2020-11-16 08:38:49 +01:00
|
|
|
Date: 16/11/2020 08:38:08
|
|
|
|
|
===============
|
|
|
|
|
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 : furan.restart
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Task server running : tcp://172.28.0.161:41279
|
|
|
|
|
* mo_num 90
|
|
|
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.048979 s ] [ CPU TIME: 2.870700 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.063092 s ] [ CPU TIME: 3.631880 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* N_int 2
|
|
|
|
|
MO map initialized: 8386560
|
|
|
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.075468 s ] [ CPU TIME: 4.315198 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.088167 s ] [ CPU TIME: 5.085545 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
AO map initialized : 10399080
|
|
|
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.100921 s ] [ CPU TIME: 5.875460 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019749 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.104470 s ] [ CPU TIME: 6.111002 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.109395 s ] [ CPU TIME: 6.423975 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019829 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.113438 s ] [ CPU TIME: 6.674634 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.117635 s ] [ CPU TIME: 6.959733 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.119095 s ] [ CPU TIME: 7.062282 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
Providing the AO integrals
|
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.021484 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.232047 s ] [ CPU TIME: 13.567707 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.021622 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.236134 s ] [ CPU TIME: 13.844462 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.021652 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.242641 s ] [ CPU TIME: 14.284929 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.021664 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 0.245723 s ] [ CPU TIME: 14.493381 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
|
|
|
===============================
|
|
|
|
|
|
|
|
|
|
================ ============ ============ ============ ============
|
|
|
|
|
Atom Charge X Y Z
|
|
|
|
|
================ ============ ============ ============ ============
|
|
|
|
|
C 6.000000 0.000000 1.092041 -0.317778
|
|
|
|
|
C 6.000000 0.000000 -1.092041 -0.317778
|
|
|
|
|
C 6.000000 0.000000 0.716234 0.986050
|
|
|
|
|
C 6.000000 0.000000 -0.716234 0.986050
|
|
|
|
|
O 8.000000 0.000000 0.000000 -1.132150
|
|
|
|
|
H 1.000000 0.000000 2.044409 -0.813693
|
|
|
|
|
H 1.000000 0.000000 -2.044409 -0.813693
|
|
|
|
|
H 1.000000 0.000000 1.371462 1.837134
|
|
|
|
|
H 1.000000 0.000000 -1.371462 1.837134
|
|
|
|
|
================ ============ ============ ============ ============
|
|
|
|
|
|
|
|
|
|
Sorting the map
|
|
|
|
|
AO integrals provided:
|
|
|
|
|
Size of AO map : 64.4195499420166 MB
|
|
|
|
|
Number of AO integrals : 5464954
|
|
|
|
|
cpu time : 224.187426000000 s
|
|
|
|
|
wall time : 3.57030582427979 s ( x 62.7922192198266 )
|
|
|
|
|
|
|
|
|
|
AO -> MO integrals transformation
|
|
|
|
|
---------------------------------
|
|
|
|
|
|
|
|
|
|
Read mo_coef
|
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.095703 GB ] [ VIRT MEM : 5.199638 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3.728478 s ] [ CPU TIME: 231.570622 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
Buffers : 25.31765 MB / core
|
|
|
|
|
9.473684 % in 3.65452504158020 s 96.3866920471191 MB
|
|
|
|
|
Molecular integrals provided:
|
|
|
|
|
Size of MO map 96.2114639282227 MB
|
|
|
|
|
Number of MO integrals: 4957842
|
|
|
|
|
cpu time : 291.986361000000 s
|
|
|
|
|
wall time : 4.48497414588928 s ( x 65.1032428509362 )
|
|
|
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.742191 GB ] [ VIRT MEM : 5.918831 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 8.186095 s ] [ CPU TIME: 524.040493 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* mo_label Natural
|
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.742191 GB ] [ VIRT MEM : 5.918831 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 8.201848 s ] [ CPU TIME: 525.141101 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of determinants 1
|
|
|
|
|
* Dimension of the psi arrays 83886080
|
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.367313 GB ] [ VIRT MEM : 6.544323 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 8.702775 s ] [ CPU TIME: 537.242412 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.367313 GB ] [ VIRT MEM : 6.544323 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 8.703362 s ] [ CPU TIME: 537.242871 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.867138 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11.467817 s ] [ CPU TIME: 539.979152 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11.518772 s ] [ CPU TIME: 542.291770 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11.519565 s ] [ CPU TIME: 542.348031 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 11.545307 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11.521083 s ] [ CPU TIME: 542.448792 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11.524245 s ] [ CPU TIME: 542.657964 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: variance_max ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11.525028 s ] [ CPU TIME: 542.713688 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11.532308 s ] [ CPU TIME: 543.222753 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11.533070 s ] [ CPU TIME: 543.276630 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.474567 GB ] [ VIRT MEM : 13.448792 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 11.982909 s ] [ CPU TIME: 570.672197 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.474567 GB ] [ VIRT MEM : 13.448792 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12.011059 s ] [ CPU TIME: 571.150775 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.477917 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12.089712 s ] [ CPU TIME: 575.663953 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.477917 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12.091360 s ] [ CPU TIME: 575.779047 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.478363 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12.118853 s ] [ CPU TIME: 577.683673 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
Providing the one-electron integrals
|
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.478363 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12.185953 s ] [ CPU TIME: 582.369899 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12.203466 s ] [ CPU TIME: 583.597002 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12.204320 s ] [ CPU TIME: 583.657175 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12.218588 s ] [ CPU TIME: 584.653801 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
Read n_states_diag
|
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12.221031 s ] [ CPU TIME: 584.824987 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12.221402 s ] [ CPU TIME: 584.851266 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Nuclear repulsion energy 161.1082298389516
|
|
|
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12.223045 s ] [ CPU TIME: 584.966481 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.916021 s ] [ CPU TIME: 602.354038 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.916705 s ] [ CPU TIME: 602.354525 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Target maximum memory (GB) 170
|
|
|
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.931837 s ] [ CPU TIME: 602.355236 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.957901 s ] [ CPU TIME: 602.394934 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -228.6415273394435
|
|
|
|
|
* 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 : 9.166370 GB ] [ VIRT MEM : 23.207195 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.046715 s ] [ CPU TIME: 619.422856 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 23.207195 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.047632 s ] [ CPU TIME: 619.487754 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.049185 s ] [ CPU TIME: 619.597508 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.049629 s ] [ CPU TIME: 619.629005 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.050011 s ] [ CPU TIME: 619.656302 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* Number of core MOs 5
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -228.6415273394435
|
|
|
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
|
|
|
|
|
* Number of virtual MOs 0
|
|
|
|
|
* Number of active MOs 85
|
|
|
|
|
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
|
|
|
|
|
* Number of inactive MOs 0
|
|
|
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.169018 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26.474780 s ] [ CPU TIME: 650.396988 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.168865 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26.857382 s ] [ CPU TIME: 650.778865 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.168865 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 29.979053 s ] [ CPU TIME: 680.646518 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Saved determinants 5
|
|
|
|
|
* Number of unique beta determinants 5
|
|
|
|
|
* Number of unique alpha determinants 5
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.168896 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30.337265 s ] [ CPU TIME: 695.381054 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio -0.2718772778477265E-02
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 5
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -228.64152734
|
|
|
|
|
# PT2 -0.96345581 0.00000000
|
|
|
|
|
# rPT2 -0.65841730 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.60498315 0.00000000
|
|
|
|
|
# E+rPT2 -229.29994464 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 0.000000000000000E+000
|
|
|
|
|
E = -228.641527339444
|
|
|
|
|
Variance = 2.49326829261870
|
|
|
|
|
PT norm = 0.680654506061799
|
|
|
|
|
PT2 = -0.963455813232857
|
|
|
|
|
rPT2 = -0.658417297147627
|
|
|
|
|
E+PT2 = -229.604983152676 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -229.299944636591 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.168896 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30.339850 s ] [ CPU TIME: 695.564635 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 = 161.108229838952
|
|
|
|
|
Ven = -857.907501960352
|
|
|
|
|
Vee = 239.572760716326
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 228.584984065631
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30.412711 s ] [ CPU TIME: 700.707827 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30.416276 s ] [ CPU TIME: 700.952576 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30.419736 s ] [ CPU TIME: 701.191431 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.169910 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 34.287509 s ] [ CPU TIME: 747.492540 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -228.6702588232758
|
|
|
|
|
* S^2 of state 1 0.000000000000000
|
|
|
|
|
* Saved determinants 5
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 5
|
|
|
|
|
* Number of unique alpha determinants 5
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.170078 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 35.718376 s ] [ CPU TIME: 764.925180 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.170078 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 35.718763 s ] [ CPU TIME: 764.953318 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5
|
|
|
|
|
* Number of comb teeth 1
|
2020-11-16 08:40:24 +01:00
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -228.6702588232758
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.607491 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 40.322624 s ] [ CPU TIME: 796.876224 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.607491 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 40.322941 s ] [ CPU TIME: 796.876488 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) 0.4436166398227215E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
4 -229.5655681637 0.00 2.4262251151 0.3956799766 0.2779
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.607681 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 51.101429 s ] [ CPU TIME: 844.796739 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.607681 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 51.101719 s ] [ CPU TIME: 844.796981 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 0.4031260517389314E-01
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 5
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -228.67025882
|
|
|
|
|
# PT2 -0.89530934 0.00000000
|
|
|
|
|
# rPT2 -0.64148613 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.56556816 0.00000000
|
|
|
|
|
# E+rPT2 -229.31174495 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 0.000000000000000E+000
|
|
|
|
|
E = -228.670258823276
|
|
|
|
|
Variance = 2.42622511514295
|
|
|
|
|
PT norm = 0.629030982265333
|
|
|
|
|
PT2 = -0.895309340472265
|
|
|
|
|
rPT2 = -0.641486125366248
|
|
|
|
|
E+PT2 = -229.565568163748 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -229.311744948642 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -857.991420497304
|
|
|
|
|
Vee = 239.566850090192
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 228.646081744885
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6584 -229.75883370
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.607689 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 56.089776 s ] [ CPU TIME: 893.269987 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -228.6932581376996
|
|
|
|
|
* S^2 of state 1 0.4053078479509033E-01
|
|
|
|
|
* Saved determinants 10
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 7
|
|
|
|
|
* Number of unique alpha determinants 7
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 57.519359 s ] [ CPU TIME: 910.292980 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 57.519743 s ] [ CPU TIME: 910.320607 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -228.6932581376996
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 60.074567 s ] [ CPU TIME: 940.200899 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 60.074858 s ] [ CPU TIME: 940.201138 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) 0.4490318521857261E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
9 -229.5330885085 0.00 2.3703065663 0.3436882566 0.2890
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.607899 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 69.123241 s ] [ CPU TIME: 988.079112 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.607899 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 69.123533 s ] [ CPU TIME: 988.079355 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 0.7399734012237354E-01
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 10
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -228.69325814
|
|
|
|
|
# PT2 -0.83983037 0.00000000
|
|
|
|
|
# rPT2 -0.62501876 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.53308851 0.00000000
|
|
|
|
|
# E+rPT2 -229.31827690 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 10
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 4.053078479509033E-002
|
|
|
|
|
E = -228.693258137700
|
|
|
|
|
Variance = 2.37030656627627
|
|
|
|
|
PT norm = 0.586249312699914
|
|
|
|
|
PT2 = -0.839830370849435
|
|
|
|
|
rPT2 = -0.625018762126267
|
|
|
|
|
E+PT2 = -229.533088508549 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -229.318276899826 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.054700142236
|
|
|
|
|
Vee = 239.556075859290
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 228.697136306295
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6415 -229.56619710
|
|
|
|
|
-0.6584 -229.66262758
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.607899 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 74.136810 s ] [ CPU TIME: 1036.431470 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -228.7116162278775
|
|
|
|
|
* S^2 of state 1 0.4449656870953611E-01
|
|
|
|
|
* Saved determinants 20
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 11
|
|
|
|
|
* Number of unique alpha determinants 12
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 75.583971 s ] [ CPU TIME: 1053.678820 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 75.584364 s ] [ CPU TIME: 1053.707108 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -228.7116162278775
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 78.131326 s ] [ CPU TIME: 1083.536946 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 78.131616 s ] [ CPU TIME: 1083.537184 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) 0.4598622769117355E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
19 -229.5117282941 0.00 2.3140919880 0.3167380565 0.3189
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.608036 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 87.270216 s ] [ CPU TIME: 1132.738590 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.608036 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 87.270513 s ] [ CPU TIME: 1132.738846 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 0.1010482704175683
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 20
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -228.71161623
|
|
|
|
|
# PT2 -0.80011207 0.00000000
|
|
|
|
|
# rPT2 -0.60764710 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.51172829 0.00000000
|
|
|
|
|
# E+rPT2 -229.31926333 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 20
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 4.449656870953611E-002
|
|
|
|
|
E = -228.711616227878
|
|
|
|
|
Variance = 2.31409198804074
|
|
|
|
|
PT norm = 0.562794861804223
|
|
|
|
|
PT2 = -0.800112066270025
|
|
|
|
|
rPT2 = -0.607647103641140
|
|
|
|
|
E+PT2 = -229.511728294148 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -229.319263331519 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.052736710322
|
|
|
|
|
Vee = 239.522396730187
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 228.710493913305
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6250 -229.35376794
|
|
|
|
|
-0.6415 -229.45428384
|
|
|
|
|
-0.6584 -229.55366170
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.608036 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 92.388230 s ] [ CPU TIME: 1208.516300 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -228.7313195133522
|
|
|
|
|
* S^2 of state 1 0.6087556288776127E-01
|
|
|
|
|
* Saved determinants 40
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 17
|
|
|
|
|
* Number of unique alpha determinants 17
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 93.887707 s ] [ CPU TIME: 1238.689386 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 93.888087 s ] [ CPU TIME: 1238.717231 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 40
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -228.7313195133522
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 96.447633 s ] [ CPU TIME: 1281.778579 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 96.447922 s ] [ CPU TIME: 1281.778816 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) 0.4815231263637543E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
38 -229.4908688705 0.00 2.2551673559 0.2903803666 0.4037
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.608383 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 105.325484 s ] [ CPU TIME: 1342.762407 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.608383 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 105.325777 s ] [ CPU TIME: 1342.762652 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 0.1300663100500088
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 40
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -228.73131951
|
|
|
|
|
# PT2 -0.75954936 0.00000000
|
|
|
|
|
# rPT2 -0.58862439 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.49086887 0.00000000
|
|
|
|
|
# E+rPT2 -229.31994390 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 40
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 6.087556288776127E-002
|
|
|
|
|
E = -228.731319513352
|
|
|
|
|
Variance = 2.25516735592143
|
|
|
|
|
PT norm = 0.538869526509243
|
|
|
|
|
PT2 = -0.759549357171960
|
|
|
|
|
rPT2 = -0.588624390785725
|
|
|
|
|
E+PT2 = -229.490868870524 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -229.319943904138 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.064864979686
|
|
|
|
|
Vee = 239.492490003508
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 228.732825623874
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6076 -229.34100303
|
|
|
|
|
-0.6250 -229.34687262
|
|
|
|
|
-0.6415 -229.40532297
|
|
|
|
|
-0.6584 -229.48285355
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.609325 GB ] [ VIRT MEM : 36.661743 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 109.551750 s ] [ CPU TIME: 1406.501002 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -228.7575498749399
|
|
|
|
|
* S^2 of state 1 0.4169214636882548E-01
|
|
|
|
|
* Saved determinants 80
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 30
|
|
|
|
|
* Number of unique alpha determinants 30
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 110.670423 s ] [ CPU TIME: 1429.887593 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 110.670819 s ] [ CPU TIME: 1429.915759 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 80
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -228.7575498749399
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 112.773953 s ] [ CPU TIME: 1465.663021 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 112.774258 s ] [ CPU TIME: 1465.663272 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) 0.5248448252677918E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
76 -229.4716297392 0.00 2.1877228878 0.2613693620 0.7157
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.610596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 121.761670 s ] [ CPU TIME: 1552.110650 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.610596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 121.761962 s ] [ CPU TIME: 1552.110892 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 0.1679090896386397
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 80
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -228.75754987
|
|
|
|
|
# PT2 -0.71407986 0.00000000
|
|
|
|
|
# rPT2 -0.56611480 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.47162974 0.00000000
|
|
|
|
|
# E+rPT2 -229.32366468 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 80
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 4.169214636882548E-002
|
|
|
|
|
E = -228.757549874940
|
|
|
|
|
Variance = 2.18772288783667
|
|
|
|
|
PT norm = 0.511242957944903
|
|
|
|
|
PT2 = -0.714079864241199
|
|
|
|
|
rPT2 = -0.566114800094440
|
|
|
|
|
E+PT2 = -229.471629739181 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -229.323664675034 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.077547698006
|
|
|
|
|
Vee = 239.455523867800
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 228.756244116314
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.5886 -229.41724183
|
|
|
|
|
-0.6076 -229.38426769
|
|
|
|
|
-0.6250 -229.37265410
|
|
|
|
|
-0.6415 -229.40018769
|
|
|
|
|
-0.6584 -229.45168081
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.610817 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 126.014143 s ] [ CPU TIME: 1617.749491 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -228.7910292062238
|
|
|
|
|
* S^2 of state 1 0.2234733752487445E-01
|
|
|
|
|
* Saved determinants 160
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 59
|
|
|
|
|
* Number of unique alpha determinants 58
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 127.113135 s ] [ CPU TIME: 1641.517546 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 127.113537 s ] [ CPU TIME: 1641.546188 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 160
