0209593689   1127.7054          
        81   -193.5164064511   0.298E-03    0.6040370159    0.0209665753   1144.6004          
        82   -193.5163987310   0.295E-03    0.6041132701    0.0209613717   1162.9547          
        83   -193.5164152357   0.291E-03    0.6042773351    0.0209622974   1170.7615          
        84   -193.5164147287   0.288E-03    0.6041823427    0.0209642180   1185.3399          
        85   -193.5164303951   0.285E-03    0.6041864907    0.0209696762   1205.5644          
        86   -193.5164106975   0.282E-03    0.6040775287    0.0209653721   1212.6934          
        87   -193.5164715018   0.286E-03    0.6044645479    0.0209751628   1222.7174          
        88   -193.5164092613   0.277E-03    0.6041078515    0.0209642038   1226.9937          
        89   -193.5163710695   0.276E-03    0.6038350580    0.0209583325   1229.5324          
        91   -193.5163620789   0.270E-03    0.6038974683    0.0209531130   1250.6495          
        92   -193.5163778233   0.268E-03    0.6039374087    0.0209570709   1263.5284          
        93   -193.5163685271   0.265E-03    0.6038966112    0.0209552830   1270.9094          
        96   -193.5163907611   0.262E-03    0.6040773608    0.0209571404   1286.1414          
        97   -193.5163764507   0.260E-03    0.6039940098    0.0209541664   1292.7076          
       100   -193.5164372792   0.257E-03    0.6042428256    0.0209682812   1295.5645          
       103   -193.5164080054   0.258E-03    0.6039613063    0.0209666448   1352.8964          
       104   -193.5163929076   0.256E-03    0.6037983143    0.0209660065   1369.2285          
       110   -193.5163827319   0.252E-03    0.6035407017    0.0209695072   1385.0578          
       113   -193.5163783682   0.246E-03    0.6034598196    0.0209698775   1422.0234          
       116   -193.5163528136   0.241E-03    0.6032218422    0.0209674646   1423.3968          
       118   -193.5163152097   0.238E-03    0.6029628760    0.0209618744   1458.8162          
       121   -193.5163056751   0.234E-03    0.6030179258    0.0209567912   1484.8365          
       124   -193.5163486502   0.224E-03    0.6030578311    0.0209744476   1545.6786          
       134   -193.5163124870   0.213E-03    0.6028335455    0.0209665706   1559.4107          
       135   -193.5162963163   0.212E-03    0.6027108605    0.0209643435   1566.3317          
       136   -193.5163008199   0.210E-03    0.6026769173    0.0209666494   1592.2869          
       137   -193.5162483272   0.204E-03    0.6025939658    0.0209487140   1598.9076          
       138   -193.5162532547   0.203E-03    0.6026548918    0.0209490458   1605.7996          
       141   -193.5162474528   0.199E-03    0.6026641751    0.0209470988   1619.0820          
       143   -193.5162724731   0.199E-03    0.6028767876    0.0209496073   1630.3624          
       144   -193.5162692911   0.197E-03    0.6029305247    0.0209466307   1639.6073          
       145   -193.5162512887   0.197E-03    0.6028341210    0.0209427328   1648.9639          
       146   -193.5162189349   0.198E-03    0.6026324694    0.0209369305   1650.8446          
       148   -193.5162786635   0.198E-03    0.6030827980    0.0209443059   1652.5885          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       5.775753 GB ] [ VIRT MEM :      10.906040 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    4117.950190  s ] [ CPU  TIME:  291426.811123  s ] <<<<< ..
 
* Number of generators                                     1310700
 
.. >>>>> [ RES  MEM :       5.775753 GB ] [ VIRT MEM :      10.906040 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    4117.953430  s ] [ CPU  TIME:  291427.044174  s ] <<<<< ..
 
* Number of selectors                                      1310700
* 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                                 0.8494983467637668    
 
Summary at N_det =      1310720
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -193.40783990
# PT2            -0.10843876     0.00019823
# rPT2           -0.10621418     0.00019416
#
# E+PT2        -193.51627866     0.00019823
# E+rPT2       -193.51405408     0.00019416
# ============ =============================
 
 N_det             =      1310720
 N_states          =            1
 
 * State            1
 < S^2 >         =   5.621743187362474E-003
 E               =   -193.407839902922     
 Variance        =   0.603082797967838     
 PT norm         =   0.144721476961586     
 PT2             =  -0.108438760595104     
 rPT2            =  -0.106214178353397     
 E+PT2            =   -193.516278663517       +/-   1.982279177764106E-004
 E+rPT2           =   -193.514054081275       +/-   1.941613432114119E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.836976107290     
 Vee  =    219.391147016542     
 Vecp =   0.000000000000000E+000
 T    =    193.147973311662     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1083       -193.54499723
    -0.1122       -193.57152168
    -0.1314       -193.54517600
    -0.1719       -193.53983251
    -0.2245       -193.53915349
    -0.2817       -193.53832046
    -0.3361       -193.53825370
 =========== ===================
 
* Number of unique beta determinants                        327173
* Number of unique alpha determinants                       330920
 
.. >>>>> [ RES  MEM :       5.772640 GB ] [ VIRT MEM :      11.145798 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    4199.473733  s ] [ CPU  TIME:  297168.947649  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)                                         4.454276118427515    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -193.4078399035    0.005622   0.215E-03
   2   -193.4087484042    0.005885   0.784E-05
   3   -193.4087582114    0.005903   0.141E-05
   4   -193.4087601870    0.005931   0.239E-06
   5   -193.4087606680    0.005964   0.367E-07
   6   -193.4087607262    0.005975   0.288E-08
   7   -193.4087607326    0.005982   0.544E-09
   8   -193.4087607336    0.005985   0.591E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :       7.826893 GB ] [ VIRT MEM :      13.897163 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    4825.470071  s ] [ CPU  TIME:  340868.874420  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       5.600441 GB ] [ VIRT MEM :      10.966000 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    4825.725900  s ] [ CPU  TIME:  340875.812094  s ] <<<<< ..
 
* Energy of state    1                              -193.4087607335641    
* S^2 of state    1                                 0.5984596427974215E-02
* Saved determinants                                       2621440
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       5.620800 GB ] [ VIRT MEM :      11.001118 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    4861.974534  s ] [ CPU  TIME:  341431.886526  s ] <<<<< ..
 
* Number of generators                                     2621380
 
.. >>>>> [ RES  MEM :       5.620800 GB ] [ VIRT MEM :      11.001118 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    4861.980846  s ] [ CPU  TIME:  341432.321606  s ] <<<<< ..
 
