2971 lines
164 KiB
Plaintext
2971 lines
164 KiB
Plaintext
|
Date: 15/02/2021 08:54:17
|
||
|
|
===============
|
||
|
|
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 : CBD_D2h
|
||
|
|
|
||
|
|
|
||
|
|
Task server running : tcp://172.28.1.32:41279
|
||
|
|
* mo_num 276
|
||
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.000946 s ] [ CPU TIME: 1.844401 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.002716 s ] [ CPU TIME: 1.950824 s ] <<<<< ..
|
||
|
|
|
||
|
|
* N_int 5
|
||
|
|
MO map initialized: 730632651
|
||
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.049638 s ] [ CPU TIME: 4.807841 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.061498 s ] [ CPU TIME: 5.541810 s ] <<<<< ..
|
||
|
|
|
||
|
|
AO map initialized : 1318950480
|
||
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.034485 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.095528 s ] [ CPU TIME: 7.670225 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.034542 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.099496 s ] [ CPU TIME: 7.921855 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.106584 s ] [ CPU TIME: 8.280763 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.034691 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.121418 s ] [ CPU TIME: 9.154930 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.125715 s ] [ CPU TIME: 9.433889 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.126781 s ] [ CPU TIME: 9.506624 s ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the AO integrals
|
||
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.036446 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.303855 s ] [ CPU TIME: 19.525486 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.036652 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.307069 s ] [ CPU TIME: 19.742897 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.036674 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.328616 s ] [ CPU TIME: 21.194066 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.036678 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.331341 s ] [ CPU TIME: 21.378117 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Nuclear Coordinates (Angstroms)
|
||
|
|
===============================
|
||
|
|
|
||
|
|
================ ============ ============ ============ ============
|
||
|
|
Atom Charge X Y Z
|
||
|
|
================ ============ ============ ============ ============
|
||
|
|
C 6.000000 -0.782486 -0.672080 0.000000
|
||
|
|
C 6.000000 0.782486 -0.672080 0.000000
|
||
|
|
C 6.000000 -0.782486 0.672080 0.000000
|
||
|
|
C 6.000000 0.782486 0.672080 0.000000
|
||
|
|
H 1.000000 -1.542278 -1.434041 0.000000
|
||
|
|
H 1.000000 1.542278 -1.434041 0.000000
|
||
|
|
H 1.000000 -1.542278 1.434041 0.000000
|
||
|
|
H 1.000000 1.542278 1.434041 0.000000
|
||
|
|
================ ============ ============ ============ ============
|
||
|
|
|
||
|
|
Sorting the map
|
||
|
|
AO integrals provided:
|
||
|
|
Size of AO map : 7839.16673469543 MB
|
||
|
|
Number of AO integrals : 649659961
|
||
|
|
cpu time : 8027.29471400000 s
|
||
|
|
wall time : 127.773400068283 s ( x 62.8244588444086 )
|
||
|
|
|
||
|
|
AO -> MO integrals transformation
|
||
|
|
---------------------------------
|
||
|
|
|
||
|
|
Read mo_coef
|
||
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.645542 GB ] [ VIRT MEM : 13.289650 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 128.078901 s ] [ CPU TIME: 8039.540341 s ] <<<<< ..
|
||
|
|
|
||
|
|
Buffers : 527.9827 MB / core
|
||
|
|
27.81250 % in 151.531738996506 s 13816.4738502502 MB
|
||
|
|
33.75000 % in 244.846704006195 s 13916.4764251709 MB
|
||
|
|
50.62500 % in 339.761827945709 s 13916.4764060974 MB
|
||
|
|
73.12500 % in 434.928695917130 s 13916.4764633179 MB
|
||
|
|
98.12500 % in 500.022721052170 s 13916.4764442444 MB
|
||
|
|
Molecular integrals provided:
|
||
|
|
Size of MO map 13916.4764442444 MB
|
||
|
|
Number of MO integrals: 730632647
|
||
|
|
cpu time : 33591.2639270000 s
|
||
|
|
wall time : 506.733779907227 s ( x 66.2897664591256 )
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 23.985622 GB ] [ VIRT MEM : 30.776165 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 634.661302 s ] [ CPU TIME: 41629.813911 s ] <<<<< ..
|
||
|
|
|
||
|
|
* mo_label Natural
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 23.985622 GB ] [ VIRT MEM : 30.776165 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 634.662794 s ] [ CPU TIME: 41629.911115 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of determinants 5241
|
||
|
|
* Dimension of the psi arrays 100000
|
||
|
|
Read psi_coef 5241 2
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 23.985664 GB ] [ VIRT MEM : 30.776165 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 634.715393 s ] [ CPU TIME: 41632.812184 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 23.985664 GB ] [ VIRT MEM : 30.776165 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 634.716055 s ] [ CPU TIME: 41632.858850 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read psi_det
|
||
|
|
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 23.994663 GB ] [ VIRT MEM : 30.785191 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 634.977338 s ] [ CPU TIME: 41647.789416 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 23.994804 GB ] [ VIRT MEM : 30.785339 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 635.063396 s ] [ CPU TIME: 41653.283685 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 23.994804 GB ] [ VIRT MEM : 30.785339 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 635.064078 s ] [ CPU TIME: 41653.331630 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 23.995052 GB ] [ VIRT MEM : 30.792797 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 635.065976 s ] [ CPU TIME: 41653.463559 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.043777 GB ] [ VIRT MEM : 30.851448 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 635.072389 s ] [ CPU TIME: 41653.868160 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: variance_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.043777 GB ] [ VIRT MEM : 30.851448 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 635.073070 s ] [ CPU TIME: 41653.916108 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.043777 GB ] [ VIRT MEM : 30.851448 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 635.074749 s ] [ CPU TIME: 41654.031871 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.043777 GB ] [ VIRT MEM : 30.851448 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 635.075395 s ] [ CPU TIME: 41654.076717 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 2621
|
||
|
|
* Number of unique beta determinants 2621
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.045265 GB ] [ VIRT MEM : 30.873844 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 635.097342 s ] [ CPU TIME: 41655.589835 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.045265 GB ] [ VIRT MEM : 30.873844 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 635.098724 s ] [ CPU TIME: 41655.686947 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.048058 GB ] [ VIRT MEM : 30.940063 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 635.153196 s ] [ CPU TIME: 41657.772560 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.048058 GB ] [ VIRT MEM : 30.940063 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 635.153814 s ] [ CPU TIME: 41657.815909 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.050808 GB ] [ VIRT MEM : 30.940063 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 635.166337 s ] [ CPU TIME: 41658.686664 s ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the one-electron integrals
|
||
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.050808 GB ] [ VIRT MEM : 30.940063 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 635.174053 s ] [ CPU TIME: 41659.218319 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.709090 s ] [ CPU TIME: 44190.545028 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.709823 s ] [ CPU TIME: 44190.597918 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.710481 s ] [ CPU TIME: 44190.644959 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read n_states_diag
|
||
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.725880 s ] [ CPU TIME: 44191.735788 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.726166 s ] [ CPU TIME: 44191.756434 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Nuclear repulsion energy 98.83857163661575
|
||
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.726799 s ] [ CPU TIME: 44191.801828 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.246464 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.738602 s ] [ CPU TIME: 44192.646683 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.246464 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.739217 s ] [ CPU TIME: 44192.690860 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Target maximum memory (GB) 170
|
||
|
|
* Number of occupation patterns 2621
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.740944 s ] [ CPU TIME: 44192.814576 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.749323 s ] [ CPU TIME: 44193.408240 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.751313 s ] [ CPU TIME: 44193.549409 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134441 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.752124 s ] [ CPU TIME: 44193.607218 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134441 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.753147 s ] [ CPU TIME: 44193.680199 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134441 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.753755 s ] [ CPU TIME: 44193.724336 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134441 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 670.754040 s ] [ CPU TIME: 44193.744955 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5241
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1903770118951797E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.6972642670 0.000000 0.144E-10 -153.6815034912 2.000000 0.931E-10
|
||
|
|
2 -153.6972642670 0.000000 0.713E-11 -153.6815034913 2.000000 0.314E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.252151 GB ] [ VIRT MEM : 33.143646 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 671.679805 s ] [ CPU TIME: 44260.225481 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.251835 GB ] [ VIRT MEM : 33.141293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 671.680993 s ] [ CPU TIME: 44260.310510 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6972642670184
|
||
|
|
* S^2 of state 1 0.1031183335685697E-11
|
||
|
|
* Energy of state 2 -153.6815034913420
|
||
|
|
* S^2 of state 2 2.000000012585772
|
||
|
|
* Saved determinants 5241
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140137 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 672.051495 s ] [ CPU TIME: 44278.443172 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000 1.000000
|
||
|
|
# Total weight 1.000000 2.115486
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140137 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 672.052354 s ] [ CPU TIME: 44278.504223 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140160 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 672.056100 s ] [ CPU TIME: 44278.768909 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140160 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 672.056493 s ] [ CPU TIME: 44278.797589 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1530
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140160 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 672.056778 s ] [ CPU TIME: 44278.818186 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1530
|
||
|
|
* Number of comb teeth 2
|
||
|
|
* Number of core MOs 4
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6972642670184
|
||
|
|
* PT2 Energy denominator -153.6815034913420
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.263195 GB ] [ VIRT MEM : 33.161789 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 672.084834 s ] [ CPU TIME: 44280.804415 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 753
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.263195 GB ] [ VIRT MEM : 33.161789 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 672.085137 s ] [ CPU TIME: 44280.825642 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 753
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 753
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2079388138279319
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of active MOs 272
|
||
|
|
Active MOs:
|
||
|
|
5 6 7 8 9 10
|
||
|
|
11 12 13 14 15 16
|
||
|
|
17 18 19 20 21 22
|
||
|
|
23 24 25 26 27 28
|
||
|
|
29 30 31 32 33 34
|
||
|
|
35 36 37 38 39 40
|
||
|
|
41 42 43 44 45 46
|
||
|
|
47 48 49 50 51 52
|
||
|
|
53 54 55 56 57 58
|
||
|
|
59 60 61 62 63 64
|
||
|
|
65 66 67 68 69 70
|
||
|
|
71 72 73 74 75 76
|
||
|
|
77 78 79 80 81 82
|
||
|
|
83 84 85 86 87 88
|
||
|
|
89 90 91 92 93 94
|
||
|
|
95 96 97 98 99 100
|
||
|
|
101 102 103 104 105 106
|
||
|
|
107 108 109 110 111 112
|
||
|
|
113 114 115 116 117 118
|
||
|
|
119 120 121 122 123 124
|
||
|
|
125 126 127 128 129 130
|
||
|
|
131 132 133 134 135 136
|
||
|
|
137 138 139 140 141 142
|
||
|
|
143 144 145 146 147 148
|
||
|
|
149 150 151 152 153 154
|
||
|
|
155 156 157 158 159 160
|
||
|
|
161 162 163 164 165 166
|
||
|
|
167 168 169 170 171 172
|
||
|
|
173 174 175 176 177 178
|
||
|
|
179 180 181 182 183 184
|
||
|
|
185 186 187 188 189 190
|
||
|
|
191 192 193 194 195 196
|
||
|
|
197 198 199 200 201 202
|
||
|
|
203 204 205 206 207 208
|
||
|
|
209 210 211 212 213 214
|
||
|
|
215 216 217 218 219 220
|
||
|
|
221 222 223 224 225 226
|
||
|
|
227 228 229 230 231 232
|
||
|
|
233 234 235 236 237 238
|
||
|
|
239 240 241 242 243 244
|
||
|
|
245 246 247 248 249 250
|
||
|
|
251 252 253 254 255 256
|
||
|
|
257 258 259 260 261 262
|
||
|
|
263 264 265 266 267 268
|
||
|
|
269 270 271 272 273 274
|
||
|
|
275 276
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.328686 GB ] [ VIRT MEM : 33.240940 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 672.140524 s ] [ CPU TIME: 44284.172350 s ] <<<<< ..
