666 lines
36 KiB
Plaintext
666 lines
36 KiB
Plaintext
Date: 10/12/2020 14:14:44
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : cyclopentadiene.restart
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Task server running : tcp://172.28.1.91:41279
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* mo_num 100
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045302 s ] [ CPU TIME: 3.056917 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.055346 s ] [ CPU TIME: 3.717830 s ] <<<<< ..
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* N_int 2
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MO map initialized: 12753775
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.058529 s ] [ CPU TIME: 3.926996 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060467 s ] [ CPU TIME: 4.054118 s ] <<<<< ..
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AO map initialized : 15487395
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011375 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068050 s ] [ CPU TIME: 4.539382 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071456 s ] [ CPU TIME: 4.753986 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.076370 s ] [ CPU TIME: 5.031538 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011490 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080892 s ] [ CPU TIME: 5.276466 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.085503 s ] [ CPU TIME: 5.579841 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.086705 s ] [ CPU TIME: 5.661953 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013145 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.204629 s ] [ CPU TIME: 12.479173 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013283 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.208316 s ] [ CPU TIME: 12.728617 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013309 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.212104 s ] [ CPU TIME: 12.984669 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013321 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.215093 s ] [ CPU TIME: 13.186903 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.000000 -1.233581
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C 6.000000 0.000000 1.175880 -0.300949
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C 6.000000 0.000000 -1.175880 -0.300949
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C 6.000000 0.000000 0.732987 0.972484
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C 6.000000 0.000000 -0.732987 0.972484
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H 1.000000 0.879125 0.000000 -1.886063
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H 1.000000 -0.879125 0.000000 -1.886063
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H 1.000000 0.000000 2.204290 -0.625046
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H 1.000000 0.000000 -2.204290 -0.625046
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H 1.000000 0.000000 1.346833 1.859276
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H 1.000000 0.000000 -1.346833 1.859276
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 126.203941345215 MB
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Number of AO integrals : 10501265
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cpu time : 297.679575000000 s
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wall time : 4.91472387313843 s ( x 60.5689317821041 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.140163 GB ] [ VIRT MEM : 5.206982 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.029686 s ] [ CPU TIME: 303.844533 s ] <<<<< ..
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Buffers : 34.28730 MB / core
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28.57143 % in 5.63641405105591 s 231.925540924072 MB
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Molecular integrals provided:
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Size of MO map 232.302967071533 MB
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Number of MO integrals: 12753429
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cpu time : 480.978050000000 s
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wall time : 8.18713593482971 s ( x 58.7480229751436 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.681889 GB ] [ VIRT MEM : 5.802868 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.197361 s ] [ CPU TIME: 784.908798 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.681889 GB ] [ VIRT MEM : 5.802868 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.208284 s ] [ CPU TIME: 785.661198 s ] <<<<< ..
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* Number of determinants 41943040
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* Dimension of the psi arrays 41943040
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Read psi_coef 41943040 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.303455 GB ] [ VIRT MEM : 6.428852 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 108.355766 s ] [ CPU TIME: 2192.022989 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.303455 GB ] [ VIRT MEM : 6.428852 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 108.356382 s ] [ CPU TIME: 2192.023454 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.803532 GB ] [ VIRT MEM : 8.929836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 469.382294 s ] [ CPU TIME: 7357.561167 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.803703 GB ] [ VIRT MEM : 8.929836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 469.663915 s ] [ CPU TIME: 7370.165913 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 3.803703 GB ] [ VIRT MEM : 8.929836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 469.664688 s ] [ CPU TIME: 7370.218362 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.055779 GB ] [ VIRT MEM : 10.205818 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 473.447473 s ] [ CPU TIME: 7501.229643 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 473.451619 s ] [ CPU TIME: 7501.482764 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 473.452393 s ] [ CPU TIME: 7501.535312 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 473.473017 s ] [ CPU TIME: 7502.914387 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 473.473814 s ] [ CPU TIME: 7502.967644 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 473.475532 s ] [ CPU TIME: 7503.083221 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 3027048
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* Number of unique alpha determinants 3060083
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.308479 GB ] [ VIRT MEM : 19.974545 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 504.356581 s ] [ CPU TIME: 8081.993767 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.308479 GB ] [ VIRT MEM : 19.974545 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 504.409809 s ] [ CPU TIME: 8085.763367 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.311047 GB ] [ VIRT MEM : 20.040764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 504.477963 s ] [ CPU TIME: 8090.408866 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.311047 GB ] [ VIRT MEM : 20.040764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 504.479243 s ] [ CPU TIME: 8090.498163 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 12.311481 GB ] [ VIRT MEM : 20.040764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 504.491025 s ] [ CPU TIME: 8090.809321 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 12.311680 GB ] [ VIRT MEM : 20.040764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 504.518847 s ] [ CPU TIME: 8092.752306 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17243.646605 s ] [ CPU TIME: 1143451.549557 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17243.705981 s ] [ CPU TIME: 1143451.550580 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17243.759141 s ] [ CPU TIME: 1143451.552028 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17243.759409 s ] [ CPU TIME: 1143451.552236 s ] <<<<< ..