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -228.7910292062238
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 129.203967 s ] [ CPU TIME: 1677.709219 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 129.204269 s ] [ CPU TIME: 1677.709469 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 160
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-26 20:15:38 +01:00
|
|
|
* Number of tasks 160
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.6114882230758667E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
142 -229.4437684936 0.626E-02 2.0684437391 0.2287732066 1.0023
|
|
|
|
|
154 -229.4507396608 0.00 2.0912150199 0.2307331957 1.0318
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.611523 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 138.584653 s ] [ CPU TIME: 1787.950480 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.611523 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 138.584944 s ] [ CPU TIME: 1787.950721 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 0.2160398771125395
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 160
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -228.79102921
|
|
|
|
|
# PT2 -0.65971045 0.00000000
|
|
|
|
|
# rPT2 -0.53603044 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.45073966 0.00000000
|
|
|
|
|
# E+rPT2 -229.32705964 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 160
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.234733752487445E-002
|
|
|
|
|
E = -228.791029206224
|
|
|
|
|
Variance = 2.09121501985422
|
|
|
|
|
PT norm = 0.480346953451620
|
|
|
|
|
PT2 = -0.659710454622071
|
|
|
|
|
rPT2 = -0.536030438548523
|
|
|
|
|
E+PT2 = -229.450739660846 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -229.327059644772 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.079188879687
|
|
|
|
|
Vee = 239.401796729386
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 228.778133105126
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.5661 -229.38754978
|
|
|
|
|
-0.5886 -229.39911736
|
|
|
|
|
-0.6076 -229.38876197
|
|
|
|
|
-0.6250 -229.38131046
|
|
|
|
|
-0.6415 -229.39585938
|
|
|
|
|
-0.6584 -229.42959031
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.620045 GB ] [ VIRT MEM : 36.666065 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 142.839090 s ] [ CPU TIME: 1852.598414 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -228.8278812769690
|
|
|
|
|
* S^2 of state 1 0.2115760645076370E-01
|
|
|
|
|
* Saved determinants 320
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 113
|
|
|
|
|
* Number of unique alpha determinants 114
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.620228 GB ] [ VIRT MEM : 36.666065 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 145.410391 s ] [ CPU TIME: 1889.946833 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.620228 GB ] [ VIRT MEM : 36.666065 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 145.410786 s ] [ CPU TIME: 1889.975627 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 320
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -228.8278812769690
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.620228 GB ] [ VIRT MEM : 36.666065 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 148.001088 s ] [ CPU TIME: 1932.979743 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.620228 GB ] [ VIRT MEM : 36.666065 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 148.001354 s ] [ CPU TIME: 1932.979990 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) 0.7847750186920166E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
139 -229.4234636643 0.646E-02 1.9490240593 0.2011797028 1.0585
|
|
|
|
|
313 -229.4339833420 0.00 1.9870941865 0.2039048882 1.7071
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.620350 GB ] [ VIRT MEM : 36.666065 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 160.973991 s ] [ CPU TIME: 2094.088950 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.620350 GB ] [ VIRT MEM : 36.666065 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 160.974328 s ] [ CPU TIME: 2094.089237 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 0.2682624195211111
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 320
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -228.82788128
|
|
|
|
|
# PT2 -0.60610206 0.00000000
|
|
|
|
|
# rPT2 -0.50344680 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.43398334 0.00000000
|
|
|
|
|
# E+rPT2 -229.33132808 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 320
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.115760645076370E-002
|
|
|
|
|
E = -228.827881276969
|
|
|
|
|
Variance = 1.98709418650177
|
|
|
|
|
PT norm = 0.451558288849534
|
|
|
|
|
PT2 = -0.606102064986607
|
|
|
|
|
rPT2 = -0.503446801248854
|
|
|
|
|
E+PT2 = -229.433983341956 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -229.331328078218 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.069173636095
|
|
|
|
|
Vee = 239.336106935759
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 228.796955584415
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.5360 -229.39727925
|
|
|
|
|
-0.5661 -229.39286224
|
|
|
|
|
-0.5886 -229.39728786
|
|
|
|
|
-0.6076 -229.39183649
|
|
|
|
|
-0.6250 -229.38674105
|
|
|
|
|
-0.6415 -229.39506256
|
|
|
|
|
-0.6584 -229.41753520
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.631191 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 165.328791 s ] [ CPU TIME: 2165.942762 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -228.8720373200982
|
|
|
|
|
* S^2 of state 1 0.3104788360030641E-01
|
|
|
|
|
* Saved determinants 640
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 190
|
|
|
|
|
* Number of unique alpha determinants 191
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.631195 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 166.490726 s ] [ CPU TIME: 2190.075145 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.631195 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 166.491117 s ] [ CPU TIME: 2190.103774 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 640
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -228.8720373200982
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.631195 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 168.590136 s ] [ CPU TIME: 2226.544926 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.631195 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 168.590440 s ] [ CPU TIME: 2226.545178 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) 0.1131348609924316E-01
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.2912822374 0.119 1.7655065769 0.1236630555 1.0353
|
|
|
|
|
410 -229.4112600120 0.541E-02 1.8558993075 0.1727024733 2.0377
|
|
|
|
|
626 -229.4161928847 0.00 1.8603818368 0.1749052344 2.8626
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.632706 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 180.413777 s ] [ CPU TIME: 2466.832194 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.632706 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 180.414071 s ] [ CPU TIME: 2466.832438 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 0.3305876579082810
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 640
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -228.87203732
|
|
|
|
|
# PT2 -0.54415556 0.00000000
|
|
|
|
|
# rPT2 -0.46314847 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.41619288 0.00000000
|
|
|
|
|
# E+rPT2 -229.33518579 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 640
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 3.104788360030641E-002
|
|
|
|
|
E = -228.872037320098
|
|
|
|
|
Variance = 1.86038183683767
|
|
|
|
|
PT norm = 0.418216731407231
|
|
|
|
|
PT2 = -0.544155564585435
|
|
|
|
|
rPT2 = -0.463148472438219
|
|
|
|
|
E+PT2 = -229.416192884684 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -229.335185792536 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.062274672547
|
|
|
|
|
Vee = 239.262256858281
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 228.819750655216
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.5034 -229.37952248
|
|
|
|
|
-0.5360 -229.38673042
|
|
|
|
|
-0.5661 -229.38792065
|
|
|
|
|
-0.5886 -229.39154613
|
|
|
|
|
-0.6076 -229.38934135
|
|
|
|
|
-0.6250 -229.38654179
|
|
|
|
|
-0.6415 -229.39196095
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 341
|
|
|
|
|
* Number of unique beta determinants 341
|
|
|
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.632965 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 184.793688 s ] [ CPU TIME: 2541.660743 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.632965 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 184.794894 s ] [ CPU TIME: 2541.732245 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.632965 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 184.796118 s ] [ CPU TIME: 2541.819675 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.632965 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 184.796931 s ] [ CPU TIME: 2541.877674 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.632965 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 184.797317 s ] [ CPU TIME: 2541.905363 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) 0.2829484641551971E-02
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -228.8720798738 0.031173 0.199E-01
|
|
|
|
|
2 -228.9195121579 0.036469 0.144E-02
|
|
|
|
|
3 -228.9200774312 0.035262 0.586E-04
|
|
|
|
|
4 -228.9201430406 0.035544 0.915E-06
|
|
|
|
|
5 -228.9201448074 0.035554 0.209E-07
|
|
|
|
|
6 -228.9201448451 0.035547 0.405E-09
|
|
|
|
|
7 -228.9201448459 0.035547 0.621E-11
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.633816 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 184.852852 s ] [ CPU TIME: 2545.861921 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.633816 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 184.853277 s ] [ CPU TIME: 2545.891774 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -228.9201448459162
|
|
|
|
|
* S^2 of state 1 0.3554718505490687E-01
|
|
|
|
|
* Saved determinants 1280
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.633999 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 185.995307 s ] [ CPU TIME: 2571.781022 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.633999 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 185.995703 s ] [ CPU TIME: 2571.810125 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
|
|
|
|
* Number of comb teeth 59
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -228.9201448459162
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.633999 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 188.097550 s ] [ CPU TIME: 2608.275501 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.633999 GB ] [ VIRT MEM : 36.799042 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 188.097842 s ] [ CPU TIME: 2608.275743 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
|
|
|
|
* Number of comb teeth 59
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 1280
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.1824668645858765E-01
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3991920479 0.421E-03 1.7161401156 0.1462469292 1.7432
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.631653 GB ] [ VIRT MEM : 36.796040 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 198.935375 s ] [ CPU TIME: 2793.793361 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.631653 GB ] [ VIRT MEM : 36.796040 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 198.935669 s ] [ CPU TIME: 2793.793607 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
|
|
|
|
* Number of comb teeth 59
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.3984184659263686
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 1280
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -228.92014485
|
|
|
|
|
# PT2 -0.47914841 0.00030127
|
|
|
|
|
# rPT2 -0.41799564 0.00026282
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.39929325 0.00030127
|
|
|
|
|
# E+rPT2 -229.33814049 0.00026282
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 1280
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 3.554718505490687E-002
|
|
|
|
|
E = -228.920144845916
|
|
|
|
|
Variance = 1.71576567318193
|
|
|
|
|
PT norm = 0.382491827573949
|
|
|
|
|
PT2 = -0.479148406758386
|
|
|
|
|
rPT2 = -0.417995644706568
|
|
|
|
|
E+PT2 = -229.399293252675 +/- 3.012674369271285E-004
|
|
|
|
|
E+rPT2 = -229.338140490623 +/- 2.628172707061732E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.048827466723
|
|
|
|
|
Vee = 239.180858863730
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 228.839593918125
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.4631 -229.36549317
|
|
|
|
|
-0.5034 -229.37154751
|
|
|
|
|
-0.5360 -229.37761546
|
|
|
|
|
-0.5661 -229.38051104
|
|
|
|
|
-0.5886 -229.38405133
|
|
|
|
|
-0.6076 -229.38375793
|
|
|
|
|
-0.6250 -229.38262851
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 562
|
|
|
|
|
* Number of unique beta determinants 563
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.631687 GB ] [ VIRT MEM : 36.796040 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 203.122491 s ] [ CPU TIME: 2855.528652 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) 0.5182847380638123E-02
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -228.9202696721 0.035438 0.215E-01
|
|
|
|
|
2 -228.9740714953 0.038838 0.167E-02
|
|
|
|
|
3 -228.9748470741 0.037467 0.767E-04
|
|
|
|
|
4 -228.9749391696 0.037808 0.128E-05
|
|
|
|
|
5 -228.9749416787 0.037806 0.277E-07
|
|
|
|
|
6 -228.9749417356 0.037804 0.526E-09
|
|
|
|
|
7 -228.9749417368 0.037804 0.118E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.633297 GB ] [ VIRT MEM : 36.797195 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 203.159106 s ] [ CPU TIME: 2858.158323 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.633297 GB ] [ VIRT MEM : 36.797195 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 203.159530 s ] [ CPU TIME: 2858.188939 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -228.9749417368004
|
|
|
|
|
* S^2 of state 1 0.3780430888652374E-01
|
|
|
|
|
* Saved determinants 2560
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.632282 GB ] [ VIRT MEM : 36.796040 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 204.315123 s ] [ CPU TIME: 2884.096752 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.632282 GB ] [ VIRT MEM : 36.796040 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 204.315536 s ] [ CPU TIME: 2884.126540 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
|
|
|
|
* Number of comb teeth 76
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -228.9749417368004
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.632282 GB ] [ VIRT MEM : 36.796040 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 206.416836 s ] [ CPU TIME: 2920.479359 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.632282 GB ] [ VIRT MEM : 36.796040 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 206.417131 s ] [ CPU TIME: 2920.479603 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
|
|
|
|
* Number of comb teeth 76
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 2560
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.3211013674736023E-01
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3868712093 0.978E-03 1.5611428574 0.1180942486 3.0116
|
|
|
|
|
11 -229.3875645512 0.329E-03 1.5635975365 0.1182685220 4.0714
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.640633 GB ] [ VIRT MEM : 36.803879 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 219.480811 s ] [ CPU TIME: 3275.852744 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.640633 GB ] [ VIRT MEM : 36.803879 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 219.481111 s ] [ CPU TIME: 3275.852992 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
|
|
|
|
* Number of comb teeth 76
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.4734097473229298
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 2560
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -228.97494174
|
|
|
|
|
# PT2 -0.41249176 0.00021925
|
|
|
|
|
# rPT2 -0.36888274 0.00019607
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.38743350 0.00021925
|
|
|
|
|
# E+rPT2 -229.34382448 0.00019607
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 2560
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 3.780430888652374E-002
|
|
|
|
|
E = -228.974941736800
|
|
|
|
|
Variance = 1.56356236785280
|
|
|
|
|
PT norm = 0.343830192719141
|
|
|
|
|
PT2 = -0.412491764166490
|
|
|
|
|
rPT2 = -0.368882741094705
|
|
|
|
|
E+PT2 = -229.387433500967 +/- 2.192521812257710E-004
|
|
|
|
|
E+rPT2 = -229.343824477895 +/- 1.960726313287344E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.041051746765
|
|
|
|
|
Vee = 239.093504807768
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 228.864375363245
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.4180 -229.38651641
|
|
|
|
|
-0.4631 -229.37738156
|
|
|
|
|
-0.5034 -229.37671116
|
|
|
|
|
-0.5360 -229.37896565
|
|
|
|
|
-0.5661 -229.38046988
|
|
|
|
|
-0.5886 -229.38273246
|
|
|
|
|
-0.6076 -229.38269652
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 988
|
|
|
|
|
* Number of unique beta determinants 987
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.641293 GB ] [ VIRT MEM : 36.803879 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 224.731478 s ] [ CPU TIME: 3352.510922 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) 0.9833443909883499E-02
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -228.9749666313 0.037781 0.217E-01
|
|
|
|
|
2 -229.0341158592 0.035318 0.141E-02
|
|
|
|
|
3 -229.0349371744 0.033903 0.878E-04
|
|
|
|
|
4 -229.0350423813 0.034072 0.231E-05
|
|
|
|
|
5 -229.0350468132 0.034053 0.136E-06
|
|
|
|
|
6 -229.0350470769 0.034039 0.525E-08
|
|
|
|
|
7 -229.0350470879 0.034040 0.188E-09
|
|
|
|
|
8 -229.0350470883 0.034041 0.450E-11
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.648998 GB ] [ VIRT MEM : 36.809635 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 224.805959 s ] [ CPU TIME: 3357.786016 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.647682 GB ] [ VIRT MEM : 36.807335 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 224.806587 s ] [ CPU TIME: 3357.830844 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.0350470882968
|
|
|
|
|
* S^2 of state 1 0.3404061865560448E-01
|
|
|
|
|
* Saved determinants 5120
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.647964 GB ] [ VIRT MEM : 36.810390 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 226.476749 s ] [ CPU TIME: 3397.170739 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.647964 GB ] [ VIRT MEM : 36.810390 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 226.477148 s ] [ CPU TIME: 3397.200067 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
|
|
|
|
* Number of comb teeth 93
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -229.0350470882968
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.649239 GB ] [ VIRT MEM : 36.810390 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 229.048028 s ] [ CPU TIME: 3440.519439 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.649239 GB ] [ VIRT MEM : 36.810390 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 229.048358 s ] [ CPU TIME: 3440.519725 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
|
|
|
|
* Number of comb teeth 93
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 5120
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.5983653068542481E-01
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3807453947 0.479E-03 1.4026540341 0.0921215443 5.6693
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.700809 GB ] [ VIRT MEM : 36.870777 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 244.278741 s ] [ CPU TIME: 3912.168616 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.700809 GB ] [ VIRT MEM : 36.870777 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 244.279045 s ] [ CPU TIME: 3912.168870 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
|
|
|
|
* Number of comb teeth 93
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.5532896640923408
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 5120
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.03504709
|
|
|
|
|
# PT2 -0.34540606 0.00030779
|
|
|
|
|
# rPT2 -0.31627530 0.00028183
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.38045314 0.00030779
|
|
|
|
|
# E+rPT2 -229.35132239 0.00028183
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5120
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 3.404061865560448E-002
|
|
|
|
|
E = -229.035047088297
|
|
|
|
|
Variance = 1.40057664303657
|
|
|
|
|
PT norm = 0.303489175118801
|
|
|
|
|
PT2 = -0.345406056314762
|
|
|
|
|
rPT2 = -0.316275304510830
|
|
|
|
|
E+PT2 = -229.380453144612 +/- 3.077865315354381E-004
|
|
|
|
|
E+rPT2 = -229.351322392808 +/- 2.818285238663971E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.028020854355
|
|
|
|
|
Vee = 238.996112849717
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 228.888631077390
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.3689 -229.39639977
|
|
|
|
|
-0.4180 -229.39213787
|
|
|
|
|
-0.4631 -229.38559684
|
|
|
|
|
-0.5034 -229.38317813
|
|
|
|
|
-0.5360 -229.38335108
|
|
|
|
|
-0.5661 -229.38364001
|
|
|
|
|
-0.5886 -229.38475765
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 1753
|
|
|
|
|
* Number of unique beta determinants 1756
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.701469 GB ] [ VIRT MEM : 36.870777 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 248.464468 s ] [ CPU TIME: 3975.288613 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) 0.1889239624142647E-01
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -229.0350596414 0.034027 0.203E-01
|
|
|
|
|
2 -229.0955862833 0.028452 0.115E-02
|
|
|
|
|
3 -229.0964510824 0.027402 0.104E-03
|
|
|
|
|
4 -229.0965685302 0.027601 0.273E-05
|
|
|
|
|
5 -229.0965737581 0.027607 0.161E-06
|
|
|
|
|
6 -229.0965740446 0.027597 0.636E-08
|
|
|
|
|
7 -229.0965740587 0.027596 0.262E-09
|
|
|
|
|
8 -229.0965740593 0.027597 0.109E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.714302 GB ] [ VIRT MEM : 36.879955 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 248.610076 s ] [ CPU TIME: 3985.746510 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.711586 GB ] [ VIRT MEM : 36.875366 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 248.610898 s ] [ CPU TIME: 3985.806062 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.0965740592731
|
|
|
|
|
* S^2 of state 1 0.2759662950872994E-01
|
|
|
|
|
* Saved determinants 10240
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.712063 GB ] [ VIRT MEM : 36.875843 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 250.357793 s ] [ CPU TIME: 4018.135117 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.712063 GB ] [ VIRT MEM : 36.875843 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 250.358228 s ] [ CPU TIME: 4018.165600 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10240
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 2
|
|
|
|
|
* PT2 Energy denominator -229.0965740592731
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.710964 GB ] [ VIRT MEM : 36.871937 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 252.459427 s ] [ CPU TIME: 4054.759107 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.710964 GB ] [ VIRT MEM : 36.871937 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 252.459744 s ] [ CPU TIME: 4054.759369 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10240
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 2
|
|
|
|
|
* Number of tasks 10560
|
|
|
|
|
* Number of fragmented tasks 320
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.1153252899646759
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3768858047 0.136E-02 1.2214009728 0.0691821527 5.6478
|
|
|
|
|
9 -229.3777396279 0.675E-03 1.2257497000 0.0693632772 6.6851
|
|
|
|
|
13 -229.3778929688 0.491E-03 1.2263411215 0.0693948429 7.8886