|
||
|
|
|
||
|
|
3 -154.3911968245 0.230 2.1819446158 0.3434124582 718.9722
|
||
|
|
752 -154.5896190840 0.00 2.4414757049 0.4856764779 718.9886
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.554287 GB ] [ VIRT MEM : 33.427200 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1391.119135 s ] [ CPU TIME: 95893.382786 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 783
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.554287 GB ] [ VIRT MEM : 33.427200 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1391.119424 s ] [ CPU TIME: 95893.404891 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 783
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 783
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2079402968659997
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3034092349 0.230 2.0292214382 0.2553845867 103.8478
|
||
|
|
302 -154.4874457255 0.392E-02 2.3850009729 0.3505689806 105.1298
|
||
|
|
311 -154.4881138773 0.382E-02 2.3856045881 0.3511634547 106.6999
|
||
|
|
312 -154.4882402050 0.381E-02 2.3857344236 0.3512856807 107.7279
|
||
|
|
313 -154.4882028434 0.380E-02 2.3856693014 0.3512328132 109.1400
|
||
|
|
321 -154.4890240898 0.372E-02 2.3864879605 0.3520115091 110.4290
|
||
|
|
329 -154.4890305929 0.363E-02 2.3863433706 0.3519231592 111.7678
|
||
|
|
330 -154.4891472521 0.362E-02 2.3864638854 0.3520364162 114.2093
|
||
|
|
355 -154.4893705627 0.344E-02 2.3870747466 0.3521522258 117.7408
|
||
|
|
376 -154.4890222927 0.335E-02 2.3870317703 0.3518504636 119.3656
|
||
|
|
382 -154.4887659592 0.333E-02 2.3870050364 0.3515705121 120.7048
|
||
|
|
384 -154.4888350795 0.331E-02 2.3870504905 0.3516249265 121.7072
|
||
|
|
389 -154.4889392410 0.327E-02 2.3870839805 0.3516883861 123.7363
|
||
|
|
405 -154.4890910374 0.319E-02 2.3877175361 0.3518059660 125.1344
|
||
|
|
407 -154.4892799175 0.318E-02 2.3879062128 0.3519902018 127.4608
|
||
|
|
425 -154.4894827256 0.308E-02 2.3881351244 0.3521270963 129.2483
|
||
|
|
438 -154.4899135417 0.300E-02 2.3884299721 0.3524829467 130.7048
|
||
|
|
443 -154.4898777503 0.297E-02 2.3883066496 0.3524058269 131.7776
|
||
|
|
455 -154.4900863868 0.289E-02 2.3883689458 0.3525394249 134.5188
|
||
|
|
456 -154.4897421423 0.291E-02 2.3882228965 0.3522321384 135.6880
|
||
|
|
479 -154.4902792864 0.278E-02 2.3885200435 0.3526450746 136.9801
|
||
|
|
486 -154.4903487344 0.276E-02 2.3888080587 0.3527151637 138.0985
|
||
|
|
493 -154.4904629884 0.273E-02 2.3888447485 0.3527919191 139.5352
|
||
|
|
508 -154.4905084492 0.267E-02 2.3889850596 0.3527874408 141.3665
|
||
|
|
515 -154.4908136404 0.264E-02 2.3892537455 0.3530718176 142.7685
|
||
|
|
517 -154.4904810091 0.265E-02 2.3890769838 0.3527642959 143.7819
|
||
|
|
545 -154.4899306111 0.260E-02 2.3893043226 0.3522386757 147.0339
|
||
|
|
555 -154.4903324647 0.256E-02 2.3896391030 0.3526114928 149.0772
|
||
|
|
565 -154.4906298596 0.252E-02 2.3898544893 0.3528745468 150.7648
|
||
|
|
587 -154.4901819857 0.248E-02 2.3897164510 0.3524214083 152.4457
|
||
|
|
593 -154.4903019359 0.245E-02 2.3897773188 0.3525185078 153.9638
|
||
|
|
608 -154.4905495277 0.240E-02 2.3898742637 0.3527080036 156.1626
|
||
|
|
641 -154.4909420913 0.229E-02 2.3899388618 0.3529745131 159.2968
|
||
|
|
651 -154.4906855282 0.226E-02 2.3897453048 0.3526878294 160.7002
|
||
|
|
664 -154.4911765031 0.223E-02 2.3901828005 0.3531580889 162.4293
|
||
|
|
692 -154.4910806510 0.217E-02 2.3901663639 0.3530182783 163.6546
|
||
|
|
707 -154.4912770515 0.213E-02 2.3902414797 0.3531706360 164.8007
|
||
|
|
720 -154.4914359251 0.209E-02 2.3902984221 0.3532924926 166.3417
|
||
|
|
722 -154.4913946788 0.209E-02 2.3902293162 0.3532410956 167.4793
|
||
|
|
737 -154.4912816066 0.207E-02 2.3903211628 0.3531369242 168.8238
|
||
|
|
755 -154.4914155737 0.204E-02 2.3904729249 0.3532589096 170.0414
|
||
|
|
760 -154.4911960989 0.204E-02 2.3903302574 0.3530479026 171.1533
|
||
|
|
782 -154.4915250362 0.00 2.3910420418 0.3530171278 172.0119
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 7411
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000 1.000000
|
||
|
|
# Total weight 1.000000 2.115486
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.563004 GB ] [ VIRT MEM : 33.435375 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1563.174054 s ] [ CPU TIME: 108223.422530 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1530
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.563004 GB ] [ VIRT MEM : 33.435375 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1563.174305 s ] [ CPU TIME: 108223.441012 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1530
|
||
|
|
* Number of comb teeth 2
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.006561 0.9934818
|
||
|
|
# Total weight 1.006561 2.101697
|
||
|
|
* Correlation ratio 0.5778476083714709E-03
|
||
|
|
|
||
|
|
Summary at N_det = 5241
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.69726427 -153.68150349
|
||
|
|
# Excit. (au) 0.00000000 0.01576078
|
||
|
|
# Excit. (eV) 0.00000000 0.42887272
|
||
|
|
# PT2 -0.89235482 0.00000000 -0.81002154 0.00000000
|
||
|
|
# rPT2 -0.60063872 0.00000000 -0.59867797 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.58961908 0.00000000 -154.49152504 0.00000000
|
||
|
|
# E+rPT2 -154.29790299 0.00000000 -154.28018146 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.09809405 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 2.66927604 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 5241
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 2621
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.031183335685697E-012
|
||
|
|
E = -153.697264267018
|
||
|
|
Variance = 2.44147570490587
|
||
|
|
PT norm = 0.696904927468987
|
||
|
|
PT2 = -0.892354816985198
|
||
|
|
rPT2 = -0.600638719291152
|
||
|
|
E+PT2 = -154.589619084004 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.297902986310 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.00000001258577
|
||
|
|
E = -153.681503491342
|
||
|
|
Variance = 2.39104204176588
|
||
|
|
PT norm = 0.594152444891765
|
||
|
|
PT2 = -0.810021544808152
|
||
|
|
rPT2 = -0.598677968062893
|
||
|
|
E+PT2 = -154.491525036150 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.280181459405 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 1.576077567642642E-002 0.428872718305919
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 9.809404785347275E-002 2.66927604429229
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.772152690466555E-002 0.482227497692466
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.563004 GB ] [ VIRT MEM : 33.435375 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1563.191642 s ] [ CPU TIME: 108224.662116 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 = 98.8385716366158
|
||
|
|
Ven = -555.091128171567
|
||
|
|
Vee = 149.217079228941
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.338213038992
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.609107046024
|
||
|
|
Vee = 149.361318583629
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.727713334436
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.649220 GB ] [ VIRT MEM : 33.519810 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1563.291726 s ] [ CPU TIME: 108231.606967 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.649220 GB ] [ VIRT MEM : 33.519810 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1563.307870 s ] [ CPU TIME: 108232.725137 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.649220 GB ] [ VIRT MEM : 33.519810 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1563.338365 s ] [ CPU TIME: 108234.865773 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.649220 GB ] [ VIRT MEM : 33.519810 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1563.391167 s ] [ CPU TIME: 108238.548272 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 4016
|
||
|
|
* Number of unique beta determinants 4016
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.575661 GB ] [ VIRT MEM : 33.442074 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1564.011496 s ] [ CPU TIME: 108282.480089 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 12666
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3525081649422646E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.6972903157 0.000020 0.329E+00 -153.6815066450 1.999999 0.195E+00
|
||
|
|
2 -153.9607919474 0.000352 0.142E-01 -153.9163532338 2.000027 0.140E-01
|
||
|
|
3 -153.9761765049 0.000060 0.530E-03 -153.9290315413 2.000002 0.625E-03
|
||
|
|
4 -153.9770581046 0.000006 0.546E-04 -153.9300359083 2.000000 0.740E-04
|
||
|
|
5 -153.9771550102 0.000001 0.146E-04 -153.9301629857 2.000000 0.138E-04
|
||
|
|
6 -153.9771851063 0.000000 0.666E-05 -153.9301924960 2.000000 0.547E-05
|
||
|
|
7 -153.9772002292 0.000000 0.198E-05 -153.9302018247 2.000000 0.199E-05
|
||
|
|
8 -153.9772049164 0.000000 0.949E-06 -153.9302053583 2.000000 0.648E-06
|
||
|
|
9 -153.9772070674 0.000000 0.332E-06 -153.9302066349 2.000000 0.168E-06
|
||
|
|
10 -153.9772077646 0.000000 0.116E-06 -153.9302069864 2.000000 0.729E-07
|
||
|
|
11 -153.9772079895 0.000000 0.331E-07 -153.9302071519 2.000000 0.259E-07
|
||
|
|
12 -153.9772080597 0.000000 0.115E-07 -153.9302072140 2.000000 0.930E-08
|
||
|
|
13 -153.9772080859 0.000000 0.320E-08 -153.9302072304 2.000000 0.223E-08
|
||
|
|
14 -153.9772080923 0.000000 0.911E-09 -153.9302072352 2.000000 0.563E-09
|
||
|
|
1 -153.9772080923 0.000000 0.911E-09 -153.9302072352 2.000000 0.563E-09
|
||
|
|
2 -153.9772080937 0.000000 0.279E-09 -153.9302072362 2.000000 0.225E-09
|
||
|
|
3 -153.9772080945 0.000000 0.117E-09 -153.9302072368 2.000000 0.108E-09
|
||
|
|
4 -153.9772080948 0.000000 0.347E-10 -153.9302072370 2.000000 0.320E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.592251 GB ] [ VIRT MEM : 33.457848 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1573.029776 s ] [ CPU TIME: 108928.795748 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.583908 GB ] [ VIRT MEM : 33.449333 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1573.031465 s ] [ CPU TIME: 108928.917702 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9772080947751
|
||
|
|
* S^2 of state 1 0.1237885425927611E-10
|
||
|
|
* Energy of state 2 -153.9302072370355
|
||
|
|
* S^2 of state 2 1.999999964503732
|
||
|
|
* Saved determinants 12666
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.006561 0.9934818
|
||
|
|
# Total weight 1.006561 1.976338
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.582638 GB ] [ VIRT MEM : 33.446621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1573.748304 s ] [ CPU TIME: 108961.852839 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8885
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.582638 GB ] [ VIRT MEM : 33.446621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1573.748609 s ] [ CPU TIME: 108961.875562 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8885
|
||
|
|
* Number of comb teeth 85
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.9772080947751
|
||
|
|
* PT2 Energy denominator -153.9302072370355
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.590477 GB ] [ VIRT MEM : 33.454784 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1573.765479 s ] [ CPU TIME: 108963.085200 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2729
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.590477 GB ] [ VIRT MEM : 33.454784 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1573.765760 s ] [ CPU TIME: 108963.106211 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2729
|
||
|
|
* Number of comb teeth 66
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 2729
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3867364668473601
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.4150478084 0.131E-03 1.7746139876 0.1241090872 895.5808
|
||
|
|
1161 -154.4158343336 0.00 1.7785827705 0.1242803457 895.6143
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.701321 GB ] [ VIRT MEM : 33.477596 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2469.450312 s ] [ CPU TIME: 173206.155239 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6161
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.701321 GB ] [ VIRT MEM : 33.477596 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2469.450613 s ] [ CPU TIME: 173206.176915 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6161
|
||
|
|
* Number of comb teeth 76
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 6161
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3869064244255424
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3577454336 0.306E-03 1.7522153406 0.1198977300 259.2817
|
||
|
|
13 -154.3578366731 0.128E-03 1.7519908585 0.1199340321 288.0410
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 17912
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.006561 0.9934818
|
||
|
|
# Total weight 1.006561 1.976338
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.887207 GB ] [ VIRT MEM : 33.664532 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2757.720304 s ] [ CPU TIME: 193873.595020 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8885
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.887207 GB ] [ VIRT MEM : 33.664532 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2757.720605 s ] [ CPU TIME: 193873.617141 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8885
|
||
|
|
* Number of comb teeth 85
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.050684 0.9517614
|
||
|
|
# Total weight 1.050684 1.893343
|
||
|
|
* Correlation ratio 0.4180762015480358
|
||
|
|
|
||
|
|
Summary at N_det = 12666
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.97720809 -153.93020724
|
||
|
|
# Excit. (au) 0.00000000 0.04700086
|
||
|
|
# Excit. (eV) 0.00000000 1.27895898
|
||
|
|
# PT2 -0.43862624 0.00000000 -0.42765716 0.00009556
|
||
|
|
# rPT2 -0.39013956 0.00000000 -0.38185960 0.00008533
|
||
|
|
#
|
||
|
|
# E+PT2 -154.41583433 0.00000000 -154.35786440 0.00009556
|
||
|
|
# E+rPT2 -154.36734765 0.00000000 -154.31206683 0.00008533
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.05796994 0.00009556
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 1.57744295 0.00260045
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 12666
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 3676
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.237885425927611E-011
|
||
|
|
E = -153.977208094775
|
||
|
|
Variance = 1.77858277053074
|
||
|
|
PT norm = 0.352534176576939
|
||
|
|
PT2 = -0.438626238840222
|
||
|
|
rPT2 = -0.390139559528425
|
||
|
|
E+PT2 = -154.415834333615 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.367347654304 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.99999996450373
|
||
|
|
E = -153.930207237035
|
||
|
|
Variance = 1.75228786853819
|
||
|
|
PT norm = 0.346313425962402
|
||
|
|
PT2 = -0.427657159564485
|
||
|
|
rPT2 = -0.381859596747526
|
||
|
|
E+PT2 = -154.357864396600 +/- 9.556478509845595E-005
|
||
|
|
E+rPT2 = -154.312066833783 +/- 8.533080642943804E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 4.700085773964702E-002 1.27895898243523