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* Nuclear repulsion energy 156.8900156615400
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17243.832327 s ] [ CPU TIME: 1143451.553489 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.610817 GB ] [ VIRT MEM : 27.210926 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17246.292102 s ] [ CPU TIME: 1143493.013321 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 16.610817 GB ] [ VIRT MEM : 27.210926 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17246.319690 s ] [ CPU TIME: 1143493.014289 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 16.610817 GB ] [ VIRT MEM : 27.210926 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17246.349447 s ] [ CPU TIME: 1143493.015508 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.860847 GB ] [ VIRT MEM : 28.461418 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17247.334147 s ] [ CPU TIME: 1143493.963149 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 18.166965 GB ] [ VIRT MEM : 28.774410 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17248.499240 s ] [ CPU TIME: 1143577.549231 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 18.166965 GB ] [ VIRT MEM : 28.774410 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17248.573474 s ] [ CPU TIME: 1143582.806209 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 18.166965 GB ] [ VIRT MEM : 28.774410 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17248.610667 s ] [ CPU TIME: 1143585.439855 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.166965 GB ] [ VIRT MEM : 28.774410 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17248.611033 s ] [ CPU TIME: 1143585.465778 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 41943040
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* Number of threads for diagonalization 72
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* Memory(Gb) 64.66508470475674
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -193.4336989334 0.005144 0.455E-10
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2 -193.4336989336 0.005144 0.166E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 43.798611 GB ] [ VIRT MEM : 76.901634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 50971.310067 s ] [ CPU TIME: 3428156.174041 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.861195 GB ] [ VIRT MEM : 28.461674 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 50973.556356 s ] [ CPU TIME: 3428163.368878 s ] <<<<< ..
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* Energy of state 1 -193.4336989336228
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* S^2 of state 1 0.5143658971051289E-02
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* Saved determinants 41943040
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 16.299652 GB ] [ VIRT MEM : 26.899082 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51545.514150 s ] [ CPU TIME: 3435230.129738 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 16.299652 GB ] [ VIRT MEM : 26.899082 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51545.545895 s ] [ CPU TIME: 3435232.274128 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 14.287022 GB ] [ VIRT MEM : 20.527187 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51564.541724 s ] [ CPU TIME: 3435660.280771 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.287022 GB ] [ VIRT MEM : 20.527187 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51564.576580 s ] [ CPU TIME: 3435662.752029 s ] <<<<< ..
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* Number of generators 41932451
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.. >>>>> [ RES MEM : 14.287022 GB ] [ VIRT MEM : 20.527187 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51564.667928 s ] [ CPU TIME: 3435669.312898 s ] <<<<< ..
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* Number of selectors 41932451
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* Number of comb teeth 100
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* Number of core MOs 5
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* pt2_n_tasks_max 638
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* PT2 Energy denominator -193.4336989336228
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.. >>>>> [ RES MEM : 25.539364 GB ] [ VIRT MEM : 31.784401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51594.284026 s ] [ CPU TIME: 3436935.791916 s ] <<<<< ..
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* Number of generators 41932451
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.. >>>>> [ RES MEM : 25.539364 GB ] [ VIRT MEM : 31.784401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51594.371292 s ] [ CPU TIME: 3436935.878911 s ] <<<<< ..