* Number of selectors                                      2621380
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              263
* PT2 Energy denominator                            -193.4087607335641    
 
.. >>>>> [ RES  MEM :       5.885197 GB ] [ VIRT MEM :      11.265598 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    4863.716193  s ] [ CPU  TIME:  341539.162513  s ] <<<<< ..
 
* Number of generators                                     2621380
 
.. >>>>> [ RES  MEM :       5.885197 GB ] [ VIRT MEM :      11.265598 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    4863.722444  s ] [ CPU  TIME:  341539.611665  s ] <<<<< ..
 
* Number of selectors                                      2621380
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              263
* Number of tasks                                          3610805
* Number of fragmented tasks                                 38133
* Number of threads for PT2                                     72
* Memory (Gb)                                        23.65493124946952    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.5147495709   0.139E-02    0.5841322633    0.0206898439    300.8549          
         4   -193.5149599375   0.959E-03    0.5893784800    0.0205653529    346.7318          
         5   -193.5145883081   0.760E-03    0.5881413256    0.0204827120    387.5663          
         6   -193.5143036882   0.695E-03    0.5861273215    0.0204316430    435.7529          
         7   -193.5145735227   0.647E-03    0.5880693503    0.0204631930    474.7667          
         8   -193.5151004425   0.780E-03    0.5928741335    0.0204968837    527.6996          
         9   -193.5155590518   0.833E-03    0.5952375532    0.0205752492    592.0687          
        10   -193.5157322214   0.763E-03    0.5964492770    0.0205866524    597.5068          
        11   -193.5165730268   0.109E-02    0.6021094207    0.0207180401    629.9548          
        12   -193.5164812014   0.995E-03    0.6003952923    0.0207353580    674.9079          
        13   -193.5162496214   0.943E-03    0.5999147069    0.0206656592    710.8681          
        14   -193.5160939650   0.886E-03    0.5988029837    0.0206420089    768.3360          
        15   -193.5161956574   0.891E-03    0.5985070551    0.0206828750    800.1518          
        17   -193.5158571966   0.822E-03    0.5954046021    0.0206455263    835.4333          
        18   -193.5157750805   0.779E-03    0.5950686054    0.0206310752    838.5512          
        19   -193.5158405908   0.739E-03    0.5960741559    0.0206265355    905.3767          
        20   -193.5157597116   0.706E-03    0.5955749457    0.0206177455    931.4173          
        21   -193.5160440195   0.730E-03    0.5967445911    0.0206864735    955.1663          
        22   -193.5161052528   0.698E-03    0.5973249231    0.0206983158    991.1366          
        23   -193.5160450686   0.681E-03    0.5973961619    0.0206661523   1002.4185          
        24   -193.5161322918   0.658E-03    0.5980575037    0.0206808704   1026.2615          
        25   -193.5161076661   0.631E-03    0.5982085259    0.0206656651   1092.2736          
        27   -193.5161712271   0.586E-03    0.5990815593    0.0206630221   1133.9889          
        28   -193.5161818536   0.564E-03    0.5992542383    0.0206587179   1174.1379          
        29   -193.5162272350   0.546E-03    0.5992717715    0.0206728305   1211.1779          
        30   -193.5163362405   0.539E-03    0.6000269358    0.0206863069   1245.0048          
        31   -193.5163827962   0.523E-03    0.6004089191    0.0206935713   1254.8458          
        32   -193.5164366973   0.509E-03    0.6004561879    0.0207107754   1278.4357          
        33   -193.5163923751   0.496E-03    0.6006338467    0.0206854877   1349.9345          
        34   -193.5163906957   0.478E-03    0.6006271510    0.0206849731   1380.1158          
        36   -193.5163030385   0.457E-03    0.5997435976    0.0206767565   1412.4715          
        37   -193.5164011368   0.455E-03    0.6002785764    0.0206974303   1454.8828          
        38   -193.5163676519   0.444E-03    0.6002037058    0.0206896918   1458.7333          
        39   -193.5163926005   0.433E-03    0.6005099337    0.0206871056   1486.7982          
        40   -193.5164536816   0.427E-03    0.6010463512    0.0206933901   1501.2719          
        41   -193.5164144316   0.418E-03    0.6006674406    0.0206922309   1549.5578          
        42   -193.5163854000   0.409E-03    0.6004248950    0.0206886285   1588.9617          
        43   -193.5163899436   0.415E-03    0.6002793585    0.0206983999   1612.6858          
        44   -193.5163912010   0.406E-03    0.6003034028    0.0206973500   1616.5015          
        45   -193.5164240917   0.398E-03    0.6005123925    0.0207037065   1640.5577          
        46   -193.5164812036   0.393E-03    0.6007983556    0.0207163445   1694.5737          
        47   -193.5163578634   0.404E-03    0.5998355869    0.0207033217   1734.3198          
        50   -193.5164805800   0.391E-03    0.6004062110    0.0207327982   1765.6548          
        51   -193.5164364759   0.386E-03    0.6002475631    0.0207220065   1804.9158          
        52   -193.5164183820   0.378E-03    0.5999937605    0.0207217308   1835.3616          
        54   -193.5164419464   0.373E-03    0.6002826096    0.0207230727   1892.7024          
        55   -193.5164270104   0.367E-03    0.6003155498    0.0207144367   1941.0888          
        59   -193.5164359325   0.346E-03    0.6003934180    0.0207180517   1947.6428          
        60   -193.5164754774   0.342E-03    0.6005999043    0.0207254700   1963.0706          
        61   -193.5164466169   0.338E-03    0.6004597949    0.0207204777   1964.7549          
        62   -193.5163880950   0.337E-03    0.6001548856    0.0207079580   2008.1008          
        63   -193.5163234835   0.329E-03    0.5998876750    0.0206917585   2057.1440          
        64   -193.5163190569   0.324E-03    0.5998025392    0.0206946322   2065.2730          
        65   -193.5163221673   0.319E-03    0.5999133439    0.0206939907   2072.4827          
        69   -193.5162818147   0.310E-03    0.5996762734    0.0206863931   2107.1511          
        71   -193.5163382665   0.314E-03    0.6000315686    0.0206951562   2169.4430          
        72   -193.5163048756   0.311E-03    0.5998883002    0.0206871012   2191.0018          
        74   -193.5163255867   0.304E-03    0.5999205173    0.0206956833   2220.2107          
        76   -193.5163495762   0.308E-03    0.6002564445    0.0206955976   2244.0308          
        77   -193.5163474195   0.304E-03    0.6002514315    0.0206943789   2303.3398          
        80   -193.5163091482   0.297E-03    0.5999378165    0.0206914431   2379.5896          
        84   -193.5163301593   0.287E-03    0.6002304157    0.0206912437   2460.2218          
        87   -193.5163083118   0.286E-03    0.5999693353    0.0206912921   2468.4874          
        89   -193.5163456587   0.285E-03    0.6000014205    0.0207062690   2483.6548          
        90   -193.5163427858   0.282E-03    0.6000622636    0.0207042212   2490.4988          
        91   -193.5163100706   0.281E-03    0.5999075688    0.0206971782   2559.0663          
        92   -193.5163236973   0.278E-03    0.6001554060    0.0206955878   2565.5295          
        93   -193.5162952397   0.276E-03    0.5999395162    0.0206930300   2570.6807          
        96   -193.5163745681   0.284E-03    0.6002668206    0.0207090811   2591.7221          
        97   -193.5164088572   0.283E-03    0.6005279020    0.0207142773   2638.3277          
        98   -193.5164139954   0.280E-03    0.6005066318    0.0207163578   2643.5647          
       100   -193.5164612874   0.279E-03    0.6009395596    0.0207211011   2658.1918          
       103   -193.5164844391   0.275E-03    0.6011117908    0.0207257514   2689.7516          
       104   -193.5164897795   0.273E-03    0.6010840569    0.0207279109   2752.7948          
       105   -193.5165097547   0.266E-03    0.6012184257    0.0207313470   2787.0896          
       109   -193.5165058001   0.260E-03    0.6013008406    0.0207268749   2812.5518          
       111   -193.5164919818   0.255E-03    0.6012296049    0.0207232670   2868.8379          
       113   -193.5164450001   0.254E-03    0.6008901281    0.0207165160   2887.5257          
       115   -193.5164941086   0.257E-03    0.6012344102    0.0207238798   2897.2107          
       117   -193.5164529413   0.254E-03    0.6009490996    0.0207170505   2917.2698          
       118   -193.5164326457   0.253E-03    0.6008082757    0.0207141393   2925.0298          
       120   -193.5164817082   0.251E-03    0.6011938688    0.0207202030   3003.9316          
       124   -193.5165491159   0.240E-03    0.6017485289    0.0207281746   3073.2184          
       125   -193.5165506328   0.238E-03    0.6017830677    0.0207289469   3088.8878          
       126   -193.5165690071   0.237E-03    0.6018551208    0.0207340069   3109.9401          
       129   -193.5165599414   0.232E-03    0.6017687628    0.0207332152   3172.5994          
       131   -193.5165732200   0.230E-03    0.6018031730    0.0207366117   3218.6438          
       136   -193.5166486762   0.224E-03    0.6023111066    0.0207465086   3225.1200          
       137   -193.5166217226   0.224E-03    0.6021404577    0.0207418662   3259.1518          
       138   -193.5166359022   0.222E-03    0.6022324528    0.0207436636   3305.4789          
       143   -193.5167279196   0.219E-03    0.6027591793    0.0207616538   3349.9267          
       145   -193.5166797068   0.219E-03    0.6024875938    0.0207520789   3360.3568          
       147   -193.5166821069   0.214E-03    0.6023570831    0.0207578869   3419.6790          
       148   -193.5167054499   0.214E-03    0.6024855782    0.0207624949   3444.5764          
       152   -193.5166877582   0.210E-03    0.6022794813    0.0207630370   3446.9680          
       153   -193.5166955760   0.208E-03    0.6023253375    0.0207645428   3476.2528          
       154   -193.5166795734   0.208E-03    0.6022282848    0.0207616748   3530.5121          
       155   -193.5166707018   0.207E-03    0.6022121445    0.0207585987   3558.9087          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       7.249043 GB ] [ VIRT MEM :      12.005127 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    8433.811211  s ] [ CPU  TIME:  595768.025484  s ] <<<<< ..
 