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.796993701538367E-002 1.57744294939725
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.528082052055083E-002 1.50426833384167
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.092882473468
|
||
|
|
Vee = 149.322371871261
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.954730870816
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.667348064972
|
||
|
|
Vee = 148.962430042058
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.936139149264
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.6006 -154.49605654
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.5987 -154.36822322 0.12783332 3.47852316
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 6952
|
||
|
|
* Number of unique beta determinants 6952
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.973042 GB ] [ VIRT MEM : 33.742634 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2758.825590 s ] [ CPU TIME: 193944.911853 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 30595
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.7242669537663460E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.9772110911 0.000002 0.442E-01 -153.9302276406 2.000002 0.422E-01
|
||
|
|
2 -154.0853032403 0.000011 0.338E-02 -154.0356648942 2.000003 0.341E-02
|
||
|
|
3 -154.0877866479 0.000003 0.296E-03 -154.0383382122 2.000001 0.263E-03
|
||
|
|
4 -154.0880901033 0.000001 0.117E-04 -154.0386662478 2.000000 0.124E-04
|
||
|
|
5 -154.0881106159 0.000000 0.119E-05 -154.0386892430 2.000000 0.109E-05
|
||
|
|
6 -154.0881129767 0.000000 0.292E-06 -154.0386912699 2.000000 0.310E-06
|
||
|
|
7 -154.0881136525 0.000000 0.114E-06 -154.0386918591 2.000000 0.725E-07
|
||
|
|
8 -154.0881139416 0.000000 0.273E-07 -154.0386920739 2.000000 0.259E-07
|
||
|
|
9 -154.0881140037 0.000000 0.868E-08 -154.0386921348 2.000000 0.109E-07
|
||
|
|
10 -154.0881140228 0.000000 0.222E-08 -154.0386921583 2.000000 0.330E-08
|
||
|
|
11 -154.0881140284 0.000000 0.787E-09 -154.0386921655 2.000000 0.888E-09
|
||
|
|
12 -154.0881140301 0.000000 0.252E-09 -154.0386921676 2.000000 0.295E-09
|
||
|
|
13 -154.0881140308 0.000000 0.722E-10 -154.0386921682 2.000000 0.966E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.039734 GB ] [ VIRT MEM : 33.783165 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2771.965955 s ] [ CPU TIME: 194793.040789 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.020760 GB ] [ VIRT MEM : 33.762154 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2771.969002 s ] [ CPU TIME: 194793.250943 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0881140307515
|
||
|
|
* S^2 of state 1 0.2143551526362877E-10
|
||
|
|
* Energy of state 2 -154.0386921682010
|
||
|
|
* S^2 of state 2 1.999999956434654
|
||
|
|
* Saved determinants 30595
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.050684 0.9517614
|
||
|
|
# Total weight 1.050684 1.891061
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.012882 GB ] [ VIRT MEM : 33.750275 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2773.157228 s ] [ CPU TIME: 194842.925384 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 26706
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.012882 GB ] [ VIRT MEM : 33.750275 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2773.157822 s ] [ CPU TIME: 194842.968559 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 26706
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* PT2 Energy denominator -154.0881140307515
|
||
|
|
* PT2 Energy denominator -154.0386921682010
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.031052 GB ] [ VIRT MEM : 33.768749 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2773.221647 s ] [ CPU TIME: 194847.488125 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 7552
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.031052 GB ] [ VIRT MEM : 33.768749 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2773.222163 s ] [ CPU TIME: 194847.524632 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 7552
|
||
|
|
* Number of comb teeth 95
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 7552
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8184738346934318
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3993477578 0.622E-03 1.4508318612 0.0742641394 1357.4462
|
||
|
|
1850 -154.4000840765 0.831E-06 1.4543875289 0.0744241161 1359.3106
|
||
|
|
1858 -154.4000840664 0.829E-06 1.4543875148 0.0744241126 1360.5795
|
||
|
|
1859 -154.4000840687 0.829E-06 1.4543875404 0.0744241126 1362.1121
|
||
|
|
1876 -154.4000840426 0.824E-06 1.4543873201 0.0744241084 1364.4337
|
||
|
|
1898 -154.4000840092 0.818E-06 1.4543872310 0.0744241001 1365.6289
|
||
|
|
1916 -154.4000839692 0.813E-06 1.4543872372 0.0744240879 1367.7014
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.384880 GB ] [ VIRT MEM : 33.942749 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4141.630585 s ] [ CPU TIME: 292918.662097 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 19182
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.384880 GB ] [ VIRT MEM : 33.942749 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4141.630926 s ] [ CPU TIME: 292918.687273 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 19182
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 19571
|
||
|
|
* Number of fragmented tasks 389
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8190873158723115
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3448284953 0.101E-02 1.4350649085 0.0725265283 344.3838
|
||
|
|
9 -154.3453703127 0.259E-03 1.4392225189 0.0725645154 364.3866
|
||
|
|
12 -154.3452879063 0.221E-03 1.4388538108 0.0725500748 398.7375
|
||
|
|
14 -154.3451495074 0.252E-03 1.4378479478 0.0725338702 430.1568
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 43267
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.050684 0.9517614
|
||
|
|
# Total weight 1.050684 1.891061
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.506992 GB ] [ VIRT MEM : 34.055683 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4571.953219 s ] [ CPU TIME: 323791.444527 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 26706
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.506992 GB ] [ VIRT MEM : 34.055683 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4571.953566 s ] [ CPU TIME: 323791.470009 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 26706
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.084995 0.9216631
|
||
|
|
# Total weight 1.084995 1.831259
|
||
|
|
* Correlation ratio 0.5739753307597654
|
||
|
|
|
||
|
|
Summary at N_det = 30595
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.08811403 -154.03869217
|
||
|
|
# Excit. (au) 0.00000000 0.04942186
|
||
|
|
# Excit. (eV) 0.00000000 1.34483790
|
||
|
|
# PT2 -0.31196999 0.00000081 -0.30645734 0.00025178
|
||
|
|
# rPT2 -0.29036020 0.00000075 -0.28573209 0.00023475
|
||
|
|
#
|
||
|
|
# E+PT2 -154.40008402 0.00000081 -154.34514951 0.00025178
|
||
|
|
# E+rPT2 -154.37847423 0.00000075 -154.32442425 0.00023475
|
||
|
|
# Excit. (au) 0.00000000 0.00000114 0.05493452 0.00025178
|
||
|
|
# Excit. (eV) 0.00000000 0.00003109 1.49484493 0.00685137
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 30595
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 5836
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.143551526362877E-011
|
||
|
|
E = -154.088114030752
|
||
|
|
Variance = 1.45438749203993
|
||
|
|
PT norm = 0.272807805253154
|
||
|
|
PT2 = -0.311969993562947
|
||
|
|
rPT2 = -0.290360197586229
|
||
|
|
E+PT2 = -154.400084024314 +/- 8.079653942493460E-007
|
||
|
|
E+rPT2 = -154.378474228338 +/- 7.519985779329110E-007
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.99999995643465
|
||
|
|
E = -154.038692168201
|
||
|
|
Variance = 1.43784794778162
|
||
|
|
PT norm = 0.269321128480257
|
||
|
|
PT2 = -0.306457339210336
|
||
|
|
rPT2 = -0.285732085216181
|
||
|
|
E+PT2 = -154.345149507411 +/- 2.517817895699244E-004
|
||
|
|
E+rPT2 = -154.324424253417 +/- 2.347541616678298E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 4.942186255050274E-002 1.34483790461394
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.493451690311346E-002 1.49484492874926
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.404997492055941E-002 1.47077530601609
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.151409370452
|
||
|
|
Vee = 149.185125917993
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.039597785092
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.713198123615
|
||
|
|
Vee = 148.821429076579
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.014505242219
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3901 -154.41085281
|
||
|
|
-0.6006 -154.46344438
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.3819 -154.36115579 0.04969702 1.35232531
|
||
|
|
-0.5987 -154.36563782 0.09780656 2.66145304
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 13417
|
||
|
|
* Number of unique beta determinants 13417
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.545940 GB ] [ VIRT MEM : 34.079403 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4574.536704 s ] [ CPU TIME: 323918.729709 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 73877
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1593303307890892
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0881206905 0.000004 0.248E-01 -154.0386970307 2.000001 0.228E-01
|
||
|
|
2 -154.1679095737 0.000003 0.167E-02 -154.1128221240 2.000002 0.118E-02
|
||
|
|
3 -154.1695192693 0.000001 0.219E-03 -154.1142546276 2.000000 0.171E-03
|
||
|
|
4 -154.1697595011 0.000000 0.768E-05 -154.1144310026 2.000000 0.680E-05
|
||
|
|
5 -154.1697750513 0.000000 0.847E-06 -154.1144439302 2.000000 0.559E-06
|
||
|
|
6 -154.1697768001 0.000000 0.165E-06 -154.1144451105 2.000000 0.791E-07
|
||
|
|
7 -154.1697771970 0.000000 0.636E-07 -154.1144452643 2.000000 0.264E-07
|
||
|
|
8 -154.1697773610 0.000000 0.143E-07 -154.1144453177 2.000000 0.577E-08
|
||
|
|
9 -154.1697773986 0.000000 0.341E-08 -154.1144453335 2.000000 0.185E-08
|
||
|
|
10 -154.1697774063 0.000000 0.951E-09 -154.1144453375 2.000000 0.586E-09
|
||
|
|
11 -154.1697774089 0.000000 0.240E-09 -154.1144453390 2.000000 0.153E-09
|
||
|
|
12 -154.1697774096 0.000000 0.886E-10 -154.1144453393 2.000000 0.479E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.625488 GB ] [ VIRT MEM : 34.164639 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4603.735665 s ] [ CPU TIME: 325280.869201 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.582577 GB ] [ VIRT MEM : 34.114826 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4603.741823 s ] [ CPU TIME: 325281.312207 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1697774095533
|
||
|
|
* S^2 of state 1 0.1012594157702709E-10
|
||
|
|
* Energy of state 2 -154.1144453393409
|
||
|
|
* S^2 of state 2 2.000000060829623
|
||
|
|
* Saved determinants 73877
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.084995 0.9216631
|
||
|
|
# Total weight 1.084995 1.832415
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.555626 GB ] [ VIRT MEM : 34.082859 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4605.919642 s ] [ CPU TIME: 325345.590404 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 69627
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.555626 GB ] [ VIRT MEM : 34.082859 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4605.920116 s ] [ CPU TIME: 325345.623902 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 69627
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 7
|
||
|
|
* PT2 Energy denominator -154.1697774095533
|
||
|
|
* PT2 Energy denominator -154.1144453393409
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.592087 GB ] [ VIRT MEM : 34.117371 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4605.995943 s ] [ CPU TIME: 325351.069652 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 19775
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.592087 GB ] [ VIRT MEM : 34.117371 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4605.996294 s ] [ CPU TIME: 325351.095464 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 19775
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 20104
|
||
|
|
* Number of fragmented tasks 329
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.860786893405020
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3962635468 0.218E-02 1.1768734161 0.0476054575 1149.7238
|
||
|
|
80 -154.3944617783 0.911E-04 1.1679749525 0.0472610367 1163.6887
|
||
|
|
84 -154.3944613711 0.876E-04 1.1678836370 0.0472630924 1167.1724
|
||
|
|
85 -154.3944533549 0.869E-04 1.1678264984 0.0472618075 1183.4236
|
||
|
|
86 -154.3944562947 0.860E-04 1.1677778734 0.0472639868 1193.8937
|
||
|
|
87 -154.3944547837 0.850E-04 1.1677681245 0.0472635726 1200.2156
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.346519 GB ] [ VIRT MEM : 35.441010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5806.622494 s ] [ CPU TIME: 411466.812727 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 49921
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.346519 GB ] [ VIRT MEM : 35.441010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5806.622943 s ] [ CPU TIME: 411466.845393 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 49921
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* Number of tasks 56986
|
||
|
|
* Number of fragmented tasks 5604
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.862392372153699
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3408145797 0.111E-02 1.1732314822 0.0477356356 328.9437
|
||
|
|
4 -154.3402901150 0.932E-03 1.1704627708 0.0476338213 398.2897
|
||
|
|
6 -154.3403016968 0.797E-03 1.1709536006 0.0476123733 458.4706
|
||
|
|
7 -154.3403898350 0.674E-03 1.1704189170 0.0476646584 468.3136
|
||
|
|
9 -154.3402735030 0.549E-03 1.1700267556 0.0476366963 543.8081
|
||
|
|
11 -154.3402130783 0.495E-03 1.1694151246 0.0476426320 575.0166
|
||
|
|
12 -154.3401669251 0.453E-03 1.1695582832 0.0476177868 603.6453
|
||
|
|
13 -154.3400397638 0.446E-03 1.1686959862 0.0475971405 611.1006
|
||
|
|
14 -154.3402055609 0.446E-03 1.1699384303 0.0476176365 615.8095
|
||
|
|
15 -154.3399949699 0.459E-03 1.1685965736 0.0475811380 623.5456
|
||
|
|
16 -154.3399805216 0.429E-03 1.1685791295 0.0475790581 642.9755
|
||
|
|
17 -154.3401542639 0.439E-03 1.1696117095 0.0476083844 653.4408
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 104477
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.084995 0.9216631
|
||
|
|
# Total weight 1.084995 1.832415
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.721958 GB ] [ VIRT MEM : 33.796928 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6491.216532 s ] [ CPU TIME: 460578.024909 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 69627
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.721958 GB ] [ VIRT MEM : 33.796928 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6491.217405 s ] [ CPU TIME: 460578.087371 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 69627
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 7