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* Number of selectors 41932451
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* Number of comb teeth 100
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* pt2_n_tasks_max 638
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* Number of tasks 42604215
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* Number of fragmented tasks 16241
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* Number of threads for PT2 72
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* Memory (Gb) 27.66306602496654
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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* Number of virtual MOs 0
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* Number of active MOs 95
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Active MOs:
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6 7 8 9 10 11
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12 13 14 15 16 17
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18 19 20 21 22 23
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24 25 26 27 28 29
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30 31 32 33 34 35
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36 37 38 39 40 41
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42 43 44 45 46 47
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48 49 50 51 52 53
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54 55 56 57 58 59
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60 61 62 63 64 65
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66 67 68 69 70 71
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72 73 74 75 76 77
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78 79 80 81 82 83
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84 85 86 87 88 89
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90 91 92 93 94 95
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96 97 98 99 100
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 43.162849 GB ] [ VIRT MEM : 49.428196 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 51728.843607 s ] [ CPU TIME: 3438423.589629 s ] <<<<< ..
|
|
|
|
3 -193.4989602490 0.141E-02 0.4968747086 0.0088018436 4429.7187
|
|
4 -193.4984820088 0.107E-02 0.4907918701 0.0087847234 5289.9250
|
|
5 -193.4982106497 0.840E-03 0.4883073490 0.0087531973 6110.0501
|
|
6 -193.4982994425 0.678E-03 0.4879398194 0.0087794653 6893.8725
|
|
7 -193.4981631207 0.609E-03 0.4874329600 0.0087495624 7593.2415
|
|
8 -193.4986133402 0.702E-03 0.4916650539 0.0088040560 8475.3417
|
|
9 -193.4984080807 0.645E-03 0.4901623698 0.0087742788 9133.1883
|
|
10 -193.4985446615 0.543E-03 0.4918917785 0.0087836573 9283.5139
|
|
11 -193.4983583821 0.525E-03 0.4906527165 0.0087542161 9600.5638
|
|
12 -193.4984136156 0.489E-03 0.4906342620 0.0087677914 10109.9646
|
|
13 -193.4984723426 0.439E-03 0.4918596802 0.0087649694 10374.2479
|
|
14 -193.4986405471 0.416E-03 0.4930525039 0.0087889940 10884.9096
|
|
15 -193.4987366240 0.399E-03 0.4935104866 0.0088061322 11338.6466
|
|
16 -193.4986651836 0.374E-03 0.4927634532 0.0087986843 11398.7033
|
|
17 -193.4988063054 0.379E-03 0.4938112505 0.0088169700 11623.8481
|
|
18 -193.4985409802 0.432E-03 0.4917495121 0.0087820964 11939.4559
|
|
19 -193.4985981485 0.413E-03 0.4921320868 0.0087901828 12467.6229
|
|
20 -193.4986977106 0.404E-03 0.4931304091 0.0088010351 13061.0130