* Number of generators                                     2621380
 
.. >>>>> [ RES  MEM :       7.249043 GB ] [ VIRT MEM :      12.005127 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    8433.817286  s ] [ CPU  TIME:  595768.462150  s ] <<<<< ..
 
* Number of selectors                                      2621380
* 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                                 0.8502945501507687    
 
Summary at N_det =      2621440
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -193.40876073
# PT2            -0.10790997     0.00020658
# rPT2           -0.10571546     0.00020238
#
# E+PT2        -193.51667070     0.00020658
# E+rPT2       -193.51447620     0.00020238
# ============ =============================
 
 N_det             =      2621440
 N_states          =            1
 
 * State            1
 < S^2 >         =   5.984596427974215E-003
 E               =   -193.408760733564     
 Variance        =   0.602212144457890     
 PT norm         =   0.144078446384563     
 PT2             =  -0.107909968204901     
 rPT2            =  -0.105715463324042     
 E+PT2            =   -193.516670701769       +/-   2.065811401774727E-004
 E+rPT2           =   -193.514476196888       +/-   2.023800146655820E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.837398858774     
 Vee  =    219.388956199769     
 Vecp =   0.000000000000000E+000
 T    =    193.149666049276     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1062       -193.60395445
    -0.1083       -193.55334947
    -0.1122       -193.57103848
    -0.1314       -193.54643518
    -0.1719       -193.54060591
    -0.2245       -193.53968303
    -0.2817       -193.53878068
 =========== ===================
 
* Number of unique beta determinants                        601337
* Number of unique alpha determinants                       611531
 
.. >>>>> [ RES  MEM :       7.250225 GB ] [ VIRT MEM :      13.087353 GB ] <<<<< ..
.. >>>>> [ WALL TIME:    8634.538386  s ] [ CPU  TIME:  609805.865624  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)                                         8.759807065129280    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -193.4087607341    0.005985   0.257E-03
   2   -193.4098793242    0.006290   0.101E-04
   3   -193.4098911720    0.006340   0.186E-05
   4   -193.4098946938    0.006410   0.682E-06
   5   -193.4098962006    0.006489   0.919E-07
   6   -193.4098964279    0.006518   0.214E-07
   7   -193.4098964881    0.006523   0.353E-08
   8   -193.4098964962    0.006521   0.274E-09
   9   -193.4098964968    0.006521   0.228E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :      11.617847 GB ] [ VIRT MEM :      18.616467 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   10397.284428  s ] [ CPU  TIME:  732566.513633  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       6.774311 GB ] [ VIRT MEM :      12.598873 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   10397.794095  s ] [ CPU  TIME:  732573.653063  s ] <<<<< ..
 
* Energy of state    1                              -193.4098964967985    
* S^2 of state    1                                 0.6521296597675205E-02
* Saved determinants                                       5242880
--------------------------------------------------------------------------------
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       6.713081 GB ] [ VIRT MEM :      12.160137 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   10468.505024  s ] [ CPU  TIME:  733541.485653  s ] <<<<< ..
 