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.068763 0.9356609
|
||
|
|
# Total weight 1.068763 1.860244
|
||
|
|
* Correlation ratio 0.6879023441049964
|
||
|
|
|
||
|
|
Summary at N_det = 73877
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.16977741 -154.11444534
|
||
|
|
# Excit. (au) 0.00000000 0.05533207
|
||
|
|
# Excit. (eV) 0.00000000 1.50566291
|
||
|
|
# PT2 -0.22467380 0.00008407 -0.22570892 0.00043942
|
||
|
|
# rPT2 -0.21453427 0.00008028 -0.21545162 0.00041945
|
||
|
|
#
|
||
|
|
# E+PT2 -154.39445121 0.00008407 -154.34015426 0.00043942
|
||
|
|
# E+rPT2 -154.38431168 0.00008028 -154.32989696 0.00041945
|
||
|
|
# Excit. (au) 0.00000000 0.00011889 0.05429695 0.00044739
|
||
|
|
# Excit. (eV) 0.00000000 0.00323526 1.47749580 0.01217422
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 73877
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 10931
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.012594157702709E-011
|
||
|
|
E = -154.169777409553
|
||
|
|
Variance = 1.16774996260846
|
||
|
|
PT norm = 0.217400519403010
|
||
|
|
PT2 = -0.224673802738760
|
||
|
|
rPT2 = -0.214534272458087
|
||
|
|
E+PT2 = -154.394451212292 +/- 8.407038758980266E-005
|
||
|
|
E+rPT2 = -154.384311682011 +/- 8.027629041299079E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.00000006082962
|
||
|
|
E = -154.114445339341
|
||
|
|
Variance = 1.16961170954014
|
||
|
|
PT norm = 0.218193456477112
|
||
|
|
PT2 = -0.225708924598606
|
||
|
|
rPT2 = -0.215451620995977
|
||
|
|
E+PT2 = -154.340154263939 +/- 4.394242978473208E-004
|
||
|
|
E+rPT2 = -154.329896960337 +/- 4.194547355386624E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 5.533207021244380E-002 1.50566290953551
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.429694835259821E-002 1.47749579803516
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.441472167456141E-002 1.48070057461287
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.160881987315
|
||
|
|
Vee = 149.070717379666
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.081815561479
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.728427962350
|
||
|
|
Vee = 148.728583543633
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.046827442760
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2904 -154.40082759
|
||
|
|
-0.3901 -154.40576064
|
||
|
|
-0.6006 -154.44321685
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2857 -154.34667408 0.05415351 1.47359267
|
||
|
|
-0.3819 -154.35404172 0.05171892 1.40734398
|
||
|
|
-0.5987 -154.36087794 0.08233890 2.24055658
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 28461
|
||
|
|
* Number of unique alpha determinants 28461
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.734478 GB ] [ VIRT MEM : 33.802101 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6497.179624 s ] [ CPU TIME: 460978.773365 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 178358
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3665463849902153
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1697778831 0.000000 0.128E-01 -154.1144469422 2.000000 0.135E-01
|
||
|
|
2 -154.2201865108 0.000001 0.548E-03 -154.1668460040 2.000001 0.561E-03
|
||
|
|
3 -154.2212546599 0.000000 0.129E-03 -154.1679626951 2.000000 0.108E-03
|
||
|
|
4 -154.2213679330 0.000000 0.732E-05 -154.1680688869 2.000000 0.721E-05
|
||
|
|
5 -154.2213814891 0.000000 0.647E-06 -154.1680824575 2.000000 0.880E-06
|
||
|
|
6 -154.2213828723 0.000000 0.752E-07 -154.1680840908 2.000000 0.773E-07
|
||
|
|
7 -154.2213830589 0.000000 0.164E-07 -154.1680842988 2.000000 0.108E-07
|
||
|
|
8 -154.2213830990 0.000000 0.530E-08 -154.1680843228 2.000000 0.273E-08
|
||
|
|
9 -154.2213831146 0.000000 0.113E-08 -154.1680843284 2.000000 0.594E-09
|
||
|
|
10 -154.2213831180 0.000000 0.269E-09 -154.1680843301 2.000000 0.167E-09
|
||
|
|
11 -154.2213831187 0.000000 0.722E-10 -154.1680843305 2.000000 0.684E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.046173 GB ] [ VIRT MEM : 34.140732 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6553.523088 s ] [ CPU TIME: 464860.754255 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.950512 GB ] [ VIRT MEM : 34.020607 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6553.536021 s ] [ CPU TIME: 464861.683708 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2213831187069
|
||
|
|
* S^2 of state 1 0.3615548110717023E-11
|
||
|
|
* Energy of state 2 -154.1680843305123
|
||
|
|
* S^2 of state 2 2.000000025185000
|
||
|
|
* Saved determinants 178358
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.068763 0.9356609
|
||
|
|
# Total weight 1.068763 1.863267
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.874741 GB ] [ VIRT MEM : 33.940994 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6559.712972 s ] [ CPU TIME: 464969.661028 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 173031
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.874741 GB ] [ VIRT MEM : 33.940994 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6559.713693 s ] [ CPU TIME: 464969.712649 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 173031
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 18
|
||
|
|
* PT2 Energy denominator -154.2213831187069
|
||
|
|
* PT2 Energy denominator -154.1680843305123
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.966545 GB ] [ VIRT MEM : 34.033062 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6559.937664 s ] [ CPU TIME: 464985.574441 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 49815
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.966545 GB ] [ VIRT MEM : 34.033062 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6559.938063 s ] [ CPU TIME: 464985.603730 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 49815
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* Number of tasks 55549
|
||
|
|
* Number of fragmented tasks 4684
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 4.376937251724303
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3916683167 0.159E-02 0.9453438195 0.0334344040 830.7475
|
||
|
|
18 -154.3913529992 0.372E-03 0.9437570343 0.0333794119 961.7713
|
||
|
|
24 -154.3910300450 0.291E-03 0.9420851289 0.0333085094 982.6813
|
||
|
|
27 -154.3909850568 0.288E-03 0.9413887164 0.0333123992 1005.9644
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.686481 GB ] [ VIRT MEM : 34.942822 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7620.681038 s ] [ CPU TIME: 541077.634080 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 123455
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.686481 GB ] [ VIRT MEM : 34.942822 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7620.681713 s ] [ CPU TIME: 541077.682332 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 123455
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 13
|
||
|
|
* Number of tasks 145819
|
||
|
|
* Number of fragmented tasks 8352
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 4.380884877778589
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3386596067 0.102E-02 0.9542058780 0.0331111950 689.9583
|
||
|
|
6 -154.3385007056 0.909E-03 0.9510409818 0.0331532317 698.1324
|
||
|
|
8 -154.3390478262 0.831E-03 0.9540501971 0.0332560065 815.6454
|
||
|
|
9 -154.3390790190 0.667E-03 0.9546915106 0.0332497403 891.1303
|
||
|
|
11 -154.3392584281 0.556E-03 0.9559416024 0.0332752905 933.8484
|
||
|
|
12 -154.3393299128 0.512E-03 0.9568412633 0.0332757211 1066.2514
|
||
|
|
15 -154.3389531820 0.448E-03 0.9538514115 0.0332379578 1108.3810
|
||
|
|
18 -154.3388693091 0.375E-03 0.9538210898 0.0332115437 1236.0045
|
||
|
|
20 -154.3386345667 0.385E-03 0.9526974215 0.0331621168 1245.3964
|
||
|
|
21 -154.3385469961 0.376E-03 0.9522064494 0.0331444477 1297.8024
|
||
|
|
24 -154.3386389209 0.346E-03 0.9531973439 0.0331469356 1384.1264
|
||
|
|
26 -154.3386013329 0.338E-03 0.9529684292 0.0331385899 1390.2934
|
||
|
|
27 -154.3386727304 0.333E-03 0.9532230117 0.0331573108 1460.5312
|
||
|
|
28 -154.3386226871 0.324E-03 0.9530050048 0.0331458825 1572.7858
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 252236
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.068763 0.9356609
|
||
|
|
# Total weight 1.068763 1.863267
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 31.561928 GB ] [ VIRT MEM : 36.777958 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9194.398308 s ] [ CPU TIME: 653971.141714 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 173031
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 31.561928 GB ] [ VIRT MEM : 36.777958 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9194.399009 s ] [ CPU TIME: 653971.192861 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 173031
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 18
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.012342 0.9878086
|
||
|
|
# Total weight 1.012342 1.967114
|
||
|
|
* Correlation ratio 0.7616407980478224
|
||
|
|
|
||
|
|
Summary at N_det = 178358
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.22138312 -154.16808433
|
||
|
|
# Excit. (au) 0.00000000 0.05329879
|
||
|
|
# Excit. (eV) 0.00000000 1.45033447
|
||
|
|
# PT2 -0.16960194 0.00028833 -0.17053836 0.00032440
|
||
|
|
# rPT2 -0.16413423 0.00027903 -0.16506706 0.00031400
|
||
|
|
#
|
||
|
|
# E+PT2 -154.39098506 0.00028833 -154.33862269 0.00032440
|
||
|
|
# E+rPT2 -154.38551735 0.00027903 -154.33315139 0.00031400
|
||
|
|
# Excit. (au) 0.00000000 0.00040775 0.05236237 0.00043402
|
||
|
|
# Excit. (eV) 0.00000000 0.01109554 1.42485321 0.01181017
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 178358
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 22718
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.615548110717023E-012
|
||
|
|
E = -154.221383118707
|
||
|
|
Variance = 0.941388716377399
|
||
|
|
PT norm = 0.182516846391134
|
||
|
|
PT2 = -0.169601938082598
|
||
|
|
rPT2 = -0.164134232988191
|
||
|
|
E+PT2 = -154.390985056789 +/- 2.883253242444736E-004
|
||
|
|
E+rPT2 = -154.385517351695 +/- 2.790301601558984E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.00000002518500
|
||
|
|
E = -154.168084330512
|
||
|
|
Variance = 0.953005004801831
|
||
|
|
PT norm = 0.182060106821534
|
||
|
|
PT2 = -0.170538356616423
|
||
|
|
rPT2 = -0.165067063137722
|
||
|
|
E+PT2 = -154.338622687129 +/- 3.244041194176277E-004
|
||
|
|
E+rPT2 = -154.333151393650 +/- 3.139964306240412E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 5.329878819452460E-002 1.45033446606227
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.236236966069929E-002 1.42485320991608
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.236595804501576E-002 1.42495085486502
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.151142974065
|
||
|
|
Vee = 148.982820318502
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.108367900241
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.746192677903
|
||
|
|
Vee = 148.653541640013
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.085995070762
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2145 -154.38944377
|
||
|
|
-0.2904 -154.39558725
|
||
|
|
-0.3901 -154.40078149
|
||
|
|
-0.6006 -154.42996847
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2155 -154.34381339 0.04563039 1.24166651
|
||
|
|
-0.2857 -154.34529793 0.05028932 1.36844263
|
||
|
|
-0.3819 -154.35042169 0.05035980 1.37036053
|
||
|
|
-0.5987 -154.35704797 0.07292051 1.98426887
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 61981
|
||
|
|
* Number of unique alpha determinants 61981
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 31.668423 GB ] [ VIRT MEM : 36.958221 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9214.193462 s ] [ CPU TIME: 655381.238529 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 430596
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.8540331348776817
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.2213831940 0.000000 0.697E-02 -154.1680843482 2.000000 0.760E-02
|
||
|
|
2 -154.2515878264 0.000001 0.347E-03 -154.2014178415 2.000000 0.346E-03
|
||
|
|
3 -154.2524379444 0.000000 0.330E-04 -154.2023550318 2.000000 0.367E-04
|
||
|
|
4 -154.2525122492 0.000000 0.602E-05 -154.2024370309 2.000000 0.687E-05
|
||
|
|
5 -154.2525227310 0.000000 0.757E-06 -154.2024501923 2.000000 0.152E-05
|
||
|
|
6 -154.2525243121 0.000000 0.140E-06 -154.2024525146 2.000000 0.306E-06
|
||
|
|
7 -154.2525245684 0.000000 0.173E-07 -154.2024530393 2.000000 0.465E-07
|
||
|
|
8 -154.2525246066 0.000000 0.407E-08 -154.2024531389 2.000000 0.558E-08
|
||
|
|
9 -154.2525246167 0.000000 0.820E-09 -154.2024531533 2.000000 0.159E-08
|
||
|
|
10 -154.2525246190 0.000000 0.244E-09 -154.2024531569 2.000000 0.444E-09
|
||
|
|
11 -154.2525246196 0.000000 0.637E-10 -154.2024531582 2.000000 0.119E-09
|
||
|
|
12 -154.2525246197 0.000000 0.156E-10 -154.2024531585 2.000000 0.395E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.220612 GB ] [ VIRT MEM : 37.551170 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9446.200744 s ] [ CPU TIME: 671770.186603 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 31.778004 GB ] [ VIRT MEM : 37.068737 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9446.295772 s ] [ CPU TIME: 671777.012329 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2525246197167
|
||
|
|
* S^2 of state 1 0.4755090581332053E-11
|
||
|
|
* Energy of state 2 -154.2024531585316
|
||
|
|
* S^2 of state 2 2.000000003421312
|
||
|
|
* Saved determinants 430596
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.012342 0.9878086
|
||
|
|
# Total weight 1.012342 1.967156
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 31.710712 GB ] [ VIRT MEM : 36.999271 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9457.204451 s ] [ CPU TIME: 671947.195284 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 421753
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 31.710712 GB ] [ VIRT MEM : 36.999271 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9457.205746 s ] [ CPU TIME: 671947.288847 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 421753
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 43
|
||
|
|
* PT2 Energy denominator -154.2525246197167
|
||
|
|
* PT2 Energy denominator -154.2024531585316
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.011158 GB ] [ VIRT MEM : 37.299267 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9457.689640 s ] [ CPU TIME: 671979.030179 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 119912
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.011158 GB ] [ VIRT MEM : 37.299267 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9457.690247 s ] [ CPU TIME: 671979.074271 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 119912
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 12
|
||
|
|
* Number of tasks 134867
|
||
|
|
* Number of fragmented tasks 5817
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 10.45129692643881
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3894562042 0.191E-02 0.7866665293 0.0259291688 731.7467
|
||
|
|
6 -154.3896321837 0.906E-03 0.7917945837 0.0258464591 1006.2085