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.835308 GB ] [ VIRT MEM : 36.977108 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 269.897551 s ] [ CPU TIME: 4724.257815 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.835308 GB ] [ VIRT MEM : 36.977108 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 269.897903 s ] [ CPU TIME: 4724.258112 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 0.6328434832798616
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 10240
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.09657406
|
|
|
|
|
# PT2 -0.28121510 0.00045580
|
|
|
|
|
# rPT2 -0.26296851 0.00042622
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.37778916 0.00045580
|
|
|
|
|
# E+rPT2 -229.35954257 0.00042622
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 10240
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.759662950872994E-002
|
|
|
|
|
E = -229.096574059273
|
|
|
|
|
Variance = 1.22550194790341
|
|
|
|
|
PT norm = 0.263414052279490
|
|
|
|
|
PT2 = -0.281215097383935
|
|
|
|
|
rPT2 = -0.262968511053524
|
|
|
|
|
E+PT2 = -229.377789156657 +/- 4.557957040305425E-004
|
|
|
|
|
E+rPT2 = -229.359542570327 +/- 4.262214893457978E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.039332461086
|
|
|
|
|
Vee = 238.913811305800
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 228.920717257061
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.3163 -229.40009365
|
|
|
|
|
-0.3689 -229.39846912
|
|
|
|
|
-0.4180 -229.39556701
|
|
|
|
|
-0.4631 -229.39091552
|
|
|
|
|
-0.5034 -229.38836987
|
|
|
|
|
-0.5360 -229.38769293
|
|
|
|
|
-0.5661 -229.38733901
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 3031
|
|
|
|
|
* Number of unique beta determinants 3030
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.837101 GB ] [ VIRT MEM : 36.977108 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 275.311680 s ] [ CPU TIME: 4813.073164 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) 0.3623926639556885E-01
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -229.0965746378 0.027597 0.175E-01
|
|
|
|
|
2 -229.1544326503 0.020945 0.872E-03
|
|
|
|
|
3 -229.1553190397 0.020257 0.119E-03
|
|
|
|
|
4 -229.1554458721 0.020410 0.271E-05
|
|
|
|
|
5 -229.1554519894 0.020412 0.153E-06
|
|
|
|
|
6 -229.1554523091 0.020408 0.717E-08
|
|
|
|
|
7 -229.1554523255 0.020409 0.367E-09
|
|
|
|
|
8 -229.1554523264 0.020409 0.156E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.855160 GB ] [ VIRT MEM : 37.000900 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 275.683586 s ] [ CPU TIME: 4839.779326 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.847050 GB ] [ VIRT MEM : 36.987030 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 275.685117 s ] [ CPU TIME: 4839.889796 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.1554523263619
|
|
|
|
|
* S^2 of state 1 0.2040871413401654E-01
|
|
|
|
|
* Saved determinants 20480
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.852249 GB ] [ VIRT MEM : 36.987984 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 277.607022 s ] [ CPU TIME: 4890.273910 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.852249 GB ] [ VIRT MEM : 36.987984 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 277.607443 s ] [ CPU TIME: 4890.304656 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20480
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 3
|
|
|
|
|
* PT2 Energy denominator -229.1554523263619
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.841431 GB ] [ VIRT MEM : 36.978703 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 280.195988 s ] [ CPU TIME: 4933.744393 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.841431 GB ] [ VIRT MEM : 36.978703 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 280.196352 s ] [ CPU TIME: 4933.744702 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20480
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 3
|
|
|
|
|
* Number of tasks 21190
|
|
|
|
|
* Number of fragmented tasks 355
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.2262656152248383
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3793070678 0.164E-02 1.0478599795 0.0510954168 7.2614
|
|
|
|
|
8 -229.3786912453 0.580E-03 1.0477401227 0.0508617821 8.8662
|
|
|
|
|
12 -229.3789025082 0.466E-03 1.0502117929 0.0508610526 10.2974
|
|
|
|
|
14 -229.3790537018 0.458E-03 1.0516259778 0.0508788171 11.3830
|
|
|
|
|
18 -229.3790965657 0.370E-03 1.0521032838 0.0508811790 13.0534
|
|
|
|
|
20 -229.3790001065 0.356E-03 1.0518787983 0.0508547506 14.4859
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.067482 GB ] [ VIRT MEM : 37.180283 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 303.750141 s ] [ CPU TIME: 6061.068942 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.067482 GB ] [ VIRT MEM : 37.180283 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 303.750502 s ] [ CPU TIME: 6061.069249 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 0.7066391067239829
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 20480
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.15545233
|
|
|
|
|
# PT2 -0.22342317 0.00032246
|
|
|
|
|
# rPT2 -0.21261458 0.00030686
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.37887550 0.00032246
|
|
|
|
|
# E+rPT2 -229.36806690 0.00030686
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 20480
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.040871413401654E-002
|
|
|
|
|
E = -229.155452326362
|
|
|
|
|
Variance = 1.05111093956855
|
|
|
|
|
PT norm = 0.225469633439352
|
|
|
|
|
PT2 = -0.223423170973617
|
|
|
|
|
rPT2 = -0.212614578149456
|
|
|
|
|
E+PT2 = -229.378875497335 +/- 3.224644846481751E-004
|
|
|
|
|
E+rPT2 = -229.368066904511 +/- 3.068645479915297E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.065682882414
|
|
|
|
|
Vee = 238.847873709483
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 228.954127007617
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.2630 -229.40406008
|
|
|
|
|
-0.3163 -229.40226187
|
|
|
|
|
-0.3689 -229.40066196
|
|
|
|
|
-0.4180 -229.39838186
|
|
|
|
|
-0.4631 -229.39487590
|
|
|
|
|
-0.5034 -229.39255795
|
|
|
|
|
-0.5360 -229.39156876
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 5528
|
|
|
|
|
* Number of unique beta determinants 5532
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.069126 GB ] [ VIRT MEM : 37.180283 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 309.007593 s ] [ CPU TIME: 6146.868348 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) 0.7078825309872627E-01
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -229.1554574978 0.020414 0.139E-01
|
|
|
|
|
2 -229.2058434945 0.013162 0.561E-03
|
|
|
|
|
3 -229.2067352695 0.012766 0.119E-03
|
|
|
|
|
4 -229.2068447267 0.012877 0.357E-05
|
|
|
|
|
5 -229.2068528163 0.012874 0.222E-06
|
|
|
|
|
6 -229.2068533104 0.012870 0.125E-07
|
|
|
|
|
7 -229.2068533411 0.012870 0.702E-09
|
|
|
|
|
8 -229.2068533429 0.012870 0.434E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.105778 GB ] [ VIRT MEM : 37.231564 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 310.101877 s ] [ CPU TIME: 6225.459608 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.089474 GB ] [ VIRT MEM : 37.203724 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 310.104261 s ] [ CPU TIME: 6225.630960 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.2068533428953
|
|
|
|
|
* S^2 of state 1 0.1286979191938518E-01
|
|
|
|
|
* Saved determinants 40960
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.074814 GB ] [ VIRT MEM : 37.187073 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 312.137258 s ] [ CPU TIME: 6277.915392 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.074814 GB ] [ VIRT MEM : 37.187073 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 312.137752 s ] [ CPU TIME: 6277.951627 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 40960
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 5
|
|
|
|
|
* PT2 Energy denominator -229.2068533428953
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.075443 GB ] [ VIRT MEM : 37.187073 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 314.713908 s ] [ CPU TIME: 6321.665607 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.075443 GB ] [ VIRT MEM : 37.187073 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 314.714344 s ] [ CPU TIME: 6321.665985 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 40960
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 5
|
|
|
|
|
* Number of tasks 50419
|
|
|
|
|
* Number of fragmented tasks 8235
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.4481462657451630
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3830046741 0.118E-02 0.8979661314 0.0368455959 8.9623
|
|
|
|
|
6 -229.3830196933 0.697E-03 0.8968322629 0.0369083659 10.4312
|
|
|
|
|
8 -229.3828356403 0.560E-03 0.8953209402 0.0368907630 12.3358
|
|
|
|
|
9 -229.3830870078 0.495E-03 0.8983567152 0.0368802102 13.3658
|
|
|
|
|
11 -229.3833980644 0.667E-03 0.9010541219 0.0369084604 14.5379
|
|
|
|
|
13 -229.3829668364 0.637E-03 0.8983532226 0.0368381963 15.5679
|
|
|
|
|
14 -229.3829919412 0.589E-03 0.8982434831 0.0368508384 16.7563
|
|
|
|
|
17 -229.3829802557 0.494E-03 0.8979909783 0.0368518119 17.8539
|
|
|
|
|
19 -229.3827093458 0.450E-03 0.8961680921 0.0368131268 19.8608
|
|
|
|
|
22 -229.3824233942 0.424E-03 0.8940441410 0.0367759529 21.1728
|
|
|
|
|
24 -229.3825743209 0.401E-03 0.8952077575 0.0367979623 22.3102
|
|
|
|
|
27 -229.3828746417 0.419E-03 0.8969615270 0.0368497869 25.0498
|
|
|
|
|
30 -229.3826459534 0.384E-03 0.8950856941 0.0368243835 26.8526
|
|
|
|
|
32 -229.3826396573 0.350E-03 0.8945743402 0.0368385703 28.1356
|
|
|
|
|
34 -229.3826852316 0.337E-03 0.8950694057 0.0368411398 29.4060
|
|
|
|
|
36 -229.3826358778 0.299E-03 0.8948356352 0.0368322805 30.5457
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.364872 GB ] [ VIRT MEM : 37.423775 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 354.457433 s ] [ CPU TIME: 8555.455226 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.364872 GB ] [ VIRT MEM : 37.423775 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 354.457833 s ] [ CPU TIME: 8555.455570 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 0.7687314730661118
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 40960
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.20685334
|
|
|
|
|
# PT2 -0.17578253 0.00029929
|
|
|
|
|
# rPT2 -0.16953806 0.00028865
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.38263588 0.00029929
|
|
|
|
|
# E+rPT2 -229.37639140 0.00028865
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 40960
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 1.286979191938518E-002
|
|
|
|
|
E = -229.206853342895
|
|
|
|
|
Variance = 0.894835635247026
|
|
|
|
|
PT norm = 0.191917379406442
|
|
|
|
|
PT2 = -0.175782534944973
|
|
|
|
|
rPT2 = -0.169538061505099
|
|
|
|
|
E+PT2 = -229.382635877840 +/- 2.992851593255081E-004
|
|
|
|
|
E+rPT2 = -229.376391404400 +/- 2.886533964547453E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.122213031224
|
|
|
|
|
Vee = 238.804036097443
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 229.003093751934
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.2126 -229.40915449
|
|
|
|
|
-0.2630 -229.40671338
|
|
|
|
|
-0.3163 -229.40475907
|
|
|
|
|
-0.3689 -229.40309920
|
|
|
|
|
-0.4180 -229.40109860
|
|
|
|
|
-0.4631 -229.39825596
|
|
|
|
|
-0.5034 -229.39617417
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 10558
|
|
|
|
|
* Number of unique beta determinants 10557
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.367767 GB ] [ VIRT MEM : 37.423775 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 360.000660 s ] [ CPU TIME: 8661.838634 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) 0.1399571262300014
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -229.2068539363 0.012870 0.931E-02
|
|
|
|
|
2 -229.2436163315 0.006753 0.306E-03
|
|
|
|
|
3 -229.2444225412 0.006568 0.433E-04
|
|
|
|
|
4 -229.2444769932 0.006606 0.521E-05
|
|
|
|
|
5 -229.2444841177 0.006607 0.456E-06
|
|
|
|
|
6 -229.2444849101 0.006608 0.379E-07
|
|
|
|
|
7 -229.2444849941 0.006610 0.387E-08
|
|
|
|
|
8 -229.2444850028 0.006611 0.354E-09
|
|
|
|
|
9 -229.2444850036 0.006611 0.261E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.458138 GB ] [ VIRT MEM : 37.531185 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 363.875098 s ] [ CPU TIME: 8940.084141 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.421547 GB ] [ VIRT MEM : 37.475513 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 363.880532 s ] [ CPU TIME: 8940.474890 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.2444850036414
|
|
|
|
|
* S^2 of state 1 0.6611118201217610E-02
|
|
|
|
|
* Saved determinants 81920
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.392551 GB ] [ VIRT MEM : 37.440315 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 366.332082 s ] [ CPU TIME: 9009.302348 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 81920
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.392551 GB ] [ VIRT MEM : 37.440315 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 366.332689 s ] [ CPU TIME: 9009.346239 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 81920
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 9
|
|
|
|
|
* PT2 Energy denominator -229.2444850036414
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.402126 GB ] [ VIRT MEM : 37.450104 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 368.933490 s ] [ CPU TIME: 9053.547093 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 81920
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.402126 GB ] [ VIRT MEM : 37.450104 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 368.933993 s ] [ CPU TIME: 9053.547535 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 81920
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 9
|
|
|
|
|
* Number of tasks 106782
|
|
|
|
|
* Number of fragmented tasks 11072
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.8919075667858124
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3879888971 0.206E-02 0.7784672651 0.0280878080 11.1013
|
|
|
|
|
4 -229.3872308793 0.166E-02 0.7767853006 0.0278711511 13.3945
|
|
|
|
|
5 -229.3868624723 0.128E-02 0.7750111509 0.0277947818 15.3939
|
|
|
|
|
6 -229.3867424114 0.104E-02 0.7732753608 0.0277939488 17.2067
|
|
|
|
|
7 -229.3867729341 0.827E-03 0.7722165220 0.0278319169 18.7910
|
|
|
|
|
8 -229.3865464419 0.750E-03 0.7711745398 0.0277838300 20.4956
|
|
|
|
|
9 -229.3868953180 0.814E-03 0.7733686455 0.0278541889 22.3287
|
|
|
|
|
10 -229.3875420156 0.903E-03 0.7778689473 0.0279615768 23.4418
|
|
|
|
|
12 -229.3873705234 0.658E-03 0.7773352705 0.0279138397 25.3810
|
|
|
|
|
14 -229.3873372772 0.562E-03 0.7774473033 0.0278963431 27.9037
|
|
|
|
|
15 -229.3872029536 0.508E-03 0.7773428251 0.0278543955 28.9430
|
|
|
|
|
17 -229.3874227132 0.477E-03 0.7785403090 0.0278971363 30.1702
|
|
|
|
|
19 -229.3871675492 0.467E-03 0.7774584857 0.0278427948 33.1657
|
|
|
|
|
20 -229.3870644878 0.429E-03 0.7768311128 0.0278210649 35.1997
|
|
|
|
|
23 -229.3866451162 0.438E-03 0.7741987692 0.0277534323 36.7497
|
|
|
|
|
24 -229.3865762141 0.424E-03 0.7735782822 0.0277476691 38.6769
|
|
|
|
|
27 -229.3866031719 0.390E-03 0.7732223321 0.0277653467 41.0328
|
|
|
|
|
28 -229.3866453297 0.378E-03 0.7734364911 0.0277731676 42.0967
|
|
|
|
|
29 -229.3865621501 0.374E-03 0.7729013604 0.0277578348 43.7957
|
|
|
|
|
30 -229.3865279871 0.363E-03 0.7723905008 0.0277603044 45.1387
|
|
|
|
|
32 -229.3865525971 0.340E-03 0.7724585100 0.0277685312 46.9508
|
|
|
|
|
33 -229.3865903262 0.332E-03 0.7726398796 0.0277759229 48.2356
|
|
|
|
|
35 -229.3866243528 0.324E-03 0.7730628511 0.0277740825 50.4928
|
|
|
|
|
38 -229.3867203123 0.295E-03 0.7740189388 0.0277772105 52.3689
|
|
|
|
|
39 -229.3866758684 0.291E-03 0.7736993118 0.0277703195 53.8467
|
|
|
|
|
41 -229.3866776176 0.252E-03 0.7734734456 0.0277787241 54.9628
|
|
|
|
|
42 -229.3866674381 0.246E-03 0.7733547896 0.0277790458 56.6679
|
|
|
|
|
43 -229.3865790982 0.256E-03 0.7728870133 0.0277613106 61.0847
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.184750 GB ] [ VIRT MEM : 38.069820 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 438.990431 s ] [ CPU TIME: 13458.266538 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 81920
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.184750 GB ] [ VIRT MEM : 38.069820 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 438.990925 s ] [ CPU TIME: 13458.266974 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 0.8129696022743492
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 81920
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.24448500
|
|
|
|
|
# PT2 -0.14214461 0.00024480
|
|
|
|
|
# rPT2 -0.13830470 0.00023819
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.38662961 0.00024480
|
|
|
|
|
# E+rPT2 -229.38278971 0.00023819
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 81920
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 6.611118201217610E-003
|
|
|
|
|
E = -229.244485003641
|
|
|
|
|
Variance = 0.773447879410583
|
|
|
|
|
PT norm = 0.166625586912690
|
|
|
|
|
PT2 = -0.142144605998650
|
|
|
|
|
rPT2 = -0.138304702319646
|
|
|
|
|
E+PT2 = -229.386629609640 +/- 2.448040533386595E-004
|
|
|
|
|
E+rPT2 = -229.382789705961 +/- 2.381909006379574E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.102547383968
|
|
|
|
|
Vee = 238.732961396152
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 229.016871145224
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1695 -229.41112208
|
|
|
|
|
-0.2126 -229.41006989
|
|
|
|
|
-0.2630 -229.40820733
|
|
|
|
|
-0.3163 -229.40646861
|
|
|
|
|
-0.3689 -229.40492663
|
|
|
|
|
-0.4180 -229.40316627
|
|
|
|
|
-0.4631 -229.40078123
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 21468
|
|
|
|
|
* Number of unique alpha determinants 21467
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.199383 GB ] [ VIRT MEM : 38.072788 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 451.647404 s ] [ CPU TIME: 13660.855595 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) 0.2808295376598835
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -229.2444850670 0.006611 0.516E-02
|
|
|
|
|
2 -229.2658133873 0.003690 0.322E-03
|
|
|
|
|
3 -229.2664780307 0.003738 0.445E-04
|
|
|
|
|
4 -229.2665597305 0.003864 0.124E-04
|
|
|
|
|
5 -229.2665766430 0.003955 0.204E-05
|
|
|
|
|
6 -229.2665798616 0.003991 0.207E-06
|
|
|
|
|
7 -229.2665803566 0.003995 0.183E-07
|
|
|
|
|
8 -229.2665804055 0.003994 0.178E-08
|
|
|
|
|
9 -229.2665804100 0.003992 0.184E-09
|
|
|
|
|
10 -229.2665804105 0.003992 0.141E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.384106 GB ] [ VIRT MEM : 38.289852 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 527.646670 s ] [ CPU TIME: 14834.377748 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.303680 GB ] [ VIRT MEM : 38.179005 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 527.657468 s ] [ CPU TIME: 14835.154106 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.2665804104545
|
|
|
|
|
* S^2 of state 1 0.3991876965696062E-02
|
|
|
|
|
* Saved determinants 163840
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.233727 GB ] [ VIRT MEM : 38.105270 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 530.955384 s ] [ CPU TIME: 14914.385233 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 163840
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.233727 GB ] [ VIRT MEM : 38.105270 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 530.956167 s ] [ CPU TIME: 14914.441828 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 163840
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 17
|
|
|
|
|
* PT2 Energy denominator -229.2665804104545
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.255028 GB ] [ VIRT MEM : 38.125786 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 533.579746 s ] [ CPU TIME: 14959.445437 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 163840
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.255028 GB ] [ VIRT MEM : 38.125786 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 533.580450 s ] [ CPU TIME: 14959.446079 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 163840
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 17
|
|
|
|
|
* Number of tasks 209345
|
|
|
|
|
* Number of fragmented tasks 13097
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 1.779430168867111
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3898558944 0.109E-02 0.7014803943 0.0228760088 23.7252
|
|
|
|
|
4 -229.3888311833 0.131E-02 0.6966710797 0.0226666699 26.3763
|
|
|
|
|
5 -229.3892762313 0.107E-02 0.6990682108 0.0227649066 27.9643
|
|
|
|
|
6 -229.3895119058 0.883E-03 0.6990544844 0.0228434611 31.5162
|
|
|
|
|
7 -229.3898297990 0.762E-03 0.7032847527 0.0228418102 33.6265
|
|
|
|
|
8 -229.3890133078 0.106E-02 0.6978211978 0.0227186308 38.2132
|
|
|
|
|
9 -229.3893399409 0.889E-03 0.7001498555 0.0227641159 40.0522
|
|
|
|
|
11 -229.3898533913 0.835E-03 0.7027160167 0.0228706343 44.4952
|
|
|
|
|
12 -229.3897813898 0.764E-03 0.7019585309 0.0228672275 46.5409
|
|
|
|
|
14 -229.3898576422 0.765E-03 0.7033105970 0.0228580159 48.0672
|
|
|
|
|
15 -229.3898703720 0.683E-03 0.7034836735 0.0228611027 53.2331
|
|
|
|
|
18 -229.3897280820 0.559E-03 0.7026091720 0.0228387260 56.2567
|
|
|
|
|
20 -229.3894300289 0.510E-03 0.6998618772 0.0228147231 62.2695
|
|
|
|
|
24 -229.3895237017 0.441E-03 0.7006029068 0.0228279133 64.8547
|
|
|
|
|
25 -229.3895888382 0.430E-03 0.7005608234 0.0228543656 66.3612
|
|
|
|
|
26 -229.3894460616 0.437E-03 0.6998805226 0.0228232991 68.8354
|
|
|
|
|
27 -229.3895585212 0.436E-03 0.7006071458 0.0228413210 70.1397
|
|
|
|
|
28 -229.3896848382 0.439E-03 0.7015221562 0.0228603349 74.0152
|
|
|
|
|
30 -229.3899090261 0.438E-03 0.7027030805 0.0229055665 78.7357
|
|
|
|
|
32 -229.3899764395 0.452E-03 0.7035138322 0.0229073822 83.1552
|
|
|
|
|
35 -229.3898776828 0.416E-03 0.7028001312 0.0228950841 85.2449
|
|
|
|
|
36 -229.3897939984 0.413E-03 0.7021609463 0.0228857227 87.7057
|
|
|
|
|
39 -229.3898004842 0.405E-03 0.7023900561 0.0228824408 91.1132
|
|
|
|
|
40 -229.3897235624 0.402E-03 0.7017783477 0.0228732220 94.4442
|
|
|
|
|
42 -229.3896514744 0.370E-03 0.7015803686 0.0228539641 96.5032
|
|
|
|
|
43 -229.3896179022 0.363E-03 0.7013920697 0.0228481340 99.1917
|
|
|
|
|
46 -229.3895853755 0.349E-03 0.7012302615 0.0228401611 102.6792
|
|
|
|
|
47 -229.3895046339 0.351E-03 0.7009357508 0.0228221992 105.9472
|
|
|
|
|
51 -229.3894226537 0.321E-03 0.6999367724 0.0228239311 108.5002
|
|
|
|
|
52 -229.3894135158 0.315E-03 0.6997910263 0.0228240749 110.3293
|
|
|
|
|
54 -229.3894924789 0.310E-03 0.7001094357 0.0228410524 111.3623
|
|
|
|
|
55 -229.3894452179 0.298E-03 0.6996045646 0.0228384865 113.6242
|
|
|
|
|
58 -229.3894249668 0.286E-03 0.6995758403 0.0228324939 116.0382
|
|
|
|
|
61 -229.3893778909 0.273E-03 0.6993170189 0.0228227099 118.0112
|
|
|
|
|
63 -229.3893278242 0.266E-03 0.6987287619 0.0228211608 121.6895
|
|
|
|
|
65 -229.3892563358 0.270E-03 0.6982680026 0.0228101120 123.0204
|
|
|
|
|
68 -229.3892413301 0.263E-03 0.6982285622 0.0228065112 125.4383
|
|
|
|
|
71 -229.3892011069 0.248E-03 0.6979506580 0.0228000193 127.9292
|
|
|
|
|
73 -229.3891992455 0.252E-03 0.6980504152 0.0227974985 129.1188
|
|
|
|
|
75 -229.3892112158 0.238E-03 0.6979722804 0.0228036979 130.1252
|
|
|
|
|
76 -229.3892291531 0.236E-03 0.6979947860 0.0228088391 131.7188
|
|
|
|
|
78 -229.3892495002 0.231E-03 0.6982825080 0.0228088407 137.0144
|
|
|
|
|
81 -229.3892849921 0.214E-03 0.6986281723 0.0228117698 138.1247
|
|
|
|
|
84 -229.3893089425 0.209E-03 0.6985925984 0.0228200321 139.1933
|
|
|
|
|
85 -229.3892892087 0.208E-03 0.6984044421 0.0228187809 142.7569
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.414097 GB ] [ VIRT MEM : 38.055099 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 686.307104 s ] [ CPU TIME: 25288.205935 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 163840
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.414097 GB ] [ VIRT MEM : 38.055099 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 686.307788 s ] [ CPU TIME: 25288.206562 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 0.8385997295323450
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 163840
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.26658041
|
|
|
|
|
# PT2 -0.12269380 0.00020578
|
|
|
|
|