|
|
21 -193.4985605163 0.412E-03 0.4919483830 0.0087856110 13274.3527
|
|
22 -193.4985519721 0.392E-03 0.4919903430 0.0087833960 13510.5372
|
|
23 -193.4986858435 0.398E-03 0.4932591625 0.0087982168 13678.9339
|
|
24 -193.4985883548 0.408E-03 0.4923233780 0.0087880949 13982.7848
|
|
25 -193.4986077951 0.391E-03 0.4927667333 0.0087870738 14217.7479
|
|
26 -193.4985320532 0.383E-03 0.4922348684 0.0087769040 14321.3005
|
|
27 -193.4985595001 0.337E-03 0.4925139935 0.0087783717 14802.0481
|
|
28 -193.4986811235 0.347E-03 0.4935251558 0.0087934721 15278.2372
|
|
29 -193.4985763036 0.344E-03 0.4926193848 0.0087802777 15747.3136
|
|
30 -193.4986849614 0.350E-03 0.4934920075 0.0087949837 16158.2947
|
|
31 -193.4986936327 0.338E-03 0.4935900221 0.0087957962 16364.0687
|
|
32 -193.4986196794 0.336E-03 0.4929432461 0.0087868507 16771.6039
|
|
33 -193.4986515986 0.320E-03 0.4931650203 0.0087914307 16930.5700
|
|
34 -193.4986234636 0.312E-03 0.4928921035 0.0087890217 17395.6807
|
|
35 -193.4986221652 0.297E-03 0.4930237698 0.0087866067 17623.5447
|
|
36 -193.4985941262 0.290E-03 0.4926982207 0.0087841246 17811.6578
|
|
37 -193.4986852046 0.293E-03 0.4934362426 0.0087967047 18043.9238
|
|
38 -193.4986480676 0.287E-03 0.4931570670 0.0087914774 18428.3960
|
|
40 -193.4984764801 0.287E-03 0.4915952361 0.0087716821 18511.3917
|
|
41 -193.4984843023 0.280E-03 0.4919073666 0.0087692579 18864.7606
|
|
42 -193.4984840599 0.274E-03 0.4919316985 0.0087690296 19186.8245
|
|
43 -193.4985804583 0.284E-03 0.4927775856 0.0087809336 19516.9116
|
|
44 -193.4985814852 0.271E-03 0.4927290600 0.0087818359 19900.4826
|
|
45 -193.4985844180 0.265E-03 0.4927860832 0.0087816334 19912.8989
|
|
46 -193.4986476254 0.245E-03 0.4932476128 0.0087909484 20204.5135
|
|
47 -193.4986441574 0.240E-03 0.4931900407 0.0087912745 20329.7209
|
|
48 -193.4986076629 0.237E-03 0.4927588061 0.0087888493 20749.1433
|
|
50 -193.4985375818 0.239E-03 0.4919491608 0.0087843010 20914.0168
|
|
51 -193.4985103023 0.235E-03 0.4917093208 0.0087807691 21154.9657
|
|
52 -193.4984707838 0.234E-03 0.4913538700 0.0087764468 21253.5085
|
|
53 -193.4984836042 0.230E-03 0.4914868123 0.0087775756 21416.8383
|
|
54 -193.4984925168 0.229E-03 0.4915323008 0.0087787928 21625.2052
|
|
55 -193.4984833182 0.225E-03 0.4914648008 0.0087773159 21842.2162
|
|
56 -193.4984995151 0.221E-03 0.4915561435 0.0087797931 22067.3536
|
|
58 -193.4984787351 0.214E-03 0.4914228371 0.0087764189 22251.3138
|
|
59 -193.4984832673 0.210E-03 0.4915959462 0.0087749184 22399.0084
|
|
60 -193.4985822829 0.215E-03 0.4924582193 0.0087872560 22673.5867
|
|
62 -193.4985752420 0.212E-03 0.4923015384 0.0087877256 22706.4106
|
|
63 -193.4986085179 0.211E-03 0.4926552123 0.0087906549 23046.8656
|
|
64 -193.4986060988 0.208E-03 0.4925967753 0.0087911218 23108.8376
|
|
65 -193.4985935736 0.205E-03 0.4925559530 0.0087890502 23300.3037
|
|
68 -193.4985162399 0.201E-03 0.4917847237 0.0087809623 23391.2363
|
|
69 -193.4985097296 0.197E-03 0.4917973059 0.0087791664 23549.1799
|
|
70 -193.4985582184 0.200E-03 0.4922099408 0.0087853504 23585.9969
|
|
71 -193.4986098816 0.204E-03 0.4926411658 0.0087918980 23809.9720
|
|
72 -193.4986357624 0.203E-03 0.4929564411 0.0087938220 23923.3379
|
|
74 -193.4985626095 0.204E-03 0.4923969993 0.0087836773 24159.6345
|
|
75 -193.4985601986 0.201E-03 0.4923014977 0.0087847191 24228.0230
|
|
76 -193.4985322511 0.201E-03 0.4920489087 0.0087816889 24299.8479