|
||
|
|
9 -154.3899846925 0.892E-03 0.7950496891 0.0258722224 1052.4505
|
||
|
|
12 -154.3902364937 0.624E-03 0.7975432454 0.0258952705 1136.2275
|
||
|
|
13 -154.3900638097 0.599E-03 0.7964630630 0.0258659773 1149.0835
|
||
|
|
14 -154.3902197160 0.576E-03 0.7969774210 0.0259064687 1185.3267
|
||
|
|
15 -154.3901691003 0.538E-03 0.7963545307 0.0259048988 1259.0415
|
||
|
|
17 -154.3902568427 0.477E-03 0.7971987283 0.0259159930 1279.7665
|
||
|
|
18 -154.3902694099 0.450E-03 0.7971720927 0.0259187865 1363.8566
|
||
|
|
19 -154.3901907734 0.432E-03 0.7967639117 0.0259016784 1380.7156
|
||
|
|
20 -154.3901238844 0.415E-03 0.7962486476 0.0258896659 1432.0632
|
||
|
|
22 -154.3901557338 0.360E-03 0.7961241788 0.0259040437 1485.7295
|
||
|
|
24 -154.3902738135 0.324E-03 0.7967578371 0.0259253049 1543.9435
|
||
|
|
26 -154.3901367580 0.317E-03 0.7957015187 0.0259067590 1596.1065
|
||
|
|
27 -154.3901327449 0.337E-03 0.7959362182 0.0258975356 1710.5156
|
||
|
|
29 -154.3902429716 0.321E-03 0.7964806324 0.0259215719 1759.7030
|
||
|
|
30 -154.3902483380 0.310E-03 0.7963998606 0.0259265980 1811.3456
|
||
|
|
31 -154.3902112272 0.302E-03 0.7963357455 0.0259165872 1813.2745
|
||
|
|
32 -154.3901919825 0.293E-03 0.7962429832 0.0259131168 1839.2206
|
||
|
|
33 -154.3903742482 0.295E-03 0.7969064269 0.0259581760 1873.3905
|
||
|
|
34 -154.3903092948 0.294E-03 0.7965332558 0.0259464193 2029.0656
|
||
|
|
38 -154.3903469939 0.249E-03 0.7962289153 0.0259678716 2045.7856
|
||
|
|
40 -154.3904141558 0.241E-03 0.7966701540 0.0259792881 2066.6702
|
||
|
|
41 -154.3903468331 0.229E-03 0.7962575719 0.0259676537 2122.9353
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 34.562721 GB ] [ VIRT MEM : 39.976994 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11583.237419 s ] [ CPU TIME: 824361.034649 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 302502
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 34.562973 GB ] [ VIRT MEM : 39.976994 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11583.249326 s ] [ CPU TIME: 824361.878572 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 302502
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 31
|
||
|
|
* Number of tasks 360808
|
||
|
|
* Number of fragmented tasks 10618
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 10.46105293758214
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3365039493 0.185E-02 0.7831529867 0.0248910819 949.6069
|
||
|
|
4 -154.3375979348 0.176E-02 0.7891324779 0.0250928492 1008.7338
|
||
|
|
5 -154.3374648647 0.128E-02 0.7883490550 0.0250644730 1083.4339
|
||
|
|
6 -154.3370021580 0.114E-02 0.7859679849 0.0249761397 1356.6757
|
||
|
|
7 -154.3370746342 0.958E-03 0.7863149255 0.0249927457 1589.7658
|
||
|
|
12 -154.3374491669 0.553E-03 0.7879885604 0.0250617090 1604.0958
|
||
|
|
14 -154.3373651203 0.518E-03 0.7880656543 0.0250319271 1896.3718
|
||
|
|
18 -154.3371906101 0.526E-03 0.7869214025 0.0250047988 1998.0358
|
||
|
|
19 -154.3371279799 0.502E-03 0.7866001475 0.0249925453 2094.5888
|
||
|
|
20 -154.3370617915 0.508E-03 0.7864219235 0.0249735928 2246.6090
|
||
|
|
21 -154.3371181587 0.487E-03 0.7868480012 0.0249829234 2326.8328
|
||
|
|
22 -154.3371243611 0.464E-03 0.7867107886 0.0249903510 2504.1205
|
||
|
|
27 -154.3370275927 0.382E-03 0.7860612471 0.0249723086 2511.7998
|
||
|
|
29 -154.3372316535 0.396E-03 0.7865978333 0.0250289073 2580.8358
|
||
|
|
30 -154.3373736352 0.409E-03 0.7875321772 0.0250517325 2756.8348
|
||
|
|
33 -154.3374678846 0.370E-03 0.7883458801 0.0250607343 2794.3150
|
||
|
|
34 -154.3374569042 0.359E-03 0.7884165596 0.0250560903 3068.5103
|
||
|
|
35 -154.3374991585 0.351E-03 0.7885032612 0.0250670973 3082.0838
|
||
|
|
39 -154.3375718116 0.324E-03 0.7884946821 0.0250915309 3100.0258
|
||
|
|
40 -154.3375295512 0.319E-03 0.7881458043 0.0250869828 3428.2058
|
||
|
|
43 -154.3376122659 0.274E-03 0.7884685257 0.0251073170 3526.5919
|
||
|
|
47 -154.3374881132 0.217E-03 0.7876467338 0.0250865362 3875.7018
|
||
|
|
48 -154.3375653235 0.213E-03 0.7880569866 0.0251026364 3876.8548
|
||
|
|
60 -154.3375352626 0.182E-03 0.7878000872 0.0250982781 3911.1087
|
||
|
|
61 -154.3375068848 0.182E-03 0.7876248762 0.0250928607 3912.5987
|
||
|
|
64 -154.3375555289 0.178E-03 0.7878789349 0.0251027922 3967.1941
|
||
|
|
65 -154.3375219537 0.178E-03 0.7877035392 0.0250957332 3976.7645
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 608954
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.012342 0.9878086
|
||
|
|
# Total weight 1.012342 1.967156
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 37.189415 GB ] [ VIRT MEM : 41.747139 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15562.684989 s ] [ CPU TIME: 1109805.953405 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 421753
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 37.189415 GB ] [ VIRT MEM : 41.747139 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15562.686232 s ] [ CPU TIME: 1109806.041880 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 421753
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 43
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.019058 0.9812987
|
||
|
|
# Total weight 1.019058 1.954192
|
||
|
|
* Correlation ratio 0.8052967156721379
|
||
|
|
|
||
|
|
Summary at N_det = 430596
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.25252462 -154.20245316
|
||
|
|
# Excit. (au) 0.00000000 0.05007146
|
||
|
|
# Excit. (eV) 0.00000000 1.36251439
|
||
|
|
# PT2 -0.13782221 0.00022946 -0.13506222 0.00016864
|
||
|
|
# rPT2 -0.13433388 0.00022366 -0.13175636 0.00016451
|
||
|
|
#
|
||
|
|
# E+PT2 -154.39034683 0.00022946 -154.33751538 0.00016864
|
||
|
|
# E+rPT2 -154.38685850 0.00022366 -154.33420951 0.00016451
|
||
|
|
# Excit. (au) 0.00000000 0.00032451 0.05283145 0.00028477
|
||
|
|
# Excit. (eV) 0.00000000 0.00883041 1.43761760 0.00774898
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 430596
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 48419
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.755090581332053E-012
|
||
|
|
E = -154.252524619717
|
||
|
|
Variance = 0.796257571930950
|
||
|
|
PT norm = 0.161144822023865
|
||
|
|
PT2 = -0.137822213364919
|
||
|
|
rPT2 = -0.134333877751966
|
||
|
|
E+PT2 = -154.390346833082 +/- 2.294643769861463E-004
|
||
|
|
E+rPT2 = -154.386858497469 +/- 2.236565413796644E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.00000000342131
|
||
|
|
E = -154.202453158532
|
||
|
|
Variance = 0.787758964579840
|
||
|
|
PT norm = 0.158400601493148
|
||
|
|
PT2 = -0.135062222270613
|
||
|
|
rPT2 = -0.131756356398397
|
||
|
|
E+PT2 = -154.337515380802 +/- 1.686412816546038E-004
|
||
|
|
E+rPT2 = -154.334209514930 +/- 1.645135141094225E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 5.007146118509809E-002 1.36251439071756
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.283145227940431E-002 1.43761760311121
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.264898253867045E-002 1.43265234662106
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.151545181110
|
||
|
|
Vee = 148.926714142395
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.133734782382
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.757395155141
|
||
|
|
Vee = 148.601188842311
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.115181517682
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1641 -154.39290411
|
||
|
|
-0.2145 -154.39085170
|
||
|
|
-0.2904 -154.39437316
|
||
|
|
-0.3901 -154.39856315
|
||
|
|
-0.6006 -154.42216390
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1651 -154.33839478 0.05450933 1.48327486
|
||
|
|
-0.2155 -154.34139809 0.04945362 1.34570203
|
||
|
|
-0.2857 -154.34340138 0.05097178 1.38701340
|
||
|
|
-0.3819 -154.34767820 0.05088495 1.38465065
|
||
|
|
-0.5987 -154.35389680 0.06826711 1.85764338
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 133681
|
||
|
|
* Number of unique alpha determinants 133681
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 37.259937 GB ] [ VIRT MEM : 42.000576 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15645.401388 s ] [ CPU TIME: 1115593.251063 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1039789
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 1.989148490130901
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.2525246442 0.000000 0.422E-02 -154.2024531877 2.000000 0.464E-02
|
||
|
|
2 -154.2711489836 0.000000 0.347E-03 -154.2234874526 2.000000 0.305E-03
|
||
|
|
3 -154.2718063319 0.000000 0.686E-04 -154.2242279900 2.000000 0.554E-04
|
||
|
|
4 -154.2719147360 0.000000 0.220E-04 -154.2243308971 2.000000 0.186E-04
|
||
|
|
5 -154.2719475980 0.000000 0.468E-05 -154.2243608373 2.000000 0.335E-05
|
||
|
|
6 -154.2719554846 0.000000 0.871E-06 -154.2243678452 2.000000 0.634E-06
|
||
|
|
7 -154.2719576199 0.000000 0.171E-06 -154.2243692896 2.000000 0.946E-07
|
||
|
|
8 -154.2719580136 0.000000 0.347E-07 -154.2243695231 2.000000 0.191E-07
|
||
|
|
9 -154.2719580874 0.000000 0.673E-08 -154.2243695689 2.000000 0.463E-08
|
||
|
|
10 -154.2719581028 0.000000 0.128E-08 -154.2243695808 2.000000 0.117E-08
|
||
|
|
11 -154.2719581058 0.000000 0.279E-09 -154.2243695840 2.000000 0.387E-09
|
||
|
|
12 -154.2719581065 0.000000 0.614E-10 -154.2243695850 2.000000 0.113E-09
|
||
|
|
13 -154.2719581067 0.000000 0.173E-10 -154.2243695853 2.000000 0.343E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 38.411251 GB ] [ VIRT MEM : 43.197578 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16703.333387 s ] [ CPU TIME: 1189270.972541 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 37.295757 GB ] [ VIRT MEM : 42.035458 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16703.479023 s ] [ CPU TIME: 1189277.479953 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2719581066772
|
||
|
|
* S^2 of state 1 0.7140818764800380E-11
|
||
|
|
* Energy of state 2 -154.2243695853145
|
||
|
|
* S^2 of state 2 1.999999992264759
|
||
|
|
* Saved determinants 1039789
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.019058 0.9812987
|
||
|
|
# Total weight 1.019058 1.952986
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 36.957348 GB ] [ VIRT MEM : 41.494545 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16730.046762 s ] [ CPU TIME: 1189652.681968 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1020093
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 36.957348 GB ] [ VIRT MEM : 41.494545 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16730.049406 s ] [ CPU TIME: 1189652.872603 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1020093
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 103
|
||
|
|
* PT2 Energy denominator -154.2719581066772
|
||
|
|
* PT2 Energy denominator -154.2243695853145
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 37.692505 GB ] [ VIRT MEM : 42.228344 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16731.258800 s ] [ CPU TIME: 1189711.168656 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 278800
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 37.692505 GB ] [ VIRT MEM : 42.228344 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16731.259766 s ] [ CPU TIME: 1189711.238858 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 278800
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 28
|
||
|
|
* Number of tasks 314175
|
||
|
|
* Number of fragmented tasks 6653
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 25.12124724686146
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3901115853 0.521E-03 0.7059828309 0.0214837039 996.1129
|
||
|
|
4 -154.3903620590 0.569E-03 0.7081898450 0.0215265181 1074.4517
|
||
|
|
5 -154.3902243247 0.472E-03 0.7062720600 0.0215180237 1189.0505
|
||
|
|
6 -154.3901808945 0.413E-03 0.7045657006 0.0215383158 1307.1524
|
||
|
|
7 -154.3903303976 0.422E-03 0.7033532192 0.0216257172 2032.2436
|
||
|
|
15 -154.3902705700 0.460E-03 0.7025652214 0.0216394896 2044.9485
|
||
|
|
18 -154.3904378899 0.423E-03 0.7040385409 0.0216565397 2094.1998
|
||
|
|
19 -154.3903266897 0.407E-03 0.7034833134 0.0216307373 2240.7307
|
||
|
|
20 -154.3903551265 0.387E-03 0.7034038522 0.0216415248 2425.1917
|
||
|
|
25 -154.3903528543 0.327E-03 0.7031256485 0.0216477302 2497.2215
|
||
|
|
27 -154.3903721277 0.312E-03 0.7030640210 0.0216580380 2690.8523
|
||
|
|
28 -154.3902695375 0.318E-03 0.7022643120 0.0216447401 2725.7631
|
||
|
|
29 -154.3902923673 0.305E-03 0.7023377807 0.0216498795 2842.9575
|
||
|
|
30 -154.3903028892 0.295E-03 0.7022425882 0.0216572470 2871.0200
|
||
|
|
31 -154.3903689523 0.300E-03 0.7027954357 0.0216653050 2925.1447
|
||
|
|
32 -154.3903858189 0.291E-03 0.7028883730 0.0216680300 3293.4904
|
||
|
|
38 -154.3906931920 0.295E-03 0.7049914079 0.0217130439 3553.6165
|
||
|
|
43 -154.3906256624 0.301E-03 0.7045912240 0.0217004594 3582.1360
|
||
|
|
44 -154.3906699400 0.297E-03 0.7049616417 0.0217047714 3605.8555
|
||
|
|
45 -154.3906972014 0.296E-03 0.7052410077 0.0217062392 3696.9964
|
||
|
|
49 -154.3906544828 0.287E-03 0.7048957922 0.0217027642 3822.8065
|
||
|
|
50 -154.3906327324 0.282E-03 0.7047409178 0.0217003534 3921.8147
|
||
|
|
54 -154.3905871448 0.266E-03 0.7045380918 0.0216913108 3951.8947
|
||
|
|
56 -154.3905982669 0.257E-03 0.7046907339 0.0216908965 4031.8655
|
||
|
|
58 -154.3905756274 0.252E-03 0.7044101190 0.0216905815 4094.3049
|
||
|
|
62 -154.3904792492 0.234E-03 0.7037655358 0.0216742320 4156.2245
|
||
|
|
63 -154.3904415145 0.219E-03 0.7034778205 0.0216702760 4157.4045
|
||
|
|
64 -154.3904201861 0.217E-03 0.7033262015 0.0216670716 4162.7878
|
||
|
|
65 -154.3904079360 0.214E-03 0.7033487676 0.0216630292 4262.1440
|
||
|
|
68 -154.3904384587 0.214E-03 0.7034122214 0.0216704554 4267.7274
|
||
|
|
69 -154.3904522058 0.211E-03 0.7034089479 0.0216747645 4285.8265
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 40.551895 GB ] [ VIRT MEM : 45.254337 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21020.627868 s ] [ CPU TIME: 1494280.495504 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 743204
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 40.551895 GB ] [ VIRT MEM : 45.254337 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21020.629863 s ] [ CPU TIME: 1494280.639250 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 743204
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 75
|
||
|
|
* Number of tasks 871511
|
||
|
|
* Number of fragmented tasks 12290
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 25.14601003780961
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3396583668 0.122E-02 0.6932431172 0.0206990858 1975.2399
|
||
|
|
5 -154.3378971959 0.149E-02 0.6840391041 0.0203473095 2132.9888
|
||
|
|
6 -154.3380128155 0.120E-02 0.6847311481 0.0203647120 2555.7790
|
||
|
|
7 -154.3380399417 0.101E-02 0.6855115157 0.0203467510 2713.8507
|
||
|
|
8 -154.3378383419 0.895E-03 0.6850811796 0.0202968699 2905.4581
|
||
|
|
12 -154.3383794705 0.614E-03 0.6875187031 0.0204078583 3185.1739
|
||
|
|
14 -154.3381685492 0.542E-03 0.6862361546 0.0203729890 3565.6465
|
||
|
|
19 -154.3382500931 0.482E-03 0.6865558323 0.0203881712 3647.6889