# rPT2 -0.11995663 0.00020119
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.38927421 0.00020578
|
|
|
|
|
# E+rPT2 -229.38653704 0.00020119
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 163840
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 3.991876965696062E-003
|
|
|
|
|
E = -229.266580410455
|
|
|
|
|
Variance = 0.698239632168673
|
|
|
|
|
PT norm = 0.151056177841466
|
|
|
|
|
PT2 = -0.122693796762723
|
|
|
|
|
rPT2 = -0.119956630111793
|
|
|
|
|
E+PT2 = -229.389274207217 +/- 2.057793037256428E-004
|
|
|
|
|
E+rPT2 = -229.386537040566 +/- 2.011885887712536E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.083285845416
|
|
|
|
|
Vee = 238.679535914334
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 229.028939681676
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1383 -229.41103649
|
|
|
|
|
-0.1695 -229.41108912
|
|
|
|
|
-0.2126 -229.41037748
|
|
|
|
|
-0.2630 -229.40891120
|
|
|
|
|
-0.3163 -229.40741806
|
|
|
|
|
-0.3689 -229.40604273
|
|
|
|
|
-0.4180 -229.40449415
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 41968
|
|
|
|
|
* Number of unique alpha determinants 41807
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.468288 GB ] [ VIRT MEM : 38.085873 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 701.433495 s ] [ CPU TIME: 25659.707735 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) 0.5586748756468296
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -229.2665805234 0.003992 0.245E-02
|
|
|
|
|
2 -229.2769316270 0.003632 0.333E-03
|
|
|
|
|
3 -229.2773925072 0.003941 0.663E-04
|
|
|
|
|
4 -229.2775209081 0.004291 0.210E-04
|
|
|
|
|
5 -229.2775606579 0.004520 0.240E-05
|
|
|
|
|
6 -229.2775666070 0.004619 0.316E-06
|
|
|
|
|
7 -229.2775674881 0.004636 0.470E-07
|
|
|
|
|
8 -229.2775676056 0.004632 0.632E-08
|
|
|
|
|
9 -229.2775676212 0.004627 0.757E-09
|
|
|
|
|
10 -229.2775676231 0.004626 0.964E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.808460 GB ] [ VIRT MEM : 38.487728 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 808.624030 s ] [ CPU TIME: 28514.580918 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.500847 GB ] [ VIRT MEM : 38.120041 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 808.661960 s ] [ CPU TIME: 28517.305569 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.2775676230949
|
|
|
|
|
* S^2 of state 1 0.4625650340088997E-02
|
|
|
|
|
* Saved determinants 327680
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.503567 GB ] [ VIRT MEM : 38.120041 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 813.689702 s ] [ CPU TIME: 28615.464904 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 327680
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.503567 GB ] [ VIRT MEM : 38.120041 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 813.690896 s ] [ CPU TIME: 28615.551012 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 327680
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 33
|
|
|
|
|
* PT2 Energy denominator -229.2775676230949
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.490837 GB ] [ VIRT MEM : 38.098072 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 816.429587 s ] [ CPU TIME: 28662.909798 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 327680
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.490837 GB ] [ VIRT MEM : 38.098072 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 816.430641 s ] [ CPU TIME: 28662.910789 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 327680
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 33
|
|
|
|
|
* Number of tasks 398904
|
|
|
|
|
* Number of fragmented tasks 14334
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 3.554475373029709
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3927522295 0.483E-03 0.6720899025 0.0208300637 48.1941
|
|
|
|
|
4 -229.3914105733 0.146E-02 0.6620115286 0.0206586793 50.4407
|
|
|
|
|
5 -229.3905548305 0.142E-02 0.6555412814 0.0205456162 53.9281
|
|
|
|
|
6 -229.3896220756 0.133E-02 0.6503063420 0.0203591133 60.9988
|
|
|
|
|
7 -229.3903105467 0.130E-02 0.6567822182 0.0204150874 67.8731
|
|
|
|
|
9 -229.3902328419 0.105E-02 0.6553619631 0.0204283046 72.6801
|
|
|
|
|
10 -229.3899867862 0.945E-03 0.6535851214 0.0203950070 75.9124
|
|
|
|
|
12 -229.3904276484 0.868E-03 0.6571424339 0.0204463946 79.2367
|
|
|
|
|
14 -229.3907973594 0.790E-03 0.6603633448 0.0204843307 84.7021
|
|
|
|
|
15 -229.3906562630 0.748E-03 0.6591851022 0.0204644559 93.5682
|
|
|
|
|
19 -229.3910416857 0.713E-03 0.6621812520 0.0205216610 99.6029
|
|
|
|
|
20 -229.3909395233 0.684E-03 0.6619981671 0.0204902168 116.7550
|
|
|
|
|
26 -229.3911346381 0.614E-03 0.6624023561 0.0205414452 119.4673
|
|
|
|
|
28 -229.3910010452 0.548E-03 0.6618303015 0.0205099581 122.9191
|
|
|
|
|
29 -229.3911671861 0.555E-03 0.6628498705 0.0205358702 129.6491
|
|
|
|
|
30 -229.3911588175 0.536E-03 0.6628975928 0.0205299354 132.2311
|
|
|
|
|
32 -229.3910143709 0.498E-03 0.6616951942 0.0205143336 136.8272
|
|
|
|
|
34 -229.3909484988 0.475E-03 0.6615759645 0.0204955815 144.4871
|
|
|
|
|
37 -229.3909231479 0.448E-03 0.6621846329 0.0204700434 146.1761
|
|
|
|
|
38 -229.3910491221 0.454E-03 0.6631927525 0.0204853789 148.0352
|
|
|
|
|
41 -229.3910029860 0.442E-03 0.6628428089 0.0204812350 158.2921
|
|
|
|
|
42 -229.3909437892 0.421E-03 0.6616961617 0.0204935397 165.1591
|
|
|
|
|
43 -229.3909156173 0.412E-03 0.6616232195 0.0204864758 168.7262
|
|
|
|
|
48 -229.3909320627 0.385E-03 0.6617394141 0.0204879122 173.1174
|
|
|
|
|
50 -229.3908973775 0.390E-03 0.6615779862 0.0204811343 181.7041
|
|
|
|
|
53 -229.3909136917 0.369E-03 0.6616976622 0.0204842907 184.5714
|
|
|
|
|
54 -229.3908637965 0.361E-03 0.6613387497 0.0204769414 186.1609
|
|
|
|
|
55 -229.3908660818 0.354E-03 0.6613549777 0.0204779824 188.7791
|
|
|
|
|
56 -229.3908638863 0.348E-03 0.6611667985 0.0204827396 190.8331
|
|
|
|
|
59 -229.3908991085 0.336E-03 0.6615264494 0.0204850080 192.4337
|
|
|
|
|
60 -229.3908964154 0.331E-03 0.6615648275 0.0204825436 193.8443
|
|
|
|
|
61 -229.3908739160 0.320E-03 0.6616044533 0.0204736939 195.9360
|
|
|
|
|
63 -229.3909786254 0.355E-03 0.6621144804 0.0204941834 199.1756
|
|
|
|
|
65 -229.3909304930 0.346E-03 0.6619289371 0.0204828278 201.1857
|
|
|
|
|
67 -229.3910295402 0.340E-03 0.6625370821 0.0205002075 203.5182
|
|
|
|
|
69 -229.3910029116 0.331E-03 0.6622839425 0.0204980891 208.8794
|
|
|
|
|
72 -229.3909627048 0.322E-03 0.6621019252 0.0204898956 211.6498
|
|
|
|
|
73 -229.3909523237 0.318E-03 0.6619965999 0.0204891322 212.7761
|
|
|
|
|
74 -229.3909792468 0.315E-03 0.6621999886 0.0204924525 216.0521
|
|
|
|
|
75 -229.3909867517 0.299E-03 0.6623432049 0.0204905803 217.2671
|
|
|
|
|
79 -229.3908944894 0.289E-03 0.6613511664 0.0204853727 224.0611
|
|
|
|
|
80 -229.3908710342 0.286E-03 0.6612331491 0.0204807851 227.4478
|
|
|
|
|
83 -229.3907620794 0.279E-03 0.6606914548 0.0204599403 231.9232
|
|
|
|
|
85 -229.3907820974 0.272E-03 0.6608785275 0.0204616626 236.8680
|
|
|
|
|
87 -229.3908370085 0.269E-03 0.6611728351 0.0204711254 240.2052
|
|
|
|
|
91 -229.3907723586 0.265E-03 0.6607417392 0.0204611336 241.3546
|
|
|
|
|
92 -229.3908015005 0.258E-03 0.6609651630 0.0204639637 248.2241
|
|
|
|
|
95 -229.3907941615 0.251E-03 0.6609328026 0.0204623423 250.1646
|
|
|
|
|
97 -229.3908110411 0.247E-03 0.6609791430 0.0204668698 253.7662
|
|
|
|
|
103 -229.3908746876 0.232E-03 0.6615806483 0.0204734603 259.6811
|
|
|
|
|
107 -229.3908545717 0.224E-03 0.6616718192 0.0204649182 266.0600
|
|
|
|
|
108 -229.3908647726 0.222E-03 0.6617239781 0.0204665276 267.3352
|
|
|
|
|
111 -229.3908275858 0.220E-03 0.6615496947 0.0204591484 269.8156
|
|
|
|
|
114 -229.3908730044 0.217E-03 0.6617838494 0.0204676548 277.4564
|
|
|
|
|
117 -229.3908858553 0.212E-03 0.6618027071 0.0204713778 278.5209
|
|
|
|
|
119 -229.3908432147 0.211E-03 0.6615636104 0.0204633295 281.4001
|
|
|
|
|
123 -229.3907923690 0.208E-03 0.6610706528 0.0204588013 288.5469
|
|
|
|
|
127 -229.3907889529 0.203E-03 0.6609898003 0.0204596424 301.6086
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.646889 GB ] [ VIRT MEM : 37.962780 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1128.212978 s ] [ CPU TIME: 50336.696888 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 327680
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.646889 GB ] [ VIRT MEM : 37.962780 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1128.214061 s ] [ CPU TIME: 50336.697909 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 0.8510901712098874
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 327680
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.27756762
|
|
|
|
|
# PT2 -0.11324250 0.00020235
|
|
|
|
|
# rPT2 -0.11097157 0.00019829
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.39081012 0.00020235
|
|
|
|
|
# E+rPT2 -229.38853919 0.00019829
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 327680
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 4.625650340088997E-003
|
|
|
|
|
E = -229.277567623095
|
|
|
|
|
Variance = 0.661084649967613
|
|
|
|
|
PT norm = 0.143052602401275
|
|
|
|
|
PT2 = -0.113242495552917
|
|
|
|
|
rPT2 = -0.110971568160450
|
|
|
|
|
E+PT2 = -229.390810118648 +/- 2.023512972498225E-004
|
|
|
|
|
E+rPT2 = -229.388539191255 +/- 1.982934115455013E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.075982787507
|
|
|
|
|
Vee = 238.647727323860
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 229.042458001600
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1200 -229.41326710
|
|
|
|
|
-0.1383 -229.41173353
|
|
|
|
|
-0.1695 -229.41138460
|
|
|
|
|
-0.2126 -229.41068926
|
|
|
|
|
-0.2630 -229.40939392
|
|
|
|
|
-0.3163 -229.40804852
|
|
|
|
|
-0.3689 -229.40679329
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 80877
|
|
|
|
|
* Number of unique alpha determinants 80176
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.832012 GB ] [ VIRT MEM : 38.093658 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1150.114537 s ] [ CPU TIME: 51138.518346 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) 1.108188413083553
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -229.2775676314 0.004626 0.115E-02
|
|
|
|
|
2 -229.2826498613 0.005042 0.139E-03
|
|
|
|
|
3 -229.2828384732 0.005314 0.309E-04
|
|
|
|
|
4 -229.2828971927 0.005596 0.889E-05
|
|
|
|
|
5 -229.2829198637 0.005818 0.171E-05
|
|
|
|
|
6 -229.2829242684 0.005903 0.213E-06
|
|
|
|
|
7 -229.2829248678 0.005923 0.342E-07
|
|
|
|
|
8 -229.2829249585 0.005934 0.597E-08
|
|
|
|
|
9 -229.2829249738 0.005938 0.794E-09
|
|
|
|
|
10 -229.2829249762 0.005940 0.113E-09
|
|
|
|
|
11 -229.2829249765 0.005941 0.136E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.435974 GB ] [ VIRT MEM : 38.786568 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1325.572237 s ] [ CPU TIME: 58674.069396 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.791466 GB ] [ VIRT MEM : 38.052670 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1325.657786 s ] [ CPU TIME: 58679.151606 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.2829249765286
|
|
|
|
|
* S^2 of state 1 0.5940843657803414E-02
|
|
|
|
|
* Saved determinants 655360
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.664921 GB ] [ VIRT MEM : 37.919926 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1333.746531 s ] [ CPU TIME: 58817.580648 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 655348
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.664921 GB ] [ VIRT MEM : 37.919926 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1333.748407 s ] [ CPU TIME: 58817.715888 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 655348
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 66
|
|
|
|
|
* PT2 Energy denominator -229.2829249765286
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.772060 GB ] [ VIRT MEM : 38.013382 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1336.118936 s ] [ CPU TIME: 58870.637907 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 655348
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.772060 GB ] [ VIRT MEM : 38.013382 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1336.120692 s ] [ CPU TIME: 58870.639604 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 655348
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 66
|
|
|
|
|
* Number of tasks 789891
|
|
|
|
|
* Number of fragmented tasks 15061
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 7.104602232426405
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3888503386 0.655E-03 0.6221145154 0.0189995769 85.4783
|
|
|
|
|
4 -229.3886017680 0.533E-03 0.6226383778 0.0189037641 97.4847
|
|
|
|
|
5 -229.3892691058 0.891E-03 0.6284443811 0.0189752236 99.5867
|
|
|
|
|
6 -229.3897335863 0.885E-03 0.6316487870 0.0190283937 126.2093
|
|
|
|
|
9 -229.3907914147 0.871E-03 0.6381888140 0.0192033289 142.6876
|
|
|
|
|
10 -229.3911412114 0.800E-03 0.6393016520 0.0192952386 144.7674
|
|
|
|
|
12 -229.3914393243 0.693E-03 0.6416226937 0.0193275352 147.7114
|
|
|
|
|
13 -229.3914804260 0.638E-03 0.6424880719 0.0193161595 151.0328
|
|
|
|
|
14 -229.3915069615 0.590E-03 0.6422430513 0.0193333134 158.1314
|
|
|
|
|
15 -229.3910842421 0.660E-03 0.6391393591 0.0192798022 168.3693
|
|
|
|
|
17 -229.3912334818 0.588E-03 0.6393950870 0.0193259512 169.4123
|
|
|
|
|
18 -229.3916479578 0.741E-03 0.6417736191 0.0194019964 176.3275
|
|
|
|
|
19 -229.3916283729 0.701E-03 0.6415808958 0.0193992756 187.8730
|
|
|
|
|
20 -229.3917546354 0.676E-03 0.6428440158 0.0194087774 193.1203
|
|
|
|
|
22 -229.3919942434 0.645E-03 0.6440938960 0.0194530468 200.0954
|
|
|
|
|
25 -229.3920100425 0.571E-03 0.6443428842 0.0194510197 203.3454
|
|
|
|
|
27 -229.3917983352 0.548E-03 0.6434151013 0.0194022791 226.2504
|
|
|
|
|
28 -229.3919871342 0.561E-03 0.6447162615 0.0194281614 227.5043
|
|
|
|
|
29 -229.3920740319 0.548E-03 0.6453265881 0.0194395641 231.4533
|
|
|
|
|
30 -229.3921971677 0.544E-03 0.6467116195 0.0194449348 237.2348
|
|
|
|
|
31 -229.3920309664 0.530E-03 0.6454694649 0.0194260829 245.9347
|
|
|
|
|
33 -229.3920008038 0.519E-03 0.6457198458 0.0194084868 253.3193
|
|
|
|
|
34 -229.3919865015 0.492E-03 0.6456002941 0.0194081392 260.5303
|
|
|
|
|
37 -229.3918286169 0.477E-03 0.6444641609 0.0193894044 265.3714
|
|
|
|
|
40 -229.3922399298 0.499E-03 0.6467958812 0.0194626076 273.2534
|
|
|
|
|
41 -229.3920783341 0.513E-03 0.6456287476 0.0194404787 281.7594
|
|
|
|
|
42 -229.3921578031 0.500E-03 0.6456364515 0.0194688358 295.0529
|
|
|
|
|
43 -229.3921498969 0.488E-03 0.6456826516 0.0194655890 300.2704
|
|
|
|
|
45 -229.3922287530 0.506E-03 0.6459604982 0.0194865915 308.4781
|
|
|
|
|
50 -229.3920935297 0.481E-03 0.6455717465 0.0194518551 316.6913
|
|
|
|
|
51 -229.3920440764 0.466E-03 0.6451434896 0.0194477668 320.1971
|
|
|
|
|
54 -229.3920798703 0.443E-03 0.6453217046 0.0194552560 331.5744
|
|
|
|
|
58 -229.3920904385 0.427E-03 0.6454123834 0.0194574271 340.0608
|
|
|
|
|
60 -229.3920618100 0.434E-03 0.6451187477 0.0194564472 351.8633
|
|
|
|
|
64 -229.3921652842 0.417E-03 0.6459669079 0.0194681049 354.3695
|
|
|
|
|
65 -229.3920974185 0.416E-03 0.6455160659 0.0194569786 367.7453
|
|
|
|
|
71 -229.3921008933 0.380E-03 0.6456008071 0.0194567929 371.8183
|
|
|
|
|
73 -229.3920579273 0.379E-03 0.6452706566 0.0194513339 376.2438
|
|
|
|
|
74 -229.3920778197 0.375E-03 0.6453846112 0.0194551149 381.5154
|
|
|
|
|
78 -229.3919163380 0.362E-03 0.6439529945 0.0194390986 389.2683
|
|
|
|
|
80 -229.3918309553 0.361E-03 0.6433040879 0.0194282875 396.5793
|
|
|
|
|
82 -229.3917481238 0.349E-03 0.6426961915 0.0194173105 405.3901
|
|
|
|
|
85 -229.3917760214 0.339E-03 0.6428736870 0.0194220725 409.5204
|
|
|
|
|
86 -229.3917835718 0.335E-03 0.6428218711 0.0194259910 412.8724
|
|
|
|
|
87 -229.3917683914 0.332E-03 0.6427769822 0.0194225881 424.8440
|
|
|
|
|
91 -229.3916756120 0.313E-03 0.6419715067 0.0194141705 438.4939
|
|
|
|
|
95 -229.3915965993 0.289E-03 0.6417560771 0.0193948183 441.8574
|
|
|
|
|
97 -229.3915866578 0.293E-03 0.6416696930 0.0193938665 447.5213
|
|
|
|
|
103 -229.3915460048 0.281E-03 0.6414629213 0.0193847095 463.0894
|
|
|
|
|
104 -229.3915969648 0.283E-03 0.6417446455 0.0193943094 466.6754
|
|
|
|
|
107 -229.3915363505 0.279E-03 0.6414330150 0.0193830867 472.9454
|
|
|
|
|
111 -229.3914693178 0.264E-03 0.6410535730 0.0193712270 477.7195
|
|
|
|
|
115 -229.3914681684 0.260E-03 0.6410428092 0.0193712375 485.9026
|
|
|
|
|
117 -229.3914211062 0.257E-03 0.6408221789 0.0193620309 491.0688
|
|
|
|
|
119 -229.3913753757 0.256E-03 0.6405445803 0.0193538939 492.4483
|
|
|
|
|
120 -229.3913603265 0.254E-03 0.6404860189 0.0193504605 495.3053
|
|
|
|
|
124 -229.3913073893 0.242E-03 0.6399956242 0.0193461195 504.2807
|
|
|
|
|
125 -229.3912899691 0.240E-03 0.6398271562 0.0193444619 508.7660
|
|
|
|
|
129 -229.3913427759 0.240E-03 0.6402288090 0.0193506811 522.5594
|
|
|
|
|
133 -229.3913089239 0.240E-03 0.6400010406 0.0193460045 527.0235
|
|
|
|
|
138 -229.3912987514 0.236E-03 0.6400166590 0.0193421575 534.5914
|
|
|
|
|
140 -229.3913994777 0.244E-03 0.6406799117 0.0193578692 536.8604
|
|
|
|
|
142 -229.3913941936 0.241E-03 0.6406126822 0.0193575018 546.6823
|
|
|
|
|
145 -229.3913937587 0.238E-03 0.6403534922 0.0193641948 549.4041
|
|
|
|
|
149 -229.3914192321 0.233E-03 0.6405231226 0.0193690004 556.4234
|
|
|
|
|
151 -229.3914080209 0.230E-03 0.6404605721 0.0193668084 559.8887
|
|
|
|
|
152 -229.3914154304 0.229E-03 0.6405093678 0.0193679345 567.9670
|
|
|
|
|
154 -229.3914625022 0.229E-03 0.6409202155 0.0193727207 574.1873
|
|
|
|
|
156 -229.3914659064 0.226E-03 0.6409597577 0.0193730214 576.7393
|
|
|
|
|
157 -229.3914589641 0.225E-03 0.6409092585 0.0193720600 585.5795
|
|
|
|
|
163 -229.3915737303 0.226E-03 0.6416195506 0.0193905080 588.8893
|
|
|
|
|
168 -229.3916047495 0.221E-03 0.6416733108 0.0193992385 605.0333
|
|
|
|
|
174 -229.3916196884 0.215E-03 0.6418781332 0.0193986453 618.0484
|
|
|
|
|
175 -229.3915936297 0.210E-03 0.6416755125 0.0193951669 620.6833
|
|
|
|
|
177 -229.3915476325 0.212E-03 0.6413533610 0.0193881255 626.6529
|
|
|
|
|
182 -229.3915556569 0.208E-03 0.6414371410 0.0193887742 638.0081
|
|
|
|
|
193 -229.3915137038 0.194E-03 0.6411401474 0.0193829709 640.1828
|
|
|
|
|
195 -229.3914950187 0.193E-03 0.6410108414 0.0193800063 656.2766
|
|
|
|
|
197 -229.3915162945 0.190E-03 0.6412097497 0.0193818932 658.4854
|
|
|
|
|
202 -229.3915181436 0.186E-03 0.6411730515 0.0193835056 664.9848
|
|
|
|
|
207 -229.3915481517 0.183E-03 0.6413201439 0.0193895214 673.9168
|
|
|
|
|
213 -229.3915422093 0.175E-03 0.6411820819 0.0193913316 679.2930
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.279446 GB ] [ VIRT MEM : 38.232441 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2026.616263 s ] [ CPU TIME: 107670.393557 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 655348
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.279446 GB ] [ VIRT MEM : 38.232441 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2026.618028 s ] [ CPU TIME: 107670.395259 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 655348
|
|
|
|
|
* 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 0.8572155431670223
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 655360
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.28292498
|
|
|
|
|
# PT2 -0.10860454 0.00017486
|
|
|
|
|
# rPT2 -0.10653879 0.00017154
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.39152951 0.00017486
|
|
|
|
|
# E+rPT2 -229.38946377 0.00017154
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 655360
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 5.940843657803414E-003
|
|
|
|
|
E = -229.282924976529
|
|
|
|
|
Variance = 0.641087258599650
|
|
|
|
|
PT norm = 0.139246447181691
|
|
|
|
|
PT2 = -0.108604535110273
|
|
|
|
|
rPT2 = -0.106538793392834
|
|
|
|
|
E+PT2 = -229.391529511639 +/- 1.748618700902367E-004
|
|
|
|
|
E+rPT2 = -229.389463769921 +/- 1.715358629445121E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.078634404803
|
|
|
|
|
Vee = 238.634228206211
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 229.053251383112
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1110 -229.41168540
|
|
|
|
|
-0.1200 -229.41279362
|
|
|
|
|
-0.1383 -229.41185517
|
|
|
|
|
-0.1695 -229.41149430
|
|
|
|
|
-0.2126 -229.41084744
|
|
|
|
|
-0.2630 -229.40967057
|
|
|
|
|
-0.3163 -229.40843434
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 156755
|
|
|
|
|
* Number of unique alpha determinants 154127
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.074059 GB ] [ VIRT MEM : 38.044540 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2062.374396 s ] [ CPU TIME: 109494.809011 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) 2.201484426856041
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -229.2829249767 0.005941 0.589E-03
|
|
|
|
|
2 -229.2856099077 0.006384 0.467E-04
|
|
|
|
|
3 -229.2856872748 0.006577 0.992E-05
|
|
|
|
|
4 -229.2857026685 0.006731 0.177E-05
|
|
|
|
|
5 -229.2857069720 0.006904 0.389E-06
|
|
|
|
|
6 -229.2857079455 0.007005 0.662E-07
|
|
|
|
|
7 -229.2857081266 0.007046 0.117E-07
|
|
|
|
|
8 -229.2857081621 0.007060 0.235E-08
|
|
|
|
|
9 -229.2857081688 0.007064 0.453E-09
|
|
|
|
|
10 -229.2857081700 0.007064 0.710E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.139416 GB ] [ VIRT MEM : 39.345245 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2363.171402 s ] [ CPU TIME: 126084.646726 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.909042 GB ] [ VIRT MEM : 37.878925 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2363.330301 s ] [ CPU TIME: 126090.731783 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.2857081700217
|
|
|
|
|
* S^2 of state 1 0.7063905188937061E-02
|
|
|
|
|
* Saved determinants 1310720
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.688053 GB ] [ VIRT MEM : 37.656281 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2378.146381 s ] [ CPU TIME: 126303.405166 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1310482
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.688053 GB ] [ VIRT MEM : 37.656281 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2378.149690 s ] [ CPU TIME: 126303.639922 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1310482
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 132
|
|
|
|
|
* PT2 Energy denominator -229.2857081700217
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.917515 GB ] [ VIRT MEM : 37.857487 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2380.979774 s ] [ CPU TIME: 126375.209552 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1310482
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.917515 GB ] [ VIRT MEM : 37.857487 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 2380.982831 s ] [ CPU TIME: 126375.212547 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1310482
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 132
|
|
|
|
|
* Number of tasks 1525898
|
|
|
|
|
* Number of fragmented tasks 15419
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 14.20485048048198
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3935723334 0.230E-02 0.6435247540 0.0190587111 193.7024
|
|
|
|
|
4 -229.3919613206 0.233E-02 0.6303065486 0.0188973192 232.8929
|
|
|
|
|
6 -229.3906174619 0.165E-02 0.6212395978 0.0186698942 243.4271
|
|
|
|
|
7 -229.3900188028 0.149E-02 0.6185922248 0.0185414362 284.4262
|
|
|
|
|
8 -229.3906047576 0.142E-02 0.6219967533 0.0186486842 289.8973
|
|
|
|
|
12 -229.3899041100 0.126E-02 0.6171358826 0.0185525521 319.9964
|
|
|
|
|
14 -229.3906296713 0.120E-02 0.6226536569 0.0186363833 333.4972
|
|
|
|
|
18 -229.3909078163 0.113E-02 0.6245980141 0.0186768548 349.6783
|
|
|
|
|
19 -229.3910196709 0.108E-02 0.6249483033 0.0187026773 392.6338
|
|
|
|
|
21 -229.3911758759 0.993E-03 0.6256053553 0.0187354074 398.6902
|
|
|
|
|
23 -229.3913626106 0.927E-03 0.6271320277 0.0187586159 417.2210
|
|
|
|
|
25 -229.3914484632 0.856E-03 0.6278982257 0.0187633104 418.9279
|
|
|
|
|
27 -229.3916362155 0.803E-03 0.6297196518 0.0187787311 426.0639
|
|
|
|
|
29 -229.3917617273 0.752E-03 0.6303455447 0.0188011811 462.6702
|
|
|
|
|
30 -229.3917774078 0.726E-03 0.6306910568 0.0187991012 470.6307
|
|
|
|
|
31 -229.3917839247 0.709E-03 0.6310576089 0.0187902233 480.0923
|
|
|
|
|
32 -229.3919135689 0.698E-03 0.6319233851 0.0188097151 507.5914
|
|
|
|
|
35 -229.3919308419 0.629E-03 0.6318094839 0.0188188765 545.1314
|
|
|
|
|