|
|
77 -193.4985034043 0.200E-03 0.4917780560 0.0087781558 24555.7826
|
|
78 -193.4985149644 0.198E-03 0.4918937436 0.0087792334 24667.3497
|
|
79 -193.4984817483 0.193E-03 0.4915478113 0.0087761826 24704.4210
|
|
80 -193.4984804360 0.190E-03 0.4915516187 0.0087758084 24911.3997
|
|
81 -193.4984688077 0.188E-03 0.4914099812 0.0087751180 24978.1647
|
|
82 -193.4984790845 0.186E-03 0.4915107095 0.0087762912 25127.0329
|
|
83 -193.4984776559 0.184E-03 0.4915141695 0.0087758342 25178.6193
|
|
84 -193.4984612205 0.182E-03 0.4913382561 0.0087744955 25329.0837
|
|
85 -193.4984537437 0.180E-03 0.4912299849 0.0087740499 25466.4000
|
|
86 -193.4985177545 0.189E-03 0.4919091185 0.0087802710 25725.6620
|
|
87 -193.4984975974 0.188E-03 0.4917135566 0.0087780481 25783.8637
|
|
88 -193.4984894455 0.186E-03 0.4916033484 0.0087777318 25796.4429
|
|
89 -193.4984970447 0.184E-03 0.4916789369 0.0087786387 25896.0836
|
|
90 -193.4985411185 0.185E-03 0.4920214087 0.0087845492 25961.0526
|
|
91 -193.4985563093 0.184E-03 0.4921839595 0.0087858550 26136.8247
|
|
92 -193.4985331302 0.183E-03 0.4919548641 0.0087833438 26281.8580
|
|
93 -193.4985363481 0.181E-03 0.4919688989 0.0087839979 26427.1060
|
|
95 -193.4985190920 0.178E-03 0.4918345880 0.0087817073 26485.0734
|
|
96 -193.4985437136 0.178E-03 0.4921116762 0.0087837043 26717.4884
|
|
97 -193.4985166755 0.178E-03 0.4918976545 0.0087801426 26795.9656
|
|
98 -193.4985312659 0.171E-03 0.4920635482 0.0087813957 26916.7389
|
|
100 -193.4985190495 0.167E-03 0.4919277062 0.0087807029 27006.5324
|
|
101 -193.4985203853 0.166E-03 0.4919386450 0.0087810391 27079.9366
|
|
103 -193.4985256299 0.163E-03 0.4920524238 0.0087805929 27299.8602
|
|
104 -193.4985160131 0.161E-03 0.4919569212 0.0087794296 27435.4458
|
|
105 -193.4985402971 0.162E-03 0.4921397088 0.0087826417 27660.5221
|
|
107 -193.4985380213 0.159E-03 0.4920920301 0.0087825346 27741.2978
|
|
108 -193.4985552136 0.158E-03 0.4922904760 0.0087838651 27765.7517
|
|
109 -193.4985556385 0.157E-03 0.4922920467 0.0087840452 27854.1817
|
|
110 -193.4985767781 0.159E-03 0.4925801282 0.0087848946 28032.3900
|
|
111 -193.4986081214 0.161E-03 0.4929431725 0.0087876248 28108.7384
|
|
112 -193.4986020986 0.159E-03 0.4929322207 0.0087862228 28196.7448
|
|
113 -193.4986034427 0.158E-03 0.4929341459 0.0087865596 28337.1795
|
|
114 -193.4985986937 0.156E-03 0.4929180926 0.0087855740 28532.0407
|
|
115 -193.4986065335 0.155E-03 0.4930455582 0.0087856048 28623.3858
|
|
116 -193.4986049535 0.154E-03 0.4930314588 0.0087853328 28633.7198
|
|
117 -193.4986130293 0.153E-03 0.4931205985 0.0087860413 28695.3380
|
|
118 -193.4986292642 0.152E-03 0.4932281447 0.0087884718 28792.3741
|
|
119 -193.4986307651 0.151E-03 0.4932711348 0.0087883216 28921.7517
|
|
120 -193.4986331520 0.150E-03 0.4932430994 0.0087893294 29004.3469
|
|
121 -193.4986180663 0.149E-03 0.4930744107 0.0087881190 29012.3327
|
|
122 -193.4986514401 0.146E-03 0.4932733428 0.0087936359 29144.5560
|
|
123 -193.4986217194 0.148E-03 0.4930138976 0.0087900174 29342.4631
|
|
124 -193.4986042020 0.148E-03 0.4928590508 0.0087879246 29507.0429
|
|
125 -193.4986107515 0.147E-03 0.4929520698 0.0087880520 29720.5708
|
|
126 -193.4986195023 0.146E-03 0.4930673387 0.0087885049 29826.2202
|
|
127 -193.4986190460 0.145E-03 0.4930388901 0.0087886642 29888.2720
|
|
128 -193.4986203454 0.144E-03 0.4930390157 0.0087890428 30031.7217