|
||
|
|
20 -154.3380905696 0.485E-03 0.6855698068 0.0203617422 4191.3318
|
||
|
|
25 -154.3375319194 0.457E-03 0.6823387327 0.0202635689 4238.5310
|
||
|
|
28 -154.3375637930 0.381E-03 0.6821382262 0.0202815342 4685.9149
|
||
|
|
29 -154.3375644175 0.367E-03 0.6820878749 0.0202845039 4736.9109
|
||
|
|
30 -154.3377130653 0.385E-03 0.6827205663 0.0203186084 4883.4666
|
||
|
|
32 -154.3376976572 0.349E-03 0.6825892522 0.0203174978 5148.0641
|
||
|
|
34 -154.3377360038 0.360E-03 0.6826936841 0.0203294911 5163.2612
|
||
|
|
37 -154.3377483304 0.345E-03 0.6828385333 0.0203300163 5455.1788
|
||
|
|
39 -154.3378850674 0.348E-03 0.6835616596 0.0203580051 5502.6539
|
||
|
|
41 -154.3378322672 0.324E-03 0.6832874177 0.0203475750 5821.6299
|
||
|
|
45 -154.3378509718 0.305E-03 0.6833206979 0.0203519794 6070.3722
|
||
|
|
47 -154.3377187291 0.286E-03 0.6825700406 0.0203281706 6426.8442
|
||
|
|
50 -154.3376150060 0.282E-03 0.6820692661 0.0203097917 6594.4438
|
||
|
|
59 -154.3376316666 0.253E-03 0.6823113927 0.0203063721 6619.7968
|
||
|
|
63 -154.3376916647 0.243E-03 0.6827834284 0.0203133014 7136.4042
|
||
|
|
67 -154.3376060694 0.224E-03 0.6820286313 0.0203040575 7463.3919
|
||
|
|
68 -154.3375884065 0.221E-03 0.6819927544 0.0202990473 7466.6239
|
||
|
|
76 -154.3375865614 0.206E-03 0.6820068083 0.0202978465 7619.0735
|
||
|
|
80 -154.3376226940 0.198E-03 0.6823225026 0.0202998211 7626.0737
|
||
|
|
84 -154.3375438356 0.195E-03 0.6818550201 0.0202861755 7695.8962
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1470483
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.019058 0.9812987
|
||
|
|
# Total weight 1.019058 1.952986
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.386093 GB ] [ VIRT MEM : 48.794277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28722.130497 s ] [ CPU TIME: 2045060.932232 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1020093
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.386093 GB ] [ VIRT MEM : 48.794277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28722.133045 s ] [ CPU TIME: 2045061.115621 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1020093
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 103
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.122699 0.8907107
|
||
|
|
# Total weight 1.122699 1.772698
|
||
|
|
* Correlation ratio 0.8322177512589458
|
||
|
|
|
||
|
|
Summary at N_det = 1039789
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.27195811 -154.22436959
|
||
|
|
# Excit. (au) 0.00000000 0.04758852
|
||
|
|
# Excit. (eV) 0.00000000 1.29495013
|
||
|
|
# PT2 -0.11844518 0.00021399 -0.11317425 0.00019456
|
||
|
|
# rPT2 -0.11593323 0.00020945 -0.11092403 0.00019069
|
||
|
|
#
|
||
|
|
# E+PT2 -154.39040328 0.00021399 -154.33754384 0.00019456
|
||
|
|
# E+rPT2 -154.38789134 0.00020945 -154.33529361 0.00019069
|
||
|
|
# Excit. (au) 0.00000000 0.00030263 0.05285945 0.00028921
|
||
|
|
# Excit. (eV) 0.00000000 0.00823504 1.43837938 0.00786993
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 1039789
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 99339
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.140818764800380E-012
|
||
|
|
E = -154.271958106677
|
||
|
|
Variance = 0.703065000748313
|
||
|
|
PT norm = 0.147197757430960
|
||
|
|
PT2 = -0.118445176048121
|
||
|
|
rPT2 = -0.115933229911676
|
||
|
|
E+PT2 = -154.390403282725 +/- 2.139931710216277E-004
|
||
|
|
E+rPT2 = -154.387891336589 +/- 2.094548745953128E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.99999999226476
|
||
|
|
E = -154.224369585315
|
||
|
|
Variance = 0.681855020135704
|
||
|
|
PT norm = 0.142429545608778
|
||
|
|
PT2 = -0.113174250298881
|
||
|
|
rPT2 = -0.110924026043574
|
||
|
|
E+PT2 = -154.337543835613 +/- 1.945560146771258E-004
|
||
|
|
E+rPT2 = -154.335293611358 +/- 1.906876907245817E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 4.758852136262703E-002 1.29495013037180
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.285944711186752E-002 1.43837938160127
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.259772523075412E-002 1.43125756368458
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.144853183738
|
||
|
|
Vee = 148.882875114529
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.151448325916
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.780506701275
|
||
|
|
Vee = 148.572991046107
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.144574433238
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1343 -154.39439874
|
||
|
|
-0.1641 -154.39350292
|
||
|
|
-0.2145 -154.39173855
|
||
|
|
-0.2904 -154.39406252
|
||
|
|
-0.3901 -154.39747812
|
||
|
|
-0.6006 -154.41730588
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1318 -154.34106600 0.05333273 1.45125820
|
||
|
|
-0.1651 -154.33949732 0.05400559 1.46956760
|
||
|
|
-0.2155 -154.34102530 0.05071325 1.37997848
|
||
|
|
-0.2857 -154.34264235 0.05142017 1.39921458
|
||
|
|
-0.3819 -154.34617851 0.05129961 1.39593399
|
||
|
|
-0.5987 -154.35177841 0.06552747 1.78309398
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 272069
|
||
|
|
* Number of unique alpha determinants 272069
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 45.053780 GB ] [ VIRT MEM : 50.095406 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29036.776613 s ] [ CPU TIME: 2066558.062579 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2510286
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 4.570857487618923
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.2719581159 0.000000 0.311E-02 -154.2243696006 2.000000 0.304E-02
|
||
|
|
2 -154.2856249657 0.000000 0.335E-03 -154.2382889028 2.000000 0.259E-03
|
||
|
|
3 -154.2861082517 0.000000 0.735E-04 -154.2387592667 2.000000 0.573E-04
|
||
|
|
4 -154.2862212213 0.000000 0.181E-04 -154.2388484657 2.000000 0.948E-05
|
||
|
|
5 -154.2862633268 0.000001 0.397E-05 -154.2388716911 2.000000 0.189E-05
|
||
|
|
6 -154.2862760523 0.000000 0.127E-05 -154.2388772070 2.000000 0.407E-06
|
||
|
|
7 -154.2862794439 0.000000 0.313E-06 -154.2388785159 2.000000 0.857E-07
|
||
|
|
8 -154.2862802041 0.000000 0.928E-07 -154.2388787602 2.000000 0.170E-07
|
||
|
|
9 -154.2862803997 0.000000 0.241E-07 -154.2388788039 2.000000 0.440E-08
|
||
|
|
10 -154.2862804529 0.000000 0.448E-08 -154.2388788152 2.000000 0.103E-08
|
||
|
|
11 -154.2862804636 0.000000 0.874E-09 -154.2388788185 2.000000 0.294E-09
|
||
|
|
12 -154.2862804655 0.000000 0.198E-09 -154.2388788194 2.000000 0.997E-10
|
||
|
|
13 -154.2862804660 0.000000 0.442E-10 -154.2388788197 2.000000 0.279E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 47.922649 GB ] [ VIRT MEM : 53.072483 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33102.526953 s ] [ CPU TIME: 2343620.211374 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 45.229527 GB ] [ VIRT MEM : 50.265831 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33102.888307 s ] [ CPU TIME: 2343627.513259 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2862804660209
|
||
|
|
* S^2 of state 1 0.4928063049029109E-10
|
||
|
|
* Energy of state 2 -154.2388788196815
|
||
|
|
* S^2 of state 2 2.000000005589300
|
||
|
|
* Saved determinants 2510286
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.122699 0.8907107
|
||
|
|
# Total weight 1.122699 1.768184
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.792084 GB ] [ VIRT MEM : 49.824406 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33163.932368 s ] [ CPU TIME: 2344400.033691 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2461575
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.792084 GB ] [ VIRT MEM : 49.824406 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33163.938037 s ] [ CPU TIME: 2344400.435797 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2461575
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 247
|
||
|
|
* PT2 Energy denominator -154.2862804660209
|
||
|
|
* PT2 Energy denominator -154.2388788196815
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 46.640675 GB ] [ VIRT MEM : 51.666252 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33167.216487 s ] [ CPU TIME: 2344532.014990 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 671501
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 46.640675 GB ] [ VIRT MEM : 51.666252 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33167.218121 s ] [ CPU TIME: 2344532.016565 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 671501
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 68
|
||
|
|
* Number of tasks 745862
|
||
|
|
* Number of fragmented tasks 7323
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 60.53272832285613
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3910449690 0.266E-03 0.6346740273 0.0187165813 1646.1588
|
||
|
|
4 -154.3919387299 0.914E-03 0.6392704314 0.0189099274 1996.4368
|
||
|
|
5 -154.3917746186 0.676E-03 0.6385218464 0.0188814282 2024.5048
|
||
|
|
6 -154.3910974001 0.946E-03 0.6354549414 0.0187250069 2350.8340
|
||
|
|
7 -154.3912381929 0.806E-03 0.6355694684 0.0187692522 2448.8378
|
||
|
|
8 -154.3909235930 0.766E-03 0.6336185679 0.0187130884 2675.0235
|
||
|
|
9 -154.3909920695 0.673E-03 0.6349555774 0.0187043066 2802.9078
|
||
|
|
11 -154.3905715974 0.674E-03 0.6328044426 0.0186206191 3003.3858
|
||
|
|
12 -154.3908490860 0.658E-03 0.6347168335 0.0186615509 3569.8787
|
||
|
|
18 -154.3912443039 0.518E-03 0.6374612626 0.0187112602 3701.1660
|
||
|
|
19 -154.3910730775 0.507E-03 0.6368217973 0.0186689713 3861.0824
|
||
|
|
20 -154.3910192031 0.484E-03 0.6367670772 0.0186513060 4160.7728
|
||
|
|
24 -154.3909853096 0.412E-03 0.6371591334 0.0186280221 4220.2588
|
||
|
|
27 -154.3909342349 0.387E-03 0.6368390753 0.0186155920 4466.7299
|
||
|
|
28 -154.3910392908 0.387E-03 0.6375594179 0.0186305087 4551.8288
|
||
|
|
29 -154.3911084341 0.374E-03 0.6379869861 0.0186438545 4750.5299
|
||
|
|
30 -154.3910651625 0.364E-03 0.6376803395 0.0186380808 4894.4509
|
||
|
|
32 -154.3909620699 0.353E-03 0.6369270337 0.0186213865 4932.1819
|
||
|
|
33 -154.3909881144 0.343E-03 0.6373829914 0.0186201467 5372.0528
|
||
|
|
39 -154.3911212421 0.314E-03 0.6376901333 0.0186573034 5553.2653
|
||
|
|
41 -154.3910275076 0.289E-03 0.6371901557 0.0186395828 5675.1600
|
||
|
|
42 -154.3909719395 0.287E-03 0.6368313056 0.0186304115 5719.1176
|
||
|
|
43 -154.3909879818 0.288E-03 0.6369082086 0.0186332903 5826.4330
|
||
|
|
44 -154.3909682031 0.282E-03 0.6368920776 0.0186271238 5885.8519
|
||
|
|
46 -154.3909898451 0.282E-03 0.6369522909 0.0186319766 6146.9841
|
||
|
|
49 -154.3907965775 0.286E-03 0.6356776011 0.0186006832 6235.0835
|
||
|
|
51 -154.3907994369 0.283E-03 0.6357257523 0.0186010458 6352.3361
|
||
|
|
54 -154.3908393101 0.266E-03 0.6356944812 0.0186146682 6426.6448
|
||
|
|
56 -154.3908595587 0.257E-03 0.6357421152 0.0186211353 6469.6580
|
||
|
|
58 -154.3907951138 0.260E-03 0.6352796994 0.0186107754 6482.9322
|
||
|
|
59 -154.3907828334 0.263E-03 0.6353299290 0.0186057860 6645.1691
|
||
|
|
60 -154.3908076167 0.260E-03 0.6355773271 0.0186070489 6663.7369
|
||
|
|
61 -154.3908237649 0.256E-03 0.6356912270 0.0186085971 6751.8058
|
||
|
|
62 -154.3908773295 0.253E-03 0.6362021897 0.0186134988 6766.8660
|
||
|
|
67 -154.3908177501 0.241E-03 0.6358694683 0.0186015235 6792.8400
|
||
|
|
68 -154.3908070530 0.238E-03 0.6357193814 0.0186015249 6870.9775
|
||
|
|
69 -154.3908237184 0.235E-03 0.6358748006 0.0186032816 6961.2810
|
||
|
|
70 -154.3908620089 0.235E-03 0.6361781873 0.0186074799 7089.7298
|
||
|
|
71 -154.3908363456 0.231E-03 0.6359837819 0.0186044086 7150.0560
|
||
|
|
73 -154.3907846734 0.230E-03 0.6356385732 0.0185955210 7152.4038
|
||
|
|
74 -154.3908536980 0.237E-03 0.6361075238 0.0186061284 7356.4803
|
||
|
|
76 -154.3907993440 0.232E-03 0.6358352863 0.0185957995 7372.9790
|
||
|
|
78 -154.3908357551 0.228E-03 0.6361031187 0.0186008933 7501.2127
|
||
|
|
81 -154.3908190679 0.218E-03 0.6361993987 0.0185923119 7576.5309
|
||
|
|
82 -154.3908108939 0.216E-03 0.6361128255 0.0185914952 7640.6780
|
||
|
|
83 -154.3908209794 0.213E-03 0.6361178148 0.0185943543 7763.2970
|
||
|
|
85 -154.3908626807 0.210E-03 0.6363326250 0.0186021534 7820.1608
|
||
|
|
87 -154.3909250062 0.212E-03 0.6366225587 0.0186151794 7830.1129
|
||
|
|
89 -154.3909269969 0.208E-03 0.6367196601 0.0186134215 7845.2355
|
||
|
|
90 -154.3909001978 0.207E-03 0.6365634360 0.0186089507 7894.6188
|
||
|
|
91 -154.3908988912 0.206E-03 0.6365759244 0.0186078046 7964.3503
|
||
|
|
93 -154.3909109141 0.202E-03 0.6367492650 0.0186078606 8079.0553
|
||
|
|
95 -154.3908908568 0.202E-03 0.6365506831 0.0186063442 8540.6035
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 48.057087 GB ] [ VIRT MEM : 53.112476 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 41717.066067 s ] [ CPU TIME: 2955735.813755 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1794990
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 48.057087 GB ] [ VIRT MEM : 53.112476 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 41717.070131 s ] [ CPU TIME: 2955735.817754 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1794990
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 180
|
||
|
|
* Number of tasks 2060542
|
||
|
|
* Number of fragmented tasks 13334
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 60.59256922192871
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3380373351 0.171E-02 0.6172995299 0.0171957904 3527.0810
|
||
|
|
4 -154.3389068398 0.149E-02 0.6218029574 0.0173438566 3795.9528
|
||
|
|
6 -154.3390821940 0.989E-03 0.6225962086 0.0173755083 3797.1437
|
||
|
|
7 -154.3389950507 0.833E-03 0.6212959947 0.0173780700 4656.5107
|
||
|
|
9 -154.3383996943 0.753E-03 0.6172356877 0.0172909709 4691.2998
|
||
|
|
10 -154.3382087321 0.699E-03 0.6156093700 0.0172692283 4707.1960
|
||
|
|
12 -154.3378436583 0.630E-03 0.6132780297 0.0172086547 4916.8201
|
||
|
|
13 -154.3376930636 0.580E-03 0.6125614528 0.0171781166 5245.7950
|
||
|
|
14 -154.3374763927 0.580E-03 0.6111715898 0.0171411224 5967.8167
|
||
|
|
18 -154.3376602020 0.467E-03 0.6123752999 0.0171716319 6177.0689
|
||
|
|
19 -154.3377770507 0.446E-03 0.6131203041 0.0171887132 6491.4327
|
||
|
|
22 -154.3379948594 0.403E-03 0.6145087818 0.0172224761 7227.7166
|
||
|
|
27 -154.3381882586 0.392E-03 0.6155587974 0.0172563355 7615.7640
|
||
|
|
28 -154.3380523659 0.401E-03 0.6147385875 0.0172326205 7754.9638
|
||
|
|
29 -154.3379471728 0.402E-03 0.6139922663 0.0172181296 8734.7328
|
||
|
|
35 -154.3379568014 0.344E-03 0.6139308923 0.0172247255 9465.8639
|
||
|
|
36 -154.3379925875 0.336E-03 0.6139695814 0.0172351152 9514.6527
|
||
|
|
38 -154.3379061056 0.324E-03 0.6134159263 0.0172220934 9562.4632
|
||
|
|
40 -154.3377774068 0.323E-03 0.6125913083 0.0172015950 10218.1378
|
||
|
|
41 -154.3376936472 0.326E-03 0.6121369391 0.0171860805 10303.8918
|
||
|
|
44 -154.3378370069 0.321E-03 0.6132978050 0.0172041851 10349.6629
|
||
|
|
47 -154.3377801762 0.308E-03 0.6131612917 0.0171904062 10605.0690
|
||
|
|
51 -154.3378564488 0.303E-03 0.6138673224 0.0171973054 10811.5828
|
||
|
|
53 -154.3378421088 0.292E-03 0.6138325978 0.0171941535 11044.6870
|
||
|
|