41 -229.3920831286 0.557E-03 0.6318559381 0.0188684364 550.1922
|
|
|
|
|
42 -229.3921116120 0.545E-03 0.6319839923 0.0188761017 557.0212
|
|
|
|
|
43 -229.3920716544 0.533E-03 0.6319226042 0.0188658523 586.9955
|
|
|
|
|
45 -229.3921183124 0.510E-03 0.6320887762 0.0188762265 591.1436
|
|
|
|
|
47 -229.3920522343 0.487E-03 0.6323087708 0.0188489310 594.6252
|
|
|
|
|
48 -229.3920886821 0.478E-03 0.6326979509 0.0188518883 601.4181
|
|
|
|
|
50 -229.3921135048 0.465E-03 0.6327905670 0.0188574737 626.2135
|
|
|
|
|
52 -229.3921800649 0.452E-03 0.6330019539 0.0188747221 644.1252
|
|
|
|
|
54 -229.3921072562 0.439E-03 0.6325847730 0.0188606938 654.6882
|
|
|
|
|
55 -229.3920635140 0.433E-03 0.6322628910 0.0188535787 663.4211
|
|
|
|
|
60 -229.3918621196 0.420E-03 0.6309804156 0.0188189729 676.0811
|
|
|
|
|
62 -229.3920484889 0.421E-03 0.6320717377 0.0188519319 693.2702
|
|
|
|
|
69 -229.3919892697 0.386E-03 0.6319296409 0.0188345257 694.7362
|
|
|
|
|
70 -229.3920084607 0.381E-03 0.6320043919 0.0188383862 696.2346
|
|
|
|
|
71 -229.3920676151 0.380E-03 0.6323736552 0.0188481722 708.9532
|
|
|
|
|
74 -229.3920037904 0.367E-03 0.6318856674 0.0188399377 758.2574
|
|
|
|
|
77 -229.3919619888 0.350E-03 0.6313474083 0.0188411532 761.8301
|
|
|
|
|
80 -229.3919230353 0.347E-03 0.6310408065 0.0188367633 768.3722
|
|
|
|
|
84 -229.3918801449 0.336E-03 0.6305115234 0.0188351684 771.0516
|
|
|
|
|
85 -229.3917349246 0.331E-03 0.6293766874 0.0188167284 785.3841
|
|
|
|
|
87 -229.3917603560 0.324E-03 0.6295899363 0.0188193460 797.6931
|
|
|
|
|
89 -229.3917168552 0.319E-03 0.6292920457 0.0188130767 806.9891
|
|
|
|
|
91 -229.3917562952 0.313E-03 0.6296095268 0.0188181364 821.4623
|
|
|
|
|
92 -229.3918343243 0.308E-03 0.6303224822 0.0188255002 836.6806
|
|
|
|
|
104 -229.3917386622 0.284E-03 0.6297502770 0.0188086638 855.9181
|
|
|
|
|
107 -229.3917955408 0.275E-03 0.6300671112 0.0188198416 871.8737
|
|
|
|
|
114 -229.3917621332 0.272E-03 0.6297416530 0.0188176007 889.3101
|
|
|
|
|
117 -229.3917395657 0.265E-03 0.6295298200 0.0188153180 893.0373
|
|
|
|
|
118 -229.3917575109 0.263E-03 0.6297288586 0.0188156726 896.6227
|
|
|
|
|
120 -229.3917976721 0.260E-03 0.6300202311 0.0188211904 898.6709
|
|
|
|
|
122 -229.3918141476 0.258E-03 0.6300664932 0.0188251292 904.2342
|
|
|
|
|
125 -229.3917580713 0.255E-03 0.6296994051 0.0188162786 916.3733
|
|
|
|
|
126 -229.3917993802 0.256E-03 0.6299502290 0.0188230703 924.1717
|
|
|
|
|
127 -229.3918414531 0.258E-03 0.6303517372 0.0188269975 930.4492
|
|
|
|
|
128 -229.3918854612 0.254E-03 0.6306212557 0.0188349746 939.2392
|
|
|
|
|
132 -229.3918586009 0.254E-03 0.6304837295 0.0188301336 947.0178
|
|
|
|
|
134 -229.3918535598 0.251E-03 0.6305436229 0.0188269413 953.9262
|
|
|
|
|
135 -229.3918678368 0.249E-03 0.6307219775 0.0188274974 967.8411
|
|
|
|
|
138 -229.3918878569 0.245E-03 0.6308253131 0.0188316161 970.5031
|
|
|
|
|
139 -229.3918920740 0.243E-03 0.6308486969 0.0188323868 978.1522
|
|
|
|
|
140 -229.3918971574 0.242E-03 0.6309113292 0.0188324719 979.6882
|
|
|
|
|
142 -229.3918421560 0.242E-03 0.6305470092 0.0188239444 988.9522
|
|
|
|
|
145 -229.3917821034 0.241E-03 0.6300754713 0.0188165042 992.1791
|
|
|
|
|
146 -229.3917845749 0.240E-03 0.6300539154 0.0188177772 1000.8251
|
|
|
|
|
149 -229.3917127695 0.236E-03 0.6296356261 0.0188055383 1010.7571
|
|
|
|
|
150 -229.3917525472 0.237E-03 0.6299234491 0.0188113161 1011.7752
|
|
|
|
|
152 -229.3917275396 0.236E-03 0.6297429738 0.0188074153 1018.5443
|
|
|
|
|
153 -229.3916956459 0.237E-03 0.6295394072 0.0188021475 1019.9932
|
|
|
|
|
154 -229.3917019270 0.235E-03 0.6295831929 0.0188030571 1022.6273
|
|
|
|
|
155 -229.3916995837 0.234E-03 0.6295866362 0.0188024501 1032.7198
|
|
|
|
|
157 -229.3916948718 0.231E-03 0.6294876622 0.0188030181 1052.3182
|
|
|
|
|
158 -229.3916771959 0.230E-03 0.6294025520 0.0187989815 1058.3263
|
|
|
|
|
159 -229.3916809409 0.228E-03 0.6294026822 0.0188005254 1061.7722
|
|
|
|
|
160 -229.3916969558 0.228E-03 0.6294975789 0.0188033019 1070.8992
|
|
|
|
|
161 -229.3917054206 0.226E-03 0.6295721356 0.0188042895 1073.6472
|
|
|
|
|
167 -229.3916769966 0.221E-03 0.6294974430 0.0187969230 1075.9331
|
|
|
|
|
168 -229.3916401736 0.223E-03 0.6292397726 0.0187914109 1080.3461
|
|
|
|
|
171 -229.3916940113 0.219E-03 0.6295774534 0.0187998452 1090.4462
|
|
|
|
|
172 -229.3917094041 0.218E-03 0.6296779733 0.0188023485 1112.0412
|
|
|
|
|
175 -229.3917094613 0.216E-03 0.6296842571 0.0188020547 1118.5623
|
|
|
|
|
176 -229.3917046127 0.215E-03 0.6296355915 0.0188016120 1129.5892
|
|
|
|
|
177 -229.3917234617 0.214E-03 0.6297643052 0.0188043004 1144.7699
|
|
|
|
|
186 -229.3916608278 0.203E-03 0.6293048414 0.0187962964 1152.4002
|
|
|
|
|
187 -229.3916445549 0.203E-03 0.6291972240 0.0187938910 1157.7952
|
|
|
|
|
192 -229.3916172780 0.196E-03 0.6291093672 0.0187876689 1160.0415
|
|
|
|
|
193 -229.3916028376 0.196E-03 0.6289987660 0.0187856761 1166.7050
|
|
|
|
|
195 -229.3915871970 0.194E-03 0.6288625912 0.0187840261 1180.8454
|
|
|
|
|
197 -229.3915999789 0.192E-03 0.6289517902 0.0187859271 1190.1290
|
|
|
|
|
198 -229.3916043794 0.192E-03 0.6289443121 0.0187874975 1194.6623
|
|
|
|
|
203 -229.3915830204 0.188E-03 0.6287611569 0.0187850919 1197.3508
|
|
|
|
|
207 -229.3916143115 0.187E-03 0.6289937319 0.0187896608 1208.9050
|
|
|
|
|
213 -229.3916803136 0.180E-03 0.6293838141 0.0188019489 1211.4634
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.739452 GB ] [ VIRT MEM : 38.503658 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3605.296098 s ] [ CPU TIME: 213059.668123 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1310482
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.739452 GB ] [ VIRT MEM : 38.503658 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3605.299299 s ] [ CPU TIME: 213059.671257 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1310482
|
|
|
|
|
* 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 0.8606464584004129
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 1310720
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.28570817
|
|
|
|
|
# PT2 -0.10597060 0.00017958
|
|
|
|
|
# rPT2 -0.10401495 0.00017626
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.39167877 0.00017958
|
|
|
|
|
# E+rPT2 -229.38972312 0.00017626
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 1310720
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 7.063905188937061E-003
|
|
|
|
|
E = -229.285708170022
|
|
|
|
|
Variance = 0.629375308479931
|
|
|
|
|
PT norm = 0.137118995090752
|
|
|
|
|
PT2 = -0.105970603275484
|
|
|
|
|
rPT2 = -0.104014953763789
|
|
|
|
|
E+PT2 = -229.391678773297 +/- 1.795756220137074E-004
|
|
|
|
|
E+rPT2 = -229.389723123786 +/- 1.762616182556038E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.081777984059
|
|
|
|
|
Vee = 238.628093151352
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 229.059746823734
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1065 -229.40041187
|
|
|
|
|
-0.1110 -229.40794982
|
|
|
|
|
-0.1200 -229.41123477
|
|
|
|
|
-0.1383 -229.41135690
|
|
|
|
|
-0.1695 -229.41128383
|
|
|
|
|
-0.2126 -229.41077767
|
|
|
|
|
-0.2630 -229.40972846
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 303195
|
|
|
|
|
* Number of unique alpha determinants 301845
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.605598 GB ] [ VIRT MEM : 38.553909 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3675.099931 s ] [ CPU TIME: 217207.786292 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) 4.372372165322304
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -229.2857081715 0.007064 0.276E-03
|
|
|
|
|
2 -229.2870441913 0.007425 0.118E-04
|
|
|
|
|
3 -229.2870721812 0.007436 0.288E-05
|
|
|
|
|
4 -229.2870754798 0.007441 0.228E-06
|
|
|
|
|
5 -229.2870760362 0.007443 0.298E-07
|
|
|
|
|
6 -229.2870761221 0.007443 0.445E-08
|
|
|
|
|
7 -229.2870761368 0.007445 0.970E-09
|
|
|
|
|
8 -229.2870761392 0.007445 0.116E-09
|
|
|
|
|
9 -229.2870761396 0.007445 0.177E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 18.137146 GB ] [ VIRT MEM : 41.665665 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 4230.720288 s ] [ CPU TIME: 252187.866753 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.793610 GB ] [ VIRT MEM : 38.734501 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 4230.986732 s ] [ CPU TIME: 252194.475603 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.2870761396273
|
|
|
|
|
* S^2 of state 1 0.7445251479775291E-02
|
|
|
|
|
* Saved determinants 2621440
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.340816 GB ] [ VIRT MEM : 38.286087 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 4260.139339 s ] [ CPU TIME: 252565.165971 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2620458
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.340816 GB ] [ VIRT MEM : 38.286087 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 4260.145695 s ] [ CPU TIME: 252565.622633 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2620458
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 263
|
|
|
|
|
* PT2 Energy denominator -229.2870761396273
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.747494 GB ] [ VIRT MEM : 38.636997 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 4264.293808 s ] [ CPU TIME: 252673.596323 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2620458
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.747494 GB ] [ VIRT MEM : 38.636997 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 4264.299830 s ] [ CPU TIME: 252673.602269 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2620458
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 263
|
|
|
|
|
* Number of tasks 2978502
|
|
|
|
|
* Number of fragmented tasks 15521
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 18.30062699936330
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3915185919 0.163E-02 0.6241834975 0.0183990581 278.9524
|
|
|
|
|
4 -229.3905043925 0.161E-02 0.6158505581 0.0182905449 408.6215
|
|
|
|
|
6 -229.3901628222 0.106E-02 0.6135970508 0.0182283724 462.7681
|
|
|
|
|
7 -229.3903045787 0.904E-03 0.6146047294 0.0182491861 510.1364
|
|
|
|
|
8 -229.3902962350 0.840E-03 0.6150595833 0.0182444267 543.1841
|
|
|
|
|
9 -229.3904262164 0.773E-03 0.6153434442 0.0182798757 597.9596
|
|
|
|
|
12 -229.3906921524 0.679E-03 0.6162006280 0.0183518025 631.6562
|
|
|
|
|
14 -229.3909021326 0.596E-03 0.6182300675 0.0183661038 654.2433
|
|
|
|
|
15 -229.3912841160 0.677E-03 0.6209861438 0.0184170730 676.2304
|
|
|
|
|
17 -229.3912449475 0.632E-03 0.6199720838 0.0184360232 704.4388
|
|
|
|
|
18 -229.3912884240 0.597E-03 0.6207082314 0.0184322452 726.9421
|
|
|
|
|
19 -229.3911855762 0.571E-03 0.6201145751 0.0184159256 783.8803
|
|
|
|
|
20 -229.3915592387 0.661E-03 0.6229708327 0.0184635942 794.5874
|
|
|
|
|
21 -229.3916504981 0.635E-03 0.6235860635 0.0184792582 801.7715
|
|
|
|
|
22 -229.3916060878 0.636E-03 0.6229544932 0.0184800129 804.1216
|
|
|
|
|
23 -229.3916522636 0.609E-03 0.6235428263 0.0184820508 838.0751
|
|
|
|
|
24 -229.3916381731 0.583E-03 0.6232940035 0.0184841900 849.0631
|
|
|
|
|
25 -229.3916736542 0.568E-03 0.6232364497 0.0184956731 898.8262
|
|
|
|
|
27 -229.3921442435 0.621E-03 0.6265092372 0.0185692005 914.9841
|
|
|
|
|
28 -229.3920905307 0.601E-03 0.6260884710 0.0185618359 941.3112
|
|
|
|
|
29 -229.3919683903 0.593E-03 0.6249648196 0.0185485193 992.6821
|
|
|
|
|
30 -229.3918916210 0.578E-03 0.6245970978 0.0185309948 1030.7632
|
|
|
|
|
33 -229.3917210098 0.555E-03 0.6235246338 0.0185039737 1034.1201
|
|
|
|
|
34 -229.3918192697 0.528E-03 0.6240560369 0.0185224352 1079.4803
|
|
|
|
|
39 -229.3918115595 0.456E-03 0.6232595449 0.0185380285 1099.2922
|
|
|
|
|
40 -229.3918299744 0.450E-03 0.6231837775 0.0185457106 1140.2691
|
|
|
|
|
41 -229.3917197262 0.452E-03 0.6223036091 0.0185333632 1149.0454
|
|
|
|
|
42 -229.3918494515 0.460E-03 0.6232604209 0.0185526178 1176.1312
|
|
|
|
|
43 -229.3917683553 0.457E-03 0.6225747426 0.0185444323 1206.7741
|
|
|
|
|
45 -229.3917937650 0.432E-03 0.6225734072 0.0185517254 1241.1991
|
|
|
|
|
47 -229.3917350470 0.422E-03 0.6224116020 0.0185386754 1258.3601
|
|
|
|
|
48 -229.3917100443 0.414E-03 0.6223209991 0.0185325934 1264.5991
|
|
|
|
|
50 -229.3915950006 0.405E-03 0.6215280810 0.0185166019 1281.0661
|
|
|
|
|
51 -229.3915401664 0.401E-03 0.6212129940 0.0185068820 1309.5401
|
|
|
|
|
52 -229.3914725889 0.399E-03 0.6208069794 0.0184958247 1353.7126
|
|
|
|
|
61 -229.3914711131 0.376E-03 0.6207708728 0.0184934417 1417.6395
|
|
|
|
|
65 -229.3914666815 0.367E-03 0.6205913141 0.0184980954 1433.1264
|
|
|
|
|
67 -229.3914898970 0.356E-03 0.6206065892 0.0185046536 1468.3055
|
|
|
|
|
71 -229.3914993109 0.346E-03 0.6205746147 0.0185096819 1478.7465
|
|
|
|
|
75 -229.3915036878 0.341E-03 0.6205737343 0.0185109678 1487.6933
|
|
|
|
|
76 -229.3914077786 0.340E-03 0.6199869825 0.0184951284 1550.7131
|
|
|
|
|
77 -229.3913960619 0.336E-03 0.6198909540 0.0184938875 1584.4502
|
|
|
|
|
82 -229.3913158786 0.324E-03 0.6192663621 0.0184823207 1624.6712
|
|
|
|
|
84 -229.3913571313 0.319E-03 0.6194056345 0.0184922815 1632.4335
|
|
|
|
|
86 -229.3914167451 0.316E-03 0.6197861039 0.0185023458 1638.8725
|
|
|
|
|
91 -229.3914516898 0.310E-03 0.6201804615 0.0185038880 1693.9440
|
|
|
|
|
92 -229.3914757535 0.308E-03 0.6202299646 0.0185103436 1717.6882
|
|
|
|
|
104 -229.3914353823 0.280E-03 0.6197872831 0.0185089697 1737.0284
|
|
|
|
|
107 -229.3914778473 0.280E-03 0.6200493159 0.0185156986 1763.3842
|
|
|
|
|
108 -229.3914410016 0.283E-03 0.6199026857 0.0185069141 1766.6202
|
|
|
|
|
111 -229.3914297956 0.276E-03 0.6198391698 0.0185048043 1768.4902
|
|
|
|
|
113 -229.3914429777 0.272E-03 0.6199231740 0.0185069808 1809.7061
|
|
|
|
|
114 -229.3914730451 0.271E-03 0.6200882224 0.0185122656 1811.3966
|
|
|
|
|
118 -229.3914335380 0.263E-03 0.6199162309 0.0185037167 1821.1072
|
|
|
|
|
120 -229.3914059443 0.256E-03 0.6198795303 0.0184945723 1845.2913
|
|
|
|
|
121 -229.3913761591 0.255E-03 0.6196489907 0.0184904113 1851.2177
|
|
|
|
|
122 -229.3913817297 0.253E-03 0.6197555308 0.0184897881 1868.7332
|
|
|
|
|
123 -229.3913900076 0.251E-03 0.6198361253 0.0184901989 1871.2942
|
|
|
|
|
124 -229.3913902727 0.249E-03 0.6198884261 0.0184896613 1878.8026
|
|
|
|
|
126 -229.3914360024 0.248E-03 0.6201315983 0.0184982883 1898.3291
|
|
|
|
|
128 -229.3914164477 0.244E-03 0.6199490058 0.0184970011 1913.8174
|
|
|
|
|
129 -229.3914209001 0.242E-03 0.6199917933 0.0184982076 1921.9551
|
|
|
|
|
131 -229.3913957118 0.241E-03 0.6198080167 0.0184946586 1947.8361
|
|
|
|
|
136 -229.3914745094 0.237E-03 0.6203465737 0.0185073724 1959.5665
|
|
|
|
|
138 -229.3915121366 0.235E-03 0.6205343490 0.0185145877 1992.5661
|
|
|
|
|
143 -229.3916273158 0.235E-03 0.6214150322 0.0185292773 2016.6705
|
|
|
|
|
145 -229.3916580196 0.233E-03 0.6215298123 0.0185358707 2041.8765
|
|
|
|
|
148 -229.3916478018 0.229E-03 0.6214457479 0.0185350465 2070.6937
|
|
|
|
|
152 -229.3916571214 0.224E-03 0.6214360430 0.0185386017 2091.1264
|
|
|
|
|
153 -229.3916659203 0.223E-03 0.6214890077 0.0185401635 2099.9564
|
|
|
|
|
154 -229.3916668897 0.221E-03 0.6215047251 0.0185401293 2119.3878
|
|
|
|
|
157 -229.3916820081 0.218E-03 0.6216872741 0.0185403794 2141.7702
|
|
|
|
|
158 -229.3916787381 0.216E-03 0.6216252391 0.0185406306 2165.7734
|
|
|
|
|
160 -229.3917211337 0.212E-03 0.6220227827 0.0185444693 2179.2229
|
|
|
|
|
163 -229.3917250201 0.208E-03 0.6220123835 0.0185457076 2183.5725
|
|
|
|
|
164 -229.3917507252 0.208E-03 0.6222085702 0.0185492487 2193.1882
|
|
|
|
|
167 -229.3917815495 0.206E-03 0.6223822684 0.0185548460 2211.1732
|
|
|
|
|
169 -229.3917665658 0.204E-03 0.6224093337 0.0185498300 2216.4302
|
|
|
|
|
170 -229.3918285311 0.205E-03 0.6228979600 0.0185578988 2233.3404
|
|
|
|
|
173 -229.3918108969 0.203E-03 0.6227430628 0.0185557877 2241.6159
|
|
|
|
|
174 -229.3918157038 0.202E-03 0.6228051386 0.0185560748 2245.1942
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.492111 GB ] [ VIRT MEM : 38.893970 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 6527.521456 s ] [ CPU TIME: 410005.436601 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2620458
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.492111 GB ] [ VIRT MEM : 38.893970 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 6527.527368 s ] [ CPU TIME: 410005.442466 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2620458
|
|
|
|
|
* 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 0.8622661295869234
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 2621440
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.28707614
|
|
|
|
|
# PT2 -0.10473956 0.00020214
|
|
|
|
|
# rPT2 -0.10283142 0.00019846
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.39181570 0.00020214
|
|
|
|
|
# E+rPT2 -229.38990756 0.00019846
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 2621440
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 7.445251479775291E-003
|
|
|
|
|
E = -229.287076139627
|
|
|
|
|
Variance = 0.622805138574543
|
|
|
|
|
PT norm = 0.136220684271894
|
|
|
|
|
PT2 = -0.104739564173001
|
|
|
|
|
rPT2 = -0.102831416710318
|
|
|
|
|
E+PT2 = -229.391815703800 +/- 2.021436075223832E-004
|
|
|
|
|
E+rPT2 = -229.389907556338 +/- 1.984609512612362E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.081601431828
|
|
|
|
|
Vee = 238.624108256131
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 229.062187197118
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1040 -229.40593195
|
|
|
|
|
-0.1065 -229.40192434
|
|
|
|
|
-0.1110 -229.40710440
|
|
|
|
|
-0.1200 -229.41048961
|
|
|
|
|
-0.1383 -229.41103079
|
|
|
|
|
-0.1695 -229.41112121
|
|
|
|
|
-0.2126 -229.41070863
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 543641
|
|
|
|
|
* Number of unique alpha determinants 553712
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.265892 GB ] [ VIRT MEM : 39.061424 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 6701.427359 s ] [ CPU TIME: 421456.109774 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) 8.589000765234232
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -229.2870761400 0.007445 0.294E-03
|
|
|
|
|
2 -229.2885307112 0.007861 0.128E-04
|
|
|
|
|
3 -229.2885616301 0.007912 0.323E-05
|
|
|
|
|
4 -229.2885653416 0.007937 0.286E-06
|
|
|
|
|
5 -229.2885660389 0.007958 0.538E-07
|
|
|
|
|
6 -229.2885661984 0.007979 0.126E-07
|
|
|
|
|
7 -229.2885662383 0.007990 0.307E-08
|
|
|
|
|
8 -229.2885662458 0.007993 0.510E-09
|
|
|
|
|
9 -229.2885662473 0.007994 0.110E-09
|
|
|
|
|
10 -229.2885662476 0.007994 0.252E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 21.771740 GB ] [ VIRT MEM : 45.506390 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 8352.480372 s ] [ CPU TIME: 532225.302027 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.693615 GB ] [ VIRT MEM : 39.488796 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 8352.996299 s ] [ CPU TIME: 532232.167446 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.2885662476491
|
|
|
|
|
* S^2 of state 1 0.7994453501608696E-02
|
|
|
|
|
* Saved determinants 5242880
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.207420 GB ] [ VIRT MEM : 38.520786 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 8412.910038 s ] [ CPU TIME: 532928.147618 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5240074
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.207420 GB ] [ VIRT MEM : 38.520786 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 8412.922184 s ] [ CPU TIME: 532929.020243 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5240074
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 525
|
|
|
|
|
* PT2 Energy denominator -229.2885662476491
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.960522 GB ] [ VIRT MEM : 39.158798 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 8418.653222 s ] [ CPU TIME: 533109.470510 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5240074
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.960522 GB ] [ VIRT MEM : 39.158798 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 8418.664797 s ] [ CPU TIME: 533109.482005 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5240074
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 525
|
|
|
|
|
* Number of tasks 5825191
|
|
|
|
|
* Number of fragmented tasks 15647
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 18.57652152322233
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3916836173 0.352E-02 0.6199612831 0.0180687487 653.6701
|
|
|
|
|
4 -229.3923813587 0.258E-02 0.6213123336 0.0182698245 757.7839
|
|
|
|
|
5 -229.3929830035 0.209E-02 0.6235121242 0.0184076607 937.7287
|
|
|
|
|
6 -229.3932817936 0.169E-02 0.6254050635 0.0184582649 959.5554
|
|
|
|
|
7 -229.3929465938 0.145E-02 0.6228704205 0.0184082170 1059.4443
|
|
|
|
|
8 -229.3927600804 0.129E-02 0.6221808804 0.0183731383 1138.9101
|
|
|
|
|
9 -229.3923352592 0.122E-02 0.6185896223 0.0183258944 1279.6051
|
|
|
|
|
12 -229.3922538466 0.988E-03 0.6174716279 0.0183310331 1364.7485
|
|
|
|
|
13 -229.3922586875 0.907E-03 0.6185720800 0.0183081863 1386.1516
|
|
|
|
|
14 -229.3922185647 0.839E-03 0.6185432938 0.0182951295 1535.9362
|
|
|
|
|
15 -229.3926745888 0.908E-03 0.6215269703 0.0183695435 1539.0031
|
|
|
|
|
16 -229.3927481462 0.841E-03 0.6210535574 0.0184090481 1582.0631
|
|
|
|
|
18 -229.3925608244 0.758E-03 0.6200388227 0.0183698198 1666.7646
|
|
|
|
|
19 -229.3925820773 0.712E-03 0.6203202253 0.0183683943 1738.2022
|
|
|
|
|
20 -229.3924825001 0.683E-03 0.6195722309 0.0183565712 1780.3812
|
|
|
|
|
21 -229.3923372702 0.665E-03 0.6188914260 0.0183242478 1805.2020
|
|
|
|
|
22 -229.3923182608 0.653E-03 0.6192056705 0.0183089627 1866.8087
|
|
|
|
|
24 -229.3924126016 0.618E-03 0.6199391493 0.0183225047 1915.4971
|
|
|
|
|
25 -229.3923810542 0.591E-03 0.6197705343 0.0183156914 1946.7922
|
|
|
|
|
26 -229.3923510304 0.568E-03 0.6196136922 0.0183101907 1953.9823
|
|
|
|
|
27 -229.3924547358 0.556E-03 0.6204955996 0.0183210392 2065.8374
|
|
|
|
|
28 -229.3923356521 0.549E-03 0.6193538453 0.0183119385 2150.0551
|
|
|
|
|
29 -229.3925070990 0.557E-03 0.6203428879 0.0183409216 2202.2979
|
|
|
|
|
30 -229.3923287175 0.568E-03 0.6192944698 0.0183096242 2264.6600
|
|
|
|
|
32 -229.3920894079 0.543E-03 0.6176026541 0.0182759021 2317.0131
|
|
|
|
|
33 -229.3920297784 0.530E-03 0.6171738302 0.0182687084 2335.2094
|
|
|
|
|
34 -229.3920429933 0.501E-03 0.6173560472 0.0182683860 2432.7993
|
|
|
|
|
35 -229.3921206154 0.493E-03 0.6178150123 0.0182810534 2489.1523
|
|
|
|
|
36 -229.3920086155 0.492E-03 0.6168445043 0.0182703913 2505.0791
|
|
|
|
|
38 -229.3919922332 0.477E-03 0.6162406604 0.0182790445 2536.8141
|
|
|
|
|
39 -229.3920078776 0.465E-03 0.6165158391 0.0182772355 2569.0249
|
|
|
|
|
41 -229.3920600497 0.469E-03 0.6167514981 0.0182874610 2677.9735
|
|
|
|
|
42 -229.3920423045 0.458E-03 0.6166631282 0.0182843633 2691.2645
|
|
|
|
|
43 -229.3920037101 0.449E-03 0.6164577755 0.0182782909 2751.6012
|
|
|
|
|
44 -229.3920285347 0.434E-03 0.6163948026 0.0182883882 2804.1070
|
|
|
|
|
47 -229.3918844879 0.413E-03 0.6157092930 0.0182598770 2888.3948
|
|
|
|
|
48 -229.3918304071 0.408E-03 0.6154932267 0.0182478798 2907.6455
|
|
|
|
|
50 -229.3917865742 0.398E-03 0.6150895764 0.0182420376 2948.3186
|
|
|
|
|
51 -229.3917756529 0.390E-03 0.6148673160 0.0182443519 2978.8204
|
|
|
|
|
52 -229.3918098147 0.384E-03 0.6150914416 0.0182503391 3013.5326
|
|
|
|
|
54 -229.3917464242 0.377E-03 0.6146530323 0.0182404725 3020.1428
|
|
|
|
|
55 -229.3917808972 0.376E-03 0.6147917004 0.0182484677 3022.4239
|
|
|
|
|
56 -229.3917630832 0.369E-03 0.6146672258 0.0182452651 3037.2570
|
|
|
|
|
58 -229.3917521107 0.359E-03 0.6145546959 0.0182453363 3117.0682
|
|
|
|
|
61 -229.3916348051 0.349E-03 0.6137783085 0.0182258740 3190.8501
|
|
|
|
|
63 -229.3916900778 0.335E-03 0.6140590875 0.0182387138 3225.2934
|
|
|
|
|
65 -229.3917228783 0.341E-03 0.6142738787 0.0182446643 3230.6100
|
|
|
|
|
67 -229.3918068683 0.337E-03 0.6146571215 0.0182618768 3246.8889
|
|
|
|
|
68 -229.3918399876 0.333E-03 0.6148676925 0.0182666122 3323.1870
|
|
|
|
|
71 -229.3917059960 0.321E-03 0.6138877104 0.0182502491 3330.6556
|
|
|
|
|
73 -229.3917296246 0.315E-03 0.6141369230 0.0182517979 3341.3178
|
|
|
|
|
74 -229.3917335181 0.310E-03 0.6140966342 0.0182540524 3440.6131
|
|
|
|
|
77 -229.3916626721 0.303E-03 0.6138104790 0.0182390526 3494.5453
|
|
|
|
|