* Number of generators                                     5242729
 
.. >>>>> [ RES  MEM :       6.713081 GB ] [ VIRT MEM :      12.160137 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   10468.517179  s ] [ CPU  TIME:  733542.358926  s ] <<<<< ..
 
* Number of selectors                                      5242729
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              525
* PT2 Energy denominator                            -193.4098964967985    
 
.. >>>>> [ RES  MEM :       7.692097 GB ] [ VIRT MEM :      13.141926 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   10472.056004  s ] [ CPU  TIME:  733723.159532  s ] <<<<< ..
 
* Number of generators                                     5242729
 
.. >>>>> [ RES  MEM :       7.692097 GB ] [ VIRT MEM :      13.141926 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   10472.067674  s ] [ CPU  TIME:  733723.171118  s ] <<<<< ..
 
* Number of selectors                                      5242729
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              525
* Number of tasks                                          6899390
* Number of fragmented tasks                                 38457
* Number of threads for PT2                                     72
* Memory (Gb)                                        23.93087270792574    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.5164791542   0.221E-02    0.5920423503    0.0205776523    585.9780          
         4   -193.5174236527   0.181E-02    0.5977727590    0.0207457547    745.0440          
         5   -193.5171644464   0.124E-02    0.5943045453    0.0207817267    852.1550          
         6   -193.5168873143   0.109E-02    0.5948097402    0.0206567269    953.5356          
         7   -193.5178172213   0.133E-02    0.6010157344    0.0207883076   1046.4590          
         8   -193.5179331106   0.115E-02    0.6033877491    0.0207599718   1233.2040          
         9   -193.5178587625   0.103E-02    0.6033009408    0.0207523248   1287.6920          
        10   -193.5184294777   0.109E-02    0.6072020530    0.0208488272   1332.2449          
        11   -193.5179806454   0.109E-02    0.6052834332    0.0207538896   1382.8938          
        12   -193.5181542762   0.100E-02    0.6063126881    0.0207654049   1504.9241          
        13   -193.5178442100   0.975E-03    0.6051265653    0.0206786890   1611.0880          
        14   -193.5181829417   0.962E-03    0.6067530887    0.0207476739   1682.9921          
        15   -193.5177631281   0.991E-03    0.6045980400    0.0206645614   1749.3106          
        16   -193.5178261134   0.928E-03    0.6048647768    0.0206795233   1802.5447          
        17   -193.5178113874   0.871E-03    0.6051916894    0.0206569650   1857.9551          
        18   -193.5174465199   0.900E-03    0.6028048818    0.0206031030   1938.0300          
        19   -193.5170697965   0.932E-03    0.5999133798    0.0205620687   2081.9958          
        20   -193.5169686579   0.890E-03    0.5993068208    0.0205476321   2146.2951          
        21   -193.5169129476   0.848E-03    0.5990937873    0.0205399528   2163.3622          
        22   -193.5167715036   0.859E-03    0.5983148053    0.0205090307   2287.7731          
        23   -193.5165876411   0.842E-03    0.5974067409    0.0204702787   2344.0125          
        24   -193.5165804380   0.805E-03    0.5976135095    0.0204634606   2463.0110          
        25   -193.5164434620   0.784E-03    0.5967820693    0.0204435248   2517.9661          
        26   -193.5164421138   0.753E-03    0.5971281408    0.0204324047   2564.6742          
        27   -193.5163965223   0.726E-03    0.5969209821    0.0204205589   2700.3181          
        28   -193.5165092027   0.709E-03    0.5975785633    0.0204460223   2736.2101          
        29   -193.5165626610   0.686E-03    0.5976338900    0.0204623180   2830.4971          
        30   -193.5164932450   0.666E-03    0.5970694794    0.0204558459   2925.1199          
        31   -193.5166116015   0.655E-03    0.5977176942    0.0204761437   3008.4317          
        32   -193.5166588752   0.636E-03    0.5980086374    0.0204847613   3087.3635          
        33   -193.5165392495   0.629E-03    0.5975309643    0.0204498142   3169.9340          
        34   -193.5164499393   0.616E-03    0.5971790318    0.0204290505   3259.4861          
        35   -193.5164179919   0.599E-03    0.5964155774    0.0204409489   3291.5440          
        36   -193.5164047331   0.582E-03    0.5962291073    0.0204433828   3366.6384          
        37   -193.5164483083   0.568E-03    0.5964767007    0.0204487626   3467.6640          
        39   -193.5164607569   0.539E-03    0.5966513686    0.0204461204   3519.8930          
        40   -193.5165345776   0.530E-03    0.5971676579    0.0204563992   3547.8707          
        41   -193.5165335270   0.517E-03    0.5971676131    0.0204569095   3670.8972          
        42   -193.5166102854   0.511E-03    0.5975370512    0.0204705006   3738.4411          
        43   -193.5166835188   0.500E-03    0.5974671805    0.0205026990   3839.9807          
        44   -193.5166382340   0.491E-03    0.5972799430    0.0204910907   3852.2485          
        45   -193.5165234425   0.494E-03    0.5965160214    0.0204723718   3976.6208          
        47   -193.5165571615   0.473E-03    0.5968203062    0.0204765249   4087.3565          
        48   -193.5165445056   0.464E-03    0.5967749200    0.0204732621   4091.7329          
        49   -193.5166043973   0.458E-03    0.5968580171    0.0204921054   4153.2981          
        50   -193.5165349855   0.454E-03    0.5965362432    0.0204772570   4236.8441          
        51   -193.5167030714   0.476E-03    0.5976655586    0.0205022906   4245.1612          
        52   -193.5166348262   0.449E-03    0.5973506685    0.0204839885   4309.1851          
        53   -193.5166327671   0.441E-03    0.5973493534    0.0204820516   4378.5962          
        54   -193.5167660282   0.453E-03    0.5981734047    0.0205037515   4506.0820          
        58   -193.5166534675   0.426E-03    0.5975010597    0.0204834156   4601.4280          
        59   -193.5165875246   0.424E-03    0.5970350228    0.0204738437   4626.3620          
        61   -193.5165419732   0.417E-03    0.5965487516    0.0204716258   4706.5000          
        62   -193.5165356421   0.410E-03    0.5965387638    0.0204694480   4760.5930          
        63   -193.5165574749   0.393E-03    0.5965169571    0.0204796683   4825.0891          
        64   -193.5165491327   0.387E-03    0.5963422161    0.0204829047   4848.2181          
        65   -193.5165162430   0.382E-03    0.5961804782    0.0204755974   4884.2420          
        68   -193.5165667745   0.369E-03    0.5964198336    0.0204840490   4955.5335          
        69   -193.5165909407   0.364E-03    0.5965202046    0.0204898245   5066.3500          
        70   -193.5165913664   0.359E-03    0.5965331093    0.0204911153   5084.9555          
        71   -193.5165936165   0.354E-03    0.5964294624    0.0204957246   5140.0485          
        73   -193.5165688527   0.345E-03    0.5962526868    0.0204933033   5198.2140          
        74   -193.5165447789   0.328E-03    0.5959798909    0.0204943825   5271.4687          
        76   -193.5165315936   0.321E-03    0.5958993287    0.0204932663   5291.4930          
        77   -193.5165323487   0.316E-03    0.5959537051    0.0204916798   5422.3781          
        78   -193.5165973190   0.319E-03    0.5963982612    0.0205021127   5469.9257          
        80   -193.5166353317   0.318E-03    0.5965725134    0.0205098479   5513.2590          
        81   -193.5166005671   0.316E-03    0.5962565411    0.0205070324   5546.7031          
        82   -193.5166284768   0.313E-03    0.5963247951    0.0205154493   5615.9406          
        83   -193.5166300523   0.309E-03    0.5963071243    0.0205159463   5621.7898          
        84   -193.5166274391   0.306E-03    0.5962715039    0.0205160772   5697.4919          
        86   -193.5166579533   0.300E-03    0.5963944228    0.0205247711   5789.1221          
        87   -193.5166598743   0.296E-03    0.5964159347    0.0205239657   5810.1451          
        89   -193.5166477510   0.302E-03    0.5965561084    0.0205140619   5888.9651          
        90   -193.5166766937   0.300E-03    0.5967290361    0.0205195788   5902.8690          
        91   -193.5166653231   0.297E-03    0.5966467844    0.0205169489   5975.8441          
        92   -193.5166404948   0.295E-03    0.5964556421    0.0205135285   6038.4961          
        93   -193.5166661063   0.292E-03    0.5966432424    0.0205168792   6068.4223          
        94   -193.5166481621   0.290E-03    0.5965398689    0.0205135670   6111.0370          
        95   -193.5166748841   0.288E-03    0.5967606708    0.0205161747   6143.4094          
        96   -193.5166929170   0.286E-03    0.5968477450    0.0205194714   6153.3120          
        97   -193.5166632901   0.284E-03    0.5966820224    0.0205136049   6272.1931          
       100   -193.5166253691   0.279E-03    0.5964592072    0.0205075623   6301.5294          
       101   -193.5166353028   0.277E-03    0.5965232972    0.0205082935   6327.4381          
       103   -193.5166253100   0.272E-03    0.5964746880    0.0205072899   6429.6618          
       104   -193.5166408545   0.270E-03    0.5966151599    0.0205085676   6482.1022          
       105   -193.5166341452   0.268E-03    0.5965618287    0.0205080655   6579.7010          
       109   -193.5166811992   0.254E-03    0.5969335506    0.0205124358   6596.9540          
       110   -193.5166480196   0.254E-03    0.5967725784    0.0205054988   6600.8201          
       111   -193.5166496742   0.251E-03    0.5968568450    0.0205043306   6678.1132          
       113   -193.5166634809   0.249E-03    0.5970705467    0.0205043219   6771.1003          
       114   -193.5166805387   0.247E-03    0.5971391687    0.0205080748   6818.8170          
       116   -193.5166564541   0.244E-03    0.5971449481    0.0205007344   6829.0030          
       117   -193.5166641184   0.242E-03    0.5972792771    0.0204994599   6847.4201          
       118   -193.5166515363   0.241E-03    0.5971953584    0.0204968928   6899.2380          
       120   -193.5166229084   0.237E-03    0.5968974866    0.0204956309   6966.3828          
       121   -193.5166587617   0.238E-03    0.5970968262    0.0205020553   6970.3346          
       122   -193.5166918441   0.238E-03    0.5973227089    0.0205075452   6999.7351          
       123   -193.5167061083   0.236E-03    0.5974133563    0.0205099436   7069.7761          
       124   -193.5167040692   0.235E-03    0.5973799445    0.0205095511   7201.2300          
       125   -193.5167126098   0.233E-03    0.5973540265    0.0205130731   7214.5121          
       126   -193.5167163484   0.231E-03    0.5973875644    0.0205130430   7309.4740          
       128   -193.5167402372   0.229E-03    0.5975267354    0.0205171187   7396.8990          
       131   -193.5168010559   0.227E-03    0.5978243813    0.0205295453   7486.0050          
       135   -193.5167643099   0.222E-03    0.5975115818    0.0205263601   7514.8276          
       136   -193.5167559360   0.220E-03    0.5974145867    0.0205258953   7572.1780          
       137   -193.5167540316   0.219E-03    0.5974490694    0.0205239266   7618.2645          
       138   -193.5167524721   0.217E-03    0.5974105469    0.0205244225   7636.9203          
       139   -193.5167425103   0.216E-03    0.5972646540    0.0205253392   7685.7720          
       140   -193.5167829211   0.218E-03    0.5974690134    0.0205334226   7687.6329          
       141   -193.5167980365   0.217E-03    0.5976472373    0.0205333887   7695.1300          
       142   -193.5168048948   0.216E-03    0.5976717849    0.0205358674   7725.7948          
       143   -193.5168130674   0.214E-03    0.5977496172    0.0205365853   7832.1802          
       146   -193.5168467197   0.210E-03    0.5979604413    0.0205416397   7891.2150          
       147   -193.5168466780   0.209E-03    0.5979355847    0.0205423229   7916.7424          
       148   -193.5168520325   0.208E-03    0.5979484091    0.0205433952   7955.8275          
       149   -193.5168482091   0.206E-03    0.5979022950    0.0205435258   7968.5119          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       9.505066 GB ] [ VIRT MEM :      14.114784 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   18461.697197  s ] [ CPU  TIME: 1304010.945437  s ] <<<<< ..
 
* Number of generators                                     5242729
 
.. >>>>> [ RES  MEM :       9.505066 GB ] [ VIRT MEM :      14.114784 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   18461.708421  s ] [ CPU  TIME: 1304010.956574  s ] <<<<< ..
 