55 -154.3378870551 0.287E-03 0.6140962696 0.0172023645 11052.4498
|
||
|
|
56 -154.3378214356 0.289E-03 0.6136999835 0.0171909987 11125.4929
|
||
|
|
58 -154.3377425013 0.280E-03 0.6131316396 0.0171784632 11993.2642
|
||
|
|
59 -154.3376743668 0.284E-03 0.6127225219 0.0171672146 12124.7826
|
||
|
|
65 -154.3376906003 0.287E-03 0.6130112162 0.0171645871 12219.1518
|
||
|
|
68 -154.3376462113 0.271E-03 0.6126749019 0.0171588496 12260.6807
|
||
|
|
71 -154.3376183537 0.260E-03 0.6124856795 0.0171539939 12511.0868
|
||
|
|
73 -154.3376327563 0.253E-03 0.6124841209 0.0171574906 12988.7759
|
||
|
|
78 -154.3376654669 0.244E-03 0.6128402488 0.0171603582 13319.6728
|
||
|
|
80 -154.3376449555 0.240E-03 0.6127002778 0.0171579960 13346.3712
|
||
|
|
82 -154.3375789065 0.239E-03 0.6123488666 0.0171457240 13353.2627
|
||
|
|
83 -154.3375700474 0.236E-03 0.6122985211 0.0171444824 13370.7380
|
||
|
|
85 -154.3375656796 0.232E-03 0.6122283068 0.0171450029 13438.5627
|
||
|
|
86 -154.3375589232 0.229E-03 0.6121877953 0.0171438276 13499.4630
|
||
|
|
87 -154.3375776656 0.227E-03 0.6123415535 0.0171461721 14191.8167
|
||
|
|
91 -154.3375887542 0.218E-03 0.6123501364 0.0171495843 14473.3158
|
||
|
|
95 -154.3375782209 0.213E-03 0.6122920011 0.0171463272 14866.1301
|
||
|
|
107 -154.3376324482 0.182E-03 0.6124633371 0.0171605181 14965.5527
|
||
|
|
108 -154.3376042615 0.183E-03 0.6122470181 0.0171565254 14973.4858
|
||
|
|
111 -154.3375858353 0.181E-03 0.6121394440 0.0171534970 15033.4017
|
||
|
|
112 -154.3376043353 0.180E-03 0.6121789542 0.0171585168 15121.6816
|
||
|
|
114 -154.3376665612 0.179E-03 0.6125439522 0.0171691827 15124.7230
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 3550080
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.122699 0.8907107
|
||
|
|
# Total weight 1.122699 1.768184
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 46.273071 GB ] [ VIRT MEM : 50.690662 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 56858.304865 s ] [ CPU TIME: 4040735.820296 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2461575
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 46.273071 GB ] [ VIRT MEM : 50.690662 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 56858.310562 s ] [ CPU TIME: 4040736.224237 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2461575
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 247
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.269669 0.7876071
|
||
|
|
# Total weight 1.269669 1.563509
|
||
|
|
* Correlation ratio 0.8516037886245477
|
||
|
|
|
||
|
|
Summary at N_det = 2510286
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.28628047 -154.23887882
|
||
|
|
# Excit. (au) 0.00000000 0.04740165
|
||
|
|
# Excit. (eV) 0.00000000 1.28986500
|
||
|
|
# PT2 -0.10461039 0.00020157 -0.09878774 0.00017909
|
||
|
|
# rPT2 -0.10269953 0.00019789 -0.09712027 0.00017607
|
||
|
|
#
|
||
|
|
# E+PT2 -154.39089086 0.00020157 -154.33766656 0.00017909
|
||
|
|
# E+rPT2 -154.38897999 0.00019789 -154.33599909 0.00017607
|
||
|
|
# Excit. (au) 0.00000000 0.00028506 0.05322430 0.00026964
|
||
|
|
# Excit. (eV) 0.00000000 0.00775690 1.44830742 0.00733717
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 2510286
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 196565
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.928063049029109E-011
|
||
|
|
E = -154.286280466021
|
||
|
|
Variance = 0.636550683089395
|
||
|
|
PT norm = 0.136405074029119
|
||
|
|
PT2 = -0.104610390797002
|
||
|
|
rPT2 = -0.102699528027205
|
||
|
|
E+PT2 = -154.390890856818 +/- 2.015683822906340E-004
|
||
|
|
E+rPT2 = -154.388979994048 +/- 1.978864390883108E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.00000000558930
|
||
|
|
E = -154.238878819681
|
||
|
|
Variance = 0.612543952179124
|
||
|
|
PT norm = 0.131031228041989
|
||
|
|
PT2 = -9.878774152790912E-002
|
||
|
|
rPT2 = -9.712026593602563E-002
|
||
|
|
E+PT2 = -154.337666561209 +/- 1.790915817040356E-004
|
||
|
|
E+rPT2 = -154.335999085617 +/- 1.760686272707781E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 4.740164633938093E-002 1.28986499999190
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.322429560847383E-002 1.44830741875641
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.298090843058390E-002 1.44168451372144
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.136316391778
|
||
|
|
Vee = 148.844512490690
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.166951798451
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.800068171474
|
||
|
|
Vee = 148.554381871875
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.168235843301
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1159 -154.39742847
|
||
|
|
-0.1343 -154.39571953
|
||
|
|
-0.1641 -154.39442409
|
||
|
|
-0.2145 -154.39263725
|
||
|
|
-0.2904 -154.39418537
|
||
|
|
-0.3901 -154.39699609
|
||
|
|
-0.6006 -154.41410421
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1109 -154.34096265 0.05646582 1.53651382
|
||
|
|
-0.1318 -154.34102303 0.05469650 1.48836825
|
||
|
|
-0.1651 -154.33994989 0.05447420 1.48231907
|
||
|
|
-0.2155 -154.34092107 0.05171618 1.40726953
|
||
|
|
-0.2857 -154.34224478 0.05194059 1.41337602
|
||
|
|
-0.3819 -154.34525291 0.05174318 1.40800410
|
||
|
|
-0.5987 -154.35029466 0.06380955 1.73634704
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 535767
|
||
|
|
* Number of unique alpha determinants 535767
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 47.967377 GB ] [ VIRT MEM : 53.745804 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 58189.617877 s ] [ CPU TIME: 4130666.536474 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 6046083
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 10.46342401206493
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.2862685240 0.000004 0.277E-02 -154.0913015319 2.012692 0.109E+00
|
||
|
|
2 -154.2985302403 0.000001 0.353E-03 -154.2280840345 2.000964 0.122E-01
|
||
|
|
3 -154.2989499470 0.000000 0.602E-04 -154.2461646528 2.000220 0.130E-02
|
||
|
|
4 -154.2990546622 0.000000 0.130E-04 -154.2489533467 2.000054 0.408E-03
|
||
|
|
5 -154.2990908078 0.000001 0.405E-05 -154.2497375681 2.000017 0.895E-04
|
||
|
|
6 -154.2991058511 0.000000 0.166E-05 -154.2500027128 2.000003 0.256E-04
|
||
|
|
7 -154.2991109018 0.000000 0.492E-06 -154.2500678784 2.000001 0.489E-05
|
||
|
|
8 -154.2991119424 0.000000 0.126E-06 -154.2500811596 2.000000 0.132E-05
|
||
|
|
9 -154.2991122046 0.000000 0.378E-07 -154.2500839702 2.000000 0.361E-06
|
||
|
|
10 -154.2991122971 0.000000 0.109E-07 -154.2500848875 2.000000 0.862E-07
|
||
|
|
11 -154.2991123272 0.000000 0.238E-08 -154.2500851506 2.000000 0.234E-07
|
||
|
|
12 -154.2991123329 0.000000 0.597E-09 -154.2500852159 2.000000 0.745E-08
|
||
|
|
13 -154.2991123343 0.000000 0.121E-09 -154.2500852358 2.000000 0.196E-08
|
||
|
|
14 -154.2991123347 0.000000 0.262E-10 -154.2500852415 2.000000 0.532E-09
|
||
|
|
1 -154.2991123347 0.000000 0.262E-10 -154.2500852415 2.000000 0.532E-09
|
||
|
|
2 -154.2991123348 0.000000 0.891E-11 -154.2500852427 2.000000 0.197E-09
|
||
|
|
3 -154.2991123348 0.000000 0.320E-11 -154.2500852434 2.000000 0.815E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 55.122669 GB ] [ VIRT MEM : 60.888954 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 80812.409029 s ] [ CPU TIME: 5658674.253800 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 48.185463 GB ] [ VIRT MEM : 53.950462 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 80813.370255 s ] [ CPU TIME: 5658681.891054 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2991123347872
|
||
|
|
* S^2 of state 1 0.3122285482920039E-11
|
||
|
|
* Energy of state 2 -154.2500852433604
|
||
|
|
* S^2 of state 2 1.999999994105213
|
||
|
|
* Saved determinants 6046083
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.269669 0.7876071
|
||
|
|
# Total weight 1.269669 1.555511
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 47.359776 GB ] [ VIRT MEM : 52.168915 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 80965.163174 s ] [ CPU TIME: 5660573.912934 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5925010
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 47.359776 GB ] [ VIRT MEM : 52.168915 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 80965.176834 s ] [ CPU TIME: 5660574.881370 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5925010
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.2991123347872
|
||
|
|
* PT2 Energy denominator -154.2500852433604
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 51.750191 GB ] [ VIRT MEM : 56.548832 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 80972.837408 s ] [ CPU TIME: 5660804.141974 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1808533
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 51.750191 GB ] [ VIRT MEM : 56.548832 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 80972.841557 s ] [ CPU TIME: 5660804.146060 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1808533
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 181
|
||
|
|
* Number of tasks 1968397
|
||
|
|
* Number of fragmented tasks 7918
|
||
|
|
* Number of threads for PT2 58
|
||
|
|
* Memory (Gb) 117.9234088544175
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3915776974 0.150E-02 0.5810157782 0.0159020586 3249.3109
|
||
|
|
4 -154.3920439347 0.106E-02 0.5843231303 0.0159559178 3725.0609
|
||
|
|
5 -154.3922679333 0.923E-03 0.5845905214 0.0160378992 4115.5140
|
||
|
|
6 -154.3925846771 0.784E-03 0.5872728815 0.0160725192 4322.0874
|
||
|
|
7 -154.3928098019 0.692E-03 0.5888379859 0.0160979663 5431.3783
|
||
|
|
10 -154.3919533707 0.910E-03 0.5843432356 0.0159302459 5518.8253
|
||
|
|
11 -154.3921282854 0.840E-03 0.5860115048 0.0159441661 5627.8484
|
||
|
|
12 -154.3925786165 0.859E-03 0.5877582305 0.0160472209 6449.9124
|
||
|
|
15 -154.3924971070 0.679E-03 0.5875429036 0.0160245201 6732.2572
|
||
|
|
18 -154.3924729695 0.561E-03 0.5874299216 0.0160177285 7160.8207
|
||
|
|
19 -154.3920021244 0.676E-03 0.5844717241 0.0159371700 7641.6316
|
||
|
|
20 -154.3919692359 0.641E-03 0.5844919203 0.0159290969 7806.9082
|
||
|
|
21 -154.3919183249 0.612E-03 0.5839426593 0.0159252822 8240.3335
|
||
|
|
24 -154.3917806124 0.565E-03 0.5823709338 0.0159179775 8548.5198
|
||
|
|
27 -154.3916223173 0.500E-03 0.5813551691 0.0158913136 8846.2091
|
||
|
|
28 -154.3915736293 0.484E-03 0.5809717379 0.0158842493 9454.8871
|
||
|
|
30 -154.3917138324 0.527E-03 0.5815544830 0.0159124699 9707.9403
|
||
|
|
32 -154.3917540277 0.489E-03 0.5814323471 0.0159299720 9881.3134
|
||
|
|
33 -154.3917302685 0.475E-03 0.5812021851 0.0159272775 10095.2733
|
||
|
|
34 -154.3916202293 0.465E-03 0.5804842826 0.0159089675 10291.6294
|
||
|
|
35 -154.3916112249 0.452E-03 0.5805269575 0.0159063997 10500.7445
|
||
|
|
37 -154.3915810697 0.420E-03 0.5803272700 0.0159018417 10608.6786
|
||
|
|
38 -154.3916150768 0.410E-03 0.5807432366 0.0159031031 10929.4870
|
||
|
|
41 -154.3917327576 0.382E-03 0.5814743376 0.0159206940 11321.5483
|
||
|
|
42 -154.3917642316 0.356E-03 0.5814915073 0.0159315296 11403.5250
|
||
|
|
43 -154.3917496824 0.348E-03 0.5813863576 0.0159288247 11528.2799
|
||
|
|
44 -154.3917749916 0.336E-03 0.5815434016 0.0159320572 12090.2233
|
||
|
|
46 -154.3918506357 0.333E-03 0.5817701730 0.0159502826 12644.6207
|
||
|
|
53 -154.3920419753 0.312E-03 0.5826578175 0.0159896689 13444.4078
|
||
|
|
61 -154.3919374854 0.293E-03 0.5821137219 0.0159726738 13553.9707
|
||
|
|
63 -154.3920111469 0.288E-03 0.5825004555 0.0159857026 13819.6971
|
||
|
|
69 -154.3921130888 0.261E-03 0.5829650186 0.0160071761 13834.9548
|
||
|
|
71 -154.3920357085 0.260E-03 0.5824655527 0.0159938819 14007.0206
|
||
|
|
72 -154.3920205936 0.257E-03 0.5823865426 0.0159923406 14074.3845
|
||
|
|
74 -154.3919642186 0.254E-03 0.5820856945 0.0159815961 14126.2009
|
||
|
|
75 -154.3919686693 0.249E-03 0.5820012787 0.0159859016 14213.1374
|
||
|
|
76 -154.3919265586 0.250E-03 0.5816175396 0.0159813341 14393.5274
|
||
|
|
77 -154.3919180691 0.246E-03 0.5815325646 0.0159801554 14564.1184
|
||
|
|
78 -154.3918866636 0.245E-03 0.5812599731 0.0159769598 14566.8002
|
||
|
|
79 -154.3918609003 0.244E-03 0.5809801040 0.0159755702 14656.2253
|
||
|
|
80 -154.3918545246 0.236E-03 0.5809576199 0.0159747574 14933.6239
|
||
|
|
82 -154.3918506879 0.231E-03 0.5809453970 0.0159739562 14943.4411
|
||
|
|
84 -154.3918710228 0.227E-03 0.5810024016 0.0159779946 15318.6544
|
||
|
|
87 -154.3919405007 0.232E-03 0.5812600682 0.0159938937 15417.6041
|
||
|
|
91 -154.3920164447 0.227E-03 0.5818353436 0.0160040773 15566.8514
|
||
|
|
92 -154.3920120567 0.225E-03 0.5818024884 0.0160030316 15769.1095
|
||
|
|
94 -154.3919958802 0.221E-03 0.5816884914 0.0160008942 15800.8575
|
||
|
|
96 -154.3920012010 0.219E-03 0.5818560963 0.0159976254 16108.5423
|
||
|
|
97 -154.3919895583 0.217E-03 0.5818312958 0.0159946054 16217.9467
|
||
|
|
100 -154.3919524105 0.212E-03 0.5815951662 0.0159887132 16463.8096
|
||
|
|
103 -154.3919620350 0.210E-03 0.5817945153 0.0159875091 16555.5513
|
||
|
|
104 -154.3919883384 0.209E-03 0.5819490509 0.0159920377 16566.5218
|
||
|
|
105 -154.3920270752 0.214E-03 0.5822537111 0.0159969997 16748.3463
|
||
|
|
109 -154.3920118024 0.210E-03 0.5821772478 0.0159940671 16786.6879
|
||
|
|
111 -154.3920015629 0.206E-03 0.5820857665 0.0159923974 16825.2739
|
||
|
|
112 -154.3919506653 0.205E-03 0.5816744084 0.0159866411 16856.0155
|
||
|
|
113 -154.3919295790 0.204E-03 0.5815351818 0.0159831471 17016.3031
|
||
|
|
114 -154.3919630688 0.205E-03 0.5816611736 0.0159905549 17191.3052
|
||
|
|
115 -154.3920044934 0.208E-03 0.5818599024 0.0159986961 17318.6562
|
||
|
|
118 -154.3919878096 0.199E-03 0.5817668066 0.0159958552 17323.1102
|
||
|
|
120 -154.3920054619 0.199E-03 0.5818860327 0.0159985830 17385.6137
|
||
|
|
121 -154.3919851180 0.198E-03 0.5817375396 0.0159956611 17585.6567
|
||
|
|
123 -154.3920476080 0.205E-03 0.5820266129 0.0160087855 17806.6914
|
||
|
|
124 -154.3920273941 0.204E-03 0.5819038991 0.0160052013 17874.2386
|
||
|
|
125 -154.3919997788 0.204E-03 0.5817333709 0.0160004943 18163.3031
|
||
|
|
128 -154.3919780885 0.197E-03 0.5815525985 0.0159977405 18237.7599
|
||
|
|
129 -154.3919752301 0.196E-03 0.5815453000 0.0159967950 18257.0235
|
||
|
|
131 -154.3919458231 0.195E-03 0.5814628375 0.0159894926 18522.1789
|
||
|
|
136 -154.3919386047 0.188E-03 0.5814056711 0.0159886203 18654.2013
|
||
|
|
137 -154.3919524069 0.187E-03 0.5815127787 0.0159903727 18674.7839
|
||
|
|
138 -154.3919602968 0.186E-03 0.5815487060 0.0159918090 18775.5000
|
||
|
|
140 -154.3919625315 0.182E-03 0.5815396440 0.0159922611 18802.9410
|
||
|
|
141 -154.3919626810 0.181E-03 0.5815206632 0.0159928853 18840.0194
|
||
|
|
142 -154.3919889008 0.182E-03 0.5816340086 0.0159987604 19031.4841
|
||
|
|
144 -154.3920025514 0.180E-03 0.5816959520 0.0160014716 19222.7760
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 50.815598 GB ] [ VIRT MEM : 56.694954 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 100214.597461 s ] [ CPU TIME: 6772320.617397 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 4127433