80 -229.3917127317 0.299E-03 0.6141043232 0.0182484941 3534.1768
|
|
|
|
|
81 -229.3916873105 0.297E-03 0.6139865228 0.0182434184 3578.6483
|
|
|
|
|
84 -229.3917792242 0.292E-03 0.6147520807 0.0182534070 3613.8835
|
|
|
|
|
86 -229.3917137333 0.287E-03 0.6143905786 0.0182412041 3616.9533
|
|
|
|
|
87 -229.3917548398 0.287E-03 0.6146561572 0.0182474735 3648.8739
|
|
|
|
|
89 -229.3917042833 0.285E-03 0.6141927407 0.0182420863 3700.6214
|
|
|
|
|
90 -229.3917631034 0.288E-03 0.6144840387 0.0182531218 3740.8161
|
|
|
|
|
91 -229.3917510163 0.285E-03 0.6143706833 0.0182521358 3785.6934
|
|
|
|
|
94 -229.3918263510 0.276E-03 0.6149219082 0.0182626597 3815.0274
|
|
|
|
|
96 -229.3918984898 0.279E-03 0.6155309125 0.0182715216 3836.0340
|
|
|
|
|
101 -229.3919362745 0.282E-03 0.6158256034 0.0182773029 3873.0161
|
|
|
|
|
103 -229.3919120217 0.279E-03 0.6157053808 0.0182722317 3902.4466
|
|
|
|
|
104 -229.3918938323 0.277E-03 0.6155123414 0.0182714730 3904.5050
|
|
|
|
|
105 -229.3919198484 0.276E-03 0.6155802360 0.0182781577 3916.1074
|
|
|
|
|
107 -229.3919127579 0.279E-03 0.6153689394 0.0182807473 3937.6803
|
|
|
|
|
108 -229.3919303944 0.277E-03 0.6154961550 0.0182836087 3953.8612
|
|
|
|
|
109 -229.3919713502 0.277E-03 0.6157385953 0.0182906081 3976.4100
|
|
|
|
|
110 -229.3919896406 0.275E-03 0.6158748651 0.0182929171 4012.2492
|
|
|
|
|
113 -229.3920253143 0.269E-03 0.6160564750 0.0183012931 4031.0176
|
|
|
|
|
114 -229.3920929906 0.275E-03 0.6165178197 0.0183114931 4056.3198
|
|
|
|
|
115 -229.3921019126 0.273E-03 0.6165671436 0.0183130700 4081.2649
|
|
|
|
|
118 -229.3920532731 0.270E-03 0.6161831970 0.0183072304 4106.4258
|
|
|
|
|
119 -229.3920444346 0.268E-03 0.6161081297 0.0183066529 4112.0015
|
|
|
|
|
120 -229.3920350170 0.266E-03 0.6160026482 0.0183061575 4124.7074
|
|
|
|
|
121 -229.3920804396 0.268E-03 0.6162801249 0.0183138621 4142.6929
|
|
|
|
|
123 -229.3921082715 0.269E-03 0.6164485145 0.0183190121 4174.9352
|
|
|
|
|
124 -229.3921168715 0.267E-03 0.6166207893 0.0183180413 4198.5415
|
|
|
|
|
125 -229.3921468026 0.267E-03 0.6168321315 0.0183221754 4209.9215
|
|
|
|
|
126 -229.3921101136 0.267E-03 0.6165723980 0.0183167531 4270.1042
|
|
|
|
|
127 -229.3921084991 0.265E-03 0.6164994872 0.0183178404 4272.6251
|
|
|
|
|
128 -229.3921001347 0.263E-03 0.6165532819 0.0183142153 4308.9102
|
|
|
|
|
132 -229.3922020563 0.254E-03 0.6172818068 0.0183277642 4331.8410
|
|
|
|
|
135 -229.3921556167 0.254E-03 0.6170006404 0.0183198525 4352.1855
|
|
|
|
|
136 -229.3921573202 0.252E-03 0.6169478160 0.0183222257 4396.4891
|
|
|
|
|
138 -229.3921006469 0.252E-03 0.6165258517 0.0183143038 4421.7130
|
|
|
|
|
139 -229.3920902781 0.250E-03 0.6164466015 0.0183131434 4429.5608
|
|
|
|
|
141 -229.3920524677 0.247E-03 0.6161284796 0.0183090618 4455.7917
|
|
|
|
|
142 -229.3920237679 0.247E-03 0.6159089375 0.0183052443 4470.0264
|
|
|
|
|
144 -229.3919906593 0.247E-03 0.6157121831 0.0182996417 4506.3001
|
|
|
|
|
146 -229.3919814268 0.247E-03 0.6156090826 0.0182990846 4507.5332
|
|
|
|
|
147 -229.3919763300 0.245E-03 0.6155933025 0.0182978317 4557.0680
|
|
|
|
|
148 -229.3920090086 0.246E-03 0.6157979199 0.0183032837 4558.6624
|
|
|
|
|
149 -229.3920025769 0.244E-03 0.6157704715 0.0183018953 4561.1655
|
|
|
|
|
151 -229.3920384112 0.235E-03 0.6160867061 0.0183055312 4586.9245
|
|
|
|
|
152 -229.3920418212 0.234E-03 0.6161096989 0.0183061308 4597.4315
|
|
|
|
|
153 -229.3920462733 0.232E-03 0.6161026368 0.0183075105 4645.6979
|
|
|
|
|
154 -229.3920575538 0.231E-03 0.6161506765 0.0183100967 4663.3761
|
|
|
|
|
155 -229.3920428891 0.230E-03 0.6160445857 0.0183077634 4676.1851
|
|
|
|
|
156 -229.3920412426 0.229E-03 0.6160085414 0.0183080393 4693.7632
|
|
|
|
|
157 -229.3920266382 0.228E-03 0.6158926687 0.0183062993 4707.4352
|
|
|
|
|
158 -229.3920250717 0.226E-03 0.6158994944 0.0183055741 4719.4324
|
|
|
|
|
159 -229.3920152677 0.225E-03 0.6158378110 0.0183039017 4739.1137
|
|
|
|
|
160 -229.3920189272 0.224E-03 0.6158574948 0.0183043330 4756.9336
|
|
|
|
|
161 -229.3920334719 0.223E-03 0.6160565994 0.0183044875 4777.8301
|
|
|
|
|
163 -229.3920150619 0.220E-03 0.6159128305 0.0183019787 4806.2562
|
|
|
|
|
165 -229.3919846298 0.219E-03 0.6156668871 0.0182982251 4818.9024
|
|
|
|
|
167 -229.3920037062 0.218E-03 0.6157498967 0.0183028604 4861.5201
|
|
|
|
|
169 -229.3919641458 0.217E-03 0.6155495292 0.0182953283 4893.4596
|
|
|
|
|
170 -229.3919970442 0.209E-03 0.6158834812 0.0182974772 4906.1681
|
|
|
|
|
171 -229.3920017653 0.208E-03 0.6158909931 0.0182987643 4919.3914
|
|
|
|
|
172 -229.3920129061 0.207E-03 0.6159518679 0.0183006714 4972.8121
|
|
|
|
|
176 -229.3920011882 0.202E-03 0.6158872034 0.0182986498 5004.4402
|
|
|
|
|
177 -229.3919829537 0.202E-03 0.6157564296 0.0182961524 5023.1755
|
|
|
|
|
181 -229.3919170374 0.193E-03 0.6152998459 0.0182865028 5045.8423
|
|
|
|
|
182 -229.3919068906 0.192E-03 0.6152219433 0.0182851553 5082.1184
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 18.411495 GB ] [ VIRT MEM : 40.194328 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 13540.559821 s ] [ CPU TIME: 886179.884925 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5240074
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 18.411495 GB ] [ VIRT MEM : 40.194328 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 13540.571494 s ] [ CPU TIME: 886179.896510 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5240074
|
|
|
|
|
* 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 0.8640186588072682
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 5242880
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.28856625
|
|
|
|
|
# PT2 -0.10340981 0.00019468
|
|
|
|
|
# rPT2 -0.10155158 0.00019118
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.39197606 0.00019468
|
|
|
|
|
# E+rPT2 -229.39011783 0.00019118
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5242880
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 7.994453501608696E-003
|
|
|
|
|
E = -229.288566247649
|
|
|
|
|
Variance = 0.615578678721598
|
|
|
|
|
PT norm = 0.135271529740813
|
|
|
|
|
PT2 = -0.103409810276397
|
|
|
|
|
rPT2 = -0.101551580186221
|
|
|
|
|
E+PT2 = -229.391976057925 +/- 1.946767748720583E-004
|
|
|
|
|
E+rPT2 = -229.390117827835 +/- 1.911785164383682E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.082720367368
|
|
|
|
|
Vee = 238.620559179595
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 229.065365101173
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1028 -229.40680230
|
|
|
|
|
-0.1040 -229.40639327
|
|
|
|
|
-0.1065 -229.40326800
|
|
|
|
|
-0.1110 -229.40676792
|
|
|
|
|
-0.1200 -229.40998958
|
|
|
|
|
-0.1383 -229.41077618
|
|
|
|
|
-0.1695 -229.41098360
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 930450
|
|
|
|
|
* Number of unique alpha determinants 947942
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 18.389713 GB ] [ VIRT MEM : 40.924854 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 14093.124810 s ] [ CPU TIME: 923917.221845 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) 16.70674237236381
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -229.2885662483 0.007994 0.321E-03
|
|
|
|
|
2 -229.2902263726 0.008596 0.134E-04
|
|
|
|
|
3 -229.2902573541 0.008632 0.354E-05
|
|
|
|
|
4 -229.2902610178 0.008645 0.151E-06
|
|
|
|
|
5 -229.2902614648 0.008648 0.226E-07
|
|
|
|
|
6 -229.2902615261 0.008652 0.544E-08
|
|
|
|
|
7 -229.2902615418 0.008654 0.118E-08
|
|
|
|
|
8 -229.2902615454 0.008655 0.157E-09
|
|
|
|
|
9 -229.2902615460 0.008655 0.264E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 28.897701 GB ] [ VIRT MEM : 53.782814 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18971.945283 s ] [ CPU TIME: 1259143.925927 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 19.210178 GB ] [ VIRT MEM : 41.749596 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18972.936858 s ] [ CPU TIME: 1259151.436461 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.2902615460035
|
|
|
|
|
* S^2 of state 1 0.8654665075290299E-02
|
|
|
|
|
* Saved determinants 10485760
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 18.128731 GB ] [ VIRT MEM : 39.213779 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19090.377150 s ] [ CPU TIME: 1260534.740972 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10480187
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 18.128731 GB ] [ VIRT MEM : 39.213779 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19090.401298 s ] [ CPU TIME: 1260536.475591 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10480187
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
* PT2 Energy denominator -229.2902615460035
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 19.690384 GB ] [ VIRT MEM : 40.541428 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19100.965070 s ] [ CPU TIME: 1260974.167530 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10480187
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 19.690384 GB ] [ VIRT MEM : 40.541428 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19100.988225 s ] [ CPU TIME: 1260974.190570 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10480187
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
* Number of tasks 11172067
|
|
|
|
|
* Number of fragmented tasks 15751
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 19.11321946788579
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3920954545 0.207E-02 0.6091940850 0.0179217044 1053.9401
|
|
|
|
|
4 -229.3907169171 0.215E-02 0.5968359806 0.0178000274 1298.4600
|
|
|
|
|
5 -229.3907476142 0.154E-02 0.5980146617 0.0177797551 1567.9886
|
|
|
|
|
6 -229.3909605260 0.133E-02 0.5979545693 0.0178582882 1720.7341
|
|
|
|
|
7 -229.3911162191 0.114E-02 0.5982074063 0.0179025740 1908.8533
|
|
|
|
|
8 -229.3913098547 0.998E-03 0.6010235968 0.0178875573 2190.6289
|
|
|
|
|
9 -229.3916996207 0.101E-02 0.6031521410 0.0179675175 2302.3796
|
|
|
|
|
11 -229.3918415991 0.835E-03 0.6029122477 0.0180208398 2445.1000
|
|
|
|
|
12 -229.3916300857 0.797E-03 0.6011544425 0.0179927861 2594.7898
|
|
|
|
|
14 -229.3917907924 0.688E-03 0.6046328156 0.0179638115 2806.2286
|
|
|
|
|
15 -229.3917324131 0.623E-03 0.6039101538 0.0179680028 2905.3526
|
|
|
|
|
16 -229.3914529191 0.648E-03 0.6021332120 0.0179237976 2944.5550
|
|
|
|
|
17 -229.3915855678 0.623E-03 0.6034652454 0.0179359451 3030.4436
|
|
|
|
|
18 -229.3915754588 0.594E-03 0.6035667945 0.0179276861 3092.1406
|
|
|
|
|
19 -229.3915539028 0.562E-03 0.6034433463 0.0179218687 3233.5218
|
|
|
|
|
20 -229.3920097265 0.705E-03 0.6069744760 0.0179829162 3332.7827
|
|
|
|
|
21 -229.3918303573 0.692E-03 0.6056457394 0.0179603422 3410.3215
|
|
|
|
|
22 -229.3921001787 0.714E-03 0.6072805143 0.0180067770 3459.1909
|
|
|
|
|
23 -229.3921873121 0.687E-03 0.6082418323 0.0180115776 3556.1866
|
|
|
|
|
24 -229.3921609985 0.662E-03 0.6081061814 0.0180043109 3648.5451
|
|
|
|
|
26 -229.3919786089 0.634E-03 0.6070710033 0.0179705859 3673.8005
|
|
|
|
|
27 -229.3921477425 0.610E-03 0.6079583171 0.0180044188 3866.6376
|
|
|
|
|
28 -229.3921468944 0.587E-03 0.6075304275 0.0180151097 4033.3102
|
|
|
|
|
29 -229.3920222461 0.580E-03 0.6065453638 0.0179994590 4114.8515
|
|
|
|
|
30 -229.3920109846 0.560E-03 0.6062330671 0.0180025713 4254.8426
|
|
|
|
|
32 -229.3916751542 0.570E-03 0.6038042605 0.0179572888 4364.9467
|
|
|
|
|
33 -229.3916530535 0.553E-03 0.6035724069 0.0179542096 4416.4149
|
|
|
|
|
34 -229.3916805870 0.531E-03 0.6040815264 0.0179522189 4570.0438
|
|
|
|
|
35 -229.3917507017 0.521E-03 0.6048752253 0.0179547353 4630.8006
|
|
|
|
|
37 -229.3917630267 0.492E-03 0.6046560506 0.0179618207 4695.3771
|
|
|
|
|
38 -229.3918186409 0.474E-03 0.6048915200 0.0179724550 4757.4706
|
|
|
|
|
39 -229.3917865979 0.463E-03 0.6046213232 0.0179678500 4814.7612
|
|
|
|
|
40 -229.3918718951 0.459E-03 0.6052539989 0.0179781175 4877.1066
|
|
|
|
|
41 -229.3917451761 0.465E-03 0.6043933147 0.0179573703 5024.5785
|
|
|
|
|
42 -229.3917233993 0.452E-03 0.6039710417 0.0179634052 5090.4806
|
|
|
|
|
43 -229.3916278428 0.451E-03 0.6034033457 0.0179458927 5179.5756
|
|
|
|
|
44 -229.3916278578 0.441E-03 0.6034799680 0.0179442131 5209.8919
|
|
|
|
|
45 -229.3917372398 0.445E-03 0.6041703774 0.0179621575 5235.4876
|
|
|
|
|
46 -229.3917882836 0.441E-03 0.6045614496 0.0179700373 5267.2157
|
|
|
|
|
47 -229.3918256198 0.433E-03 0.6046145349 0.0179816496 5416.5255
|
|
|
|
|
48 -229.3918642484 0.426E-03 0.6049923822 0.0179844331 5495.2562
|
|
|
|
|
50 -229.3918122841 0.407E-03 0.6049310715 0.0179680322 5637.3456
|
|
|
|
|
51 -229.3918506709 0.401E-03 0.6050964343 0.0179755177 5661.0165
|
|
|
|
|
53 -229.3919014726 0.400E-03 0.6054708370 0.0179831296 5734.6177
|
|
|
|
|
55 -229.3919361821 0.395E-03 0.6056653568 0.0179886848 5800.6917
|
|
|
|
|
58 -229.3918879515 0.376E-03 0.6051774973 0.0179851022 5945.4679
|
|
|
|
|
62 -229.3918513430 0.358E-03 0.6048375697 0.0179811783 6067.8909
|
|
|
|
|
65 -229.3916834986 0.356E-03 0.6037743643 0.0179545079 6185.9486
|
|
|
|
|
67 -229.3916119830 0.356E-03 0.6032629976 0.0179444277 6221.3466
|
|
|
|
|
68 -229.3916773446 0.357E-03 0.6036479359 0.0179549132 6226.5651
|
|
|
|
|
69 -229.3916406114 0.354E-03 0.6034181589 0.0179483562 6262.6993
|
|
|
|
|
71 -229.3916684481 0.344E-03 0.6035446203 0.0179539737 6407.8502
|
|
|
|
|
73 -229.3916283714 0.337E-03 0.6031034600 0.0179515186 6424.3054
|
|
|
|
|
74 -229.3916018710 0.333E-03 0.6029872838 0.0179458931 6484.4880
|
|
|
|
|
75 -229.3916049318 0.319E-03 0.6030359833 0.0179457987 6508.0903
|
|
|
|
|
76 -229.3916650086 0.320E-03 0.6034756827 0.0179541818 6570.6526
|
|
|
|
|
77 -229.3916554114 0.316E-03 0.6034759063 0.0179520489 6639.9783
|
|
|
|
|
79 -229.3916730409 0.318E-03 0.6036348427 0.0179538631 6645.6496
|
|
|
|
|
80 -229.3916295432 0.317E-03 0.6033050883 0.0179476034 6702.7399
|
|
|
|
|
81 -229.3916138766 0.313E-03 0.6032835558 0.0179432814 6703.8618
|
|
|
|
|
83 -229.3917120481 0.314E-03 0.6040248119 0.0179555586 6743.9926
|
|
|
|
|
84 -229.3917343373 0.311E-03 0.6041937902 0.0179583294 6874.4176
|
|
|
|
|
87 -229.3917056590 0.303E-03 0.6040148174 0.0179539636 7012.4962
|
|
|
|
|
89 -229.3916840755 0.311E-03 0.6037885699 0.0179530477 7030.7229
|
|
|
|
|
90 -229.3916448519 0.310E-03 0.6036125053 0.0179447686 7075.6116
|
|
|
|
|
93 -229.3916692361 0.301E-03 0.6039362677 0.0179440470 7085.6946
|
|
|
|
|
95 -229.3917113162 0.300E-03 0.6041470734 0.0179512966 7143.5736
|
|
|
|
|
96 -229.3917784811 0.304E-03 0.6046652088 0.0179603315 7151.7941
|
|
|
|
|
97 -229.3917448005 0.298E-03 0.6045636747 0.0179514034 7199.3064
|
|
|
|
|
100 -229.3917140027 0.290E-03 0.6044715458 0.0179436752 7223.4123
|
|
|
|
|
101 -229.3917451082 0.289E-03 0.6047762870 0.0179463540 7236.5210
|
|
|
|
|
103 -229.3917236518 0.286E-03 0.6044912300 0.0179464416 7279.8259
|
|
|
|
|
104 -229.3917104325 0.283E-03 0.6044603856 0.0179433211 7340.6069
|
|
|
|
|
105 -229.3917366711 0.282E-03 0.6046300991 0.0179471265 7382.0178
|
|
|
|
|
107 -229.3916567435 0.279E-03 0.6042226047 0.0179320239 7421.7530
|
|
|
|
|
109 -229.3916524721 0.274E-03 0.6042265790 0.0179301940 7441.9726
|
|
|
|
|
110 -229.3916252335 0.273E-03 0.6040702500 0.0179251900 7487.5275
|
|
|
|
|
111 -229.3916542151 0.272E-03 0.6042606193 0.0179293709 7506.9089
|
|
|
|
|
113 -229.3916310307 0.269E-03 0.6041403439 0.0179250495 7552.2934
|
|
|
|
|
114 -229.3916484519 0.267E-03 0.6042436772 0.0179276157 7601.5053
|
|
|
|
|
115 -229.3916750026 0.266E-03 0.6043336680 0.0179338902 7606.1897
|
|
|
|
|
116 -229.3916634949 0.264E-03 0.6042237970 0.0179326669 7610.6769
|
|
|
|
|
117 -229.3916812323 0.262E-03 0.6043035909 0.0179365031 7645.6537
|
|
|
|
|
118 -229.3916687894 0.260E-03 0.6043103353 0.0179324873 7662.7508
|
|
|
|
|
119 -229.3916717959 0.258E-03 0.6045072850 0.0179285317 7669.7526
|
|
|
|
|
120 -229.3916766155 0.256E-03 0.6045977886 0.0179278290 7700.2097
|
|
|
|
|
121 -229.3916996339 0.255E-03 0.6047523852 0.0179313633 7719.6675
|
|
|
|
|
122 -229.3916579815 0.256E-03 0.6044871995 0.0179245532 7762.2864
|
|
|
|
|
123 -229.3916911156 0.257E-03 0.6047167376 0.0179293114 7813.6714
|
|
|
|
|
124 -229.3916877022 0.254E-03 0.6046938895 0.0179288176 7862.6827
|
|
|
|
|
125 -229.3917027751 0.253E-03 0.6047944819 0.0179311238 7900.1767
|
|
|
|
|
126 -229.3917147941 0.251E-03 0.6048492147 0.0179338359 7918.1079
|
|
|
|
|
127 -229.3917114867 0.249E-03 0.6048798732 0.0179320549 7968.8950
|
|
|
|
|
128 -229.3917157162 0.246E-03 0.6050525648 0.0179287458 8011.7237
|
|
|
|
|
131 -229.3917047349 0.241E-03 0.6050130014 0.0179263586 8048.6493
|
|
|
|
|
132 -229.3917289415 0.240E-03 0.6051348058 0.0179309118 8072.0450
|
|
|
|
|
134 -229.3917051232 0.237E-03 0.6050079463 0.0179265038 8097.2746
|
|
|
|
|
135 -229.3917202662 0.236E-03 0.6050789082 0.0179301537 8127.6354
|
|
|
|
|
136 -229.3916940426 0.236E-03 0.6049219391 0.0179255217 8152.8140
|
|
|
|
|
137 -229.3917082247 0.234E-03 0.6049946646 0.0179280143 8188.7677
|
|
|
|
|
138 -229.3917070023 0.233E-03 0.6049594889 0.0179283362 8238.8156
|
|
|
|
|
139 -229.3917188292 0.230E-03 0.6049203752 0.0179333970 8274.7068
|
|
|
|
|
142 -229.3917719241 0.229E-03 0.6052257973 0.0179431085 8317.7009
|
|
|
|
|
143 -229.3917975427 0.229E-03 0.6054028465 0.0179474945 8334.7363
|
|
|
|
|
144 -229.3917915019 0.227E-03 0.6053909035 0.0179458261 8375.1008
|
|
|
|
|
145 -229.3917839953 0.226E-03 0.6053391752 0.0179447859 8404.0786
|
|
|
|
|
146 -229.3917956863 0.224E-03 0.6053876308 0.0179472428 8425.7226
|
|
|
|
|
148 -229.3918447161 0.226E-03 0.6056454977 0.0179563707 8460.1205
|
|
|
|
|
149 -229.3918563071 0.225E-03 0.6057463638 0.0179573981 8499.6505
|
|
|
|
|
150 -229.3918275621 0.221E-03 0.6054930961 0.0179549465 8532.2250
|
|
|
|
|
152 -229.3918005346 0.220E-03 0.6053422259 0.0179503290 8581.7068
|
|
|
|
|
153 -229.3918322202 0.221E-03 0.6055184145 0.0179558089 8638.0051
|
|
|
|
|
154 -229.3918186268 0.220E-03 0.6054900472 0.0179524044 8673.1606
|
|
|
|
|
155 -229.3918218488 0.219E-03 0.6055023046 0.0179531606 8698.4986
|
|
|
|
|
156 -229.3918440244 0.218E-03 0.6056473732 0.0179567362 8727.7471
|
|
|
|
|
158 -229.3918887109 0.218E-03 0.6059286383 0.0179637978 8786.2144
|
|
|
|
|
159 -229.3919061351 0.217E-03 0.6060068197 0.0179676412 8800.3390
|
|
|
|
|
160 -229.3919471617 0.216E-03 0.6063604864 0.0179718993 8818.0569
|
|
|
|
|
161 -229.3919594597 0.215E-03 0.6063847290 0.0179753955 8830.4730
|
|
|
|
|
162 -229.3919516185 0.214E-03 0.6063429164 0.0179738882 8863.5049
|
|
|
|
|
163 -229.3919490158 0.213E-03 0.6063354262 0.0179731580 8908.3667
|
|
|
|
|
165 -229.3919626855 0.212E-03 0.6064368628 0.0179751929 8928.4336
|
|
|
|
|
166 -229.3919438430 0.211E-03 0.6063479482 0.0179713281 8963.6517
|
|
|
|
|
167 -229.3919263598 0.211E-03 0.6062820062 0.0179675964 8968.6108
|
|
|
|
|
168 -229.3919092189 0.210E-03 0.6061516641 0.0179650868 9009.2783
|
|
|
|
|
169 -229.3919817634 0.208E-03 0.6066054109 0.0179771762 9024.0775
|
|
|
|
|
170 -229.3920092098 0.209E-03 0.6068019054 0.0179812254 9078.6357
|
|
|
|
|
171 -229.3919946574 0.208E-03 0.6067009805 0.0179790212 9111.7296
|
|
|
|
|
172 -229.3920182353 0.208E-03 0.6068725104 0.0179823965 9158.4196
|
|
|
|
|
173 -229.3920120409 0.207E-03 0.6068178938 0.0179816375 9159.9675
|
|
|
|
|
174 -229.3920049302 0.206E-03 0.6067246108 0.0179821694 9192.4051
|
|
|
|
|
175 -229.3920150359 0.205E-03 0.6067926713 0.0179835315 9234.1058
|
|
|
|
|
176 -229.3919932937 0.205E-03 0.6066765838 0.0179794308 9269.3616
|
|
|
|
|
177 -229.3919929595 0.204E-03 0.6066941640 0.0179788550 9300.9906
|
|
|
|
|
180 -229.3919833482 0.201E-03 0.6066414356 0.0179772373 9323.1546
|
|
|
|
|
181 -229.3920243574 0.197E-03 0.6069250030 0.0179829143 9363.5187
|
|
|
|
|
183 -229.3920178893 0.195E-03 0.6069158535 0.0179810888 9364.5307
|
|
|
|
|
185 -229.3920103708 0.193E-03 0.6068755810 0.0179795098 9386.2721
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 23.077213 GB ] [ VIRT MEM : 43.515938 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 28534.040940 s ] [ CPU TIME: 1919829.342386 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10480187
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 23.077213 GB ] [ VIRT MEM : 43.515938 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 28534.064514 s ] [ CPU TIME: 1919829.365846 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10480187
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8661780079974131
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 10485760
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.29026155
|
|
|
|
|
# PT2 -0.10174882 0.00019304
|
|
|
|
|
# rPT2 -0.09995174 0.00018963
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.39201037 0.00019304
|
|
|
|
|
# E+rPT2 -229.39021329 0.00018963
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 10485760
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 8.654665075290299E-003
|
|
|
|
|
E = -229.290261546003
|
|
|
|
|
Variance = 0.606875580980566
|
|
|
|
|
PT norm = 0.134087694279344
|
|
|
|
|
PT2 = -0.101748824772249
|
|
|
|
|
rPT2 = -9.995174146139976E-002
|
|
|
|
|
E+PT2 = -229.392010370776 +/- 1.930407576354664E-004
|
|
|
|
|
E+rPT2 = -229.390213287465 +/- 1.896312801831524E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.083393942673
|
|
|
|
|
Vee = 238.616266635591
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 229.068635922127
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1016 -229.39617724
|
|
|
|
|
-0.1028 -229.40065647
|
|
|
|
|
-0.1040 -229.40254390
|
|
|
|
|
-0.1065 -229.40224409
|
|
|
|
|
-0.1110 -229.40561337
|
|
|
|
|
-0.1200 -229.40913428
|
|
|
|
|
-0.1383 -229.41035123
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 1508016
|
|
|
|
|
* Number of unique alpha determinants 1538556
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 22.566711 GB ] [ VIRT MEM : 44.271351 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 30678.905026 s ] [ CPU TIME: 2068031.254593 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 20971520
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 32.35775779560208
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -229.2902615461 0.008655 0.502E-03
|
|
|
|
|
2 -229.2928593450 0.009561 0.275E-04
|
|
|
|
|
3 -229.2929128856 0.009624 0.658E-05
|
|
|
|
|
4 -229.2929201262 0.009651 0.226E-06
|
|
|
|
|
5 -229.2929208724 0.009658 0.368E-07
|
|
|
|
|
6 -229.2929209644 0.009663 0.802E-08
|
|
|
|
|
7 -229.2929209888 0.009667 0.194E-08
|
|
|
|
|
8 -229.2929209953 0.009669 0.376E-09
|
|
|
|
|
9 -229.2929209965 0.009669 0.601E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 41.906830 GB ] [ VIRT MEM : 68.297241 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 49747.444096 s ] [ CPU TIME: 3388801.510585 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 22.375683 GB ] [ VIRT MEM : 44.076031 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 49749.308440 s ] [ CPU TIME: 3388808.708159 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.2929209964523
|
|
|
|
|
* S^2 of state 1 0.9668888779496060E-02
|
|
|
|
|
* Saved determinants 20971520
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 21.914623 GB ] [ VIRT MEM : 40.998238 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 49973.578681 s ] [ CPU TIME: 3391395.389018 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20960136
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 21.914623 GB ] [ VIRT MEM : 40.998238 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 49973.624270 s ] [ CPU TIME: 3391398.662850 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20960136
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
* PT2 Energy denominator -229.2929209964523
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 25.041481 GB ] [ VIRT MEM : 43.657745 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 49992.843446 s ] [ CPU TIME: 3392274.011845 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20960136
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 25.041481 GB ] [ VIRT MEM : 43.657745 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 49992.888489 s ] [ CPU TIME: 3392274.056721 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20960136
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
* Number of tasks 21657900
|
|
|
|
|
* Number of fragmented tasks 15894
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 20.17829646438360
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3946072079 0.244E-02 0.6106255135 0.0178135065 1892.2491