* Number of selectors                                      5242729
* 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                                 0.8516877793802339    
 
Summary at N_det =      5242880
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -193.40989650
# PT2            -0.10690961     0.00020595
# rPT2           -0.10475808     0.00020181
#
# E+PT2        -193.51680610     0.00020595
# E+rPT2       -193.51465458     0.00020181
# ============ =============================
 
 N_det             =      5242880
 N_states          =            1
 
 * State            1
 < S^2 >         =   6.521296597675205E-003
 E               =   -193.409896496799     
 Variance        =   0.597609074968840     
 PT norm         =   0.143310989169832     
 PT2             =  -0.106909607383678     
 rPT2            =  -0.104758081750503     
 E+PT2            =   -193.516806104182       +/-   2.059549970523725E-004
 E+rPT2           =   -193.514654578549       +/-   2.018102109449041E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.838619422951     
 Vee  =    219.386363141067     
 Vecp =   0.000000000000000E+000
 T    =    193.152343908921     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1057       -193.53417336
    -0.1062       -193.55473947
    -0.1083       -193.55168744
    -0.1122       -193.56802104
    -0.1314       -193.54698045
    -0.1719       -193.54104347
    -0.2245       -193.54000136
 =========== ===================
 
* Number of unique beta determinants                       1083740
* Number of unique alpha determinants                      1067488
 
.. >>>>> [ RES  MEM :      10.001038 GB ] [ VIRT MEM :      16.558510 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   19065.395621  s ] [ CPU  TIME: 1345997.665350  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)                                         17.10791074112058    

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 
   1   -193.4098964970    0.006521   0.250E-03
   2   -193.4110220965    0.006925   0.646E-05
   3   -193.4110296803    0.006921   0.103E-05
   4   -193.4110310659    0.006919   0.129E-06
   5   -193.4110314604    0.006925   0.350E-07
   6   -193.4110315569    0.006930   0.101E-07
   7   -193.4110315770    0.006935   0.172E-08
   8   -193.4110315819    0.006937   0.296E-09
   9   -193.4110315825    0.006938   0.207E-10
====== ================ =========== ===========

 
.. >>>>> [ RES  MEM :      19.654221 GB ] [ VIRT MEM :      28.556076 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   24418.573504  s ] [ CPU  TIME: 1718736.290070  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       9.966888 GB ] [ VIRT MEM :      16.522858 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   24419.493061  s ] [ CPU  TIME: 1718743.375484  s ] <<<<< ..
 
* Energy of state    1                              -193.4110315824888    
* S^2 of state    1                                 0.6937948948789720E-02
* Saved determinants                                      10485760
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :       8.803440 GB ] [ VIRT MEM :      13.429268 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   24562.604368  s ] [ CPU  TIME: 1720656.783597  s ] <<<<< ..
 
* Number of generators                                    10485422
 
.. >>>>> [ RES  MEM :       8.803440 GB ] [ VIRT MEM :      13.429268 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   24562.628294  s ] [ CPU  TIME: 1720658.502387  s ] <<<<< ..
 
* Number of selectors                                     10485422
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              638
* PT2 Energy denominator                            -193.4110315824888    
 
.. >>>>> [ RES  MEM :       9.857258 GB ] [ VIRT MEM :      14.483479 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   24569.564975  s ] [ CPU  TIME: 1720998.038092  s ] <<<<< ..
 
* Number of generators                                    10485422
 
.. >>>>> [ RES  MEM :       9.857258 GB ] [ VIRT MEM :      14.483479 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   24569.588168  s ] [ CPU  TIME: 1720998.061172  s ] <<<<< ..
 