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 50.815598 GB ] [ VIRT MEM : 56.694954 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 100214.606232 s ] [ CPU TIME: 6772320.626092 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 4127433
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 4608211
|
||
|
|
* Number of fragmented tasks 14016
|
||
|
|
* Number of threads for PT2 58
|
||
|
|
* Memory (Gb) 118.0443255450949
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3379102657 0.610E-03 0.5616905252 0.0147285569 5123.8526
|
||
|
|
4 -154.3386402538 0.954E-03 0.5645307479 0.0148972701 6036.3035
|
||
|
|
5 -154.3382272398 0.840E-03 0.5621355462 0.0148325400 6286.6473
|
||
|
|
6 -154.3380887008 0.692E-03 0.5605892442 0.0148302224 7086.7463
|
||
|
|
7 -154.3385756901 0.771E-03 0.5633172080 0.0149205098 7473.8898
|
||
|
|
8 -154.3382786229 0.712E-03 0.5624132900 0.0148521041 8154.0261
|
||
|
|
9 -154.3382721840 0.625E-03 0.5625844507 0.0148488544 8551.0488
|
||
|
|
11 -154.3380010271 0.563E-03 0.5604862013 0.0148195150 9026.3448
|
||
|
|
12 -154.3384313855 0.665E-03 0.5632746558 0.0148897020 9108.3195
|
||
|
|
13 -154.3384464740 0.611E-03 0.5633904531 0.0148888757 9388.9200
|
||
|
|
14 -154.3384784919 0.566E-03 0.5631686687 0.0149064918 11848.7848
|
||
|
|
18 -154.3383236157 0.478E-03 0.5622806767 0.0148831107 11945.8725
|
||
|
|
19 -154.3381364835 0.490E-03 0.5615225366 0.0148419501 12374.2483
|
||
|
|
20 -154.3382996096 0.496E-03 0.5623656506 0.0148715433 12891.9588
|
||
|
|
24 -154.3384820630 0.446E-03 0.5640916409 0.0148866574 13121.0187
|
||
|
|
27 -154.3386890957 0.510E-03 0.5655371112 0.0149167614 13509.6109
|
||
|
|
28 -154.3386762388 0.483E-03 0.5652251648 0.0149205332 14136.1749
|
||
|
|
29 -154.3388218960 0.489E-03 0.5663902631 0.0149381998 14711.7924
|
||
|
|
30 -154.3387941020 0.473E-03 0.5661182360 0.0149351410 15214.9632
|
||
|
|
32 -154.3386539311 0.448E-03 0.5653061886 0.0149110341 15659.7418
|
||
|
|
34 -154.3388413243 0.444E-03 0.5663938028 0.0149451405 16187.1976
|
||
|
|
36 -154.3388080509 0.420E-03 0.5657329204 0.0149510273 16483.5328
|
||
|
|
39 -154.3387866681 0.397E-03 0.5657354203 0.0149440042 17086.9257
|
||
|
|
41 -154.3386853397 0.384E-03 0.5647922123 0.0149347860 17532.1704
|
||
|
|
42 -154.3386415824 0.380E-03 0.5645684677 0.0149257396 18264.9597
|
||
|
|
46 -154.3385797900 0.348E-03 0.5639969485 0.0149221237 20203.2123
|
||
|
|
50 -154.3385409297 0.333E-03 0.5637240986 0.0149163141 20506.6451
|
||
|
|
53 -154.3385866168 0.314E-03 0.5640808037 0.0149201430 20587.3773
|
||
|
|
54 -154.3386469976 0.306E-03 0.5644557961 0.0149302647 20791.0830
|
||
|
|
56 -154.3386544041 0.295E-03 0.5644850098 0.0149302204 20811.1881
|
||
|
|
61 -154.3386262716 0.281E-03 0.5643799778 0.0149231082 21400.4754
|
||
|
|
63 -154.3386734768 0.277E-03 0.5646238572 0.0149319473 21534.4918
|
||
|
|
67 -154.3385814689 0.267E-03 0.5640032967 0.0149187803 22084.6368
|
||
|
|
70 -154.3385993471 0.268E-03 0.5640469478 0.0149236962 22681.8620
|
||
|
|
71 -154.3386357608 0.267E-03 0.5642527810 0.0149298185 23661.3533
|
||
|
|
77 -154.3385876620 0.265E-03 0.5639939302 0.0149204951 23666.1557
|
||
|
|
81 -154.3386542309 0.252E-03 0.5644076108 0.0149309462 23881.8728
|
||
|
|
82 -154.3386926542 0.252E-03 0.5646403068 0.0149373667 24069.1862
|
||
|
|
83 -154.3386882117 0.249E-03 0.5646847194 0.0149347171 24227.1772
|
||
|
|
84 -154.3387059831 0.247E-03 0.5647235905 0.0149395648 24267.1049
|
||
|
|
85 -154.3387095589 0.244E-03 0.5646578781 0.0149428518 24348.1040
|
||
|
|
87 -154.3387112552 0.240E-03 0.5645712483 0.0149461624 24671.8500
|
||
|
|
88 -154.3387045073 0.237E-03 0.5644851530 0.0149461109 25640.4634
|
||
|
|
91 -154.3386455896 0.233E-03 0.5641449195 0.0149348938 26566.2310
|
||
|
|
93 -154.3386224596 0.230E-03 0.5639853522 0.0149318493 27035.8806
|
||
|
|
108 -154.3385918411 0.218E-03 0.5639416098 0.0149229012 27210.8823
|
||
|
|
111 -154.3385803136 0.212E-03 0.5639343916 0.0149193155 27799.9738
|
||
|
|
116 -154.3385989671 0.204E-03 0.5639824524 0.0149240729 28378.3736
|
||
|
|
123 -154.3385934596 0.194E-03 0.5638710730 0.0149242457 28659.4291
|
||
|
|
124 -154.3385917647 0.193E-03 0.5638823113 0.0149236287 28792.3914
|
||
|
|
125 -154.3385754655 0.192E-03 0.5638266332 0.0149200868 29078.6039
|
||
|
|
126 -154.3385524906 0.192E-03 0.5636547687 0.0149169904 29400.3004
|
||
|
|
128 -154.3385189092 0.187E-03 0.5633865842 0.0149135473 29574.7147
|
||
|
|
129 -154.3385388388 0.187E-03 0.5634868615 0.0149172320 29634.5560
|
||
|
|
131 -154.3385054380 0.188E-03 0.5632979004 0.0149110374 29653.0329
|
||
|
|
132 -154.3385128578 0.186E-03 0.5633343656 0.0149121229 29739.5680
|
||
|
|
134 -154.3384930589 0.184E-03 0.5632220554 0.0149084871 30313.0651
|
||
|
|
136 -154.3384660367 0.181E-03 0.5630537274 0.0149040930 30378.6859
|
||
|
|
137 -154.3384389594 0.182E-03 0.5629045296 0.0148990050 30473.4291
|
||
|
|
138 -154.3384377340 0.181E-03 0.5629023569 0.0148986368 30680.1207
|
||
|
|
140 -154.3384299472 0.179E-03 0.5628143213 0.0148984172 30807.9444
|
||
|
|
141 -154.3384299941 0.177E-03 0.5627738632 0.0148992519 31062.2417
|
||
|
|
142 -154.3384249451 0.176E-03 0.5627519296 0.0148982668 31215.1072
|
||
|
|
143 -154.3384332128 0.177E-03 0.5627740612 0.0149003014 31230.7284
|
||
|
|
144 -154.3384349460 0.176E-03 0.5628057224 0.0149001101 31359.6178
|
||
|
|
146 -154.3384386901 0.174E-03 0.5628111644 0.0149013479 31381.3872
|
||
|
|
147 -154.3384315841 0.173E-03 0.5627492094 0.0149006381 31627.6434
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 8550452
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.269669 0.7876071
|
||
|
|
# Total weight 1.269669 1.555511
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 50.508251 GB ] [ VIRT MEM : 55.077206 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 131876.087915 s ] [ CPU TIME: 8602287.592440 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5925010
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 50.508251 GB ] [ VIRT MEM : 55.077206 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 131876.113873 s ] [ CPU TIME: 8602287.605028 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5925010
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.346301 0.7427757
|
||
|
|
# Total weight 1.346301 1.466969
|
||
|
|
* Correlation ratio 0.8681887712587896
|
||
|
|
|
||
|
|
Summary at N_det = 6046083
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.29911233 -154.25008524
|
||
|
|
# Excit. (au) 0.00000000 0.04902709
|
||
|
|
# Excit. (eV) 0.00000000 1.33409563
|
||
|
|
# PT2 -0.09289022 0.00017963 -0.08838082 0.00017552
|
||
|
|
# rPT2 -0.09142725 0.00017680 -0.08708268 0.00017295
|
||
|
|
#
|
||
|
|
# E+PT2 -154.39200255 0.00017963 -154.33846606 0.00017552
|
||
|
|
# E+rPT2 -154.39053958 0.00017680 -154.33716792 0.00017295
|
||
|
|
# Excit. (au) 0.00000000 0.00025403 0.05353649 0.00025115
|
||
|
|
# Excit. (eV) 0.00000000 0.00691264 1.45680266 0.00683411
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 6046083
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 390920
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.122285482920039E-012
|
||
|
|
E = -154.299112334787
|
||
|
|
Variance = 0.581695951990620
|
||
|
|
PT norm = 0.126496923286651
|
||
|
|
PT2 = -9.289021665136531E-002
|
||
|
|
rPT2 = -9.142724616824746E-002
|
||
|
|
E+PT2 = -154.392002551439 +/- 1.796296688481575E-004
|
||
|
|
E+rPT2 = -154.390539580955 +/- 1.768005990828947E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.99999999410521
|
||
|
|
E = -154.250085243360
|
||
|
|
Variance = 0.562957896854312
|
||
|
|
PT norm = 0.122094029148404
|
||
|
|
PT2 = -8.838081825353811E-002
|
||
|
|
rPT2 = -8.708268091316690E-002
|
||
|
|
E+PT2 = -154.338466061614 +/- 1.755247403913360E-004
|
||
|
|
E+rPT2 = -154.337167924274 +/- 1.729466332390882E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 4.902709142675121E-002 1.33409563098300
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.353648982457843E-002 1.45680265939995
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.337165668183275E-002 1.45231731937307
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.134093799451
|
||
|
|
Vee = 148.811732216752
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.184677611296
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.825559504057
|
||
|
|
Vee = 148.545257485705
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.191645138376
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1027 -154.40318908
|
||
|
|
-0.1159 -154.40022920
|
||
|
|
-0.1343 -154.39784439
|
||
|
|
-0.1641 -154.39594371
|
||
|
|
-0.2145 -154.39386820
|
||
|
|
-0.2904 -154.39473098
|
||
|
|
-0.3901 -154.39699302
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0971 -154.34730837 0.05588071 1.52059216
|
||
|
|
-0.1109 -154.34372380 0.05650539 1.53759067
|
||
|
|
-0.1318 -154.34239273 0.05545166 1.50891707
|
||
|
|
-0.1651 -154.34095706 0.05498665 1.49626353
|
||
|
|
-0.2155 -154.34135290 0.05251530 1.42901463
|
||
|
|
-0.2857 -154.34232253 0.05240845 1.42610720
|
||
|
|
-0.3819 -154.34486443 0.05212859 1.41849182
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 1063032
|
||
|
|
* Number of unique alpha determinants 1063032
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 55.663387 GB ] [ VIRT MEM : 63.075260 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 138129.304356 s ] [ CPU TIME: 9028220.888670 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 14543795
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 24.13928170874715
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.2449221870 1.995981 0.671E-02 -149.1098245280 1.689118 0.214E+05
|
||
|
|
2 -154.2572748925 1.999420 0.605E-03 -152.7350717166 0.414723 0.105E+05
|
||
|
|
3 -154.2587616135 1.999860 0.742E-04 -153.9007442654 0.042529 0.389E+00
|
||
|
|
4 -154.2589759949 1.999981 0.195E-04 -154.2558196299 0.007111 0.209E-01
|
||
|
|
5 -154.2988327892 0.001666 0.479E-02 -154.2590159108 1.999997 0.232E-05
|
||
|
|
6 -154.3079700173 0.000358 0.827E-03 -154.2590222105 1.999999 0.570E-06
|
||
|
|
7 -154.3102899875 0.000079 0.188E-03 -154.2590237361 2.000000 0.135E-06
|
||
|
|
8 -154.3108487342 0.000023 0.498E-04 -154.2590241599 2.000000 0.368E-07
|
||
|
|
9 -154.3110076970 0.000015 0.205E-04 -154.2590242667 2.000000 0.994E-08
|
||
|
|
10 -154.3110640715 0.000012 0.778E-05 -154.2590242938 2.000000 0.311E-08
|
||
|
|
11 -154.3110871856 0.000008 0.247E-05 -154.2590243020 2.000000 0.951E-09
|
||
|
|
12 -154.3110947657 0.000003 0.639E-06 -154.2590243047 2.000000 0.286E-09
|
||
|
|
13 -154.3110966665 0.000001 0.161E-06 -154.2590243055 2.000000 0.820E-10
|
||
|
|
14 -154.3110971008 0.000000 0.401E-07 -154.2590243057 2.000000 0.225E-10
|
||
|
|
1 -154.3110971008 0.000000 0.401E-07 -154.2590243057 2.000000 0.225E-10
|
||
|
|
2 -154.3110971896 0.000000 0.145E-07 -154.2590243058 2.000000 0.850E-11
|
||
|
|
3 -154.3110972332 0.000000 0.424E-08 -154.2590243058 2.000000 0.353E-11
|
||
|
|
4 -154.3110972462 0.000000 0.113E-08 -154.2590243058 2.000000 0.112E-11
|
||
|
|
5 -154.3110972496 0.000000 0.349E-09 -154.2590243058 2.000000 0.353E-12
|
||
|
|
6 -154.3110972505 0.000000 0.105E-09 -154.2590243058 2.000000 0.104E-12
|
||
|
|
7 -154.3110972508 0.000000 0.233E-10 -154.2590243058 2.000000 0.302E-13
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 73.055698 GB ] [ VIRT MEM : 80.167622 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 268997.692248 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 56.368378 GB ] [ VIRT MEM : 63.479130 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 268999.684382 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.3110972507524
|
||
|
|
* S^2 of state 1 0.5906314545089573E-10
|
||
|
|
* Energy of state 2 -154.2590243058303
|
||
|
|
* S^2 of state 2 1.999999969670165
|
||
|
|
* Saved determinants 14543795
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.346301 0.7427757
|
||
|
|
# Total weight 1.346301 1.455833
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.584969 GB ] [ VIRT MEM : 59.660702 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 269361.648667 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 14247442
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.584969 GB ] [ VIRT MEM : 59.660702 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 269361.679750 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 14247442
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.3110972507524
|
||
|
|
* PT2 Energy denominator -154.2590243058303
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 64.646450 GB ] [ VIRT MEM : 69.745674 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 269380.222017 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5114202
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 64.646450 GB ] [ VIRT MEM : 69.745674 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 269380.232826 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5114202
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 5410210
|
||
|
|
* Number of fragmented tasks 8496
|
||
|
|
* Number of threads for PT2 22
|
||
|
|
* Memory (Gb) 104.0590840449184
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3924731530 0.476E-03 0.5223409274 0.0136409174 9704.7428
|
||
|
|
4 -154.3916099280 0.103E-02 0.5196615519 0.0134282242 11067.3209
|
||
|
|
5 -154.3919567129 0.891E-03 0.5226574462 0.0134730188 12364.1789
|
||
|
|
6 -154.3928790096 0.120E-02 0.5285086946 0.0136248894 13785.9602
|
||
|
|
7 -154.3936949983 0.132E-02 0.5322860695 0.0137926767 14942.6980
|
||
|
|
8 -154.3935074928 0.115E-02 0.5319839625 0.0137324784 16611.9397
|
||
|
|
9 -154.3940903251 0.118E-02 0.5349365512 0.0138480468 17935.7446
|
||
|
|
11 -154.3938313166 0.973E-03 0.5334874515 0.0137976098 18385.3615
|
||
|
|
12 -154.3938928884 0.893E-03 0.5340644560 0.0138075658 19627.7103
|
||
|
|
13 -154.3939102566 0.819E-03 0.5340326158 0.0138130854 20122.6304
|
||
|
|
14 -154.3939244152 0.757E-03 0.5344787238 0.0138074011 20855.0481
|
||
|
|
15 -154.3938571965 0.710E-03 0.5340634010 0.0137948241 21776.8903
|
||
|
|
16 -154.3941878183 0.744E-03 0.5358513143 0.0138575847 21939.9819
|
||
|
|
17 -154.3939829034 0.736E-03 0.5345722263 0.0138232205 22173.6252
|
||
|
|
18 -154.3937458630 0.734E-03 0.5329966703 0.0137851433 23229.5219
|
||
|
|
19 -154.3938384264 0.700E-03 0.5336619595 0.0137991776 24259.9927
|
||
|
|
20 -154.3938974049 0.664E-03 0.5340824654 0.0138104044 25101.5245
|
||
|
|
21 -154.3938496749 0.633E-03 0.5337125631 0.0138039170 25629.1699
|
||
|
|
22 -154.3938557144 0.603E-03 0.5337211613 0.0138045969 25822.1247
|
||
|
|
23 -154.3937780945 0.579E-03 0.5334011263 0.0137866933 26190.6012
|
||
|
|
24 -154.3936950842 0.560E-03 0.5330454978 0.0137687860 26902.8338
|
||
|
|
25 -154.3936194268 0.542E-03 0.5326710644 0.0137530281 27110.6641
|
||
|
|
26 -154.3936363767 0.528E-03 0.5327613766 0.0137546503 27415.2307
|
||
|
|
27 -154.3936676879 0.509E-03 0.5326860304 0.0137658460 28738.8410
|
||
|
|
28 -154.3935217990 0.512E-03 0.5318561862 0.0137397377 30128.6344
|
||
|
|
29 -154.3935221003 0.500E-03 0.5317064091 0.0137429720 30155.7553
|