|
|
|
|
|
4 -229.3941446405 0.170E-02 0.6055575825 0.0178156276 2180.4312
|
|
|
|
|
5 -229.3926881025 0.192E-02 0.5962923328 0.0175945093 2619.1530
|
|
|
|
|
6 -229.3926394604 0.154E-02 0.5963907104 0.0175831024 2979.3379
|
|
|
|
|
7 -229.3921481453 0.137E-02 0.5930575704 0.0175056781 3305.3612
|
|
|
|
|
8 -229.3921955960 0.118E-02 0.5931556458 0.0175103218 3686.7870
|
|
|
|
|
9 -229.3919983481 0.108E-02 0.5921632433 0.0174692033 4102.0640
|
|
|
|
|
10 -229.3922164460 0.961E-03 0.5946990184 0.0174815783 4146.6921
|
|
|
|
|
11 -229.3923735106 0.854E-03 0.5964298304 0.0174899988 4330.4990
|
|
|
|
|
12 -229.3921625884 0.814E-03 0.5939837263 0.0174823288 4624.2801
|
|
|
|
|
13 -229.3921379982 0.748E-03 0.5941608801 0.0174708228 4645.5231
|
|
|
|
|
14 -229.3922664929 0.704E-03 0.5953916252 0.0174794064 4949.8469
|
|
|
|
|
15 -229.3919496957 0.729E-03 0.5937486037 0.0174213363 5256.5480
|
|
|
|
|
17 -229.3923536269 0.714E-03 0.5961901507 0.0174869260 5269.1506
|
|
|
|
|
18 -229.3923846750 0.673E-03 0.5958507919 0.0175081014 5468.3643
|
|
|
|
|
19 -229.3924404124 0.645E-03 0.5962347136 0.0175155143 5710.9561
|
|
|
|
|
20 -229.3925529628 0.622E-03 0.5966344611 0.0175422721 6043.6653
|
|
|
|
|
21 -229.3927453553 0.622E-03 0.5978155717 0.0175803311 6050.8564
|
|
|
|
|
22 -229.3928588270 0.612E-03 0.5982202175 0.0176072640 6148.7983
|
|
|
|
|
23 -229.3927923562 0.588E-03 0.5980412210 0.0175903348 6341.8729
|
|
|
|
|
24 -229.3926793423 0.574E-03 0.5970407070 0.0175781515 6348.0293
|
|
|
|
|
25 -229.3924732310 0.581E-03 0.5955619525 0.0175475586 6484.2812
|
|
|
|
|
26 -229.3925151817 0.559E-03 0.5963448818 0.0175438866 6508.0041
|
|
|
|
|
27 -229.3921893669 0.631E-03 0.5938822388 0.0174982869 7019.1033
|
|
|
|
|
28 -229.3923947604 0.642E-03 0.5955566962 0.0175220658 7128.2001
|
|
|
|
|
29 -229.3924487520 0.622E-03 0.5957887626 0.0175336887 7366.5701
|
|
|
|
|
30 -229.3924212356 0.601E-03 0.5956654286 0.0175267927 7525.8047
|
|
|
|
|
32 -229.3922097365 0.568E-03 0.5943502485 0.0174952027 7796.4820
|
|
|
|
|
33 -229.3922430391 0.551E-03 0.5947969889 0.0174942425 7844.2201
|
|
|
|
|
34 -229.3922784255 0.564E-03 0.5950817717 0.0175007236 8216.0424
|
|
|
|
|
36 -229.3921088614 0.547E-03 0.5937068310 0.0174792355 8265.4136
|
|
|
|
|
37 -229.3920954371 0.524E-03 0.5933127694 0.0174843865 8553.4001
|
|
|
|
|
39 -229.3922892748 0.515E-03 0.5946273275 0.0175115832 8570.6361
|
|
|
|
|
40 -229.3922578110 0.503E-03 0.5943663849 0.0175086811 8793.4474
|
|
|
|
|
41 -229.3922767604 0.496E-03 0.5944726968 0.0175122240 8855.7834
|
|
|
|
|
42 -229.3921895368 0.492E-03 0.5939875240 0.0174951165 9006.8781
|
|
|
|
|
43 -229.3922744809 0.488E-03 0.5944509948 0.0175106358 9343.5348
|
|
|
|
|
46 -229.3923375947 0.452E-03 0.5950081530 0.0175182429 9562.8772
|
|
|
|
|
47 -229.3923774836 0.444E-03 0.5954819193 0.0175182338 9658.4531
|
|
|
|
|
49 -229.3924258807 0.427E-03 0.5955087111 0.0175347093 9832.6848
|
|
|
|
|
50 -229.3923094413 0.424E-03 0.5948311177 0.0175124611 10025.5003
|
|
|
|
|
52 -229.3923339879 0.413E-03 0.5948291395 0.0175204472 10247.2101
|
|
|
|
|
55 -229.3922825244 0.404E-03 0.5943443019 0.0175146432 10287.1418
|
|
|
|
|
56 -229.3922480004 0.398E-03 0.5940891533 0.0175096905 10406.3612
|
|
|
|
|
57 -229.3922349284 0.391E-03 0.5938913597 0.0175101830 10440.4381
|
|
|
|
|
59 -229.3922380564 0.378E-03 0.5939031096 0.0175102899 10570.7841
|
|
|
|
|
60 -229.3923009270 0.377E-03 0.5944661797 0.0175161130 10658.5001
|
|
|
|
|
61 -229.3922251737 0.367E-03 0.5938060996 0.0175098774 10779.5951
|
|
|
|
|
63 -229.3923038243 0.362E-03 0.5943544218 0.0175214252 10790.2001
|
|
|
|
|
64 -229.3923331292 0.357E-03 0.5945469723 0.0175264866 10830.8921
|
|
|
|
|
65 -229.3923325870 0.352E-03 0.5946421936 0.0175242912 10998.5933
|
|
|
|
|
67 -229.3922154604 0.342E-03 0.5940186912 0.0175029003 11046.4210
|
|
|
|
|
68 -229.3922474981 0.339E-03 0.5941755780 0.0175099928 11205.5163
|
|
|
|
|
70 -229.3922724679 0.334E-03 0.5945367232 0.0175085252 11236.1111
|
|
|
|
|
71 -229.3922707090 0.330E-03 0.5944987449 0.0175092925 11377.3542
|
|
|
|
|
73 -229.3922682128 0.324E-03 0.5944241458 0.0175100374 11611.0524
|
|
|
|
|
76 -229.3921666403 0.320E-03 0.5937978654 0.0174927117 11681.7651
|
|
|
|
|
78 -229.3921810945 0.314E-03 0.5938862628 0.0174940561 11733.2110
|
|
|
|
|
79 -229.3921576649 0.311E-03 0.5937503262 0.0174895644 11863.1890
|
|
|
|
|
80 -229.3921468031 0.307E-03 0.5937204785 0.0174868679 11972.3192
|
|
|
|
|
81 -229.3921696014 0.304E-03 0.5938560362 0.0174910119 12020.0131
|
|
|
|
|
83 -229.3922547341 0.294E-03 0.5946621154 0.0174984450 12118.4815
|
|
|
|
|
84 -229.3922936628 0.293E-03 0.5947301841 0.0175098085 12129.5820
|
|
|
|
|
85 -229.3922741939 0.291E-03 0.5946643062 0.0175051509 12402.7341
|
|
|
|
|
87 -229.3923179263 0.287E-03 0.5948117077 0.0175161294 12412.4088
|
|
|
|
|
88 -229.3922699958 0.288E-03 0.5944918051 0.0175089912 12433.7151
|
|
|
|
|
89 -229.3922462620 0.285E-03 0.5943742470 0.0175039773 12601.0441
|
|
|
|
|
90 -229.3922881163 0.285E-03 0.5945230844 0.0175143265 12634.5083
|
|
|
|
|
92 -229.3922433550 0.278E-03 0.5940517746 0.0175117043 12724.0012
|
|
|
|
|
94 -229.3922494619 0.272E-03 0.5940048640 0.0175149083 12741.6691
|
|
|
|
|
95 -229.3922568293 0.270E-03 0.5939174754 0.0175192434 12788.5864
|
|
|
|
|
96 -229.3922708713 0.267E-03 0.5940496986 0.0175201542 12823.2133
|
|
|
|
|
97 -229.3922532089 0.265E-03 0.5938950832 0.0175185550 12888.4701
|
|
|
|
|
98 -229.3922712154 0.263E-03 0.5941091393 0.0175189000 12958.3554
|
|
|
|
|
100 -229.3922468361 0.256E-03 0.5940063695 0.0175129587 12983.2443
|
|
|
|
|
101 -229.3922059607 0.257E-03 0.5937292200 0.0175069686 13038.5241
|
|
|
|
|
103 -229.3922215739 0.252E-03 0.5938112736 0.0175101073 13096.6501
|
|
|
|
|
104 -229.3922183548 0.250E-03 0.5937603730 0.0175099219 13196.0801
|
|
|
|
|
105 -229.3922196536 0.247E-03 0.5936818421 0.0175125329 13236.5791
|
|
|
|
|
106 -229.3922060423 0.246E-03 0.5936872906 0.0175082790 13242.0062
|
|
|
|
|
107 -229.3921683456 0.246E-03 0.5934869410 0.0175010056 13299.7160
|
|
|
|
|
109 -229.3921925650 0.246E-03 0.5935604679 0.0175066251 13357.9991
|
|
|
|
|
110 -229.3921590709 0.245E-03 0.5932322171 0.0175044675 13422.8087
|
|
|
|
|
111 -229.3921425403 0.243E-03 0.5931396557 0.0175012433 13478.5731
|
|
|
|
|
112 -229.3921427053 0.241E-03 0.5930893487 0.0175022136 13494.6231
|
|
|
|
|
113 -229.3921224844 0.240E-03 0.5929323020 0.0174995907 13572.2571
|
|
|
|
|
114 -229.3921355230 0.238E-03 0.5929674837 0.0175026583 13641.7523
|
|
|
|
|
115 -229.3921313630 0.236E-03 0.5929297826 0.0175018148 13683.1009
|
|
|
|
|
117 -229.3921529087 0.236E-03 0.5931714302 0.0175027325 13707.7749
|
|
|
|
|
118 -229.3921501965 0.234E-03 0.5930736786 0.0175043750 13831.3972
|
|
|
|
|
120 -229.3921370095 0.240E-03 0.5929635739 0.0175028508 13856.3821
|
|
|
|
|
122 -229.3921621653 0.236E-03 0.5931706185 0.0175070534 13947.5442
|
|
|
|
|
123 -229.3921634941 0.234E-03 0.5932140297 0.0175064250 14013.3831
|
|
|
|
|
124 -229.3921538993 0.233E-03 0.5931701032 0.0175044532 14092.1911
|
|
|
|
|
125 -229.3921902346 0.233E-03 0.5934002426 0.0175105117 14155.1193
|
|
|
|
|
126 -229.3922002667 0.232E-03 0.5935187202 0.0175109339 14237.8571
|
|
|
|
|
127 -229.3921893116 0.230E-03 0.5934518108 0.0175088387 14266.8468
|
|
|
|
|
128 -229.3921780077 0.229E-03 0.5933137688 0.0175083021 14318.9671
|
|
|
|
|
129 -229.3921609317 0.228E-03 0.5932025415 0.0175054754 14355.3631
|
|
|
|
|
131 -229.3921787476 0.225E-03 0.5934924371 0.0175040014 14420.1084
|
|
|
|
|
132 -229.3922100138 0.225E-03 0.5937163502 0.0175083219 14438.0181
|
|
|
|
|
134 -229.3921952165 0.224E-03 0.5936655340 0.0175050090 14485.6404
|
|
|
|
|
135 -229.3921868779 0.222E-03 0.5936537706 0.0175025807 14556.4599
|
|
|
|
|
136 -229.3921810363 0.221E-03 0.5936201143 0.0175015500 14598.3245
|
|
|
|
|
137 -229.3921723691 0.219E-03 0.5935697169 0.0174999704 14676.5811
|
|
|
|
|
138 -229.3921423754 0.220E-03 0.5934176875 0.0174942373 14714.0880
|
|
|
|
|
139 -229.3921366276 0.218E-03 0.5934101439 0.0174924801 14751.4206
|
|
|
|
|
140 -229.3921426861 0.217E-03 0.5934652915 0.0174928210 14756.0242
|
|
|
|
|
141 -229.3921600910 0.216E-03 0.5935432995 0.0174964386 14799.9508
|
|
|
|
|
142 -229.3921916999 0.216E-03 0.5937291234 0.0175021407 14914.2261
|
|
|
|
|
143 -229.3921831217 0.215E-03 0.5937029192 0.0175000642 14935.9594
|
|
|
|
|
144 -229.3921608917 0.215E-03 0.5935670707 0.0174967140 14969.0282
|
|
|
|
|
145 -229.3921654766 0.213E-03 0.5936785345 0.0174957287 14987.0193
|
|
|
|
|
146 -229.3921567483 0.212E-03 0.5936031906 0.0174945245 15021.2095
|
|
|
|
|
147 -229.3921636905 0.211E-03 0.5936885192 0.0174948425 15126.4983
|
|
|
|
|
148 -229.3921629387 0.209E-03 0.5936282010 0.0174962708 15156.4001
|
|
|
|
|
149 -229.3921438729 0.209E-03 0.5934898569 0.0174936251 15210.7502
|
|
|
|
|
150 -229.3921486681 0.207E-03 0.5934840430 0.0174953450 15241.0422
|
|
|
|
|
151 -229.3921388640 0.206E-03 0.5934076049 0.0174941820 15305.3864
|
|
|
|
|
152 -229.3921476056 0.203E-03 0.5934404611 0.0174963814 15387.7142
|
|
|
|
|
153 -229.3921365462 0.202E-03 0.5933563936 0.0174949830 15428.8275
|
|
|
|
|
154 -229.3921581200 0.202E-03 0.5935262471 0.0174978073 15501.8887
|
|
|
|
|
155 -229.3921595803 0.201E-03 0.5935182132 0.0174984074 15564.2721
|
|
|
|
|
156 -229.3921654072 0.200E-03 0.5935677353 0.0174989302 15621.9731
|
|
|
|
|
157 -229.3921489594 0.199E-03 0.5934185521 0.0174973750 15660.4010
|
|
|
|
|
158 -229.3921453321 0.198E-03 0.5933872240 0.0174965340 15724.9622
|
|
|
|
|
159 -229.3921440191 0.197E-03 0.5933707629 0.0174964370 15785.1733
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 26.367367 GB ] [ VIRT MEM : 44.697247 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 65867.473999 s ] [ CPU TIME: 4521974.068348 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20960136
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 26.367367 GB ] [ VIRT MEM : 44.697247 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 65867.519645 s ] [ CPU TIME: 4521974.113821 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20960136
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8694494903941985
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 20971520
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.29292100
|
|
|
|
|
# PT2 -0.09924789 0.00019710
|
|
|
|
|
# rPT2 -0.09754070 0.00019370
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.39216889 0.00019710
|
|
|
|
|
# E+rPT2 -229.39046170 0.00019370
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 20971520
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 9.668888779496060E-003
|
|
|
|
|
E = -229.292920996452
|
|
|
|
|
Variance = 0.593449687199992
|
|
|
|
|
PT norm = 0.132296583853534
|
|
|
|
|
PT2 = -9.924789363568154E-002
|
|
|
|
|
rPT2 = -9.754069866721105E-002
|
|
|
|
|
E+PT2 = -229.392168890088 +/- 1.970951488430271E-004
|
|
|
|
|
E+rPT2 = -229.390461695120 +/- 1.937048517385877E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.083944929878
|
|
|
|
|
Vee = 238.609237755602
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 229.073556338872
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1000 -229.40051123
|
|
|
|
|
-0.1016 -229.39894817
|
|
|
|
|
-0.1028 -229.40018005
|
|
|
|
|
-0.1040 -229.40126608
|
|
|
|
|
-0.1065 -229.40152336
|
|
|
|
|
-0.1110 -229.40438390
|
|
|
|
|
-0.1200 -229.40807023
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 2406968
|
|
|
|
|
* Number of unique alpha determinants 2422823
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.506943 GB ] [ VIRT MEM : 50.174637 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 74539.202690 s ] [ CPU TIME: 5117338.708452 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 41943040
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 62.78251975774765
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -229.2929209966 0.009669 0.823E-03
|
|
|
|
|
2 -229.2971346550 0.011005 0.648E-04
|
|
|
|
|
3 -229.2972396921 0.011067 0.131E-04
|
|
|
|
|
4 -229.2972558957 0.011088 0.474E-06
|
|
|
|
|
5 -229.2972574996 0.011074 0.974E-07
|
|
|
|
|
6 -229.2972577224 0.011054 0.189E-07
|
|
|
|
|
7 -229.2972577813 0.011038 0.444E-08
|
|
|
|
|
8 -229.2972577962 0.011031 0.904E-09
|
|
|
|
|
9 -229.2972577993 0.011027 0.169E-09
|
|
|
|
|
10 -229.2972577999 0.011027 0.292E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 71.128525 GB ] [ VIRT MEM : 98.282841 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 160338.591405 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.191032 GB ] [ VIRT MEM : 49.842880 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 160342.564954 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.2972577998631
|
|
|
|
|
* S^2 of state 1 0.1102681654182722E-01
|
|
|
|
|
* Saved determinants 41943040
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 29.052860 GB ] [ VIRT MEM : 44.749260 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 160787.986533 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 41916441
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 29.052860 GB ] [ VIRT MEM : 44.749260 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 160788.079843 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 41916441
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
* PT2 Energy denominator -229.2972577998631
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.460018 GB ] [ VIRT MEM : 50.221756 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 160821.629634 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 41916441
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.460018 GB ] [ VIRT MEM : 50.221756 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 160821.720480 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 41916441
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
* Number of tasks 42619978
|
|
|
|
|
* Number of fragmented tasks 16109
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 22.30835314866155
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3937964401 0.196E-02 0.5784074021 0.0170432394 3374.6201
|
|
|
|
|
4 -229.3932116466 0.153E-02 0.5779111265 0.0168542235 4068.3988
|
|
|
|
|
5 -229.3932006805 0.125E-02 0.5791430189 0.0168000653 4780.1470
|
|
|
|
|
6 -229.3935921696 0.102E-02 0.5809169245 0.0168844880 5505.1179
|
|
|
|
|
7 -229.3935644095 0.868E-03 0.5816081397 0.0168595640 6117.0052
|
|
|
|
|
8 -229.3937410329 0.769E-03 0.5829103268 0.0168778716 6784.0326
|
|
|
|
|
9 -229.3939695166 0.770E-03 0.5838527585 0.0169167284 7358.4191
|
|
|
|
|
10 -229.3934995313 0.874E-03 0.5809707029 0.0168359971 7763.0890
|
|
|
|
|
11 -229.3931783480 0.854E-03 0.5785648275 0.0167928819 7810.2420
|
|
|
|
|
12 -229.3929424118 0.812E-03 0.5755924678 0.0167902475 8351.2980
|
|
|
|
|
13 -229.3928552461 0.751E-03 0.5749488315 0.0167753178 8524.3742
|
|
|
|
|
14 -229.3924274513 0.820E-03 0.5715620053 0.0167212249 9016.8488
|
|
|
|
|
15 -229.3921794015 0.803E-03 0.5707091300 0.0166612987 9486.2214
|
|
|
|
|
16 -229.3922955191 0.762E-03 0.5711325075 0.0166888815 9647.7902
|
|
|
|
|
17 -229.3921389429 0.733E-03 0.5697460392 0.0166750486 9657.4270
|
|
|
|
|
18 -229.3920663715 0.694E-03 0.5695146593 0.0166565748 10142.2764
|
|
|
|
|
19 -229.3919017067 0.678E-03 0.5686601922 0.0166269535 10640.4871
|
|
|
|
|
20 -229.3917547165 0.659E-03 0.5678642890 0.0165989176 11191.6886
|
|
|
|
|
21 -229.3920375401 0.689E-03 0.5701143125 0.0166318688 11416.3990
|
|
|
|
|
22 -229.3920262361 0.655E-03 0.5700295418 0.0166329063 11542.9973
|
|
|
|
|
23 -229.3919593319 0.629E-03 0.5697549727 0.0166193183 11704.0671
|
|
|
|
|
24 -229.3919650210 0.602E-03 0.5694947498 0.0166288659 11957.1552
|
|
|
|
|
25 -229.3920055773 0.578E-03 0.5699409258 0.0166287031 12149.6360
|
|
|
|
|
26 -229.3920964274 0.563E-03 0.5702833473 0.0166514372 12274.2400
|
|
|
|
|
27 -229.3921795727 0.548E-03 0.5707045032 0.0166673854 12750.0726
|
|
|
|
|
28 -229.3923063210 0.543E-03 0.5715031982 0.0166863623 13150.1237
|
|
|
|
|
29 -229.3924255576 0.538E-03 0.5724831948 0.0167006860 13537.2930
|
|
|
|
|
30 -229.3924672593 0.521E-03 0.5727045309 0.0167083297 13970.3514
|
|
|
|
|
31 -229.3923595667 0.510E-03 0.5721105492 0.0166906122 14156.2115
|
|
|
|
|
32 -229.3924416754 0.501E-03 0.5727592107 0.0166997713 14532.1349
|
|
|
|
|
33 -229.3924771427 0.486E-03 0.5728371665 0.0167087990 14762.1440
|
|
|
|
|
34 -229.3924143092 0.489E-03 0.5724687237 0.0166984072 15194.4660
|
|
|
|
|
35 -229.3924577982 0.477E-03 0.5723936590 0.0167145268 15406.7550
|
|
|
|
|
36 -229.3924137849 0.465E-03 0.5722737011 0.0167021178 15582.2949
|
|
|
|
|
37 -229.3923155025 0.463E-03 0.5715363408 0.0166890063 15798.3351
|
|
|
|
|
39 -229.3922432814 0.444E-03 0.5712519306 0.0166723857 16130.4680
|
|
|
|
|
40 -229.3922755364 0.434E-03 0.5713874937 0.0166791040 16146.2141
|
|
|
|
|
41 -229.3922594392 0.424E-03 0.5714049063 0.0166730605 16488.2140
|
|
|
|
|
42 -229.3922372255 0.414E-03 0.5710915946 0.0166738104 16876.8398
|
|
|
|
|
43 -229.3922603076 0.405E-03 0.5712329476 0.0166777564 17262.9381
|
|
|
|
|
44 -229.3921535468 0.410E-03 0.5704287264 0.0166626717 17521.0325
|
|
|
|
|
45 -229.3921612146 0.402E-03 0.5706414043 0.0166615783 17566.5561
|
|
|
|
|
46 -229.3921132847 0.396E-03 0.5702736093 0.0166556156 17769.3791
|
|
|
|
|
47 -229.3921011680 0.389E-03 0.5702861882 0.0166517876 18020.8171
|
|
|
|
|
48 -229.3920926121 0.381E-03 0.5701332713 0.0166528845 18211.7338
|
|
|
|
|
49 -229.3920738668 0.374E-03 0.5698962472 0.0166529739 18446.1140
|
|
|
|
|
50 -229.3920331801 0.375E-03 0.5696212280 0.0166467084 18541.4951
|
|
|
|
|
51 -229.3921290586 0.380E-03 0.5701525304 0.0166633866 18682.9202
|
|
|
|
|
52 -229.3921311239 0.373E-03 0.5702175335 0.0166632574 18843.5044
|
|
|
|
|
53 -229.3921328969 0.365E-03 0.5701621905 0.0166649412 19035.8802
|
|
|
|
|
54 -229.3921015546 0.363E-03 0.5699724901 0.0166585465 19225.6601
|
|
|
|
|
55 -229.3920967768 0.356E-03 0.5700703880 0.0166543456 19422.6260
|
|
|
|
|
56 -229.3920632494 0.352E-03 0.5698521151 0.0166490340 19586.4154
|
|
|
|
|
58 -229.3920505843 0.342E-03 0.5699735308 0.0166432693 19658.1815
|
|
|
|
|
59 -229.3920513869 0.336E-03 0.5700032653 0.0166426669 19852.8711
|
|
|
|
|
61 -229.3921841430 0.333E-03 0.5706420829 0.0166691676 19973.2501
|
|
|
|
|
62 -229.3922314117 0.331E-03 0.5709775099 0.0166761672 20063.8890
|
|
|
|
|
63 -229.3923191155 0.337E-03 0.5715394568 0.0166908100 20250.6870
|
|
|
|
|
64 -229.3923568729 0.334E-03 0.5718229925 0.0166953081 20493.6150
|
|
|
|
|
65 -229.3923219972 0.331E-03 0.5715168282 0.0166924533 20667.6836
|
|
|
|
|
67 -229.3923332922 0.320E-03 0.5716288485 0.0166937403 20845.8972
|
|
|
|
|
69 -229.3923433662 0.313E-03 0.5720014146 0.0166886108 20899.5067
|
|
|
|
|
70 -229.3923457721 0.309E-03 0.5719860799 0.0166891833 21110.7326
|
|
|
|
|
71 -229.3923265744 0.305E-03 0.5718146171 0.0166872172 21131.0103
|
|
|
|
|
72 -229.3923535546 0.302E-03 0.5722003848 0.0166871715 21342.4870
|
|
|
|
|
73 -229.3923266130 0.299E-03 0.5720872129 0.0166810139 21459.1778
|
|
|
|
|
74 -229.3924107476 0.306E-03 0.5726518718 0.0166943297 21508.8252
|
|
|
|
|
75 -229.3923846816 0.307E-03 0.5723378546 0.0166927966 21816.9781
|
|
|
|
|
77 -229.3924069918 0.299E-03 0.5726981831 0.0166912195 21892.9651
|
|
|
|
|
78 -229.3924024222 0.295E-03 0.5726506326 0.0166903954 22031.3393
|
|
|
|
|
79 -229.3923859790 0.292E-03 0.5725969813 0.0166865261 22179.8595
|
|
|
|
|
80 -229.3923264051 0.294E-03 0.5720928940 0.0166798082 22312.5601
|
|
|
|
|
81 -229.3923210123 0.291E-03 0.5721013673 0.0166781911 22571.0031
|
|
|
|
|
83 -229.3924581790 0.302E-03 0.5731175824 0.0166973457 22701.7910
|
|
|
|
|
84 -229.3924475778 0.298E-03 0.5729552148 0.0166977206 22734.1878
|
|
|
|
|
85 -229.3924450695 0.295E-03 0.5729309911 0.0166970293 22886.6872
|
|
|
|
|
86 -229.3924520559 0.291E-03 0.5728806989 0.0167003752 23093.7481
|
|
|
|
|
87 -229.3924296869 0.289E-03 0.5727336792 0.0166974981 23222.1578
|
|
|
|
|
88 -229.3924295138 0.285E-03 0.5727150451 0.0166976623 23376.6870
|
|
|
|
|
90 -229.3924625068 0.287E-03 0.5728457527 0.0167047007 23504.2641
|
|
|
|
|
91 -229.3924323583 0.285E-03 0.5726713594 0.0166993384 23632.6802
|
|
|
|
|
92 -229.3924827503 0.273E-03 0.5730263650 0.0167061928 23903.0681
|
|
|
|
|
95 -229.3924726850 0.270E-03 0.5729443850 0.0167047358 23907.5531
|
|
|
|
|
96 -229.3924300558 0.270E-03 0.5725806750 0.0166995512 24023.6122
|
|
|
|
|
97 -229.3924436856 0.268E-03 0.5726566900 0.0167014412 24179.5225
|
|
|
|
|
98 -229.3923971122 0.269E-03 0.5723672862 0.0166939379 24276.8873
|
|
|
|
|
100 -229.3923678605 0.266E-03 0.5719857685 0.0166941973 24303.0351
|
|
|
|
|
101 -229.3923803498 0.264E-03 0.5720554798 0.0166962052 24357.1661
|
|
|
|
|
103 -229.3923500339 0.260E-03 0.5719492600 0.0166899763 24532.0389
|
|
|
|
|
104 -229.3923505378 0.258E-03 0.5719271196 0.0166904858 24692.5219
|
|
|
|
|
105 -229.3923582823 0.255E-03 0.5719469855 0.0166923823 24841.8881
|
|
|
|
|
107 -229.3924157410 0.254E-03 0.5723873351 0.0166996871 24887.9814
|
|
|
|
|
108 -229.3923566265 0.258E-03 0.5719436768 0.0166916834 24899.0928
|
|
|
|
|
109 -229.3923621876 0.256E-03 0.5720770804 0.0166903207 24999.4561
|
|
|
|
|
110 -229.3923541529 0.254E-03 0.5720837066 0.0166881642 25111.7431
|
|
|
|
|
111 -229.3923551279 0.250E-03 0.5720224309 0.0166898660 25244.1811
|
|
|
|
|
112 -229.3923629649 0.248E-03 0.5720682394 0.0166909547 25277.9960
|
|
|
|
|
113 -229.3923503113 0.246E-03 0.5719881467 0.0166887365 25403.0942
|
|
|
|
|
114 -229.3923352668 0.244E-03 0.5718082309 0.0166881583 25569.0584
|
|
|
|
|
115 -229.3923265706 0.242E-03 0.5717638204 0.0166865563 25663.2291
|
|
|
|
|
118 -229.3923470924 0.238E-03 0.5719516329 0.0166882526 25768.6444
|
|
|
|
|
119 -229.3923555365 0.236E-03 0.5720160897 0.0166891114 25800.7372
|
|
|
|
|
120 -229.3923833947 0.235E-03 0.5722565466 0.0166921992 25965.2490
|
|
|
|
|
121 -229.3923810380 0.234E-03 0.5722854788 0.0166908043 26003.6212
|
|
|
|
|
122 -229.3924070979 0.233E-03 0.5724696425 0.0166947504 26081.9622
|
|
|
|
|
123 -229.3923807447 0.227E-03 0.5724251703 0.0166872886 26250.2550
|
|
|
|
|
124 -229.3924306029 0.231E-03 0.5726999915 0.0166965727 26382.4475
|
|
|
|
|
125 -229.3924620262 0.231E-03 0.5728094282 0.0167041497 26523.2070
|
|
|
|
|
126 -229.3924599867 0.229E-03 0.5727819768 0.0167041690 26692.3603
|
|
|
|
|
127 -229.3924753720 0.228E-03 0.5729120516 0.0167061698 26724.3613
|
|
|
|
|
128 -229.3924832205 0.226E-03 0.5729424919 0.0167076471 26905.3880
|
|
|
|
|
131 -229.3925406265 0.223E-03 0.5733469487 0.0167158380 27006.6541
|
|
|
|
|
132 -229.3925543115 0.227E-03 0.5734926977 0.0167169767 27051.9647
|
|
|
|
|
133 -229.3925317437 0.227E-03 0.5733682878 0.0167130309 27064.6731
|
|
|
|
|
134 -229.3925135047 0.226E-03 0.5732466871 0.0167103781 27195.2101
|
|
|
|
|
135 -229.3925363517 0.225E-03 0.5733215563 0.0167157055 27203.8294
|
|
|
|
|
136 -229.3925433084 0.224E-03 0.5733546209 0.0167170981 27359.1188
|
|
|
|
|
137 -229.3925248920 0.223E-03 0.5732455801 0.0167136853 27493.7581
|
|
|
|
|
138 -229.3925087837 0.222E-03 0.5731366138 0.0167111433 27609.6854
|
|
|
|
|
139 -229.3925122995 0.220E-03 0.5731481183 0.0167117297 27648.2173
|
|
|
|
|
141 -229.3924495240 0.222E-03 0.5726903053 0.0167027689 27745.6570
|
|
|
|
|
142 -229.3924276953 0.221E-03 0.5725175657 0.0166999421 27864.6265
|
|
|
|
|
143 -229.3924244207 0.218E-03 0.5725546690 0.0166983364 27980.7995
|
|
|
|
|
144 -229.3924523907 0.219E-03 0.5726895699 0.0167039452 28063.2243
|
|
|
|
|
145 -229.3924496712 0.217E-03 0.5726574820 0.0167037791 28115.3181
|
|
|
|
|
146 -229.3924709862 0.217E-03 0.5728135329 0.0167064925 28237.3600
|
|
|
|
|
147 -229.3924535446 0.216E-03 0.5726838267 0.0167040349 28317.7662
|
|
|
|
|
148 -229.3924636899 0.215E-03 0.5728077007 0.0167046047 28416.2439
|
|
|
|
|
149 -229.3924968561 0.216E-03 0.5730563696 0.0167094627 28507.8320
|
|
|
|
|
150 -229.3924986951 0.214E-03 0.5730588884 0.0167101903 28590.5890
|
|
|
|
|
151 -229.3925097055 0.213E-03 0.5731530939 0.0167117186 28623.5087
|
|
|
|
|
152 -229.3925449334 0.211E-03 0.5733049749 0.0167192651 28838.2625
|
|
|
|
|
153 -229.3925381764 0.209E-03 0.5732511682 0.0167183673 28905.5991
|
|
|
|
|
154 -229.3925460784 0.208E-03 0.5733472583 0.0167187023 29035.5853
|
|
|
|
|
155 -229.3925343685 0.207E-03 0.5732836376 0.0167165387 29144.1080
|
|
|
|
|
156 -229.3925315166 0.206E-03 0.5733231126 0.0167148385 29256.8681
|
|
|
|
|
157 -229.3925065756 0.206E-03 0.5731189736 0.0167117737 29350.5589