* Number of selectors                                     10485422
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              638
* Number of tasks                                         12443547
* Number of fragmented tasks                                 38653
* Number of threads for PT2                                     72
* Memory (Gb)                                        23.68639060087502    
========== ================= =========== =============== =============== =================
 Samples        Energy        Stat. Err     Variance          Norm          Seconds      
========== ================= =========== =============== =============== =================
         3   -193.5151538959   0.188E-02    0.5749483503    0.0201927826   1061.1618          
         4   -193.5157894704   0.144E-02    0.5828197761    0.0201781965   1262.7712          
         5   -193.5148203646   0.150E-02    0.5748228061    0.0201020541   1475.8475          
         6   -193.5149819192   0.117E-02    0.5764016431    0.0201033831   1790.8056          
         7   -193.5156673249   0.121E-02    0.5805672582    0.0202283542   1964.0435          
         8   -193.5152489402   0.113E-02    0.5783558273    0.0201465909   2141.2295          
         9   -193.5151803677   0.101E-02    0.5787545344    0.0201134092   2345.5855          
        10   -193.5149524112   0.926E-03    0.5774879910    0.0200638790   2420.9240          
        11   -193.5150734337   0.844E-03    0.5789005080    0.0200636345   2665.5702          
        12   -193.5150745988   0.769E-03    0.5790465097    0.0200520454   2804.1021          
        13   -193.5149644544   0.715E-03    0.5792927546    0.0200101216   2978.8115          
        14   -193.5145779936   0.677E-03    0.5777076110    0.0199129327   3151.8185          
        15   -193.5149918079   0.757E-03    0.5800485341    0.0199920861   3357.2934          
        16   -193.5150480029   0.710E-03    0.5805372702    0.0199962420   3383.4605          
        17   -193.5150061898   0.667E-03    0.5804397963    0.0199810090   3509.8785          
        18   -193.5150621665   0.631E-03    0.5811595259    0.0199867782   3643.5476          
        19   -193.5149746257   0.603E-03    0.5812731304    0.0199543371   3918.0751          
        20   -193.5148404748   0.588E-03    0.5799848239    0.0199550919   4068.3000          
        21   -193.5147383587   0.618E-03    0.5794773110    0.0199310733   4074.1598          
        22   -193.5149690978   0.633E-03    0.5804186144    0.0199874302   4268.2187          
        23   -193.5148297654   0.621E-03    0.5794032192    0.0199707739   4426.2386          
        24   -193.5150072700   0.621E-03    0.5808101302    0.0199890064   4522.3623          
        25   -193.5151513710   0.613E-03    0.5811596118    0.0200262359   4736.8523          
        26   -193.5150350850   0.600E-03    0.5804544402    0.0200050607   4818.3245          
        27   -193.5150411372   0.577E-03    0.5802469394    0.0200112353   4901.3005          
        28   -193.5151707101   0.571E-03    0.5810308068    0.0200373879   5131.9250          
        29   -193.5153987139   0.597E-03    0.5823735016    0.0200791653   5335.5246          
        30   -193.5154266988   0.577E-03    0.5824576080    0.0200884893   5535.1776          
        31   -193.5154671207   0.560E-03    0.5830163229    0.0200875417   5651.8455          
        32   -193.5153988317   0.546E-03    0.5828603083    0.0200697007   5802.2917          
        33   -193.5152181245   0.554E-03    0.5820417768    0.0200300757   5988.4515          
        34   -193.5153701766   0.559E-03    0.5829101359    0.0200574824   6084.9394          
        35   -193.5152914494   0.548E-03    0.5823463113    0.0200452068   6239.0115          
        36   -193.5153179918   0.533E-03    0.5826548020    0.0200435591   6328.2141          
        37   -193.5153065752   0.519E-03    0.5826397782    0.0200409415   6425.0452          
        38   -193.5154350881   0.521E-03    0.5837622579    0.0200561265   6499.3465          
        39   -193.5154972013   0.511E-03    0.5845536714    0.0200552052   6613.2066          
        40   -193.5155936294   0.508E-03    0.5850856007    0.0200739332   6693.1145          
        41   -193.5155924164   0.495E-03    0.5850322833    0.0200718963   6910.2215          
        42   -193.5157463053   0.507E-03    0.5859925131    0.0200988564   7058.6576          
        43   -193.5157534965   0.483E-03    0.5862882006    0.0200908684   7255.5254          
        44   -193.5157649204   0.472E-03    0.5863874472    0.0200911219   7288.7605          
        45   -193.5157657600   0.461E-03    0.5862253691    0.0200936665   7414.6870          
        47   -193.5158308195   0.444E-03    0.5870736373    0.0200948547   7667.9325          
        48   -193.5158445263   0.435E-03    0.5870051954    0.0201030077   7756.2375          
        49   -193.5158391315   0.426E-03    0.5867883613    0.0201087618   7763.7490          
        50   -193.5158515808   0.417E-03    0.5867384448    0.0201149815   7926.0304          
        51   -193.5159024532   0.412E-03    0.5869276062    0.0201288395   8068.3165          
        52   -193.5159261762   0.404E-03    0.5869373168    0.0201389267   8191.5352          
        53   -193.5159513423   0.397E-03    0.5870591010    0.0201452756   8262.7567          
        54   -193.5160734777   0.409E-03    0.5878291744    0.0201637641   8389.7042          
        55   -193.5160377171   0.403E-03    0.5875679627    0.0201573927   8427.8434          
        58   -193.5160153078   0.389E-03    0.5873721919    0.0201535605   8653.3280          
        59   -193.5160771198   0.388E-03    0.5876888350    0.0201653792   8670.9991          
        60   -193.5161483430   0.388E-03    0.5881135325    0.0201791197   8782.0565          
        61   -193.5160820143   0.387E-03    0.5876521635    0.0201705113   8793.1636          
        62   -193.5161112143   0.380E-03    0.5881820458    0.0201702691   8896.4655          
        63   -193.5161665022   0.378E-03    0.5885208978    0.0201785908   9018.0297          
        64   -193.5161908180   0.373E-03    0.5888753329    0.0201768491   9035.8007          
        65   -193.5161329121   0.371E-03    0.5884543415    0.0201686301   9126.2775          
        67   -193.5161081939   0.370E-03    0.5881620664    0.0201679270   9167.4626          
        68   -193.5160932214   0.364E-03    0.5879210778    0.0201708334   9253.7135          
        69   -193.5161090032   0.359E-03    0.5879667221    0.0201766399   9361.9308          
        70   -193.5161172698   0.354E-03    0.5878300392    0.0201837719   9378.6760          
        71   -193.5160703751   0.352E-03    0.5875264841    0.0201781940   9542.8147          
        72   -193.5161172157   0.351E-03    0.5878612882    0.0201853013   9558.1165          
        73   -193.5161647237   0.348E-03    0.5882714288    0.0201907731   9672.8895          
        74   -193.5161473060   0.344E-03    0.5881305277    0.0201887086   9793.0715          
        75   -193.5161183139   0.340E-03    0.5879242439    0.0201836902   9876.1425          
        76   -193.5161435193   0.337E-03    0.5880230092    0.0201908497   9955.7939          
        77   -193.5161423362   0.332E-03    0.5880480578    0.0201890140  10106.3055          