|
|
|
|
|
158 -229.3925125200 0.205E-03 0.5731243157 0.0167132738 29394.8951
|
|
|
|
|
159 -229.3925338497 0.205E-03 0.5733147315 0.0167157107 29505.2922
|
|
|
|
|
160 -229.3925540113 0.204E-03 0.5734324293 0.0167190736 29607.7400
|
|
|
|
|
161 -229.3925607810 0.203E-03 0.5734486556 0.0167206936 29629.2340
|
|
|
|
|
162 -229.3925653171 0.201E-03 0.5734818003 0.0167217733 29700.2718
|
|
|
|
|
163 -229.3925919640 0.202E-03 0.5736466464 0.0167260346 29837.3379
|
|
|
|
|
165 -229.3925841665 0.200E-03 0.5735204343 0.0167266647 29976.0470
|
|
|
|
|
167 -229.3925889054 0.198E-03 0.5735584397 0.0167274373 30055.2041
|
|
|
|
|
168 -229.3925909575 0.197E-03 0.5735614000 0.0167282893 30122.1923
|
|
|
|
|
169 -229.3926007236 0.196E-03 0.5736532770 0.0167291120 30277.7553
|
|
|
|
|
170 -229.3926191742 0.196E-03 0.5737344775 0.0167331529 30395.7452
|
|
|
|
|
171 -229.3926111502 0.195E-03 0.5737190415 0.0167312217 30476.5421
|
|
|
|
|
172 -229.3925993369 0.194E-03 0.5736141661 0.0167299576 30601.2287
|
|
|
|
|
173 -229.3925939566 0.193E-03 0.5735533304 0.0167295770 30633.2931
|
|
|
|
|
174 -229.3925823417 0.189E-03 0.5734470944 0.0167280488 30738.0260
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 44.198757 GB ] [ VIRT MEM : 65.512421 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 191826.555084 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 41916441
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 44.198757 GB ] [ VIRT MEM : 65.512421 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 191826.646813 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 41916441
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8746074536471008
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 41943040
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.29725780
|
|
|
|
|
# PT2 -0.09532454 0.00018853
|
|
|
|
|
# rPT2 -0.09375618 0.00018543
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.39258234 0.00018853
|
|
|
|
|
# E+rPT2 -229.39101398 0.00018543
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 41943040
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 1.102681654182722E-002
|
|
|
|
|
E = -229.297257799863
|
|
|
|
|
Variance = 0.573447094396400
|
|
|
|
|
PT norm = 0.129336958513036
|
|
|
|
|
PT2 = -9.532454184090830E-002
|
|
|
|
|
rPT2 = -9.375618381917265E-002
|
|
|
|
|
E+PT2 = -229.392582341704 +/- 1.885337918234108E-004
|
|
|
|
|
E+rPT2 = -229.391013983682 +/- 1.854318783070786E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.084180583003
|
|
|
|
|
Vee = 238.597348232651
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 229.081344711537
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.0975 -229.40469618
|
|
|
|
|
-0.1000 -229.40325368
|
|
|
|
|
-0.1016 -229.40196189
|
|
|
|
|
-0.1028 -229.40197082
|
|
|
|
|
-0.1040 -229.40222647
|
|
|
|
|
-0.1065 -229.40214738
|
|
|
|
|
-0.1110 -229.40386532
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 3519180
|
|
|
|
|
* Number of unique alpha determinants 3516401
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 46.274094 GB ] [ VIRT MEM : 60.520721 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 228455.358979 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 83886080
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 121.6463284976780
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -229.2972578000 0.011027 0.163E-02
|
|
|
|
|
2 -229.3055527657 0.012981 0.220E-03
|
|
|
|
|
3 -229.3058229751 0.013060 0.311E-04
|
|
|
|
|
4 -229.3058711559 0.013081 0.158E-05
|
|
|
|
|
5 -229.3058767024 0.013020 0.455E-06
|
|
|
|
|
6 -229.3058778465 0.012955 0.101E-06
|
|
|
|
|
7 -229.3058781835 0.012908 0.195E-07
|
|
|
|
|
8 -229.3058782514 0.012892 0.341E-08
|
|
|
|
|
9 -229.3058782627 0.012888 0.631E-09
|
|
|
|
|
10 -229.3058782648 0.012888 0.118E-09
|
|
|
|
|
11 -229.3058782652 0.012889 0.196E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 131.184925 GB ] [ VIRT MEM : 156.612015 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 635775.823291 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 45.559883 GB ] [ VIRT MEM : 59.734554 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 635784.446717 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -229.3058782651829
|
|
|
|
|
* S^2 of state 1 0.1288880389911694E-01
|
|
|
|
|
* Saved determinants 83886080
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 43.586704 GB ] [ VIRT MEM : 52.643082 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 636699.693013 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 83839970
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 43.586704 GB ] [ VIRT MEM : 52.643082 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 636699.871824 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 83839970
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
* PT2 Energy denominator -229.3058782651829
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 56.242596 GB ] [ VIRT MEM : 63.427586 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 636767.041630 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 83839970
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 56.242596 GB ] [ VIRT MEM : 63.427586 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 636767.214374 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 83839970
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
* Number of tasks 84553408
|
|
|
|
|
* Number of fragmented tasks 16496
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 26.56876223497093
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -229.3929985110 0.159E-02 0.5224788853 0.0153227404 6367.4359
|
|
|
|
|
4 -229.3926983692 0.114E-02 0.5225627748 0.0152183134 7859.7897
|
|
|
|
|
5 -229.3919250263 0.123E-02 0.5186869612 0.0150698259 9314.9996
|
|
|
|
|
6 -229.3928468969 0.125E-02 0.5258896444 0.0151904922 10699.6195
|
|
|
|
|
7 -229.3935508928 0.130E-02 0.5311059331 0.0152908388 11895.4863
|
|
|
|
|
8 -229.3930582917 0.123E-02 0.5285241919 0.0151983484 13176.8058
|
|
|
|
|
9 -229.3933163640 0.116E-02 0.5310198989 0.0152162020 14370.8033
|
|
|
|
|
10 -229.3933362318 0.101E-02 0.5315109908 0.0152146141 14651.5722
|
|
|
|
|
11 -229.3935784945 0.932E-03 0.5333038090 0.0152460629 15086.7616
|
|
|
|
|
12 -229.3945346209 0.133E-02 0.5390205162 0.0154094500 15978.6589
|
|
|
|
|
13 -229.3943936502 0.123E-02 0.5382614694 0.0153838238 16424.4568
|
|
|
|
|
14 -229.3944892523 0.114E-02 0.5388337679 0.0154000825 17322.7497
|
|
|
|
|
15 -229.3942245118 0.109E-02 0.5371805523 0.0153583336 18206.9484
|
|
|
|
|
16 -229.3946682623 0.117E-02 0.5405999373 0.0154178419 18423.2949
|
|
|
|
|
17 -229.3948651552 0.112E-02 0.5414701027 0.0154555672 18622.2517
|
|
|
|
|
18 -229.3951121068 0.108E-02 0.5428468992 0.0155027154 19350.6953
|
|
|
|
|
19 -229.3948928700 0.103E-02 0.5417921860 0.0154610233 20468.7014
|
|
|
|
|
20 -229.3948317913 0.980E-03 0.5418294690 0.0154377087 21561.2106
|
|
|
|
|
21 -229.3950112406 0.949E-03 0.5429318152 0.0154698444 21680.9626
|
|
|
|
|
22 -229.3951873721 0.928E-03 0.5440478065 0.0154981343 22126.8745
|
|
|
|
|
23 -229.3952321813 0.887E-03 0.5443703011 0.0155046626 22447.8486
|
|
|
|
|
24 -229.3949080499 0.910E-03 0.5421747050 0.0154542944 22960.6764
|
|
|
|
|
25 -229.3947696012 0.870E-03 0.5410169853 0.0154399098 23381.0759
|
|
|
|
|
26 -229.3946974259 0.839E-03 0.5402905907 0.0154340502 23689.6238
|
|
|
|
|
27 -229.3947188356 0.807E-03 0.5402484470 0.0154409055 24595.2464
|
|
|
|
|
28 -229.3945908663 0.781E-03 0.5390162697 0.0154307757 25386.1316
|
|
|
|
|
29 -229.3945125869 0.758E-03 0.5384020404 0.0154196855 26149.8551
|
|
|
|
|
30 -229.3946280233 0.741E-03 0.5391445955 0.0154364438 26904.4673
|
|
|
|
|
31 -229.3945166257 0.725E-03 0.5385697126 0.0154151799 27193.4251
|
|
|
|
|
32 -229.3942719001 0.742E-03 0.5370743904 0.0153738277 27972.2610
|
|
|
|
|
33 -229.3942228677 0.721E-03 0.5368770163 0.0153647463 28341.8058
|
|
|
|
|
34 -229.3940431811 0.722E-03 0.5359191191 0.0153320284 29257.4903
|
|
|
|
|
35 -229.3940617424 0.693E-03 0.5358089327 0.0153410030 29677.2885
|
|
|
|
|
36 -229.3941085744 0.675E-03 0.5361355521 0.0153482890 30034.0627
|
|
|
|
|
37 -229.3941489903 0.658E-03 0.5362929502 0.0153566954 30371.1405
|
|
|
|
|
38 -229.3940663080 0.645E-03 0.5352921701 0.0153549891 30574.7375
|
|
|
|
|
39 -229.3939855185 0.634E-03 0.5347414326 0.0153415254 30971.4533
|
|
|
|
|
40 -229.3940348915 0.623E-03 0.5348914958 0.0153537612 31471.9963
|
|
|
|
|
41 -229.3940575571 0.607E-03 0.5350758181 0.0153556716 32072.9980
|
|
|
|
|
42 -229.3940888979 0.594E-03 0.5353695568 0.0153588324 32834.2365
|
|
|
|
|
43 -229.3939799230 0.590E-03 0.5346615732 0.0153410251 33566.8674
|
|
|
|
|
44 -229.3940576035 0.583E-03 0.5349503882 0.0153599589 33723.9835
|
|
|
|
|
45 -229.3940006545 0.572E-03 0.5345808593 0.0153504950 34139.9645
|
|
|
|
|
46 -229.3940152998 0.560E-03 0.5348545003 0.0153490595 34392.1026
|
|
|
|
|
47 -229.3940061761 0.548E-03 0.5345581721 0.0153541209 35050.7154
|
|
|
|
|
48 -229.3940119590 0.537E-03 0.5345278215 0.0153562555 35263.2451
|
|
|
|
|
49 -229.3940090202 0.526E-03 0.5344940241 0.0153560105 35665.8443
|
|
|
|
|
50 -229.3939832757 0.510E-03 0.5344630785 0.0153489275 36095.2806
|
|
|
|
|
51 -229.3939226176 0.504E-03 0.5340268877 0.0153397153 36518.0055
|
|
|
|
|
52 -229.3939201640 0.494E-03 0.5341563174 0.0153361702 36800.5294
|
|
|
|
|
53 -229.3938947384 0.485E-03 0.5340357716 0.0153307942 36971.0001
|
|
|
|
|
54 -229.3938719935 0.476E-03 0.5338506542 0.0153270883 37358.2834
|
|
|
|
|
55 -229.3938576781 0.459E-03 0.5339355348 0.0153195256 37595.4474
|
|
|
|
|
56 -229.3938592522 0.451E-03 0.5342042430 0.0153139647 37921.8694
|
|
|
|
|
57 -229.3938035927 0.446E-03 0.5337838183 0.0153066777 37999.1584
|
|
|
|
|
58 -229.3937529546 0.442E-03 0.5334185829 0.0152998570 38286.6160
|
|
|
|
|
59 -229.3937674637 0.434E-03 0.5334267922 0.0153038587 38546.5447
|
|
|
|
|
60 -229.3937582395 0.427E-03 0.5333370045 0.0153037705 38617.8028
|
|
|
|
|
61 -229.3937543929 0.420E-03 0.5333060643 0.0153028217 38939.3815
|
|
|
|
|
62 -229.3936730041 0.412E-03 0.5326835212 0.0152927398 39162.1325
|
|
|
|
|
63 -229.3935919719 0.413E-03 0.5320815851 0.0152816057 39651.3022
|
|
|
|
|
64 -229.3935701348 0.408E-03 0.5319487331 0.0152774746 39921.1697
|
|
|
|
|
66 -229.3935596241 0.396E-03 0.5319581629 0.0152739367 39975.7252
|
|
|
|
|
67 -229.3935486799 0.391E-03 0.5319527994 0.0152705081 40184.7358
|
|
|
|
|
68 -229.3935460574 0.386E-03 0.5318852186 0.0152712901 40462.3819
|
|
|
|
|
69 -229.3936146155 0.386E-03 0.5323000459 0.0152827357 40863.2548
|
|
|
|
|
70 -229.3935573402 0.385E-03 0.5318859603 0.0152749197 41193.8375
|
|
|
|
|
71 -229.3935092728 0.382E-03 0.5316273149 0.0152662120 41241.6286
|
|
|
|
|
72 -229.3934837583 0.378E-03 0.5315040659 0.0152616033 41379.4127
|
|
|
|
|
73 -229.3935144884 0.374E-03 0.5317186749 0.0152660249 41483.7826
|
|
|
|
|
74 -229.3935136208 0.369E-03 0.5318878517 0.0152615607 41936.4543
|
|
|
|
|
75 -229.3935632566 0.368E-03 0.5322264351 0.0152692550 42116.6840
|
|
|
|
|
76 -229.3935362193 0.364E-03 0.5320948880 0.0152635961 42332.1765
|
|
|
|
|
77 -229.3935427480 0.359E-03 0.5321867372 0.0152631998 42686.6855
|
|
|
|
|
78 -229.3935228071 0.355E-03 0.5321075262 0.0152583970 43002.1546
|
|
|
|
|
79 -229.3935105580 0.351E-03 0.5320005517 0.0152575405 43259.0003
|
|
|
|
|
80 -229.3935564464 0.350E-03 0.5322104225 0.0152676211 43464.6785
|
|
|
|
|
81 -229.3935734226 0.346E-03 0.5325260559 0.0152657356 43693.0087
|
|
|
|
|
82 -229.3935738833 0.344E-03 0.5325468582 0.0152646834 43936.6865
|
|
|
|
|
83 -229.3935493902 0.341E-03 0.5323123603 0.0152624932 44359.6916
|
|
|
|
|
84 -229.3934921646 0.342E-03 0.5318810608 0.0152546843 44365.6476
|
|
|
|
|
85 -229.3935006949 0.338E-03 0.5319259434 0.0152565261 44632.4975
|
|
|
|
|
86 -229.3934588048 0.336E-03 0.5316096727 0.0152504561 44901.9096
|
|
|
|
|
87 -229.3934597131 0.333E-03 0.5315894237 0.0152510270 45264.4304
|
|
|
|
|
88 -229.3934731005 0.329E-03 0.5317672040 0.0152511206 45570.0416
|
|
|
|
|
90 -229.3934886409 0.326E-03 0.5318612494 0.0152538010 45889.2608
|
|
|
|
|
91 -229.3935126378 0.325E-03 0.5319086958 0.0152610662 46010.7388
|
|
|
|
|
92 -229.3935104488 0.322E-03 0.5318876783 0.0152605488 46249.3092
|
|
|
|
|
93 -229.3935146595 0.318E-03 0.5319005713 0.0152614508 46478.0450
|
|
|
|
|
94 -229.3935353061 0.316E-03 0.5319974330 0.0152664317 46546.5696
|
|
|
|
|
95 -229.3934833893 0.317E-03 0.5316534200 0.0152583564 46642.8404
|
|
|
|
|
96 -229.3934865817 0.313E-03 0.5316576376 0.0152590925 46845.2456
|
|
|
|
|
97 -229.3934640142 0.311E-03 0.5315551400 0.0152549925 47149.0390
|
|
|
|
|
98 -229.3934761862 0.308E-03 0.5316590430 0.0152565003 47253.5143
|
|
|
|
|
100 -229.3935297587 0.305E-03 0.5320355458 0.0152643669 47452.3945
|
|
|
|
|
101 -229.3935184051 0.303E-03 0.5319789689 0.0152624050 47543.6167
|
|
|
|
|
103 -229.3935676954 0.300E-03 0.5322693815 0.0152710286 47852.0435
|
|
|
|
|
104 -229.3935437145 0.298E-03 0.5320548910 0.0152686583 48162.0024
|
|
|
|
|
105 -229.3935197888 0.296E-03 0.5319068571 0.0152645526 48458.1648
|
|
|
|
|
107 -229.3934713565 0.293E-03 0.5315648169 0.0152571724 48578.3972
|
|
|
|
|
108 -229.3934343232 0.293E-03 0.5313450771 0.0152507417 48585.5575
|
|
|
|
|
109 -229.3933695218 0.286E-03 0.5308883886 0.0152422815 48768.9133
|
|
|
|
|
110 -229.3933713796 0.283E-03 0.5309509939 0.0152414119 48966.5247
|
|
|
|
|
111 -229.3933839792 0.281E-03 0.5310485969 0.0152428755 49198.0600
|
|
|
|
|
112 -229.3933903647 0.279E-03 0.5310772922 0.0152442028 49265.2337
|
|
|
|
|
113 -229.3934083011 0.277E-03 0.5312017381 0.0152466570 49566.2814
|
|
|
|
|
114 -229.3933974415 0.275E-03 0.5311090110 0.0152453922 49816.2453
|
|
|
|
|
115 -229.3934241586 0.273E-03 0.5312903628 0.0152496417 50013.6284
|
|
|
|
|
116 -229.3934125358 0.271E-03 0.5312902506 0.0152462088 50020.2375
|
|
|
|
|
117 -229.3933775140 0.271E-03 0.5310760865 0.0152401027 50059.5754
|
|
|
|
|
118 -229.3934014412 0.270E-03 0.5312766383 0.0152432545 50217.3305
|
|
|
|
|
119 -229.3934140496 0.268E-03 0.5313852515 0.0152445290 50305.5099
|
|
|
|
|
120 -229.3934167817 0.266E-03 0.5314572156 0.0152438411 50600.8953
|
|
|
|
|
121 -229.3934036238 0.264E-03 0.5314718623 0.0152390076 50627.4227
|
|
|
|
|
122 -229.3933638972 0.265E-03 0.5312282528 0.0152326739 50832.4047
|
|
|
|
|
123 -229.3933593211 0.263E-03 0.5311804802 0.0152319270 51140.3713
|
|
|
|
|
124 -229.3933921613 0.263E-03 0.5313449155 0.0152381056 51421.6613
|
|
|
|
|
125 -229.3933886739 0.260E-03 0.5312836415 0.0152383949 51692.0110
|
|
|
|
|
126 -229.3934219584 0.261E-03 0.5314960584 0.0152438226 51966.4048
|
|
|
|
|
127 -229.3934669179 0.262E-03 0.5318389780 0.0152496976 52072.3684
|
|
|
|
|
128 -229.3934439647 0.261E-03 0.5316921380 0.0152461645 52339.6308
|
|
|
|
|
129 -229.3934705517 0.261E-03 0.5318764809 0.0152500583 52400.2742
|
|
|
|
|
131 -229.3934490949 0.257E-03 0.5317358953 0.0152464676 52660.4285
|
|
|
|
|
132 -229.3934388577 0.251E-03 0.5316449125 0.0152447430 52669.0329
|
|
|
|
|
133 -229.3934089314 0.251E-03 0.5314205135 0.0152404505 52779.7256
|
|
|
|
|
134 -229.3934147551 0.249E-03 0.5314635336 0.0152410801 52979.7000
|
|
|
|
|
135 -229.3934181595 0.247E-03 0.5314919708 0.0152417240 53070.3182
|
|
|
|
|
136 -229.3934377028 0.246E-03 0.5315791375 0.0152459590 53400.0528
|
|
|
|
|
137 -229.3934586108 0.245E-03 0.5316796860 0.0152498898 53566.2578
|
|
|
|
|
138 -229.3934569548 0.243E-03 0.5316533711 0.0152503694 53796.8566
|
|
|
|
|
139 -229.3934629509 0.242E-03 0.5316983724 0.0152508626 53854.6130
|
|
|
|
|
140 -229.3934548927 0.240E-03 0.5316367325 0.0152497746 53921.7996
|
|
|
|
|
141 -229.3934238046 0.240E-03 0.5314597937 0.0152442269 54065.1588
|
|
|
|
|
142 -229.3934447803 0.240E-03 0.5315227204 0.0152491572 54270.8299
|
|
|
|
|
143 -229.3934520245 0.238E-03 0.5315726969 0.0152500725 54511.5946
|
|
|
|
|
144 -229.3934664285 0.237E-03 0.5316439393 0.0152529506 54684.8403
|
|
|
|
|
145 -229.3934465770 0.236E-03 0.5315508705 0.0152489628 54745.6416
|
|
|
|
|
146 -229.3934192869 0.236E-03 0.5314077795 0.0152436983 54925.7275
|
|
|
|
|
147 -229.3934038407 0.235E-03 0.5313466613 0.0152405722 55201.8026
|
|
|
|
|
148 -229.3934143545 0.234E-03 0.5313823325 0.0152429369 55372.2363
|
|
|
|
|
149 -229.3933976759 0.233E-03 0.5313152408 0.0152394282 55585.5214
|
|
|
|
|
150 -229.3933730240 0.233E-03 0.5311751185 0.0152350610 55623.1434
|
|
|
|
|
151 -229.3933932011 0.232E-03 0.5313417082 0.0152376783 55816.8673
|
|
|
|
|
152 -229.3934279452 0.233E-03 0.5315696690 0.0152431327 56041.8454
|
|
|
|
|
153 -229.3934249030 0.231E-03 0.5315401667 0.0152429139 56284.4115
|
|
|
|
|
154 -229.3934399997 0.230E-03 0.5316693412 0.0152446138 56522.3530
|
|
|
|
|
155 -229.3934264999 0.229E-03 0.5315652791 0.0152427251 56811.5545
|
|
|
|
|
156 -229.3934292987 0.228E-03 0.5315473227 0.0152438652 56978.8385
|
|
|
|
|
157 -229.3934301428 0.226E-03 0.5315723560 0.0152435039 57157.1226
|
|
|
|
|
158 -229.3934073992 0.226E-03 0.5314116892 0.0152401794 57257.7241
|
|
|
|
|
159 -229.3934029732 0.224E-03 0.5312951904 0.0152420670 57455.1644
|
|
|
|
|
160 -229.3933961607 0.223E-03 0.5312458512 0.0152408348 57742.3794
|
|
|
|
|
162 -229.3933825176 0.221E-03 0.5311788629 0.0152382279 57836.7547
|
|
|
|
|
163 -229.3933992238 0.220E-03 0.5312955820 0.0152403961 58074.3204
|
|
|
|
|
164 -229.3933738896 0.220E-03 0.5311361592 0.0152363641 58075.6778
|
|
|
|
|
165 -229.3933385543 0.221E-03 0.5308979378 0.0152306893 58334.2167
|
|
|
|
|
167 -229.3933923786 0.223E-03 0.5311863096 0.0152410828 58524.1406
|
|
|
|
|
168 -229.3934024494 0.222E-03 0.5312837254 0.0152422303 58651.2683
|
|
|
|
|
169 -229.3933800227 0.222E-03 0.5311522066 0.0152385185 58919.0216
|
|
|
|
|
170 -229.3933647721 0.221E-03 0.5310703206 0.0152354946 59162.5223
|
|
|
|
|
171 -229.3933768694 0.220E-03 0.5311646087 0.0152368848 59352.0514
|
|
|
|
|
172 -229.3933901276 0.218E-03 0.5312411566 0.0152388992 59686.5375
|
|
|
|
|
174 -229.3933689661 0.217E-03 0.5311364925 0.0152348680 59907.0520
|
|
|
|
|
175 -229.3933664881 0.216E-03 0.5310588766 0.0152358611 60140.7694
|
|
|
|
|
176 -229.3933855663 0.215E-03 0.5311491531 0.0152400074 60300.5191
|
|
|
|
|
177 -229.3933590728 0.216E-03 0.5309870916 0.0152355870 60447.3665
|
|
|
|
|
178 -229.3933753547 0.215E-03 0.5311095574 0.0152380342 60477.2292
|
|
|
|
|
179 -229.3933567443 0.215E-03 0.5310034270 0.0152346586 60588.8305
|
|
|
|
|
180 -229.3933911930 0.216E-03 0.5312336859 0.0152402108 60647.5927
|
|
|
|
|
181 -229.3934178493 0.212E-03 0.5314890567 0.0152427672 60914.4239
|
|
|
|
|
182 -229.3934467590 0.212E-03 0.5316961811 0.0152468235 61109.9198
|
|
|
|
|
183 -229.3934328545 0.212E-03 0.5316132973 0.0152443876 61146.0456
|
|
|
|
|
184 -229.3934443611 0.211E-03 0.5317131134 0.0152456447 61154.0314
|
|
|
|
|
185 -229.3934369320 0.210E-03 0.5316715600 0.0152441097 61213.4728
|
|
|
|
|
186 -229.3934297014 0.209E-03 0.5315979964 0.0152434910 61366.7194
|
|
|
|
|
187 -229.3934456274 0.208E-03 0.5317058650 0.0152458878 61437.5375
|
|
|
|
|
188 -229.3934383109 0.207E-03 0.5316027682 0.0152460444 61610.7154
|
|
|
|
|
189 -229.3934690329 0.207E-03 0.5318218754 0.0152503626 61721.8581
|
|
|
|
|
190 -229.3934882013 0.207E-03 0.5319831310 0.0152527901 61931.0709
|
|
|
|
|
191 -229.3935006922 0.206E-03 0.5320561635 0.0152553046 62114.3299
|
|
|
|
|
192 -229.3935319359 0.208E-03 0.5322585539 0.0152606688 62273.1674
|
|
|
|
|
193 -229.3935305278 0.207E-03 0.5322169275 0.0152609517 62444.1394
|
|
|
|
|
194 -229.3935337635 0.206E-03 0.5322218458 0.0152619243 62664.7004
|
|
|
|
|
195 -229.3935002368 0.207E-03 0.5319963949 0.0152567493 62807.9247
|
|
|
|
|
196 -229.3934999492 0.206E-03 0.5319488635 0.0152577633 62882.8759
|
|
|
|
|
197 -229.3935221601 0.206E-03 0.5320563759 0.0152623572 63025.3803
|
|
|
|
|
198 -229.3935510724 0.204E-03 0.5321556086 0.0152690862 63184.3816
|
|
|
|
|
199 -229.3935620893 0.203E-03 0.5321879719 0.0152717838 63248.3757
|
|
|
|
|
201 -229.3935566344 0.202E-03 0.5321216134 0.0152715285 63438.0765
|
|
|
|
|
202 -229.3935480964 0.201E-03 0.5320621399 0.0152702489 63494.8164
|
|
|
|
|
203 -229.3935418597 0.200E-03 0.5320175158 0.0152691705 63780.3655
|
|
|
|
|
206 -229.3935447664 0.197E-03 0.5320132280 0.0152704302 63892.8744
|
|
|
|
|
207 -229.3935320057 0.197E-03 0.5319190566 0.0152686237 64132.2204
|
|
|
|
|
208 -229.3935256203 0.196E-03 0.5318770183 0.0152676722 64184.6725
|
|
|
|
|
209 -229.3935412319 0.196E-03 0.5319939578 0.0152699089 64241.5255
|
|
|
|
|
210 -229.3935395852 0.195E-03 0.5319626692 0.0152699710 64305.1927
|
|
|
|
|
211 -229.3935246759 0.194E-03 0.5318533075 0.0152679009 64310.2501
|
|
|
|
|
212 -229.3935204094 0.194E-03 0.5318510652 0.0152667945 64471.8744
|
|
|
|
|
213 -229.3935414322 0.191E-03 0.5320427783 0.0152687034 64510.9664
|
|
|
|
|
214 -229.3935358144 0.190E-03 0.5319925171 0.0152680872 64662.2645
|
|
|
|
|
215 -229.3935267157 0.189E-03 0.5319337881 0.0152665782 64889.9295
|
|
|
|
|
216 -229.3935179634 0.189E-03 0.5318642424 0.0152653050 65080.0904
|
|
|
|
|
217 -229.3935302763 0.188E-03 0.5319163391 0.0152679645 65230.3857
|
|
|
|
|
218 -229.3935077228 0.189E-03 0.5317727201 0.0152641645 65424.4548
|
|
|
|
|
220 -229.3935256953 0.188E-03 0.5318478774 0.0152679918 65568.0535
|
|
|
|
|
221 -229.3935115193 0.187E-03 0.5317517441 0.0152656261 65762.9154
|
|
|
|
|
222 -229.3935095449 0.186E-03 0.5317389727 0.0152654987 65808.2645
|
|
|
|
|
223 -229.3935014887 0.185E-03 0.5316147664 0.0152662325 65890.2575
|
|
|
|
|
224 -229.3935020027 0.184E-03 0.5315826935 0.0152672621 66101.6274
|
|
|
|
|
226 -229.3934805331 0.183E-03 0.5314105539 0.0152645334 66316.4944
|
|
|
|
|
227 -229.3934928637 0.183E-03 0.5314987598 0.0152664165 66411.2378
|
|
|
|
|
228 -229.3934892855 0.182E-03 0.5314793828 0.0152657279 66603.7966
|
|
|
|
|
229 -229.3934928302 0.181E-03 0.5314908811 0.0152666021 66884.5948
|
|
|
|
|
230 -229.3934957708 0.180E-03 0.5315326947 0.0152667132 66933.5854
|
|
|
|
|
231 -229.3934975579 0.179E-03 0.5315464218 0.0152668523 67121.8785
|
|
|
|
|
232 -229.3935068477 0.179E-03 0.5316338796 0.0152680258 67309.6044
|
|
|
|
|
234 -229.3935024847 0.177E-03 0.5316220775 0.0152668073 67468.5747
|
|
|
|
|
235 -229.3935120470 0.177E-03 0.5316706420 0.0152685117 67581.0735
|
|
|
|
|
236 -229.3935245976 0.177E-03 0.5317509655 0.0152704862 67619.2371
|
|
|
|
|
237 -229.3935419652 0.176E-03 0.5319403209 0.0152712822 67829.9328
|
|
|
|
|
239 -229.3935261097 0.175E-03 0.5318497450 0.0152683846 67833.0986
|
|
|
|
|
240 -229.3935197414 0.174E-03 0.5317942156 0.0152676768 68055.9648
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 57.506832 GB ] [ VIRT MEM : 65.316864 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 705143.664667 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 83839970
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 57.506832 GB ] [ VIRT MEM : 65.316864 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 705143.844708 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 83839970
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8847312584266757
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 83886080
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -229.30587827
|
|
|
|
|
# PT2 -0.08764148 0.00017438
|
|
|
|
|
# rPT2 -0.08632352 0.00017176
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -229.39351974 0.00017438
|
|
|
|
|
# E+rPT2 -229.39220178 0.00017176
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 83886080
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 1.288880389911694E-002
|
|
|
|
|
E = -229.305878265183
|
|
|
|
|
Variance = 0.531794215622406
|
|
|
|
|
PT norm = 0.123562440774712
|
|
|
|
|
PT2 = -8.764147625759455E-002
|
|
|
|
|
rPT2 = -8.632351670684708E-002
|
|
|
|
|
E+PT2 = -229.393519741440 +/- 1.743779298156153E-004
|
|
|
|
|
E+rPT2 = -229.392201781890 +/- 1.717556205180794E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 161.108229838952
|
|
|
|
|
Ven = -858.086742057003
|
|
|
|
|
Vee = 238.574861874165
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 229.097772078703
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.0938 -229.40599695
|
|
|
|
|
-0.0975 -229.40564140
|
|
|
|
|
-0.1000 -229.40497607
|
|
|
|
|
-0.1016 -229.40424598
|
|
|
|
|
-0.1028 -229.40399339
|
|
|
|
|
-0.1040 -229.40390562
|
|
|
|
|
-0.1065 -229.40364070
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 4814400
|
|
|
|
|
* Number of unique alpha determinants 4744451
|