        78   -193.5161709681   0.329E-03    0.5881416259    0.0201941156  10229.6236          
        79   -193.5162009252   0.327E-03    0.5882021219    0.0202032844  10242.3669          
        80   -193.5161816193   0.323E-03    0.5880525696    0.0202015376  10309.2485          
        81   -193.5161475039   0.321E-03    0.5877428844    0.0201987034  10444.3155          
        82   -193.5162139511   0.324E-03    0.5882351705    0.0202082589  10502.0948          
        83   -193.5162888476   0.329E-03    0.5887310889    0.0202191533  10552.9498          
        84   -193.5162685161   0.325E-03    0.5885600965    0.0202176915  10685.7686          
        86   -193.5163058603   0.320E-03    0.5887581108    0.0202236730  10873.3452          
        87   -193.5163051282   0.316E-03    0.5887584007    0.0202232202  10925.0585          
        88   -193.5163239390   0.313E-03    0.5887928079    0.0202292536  11012.9316          
        89   -193.5163882115   0.314E-03    0.5892124823    0.0202396289  11056.6726          
        90   -193.5163856584   0.311E-03    0.5890868289    0.0202427808  11149.1602          
        91   -193.5164342241   0.311E-03    0.5892958419    0.0202533346  11252.1968          
        92   -193.5164822312   0.311E-03    0.5895032066    0.0202635434  11393.4085          
        94   -193.5165214165   0.306E-03    0.5896845166    0.0202705739  11477.2255          
        96   -193.5165625125   0.302E-03    0.5898507806    0.0202811233  11519.9040          
        97   -193.5165614544   0.299E-03    0.5898216676    0.0202809908  11653.9121          
        98   -193.5165267755   0.298E-03    0.5896394333    0.0202749746  11704.4627          
       100   -193.5164469557   0.298E-03    0.5891910786    0.0202592608  11760.4895          
       101   -193.5164106746   0.297E-03    0.5889509949    0.0202536773  11850.7524          
       103   -193.5164028422   0.291E-03    0.5889183270    0.0202513636  11987.2101          
       104   -193.5164344668   0.290E-03    0.5893703106    0.0202504190  12114.0767          
       105   -193.5164847324   0.277E-03    0.5896883605    0.0202570014  12236.0790          
       107   -193.5164616124   0.276E-03    0.5895018320    0.0202537206  12282.1482          
       109   -193.5165036974   0.273E-03    0.5898434023    0.0202589272  12339.1565          
       110   -193.5164911351   0.271E-03    0.5897453582    0.0202571804  12397.3765          
       111   -193.5164876090   0.268E-03    0.5897102750    0.0202567718  12540.5395          
       113   -193.5165455335   0.270E-03    0.5901298263    0.0202653970  12683.9885          
       114   -193.5165991440   0.273E-03    0.5903720862    0.0202768909  12755.0968          
       115   -193.5166325507   0.273E-03    0.5906428926    0.0202803705  12849.8306          
       117   -193.5165830646   0.271E-03    0.5902094076    0.0202747731  12873.5781          
       118   -193.5166074661   0.270E-03    0.5903907233    0.0202775987  12908.6527          
       120   -193.5165661869   0.268E-03    0.5900942353    0.0202715573  13042.7657          
       121   -193.5165437096   0.266E-03    0.5899713283    0.0202677001  13087.2889          
       122   -193.5166457751   0.258E-03    0.5905079567    0.0202901762  13124.4545          
       123   -193.5166537200   0.256E-03    0.5904693365    0.0202940181  13278.7116          
       124   -193.5166754856   0.255E-03    0.5906190125    0.0202967181  13393.2905          
       125   -193.5166697979   0.253E-03    0.5905573322    0.0202963309  13506.9182          
       126   -193.5166956409   0.252E-03    0.5906644236    0.0203022169  13694.3285          
       128   -193.5166807091   0.249E-03    0.5905326932    0.0203002559  13807.2826          
       129   -193.5166422071   0.250E-03    0.5902892685    0.0202938377  13881.7612          
       131   -193.5166163898   0.247E-03    0.5900927516    0.0202907972  13970.2087          
       132   -193.5166383797   0.247E-03    0.5903585219    0.0202920991  13997.3658          
       134   -193.5166454762   0.243E-03    0.5904589629    0.0202908184  14070.5925          
       135   -193.5166678208   0.245E-03    0.5906684494    0.0202919656  14174.0281          
       137   -193.5166544281   0.243E-03    0.5905923623    0.0202891702  14348.0841          
       138   -193.5166552542   0.241E-03    0.5906899738    0.0202863192  14410.8467          
       139   -193.5166722276   0.240E-03    0.5907311878    0.0202908428  14492.0762          
       142   -193.5166804315   0.235E-03    0.5905947241    0.0202971462  14561.5427          
       143   -193.5166911105   0.234E-03    0.5906184163    0.0203007319  14637.4913          
       144   -193.5166941568   0.232E-03    0.5906999664    0.0202997488  14691.8067          
       145   -193.5166538738   0.234E-03    0.5904662816    0.0202926561  14709.3313          
       146   -193.5167349977   0.229E-03    0.5911212353    0.0203002025  14757.7114          
       147   -193.5167017924   0.230E-03    0.5909613301    0.0202936070  14907.0647          
       148   -193.5167027771   0.228E-03    0.5909803833    0.0202932632  14934.3059          
       149   -193.5167170620   0.227E-03    0.5911201424    0.0202947579  15007.4445          
       150   -193.5167096781   0.226E-03    0.5910879290    0.0202932582  15059.0625          
       151   -193.5166862843   0.226E-03    0.5908898958    0.0202906100  15097.2285          
       152   -193.5166958234   0.224E-03    0.5909732907    0.0202919989  15307.3507          
       153   -193.5166870368   0.223E-03    0.5908355683    0.0202930501  15340.7816          
       154   -193.5166882424   0.222E-03    0.5909022221    0.0202911236  15415.2605          
       155   -193.5166985346   0.220E-03    0.5909089976    0.0202940830  15478.5286          
       156   -193.5166986618   0.219E-03    0.5909011251    0.0202943672  15558.6864          
       157   -193.5166779887   0.219E-03    0.5907804598    0.0202906178  15601.7719          
       158   -193.5167022321   0.221E-03    0.5909514929    0.0202931477  15603.3911          
       159   -193.5167148575   0.220E-03    0.5910755954    0.0202941839  15793.0420          
       160   -193.5166884136   0.220E-03    0.5908730243    0.0202904436  15830.7878          
       161   -193.5166720304   0.219E-03    0.5907398648    0.0202885912  15898.3937          
       163   -193.5166473919   0.217E-03    0.5905227254    0.0202865755  15973.8718          
       165   -193.5166641582   0.215E-03    0.5906394775    0.0202885541  16081.1575          
       167   -193.5166513145   0.213E-03    0.5905957800    0.0202847888  16094.1598          
       168   -193.5166541156   0.212E-03    0.5906226322    0.0202845838  16176.2705          
       169   -193.5166433034   0.211E-03    0.5905244256    0.0202830222  16238.6985          
       170   -193.5166347688   0.210E-03    0.5904422276    0.0202825580  16361.6294          
       171   -193.5166236825   0.209E-03    0.5903592894    0.0202806955  16401.3808          
========== ================= =========== =============== =============== =================
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
.. >>>>> [ RES  MEM :      12.611172 GB ] [ VIRT MEM :      17.525658 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   41007.665734  s ] [ CPU  TIME: 2890521.177975  s ] <<<<< ..
 
* Number of generators                                    10485422
 
.. >>>>> [ RES  MEM :      12.611172 GB ] [ VIRT MEM :      17.525658 GB ] <<<<< ..
.. >>>>> [ WALL TIME:   41007.688255  s ] [ CPU  TIME: 2890521.199932  s ] <<<<< ..
 
* Number of selectors                                     10485422
* Number of comb teeth                                         100
* pt2_n_tasks_max                                              638
 Using pt2-matching weight in selection
 # PT2 weight    1.000000    
 # Total weight    1.000000    
 
Summary at N_det =     10485760
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E            -193.41103158
# PT2            -0.10559210     0.00020878
# rPT2           -0.10349319     0.00020463
#
# E+PT2        -193.51662368     0.00020878
# E+rPT2       -193.51452477     0.00020463
# ============ =============================
 
 N_det             =     10485760
 N_states          =            1
 
 * State            1
 < S^2 >         =   6.937948948789720E-003
 E               =   -193.411031582489     
 Variance        =   0.590359289430095     
 PT norm         =   0.142410306902963     
 PT2             =  -0.105592100026674     
 rPT2            =  -0.103493186229173     
 E+PT2            =   -193.516623682515       +/-   2.087820624581432E-004
 E+rPT2           =   -193.514524768718       +/-   2.046319835085496E-004
 
 -----
 Energy components
 =================
 
 State            1
 ---------
 
 Vnn  =    156.890015876165     
 Ven  =   -762.839129278459     
 Vee  =    219.383460366734     
 Vecp =   0.000000000000000E+000
 T    =    193.154621453071     
 
 

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

 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1048       -193.50390379
    -0.1057       -193.51615955
    -0.1062       -193.52954999
    -0.1083       -193.54038871
    -0.1122       -193.56064728
    -0.1314       -193.54658609
    -0.1719       -193.54108959
 =========== ===================
 
Wall time: 11:23:52