|
|
129 -193.4985986743 0.144E-03 0.4928387023 0.0087865908 30094.1641
|
|
131 -193.4985823593 0.143E-03 0.4926700201 0.0087848882 30255.7038
|
|
132 -193.4985783220 0.142E-03 0.4926615390 0.0087840495 30280.9901
|
|
133 -193.4985053607 0.136E-03 0.4920959202 0.0087739128 30336.4687
|
|
134 -193.4984902455 0.136E-03 0.4919599421 0.0087721880 30432.9276
|
|
135 -193.4984793877 0.136E-03 0.4918790411 0.0087707744 30528.5390
|
|
136 -193.4984845607 0.135E-03 0.4919420644 0.0087711047 30664.5402
|
|
137 -193.4985059280 0.135E-03 0.4921612849 0.0087731703 30844.9687
|
|
138 -193.4985303950 0.137E-03 0.4924207728 0.0087755713 30951.7036
|
|
139 -193.4985412556 0.136E-03 0.4924875099 0.0087772362 31028.9906
|
|
140 -193.4985603539 0.136E-03 0.4926822992 0.0087792402 31035.5074
|
|
141 -193.4985494232 0.136E-03 0.4925764130 0.0087780531 31160.8877
|
|
142 -193.4985782484 0.138E-03 0.4927973250 0.0087817349 31251.7457
|
|
143 -193.4985706957 0.137E-03 0.4927188543 0.0087810100 31478.3943
|
|
144 -193.4985405154 0.136E-03 0.4924439409 0.0087778533 31536.5379
|
|
145 -193.4985286279 0.135E-03 0.4923323557 0.0087764973 31538.4560
|
|
146 -193.4985333945 0.135E-03 0.4924132892 0.0087765145 31657.0347
|
|
147 -193.4985358235 0.134E-03 0.4924356236 0.0087770126 31848.6007
|
|
148 -193.4985423500 0.133E-03 0.4924884025 0.0087777277 31946.7727
|
|
149 -193.4985235645 0.133E-03 0.4923001217 0.0087758900 32104.9617
|
|
150 -193.4985190777 0.133E-03 0.4922329726 0.0087756920 32149.4060
|
|
151 -193.4985164157 0.132E-03 0.4921914421 0.0087757006 32252.0910
|
|
152 -193.4985018506 0.132E-03 0.4920714399 0.0087739662 32460.3684
|
|
153 -193.4985049759 0.131E-03 0.4920837483 0.0087746778 32522.5261
|
|
154 -193.4985034799 0.130E-03 0.4921087280 0.0087740136 32752.5527
|
|
155 -193.4984942109 0.129E-03 0.4920451748 0.0087726423 32928.7413
|
|
156 -193.4985113402 0.130E-03 0.4921776171 0.0087748428 33040.3898
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 31.992748 GB ] [ VIRT MEM : 35.662140 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84780.649944 s ] [ CPU TIME: 5703051.969953 s ] <<<<< ..
|
|
|
|
* Number of generators 41932451
|
|
|
|
.. >>>>> [ RES MEM : 31.992748 GB ] [ VIRT MEM : 35.662140 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84780.741786 s ] [ CPU TIME: 5703052.060738 s ] <<<<< ..
|
|
|
|
* Number of selectors 41932451
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 638
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9068357794834950
|
|
|
|
Summary at N_det = 41943040
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -193.43369893
|
|
# PT2 -0.06481241 0.00012973
|
|
# rPT2 -0.06424863 0.00012860
|
|
#
|
|
# E+PT2 -193.49851134 0.00012973
|
|
# E+rPT2 -193.49794757 0.00012860
|
|
# ============ =============================
|
|
|
|
N_det = 41943040
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 5.143658971051289E-003
|
|
E = -193.433698933623
|
|
Variance = 0.492177617060885
|
|
PT norm = 9.367413113475276E-002
|
|
PT2 = -6.481240658517587E-002
|
|
rPT2 = -6.424863491090077E-002
|
|
E+PT2 = -193.498511340208 +/- 1.297318072095972E-004
|
|
E+rPT2 = -193.497947568534 +/- 1.286033331718191E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.992859 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84803.442535 s ] [ CPU TIME: 5704263.940493 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 156.890015661540
|
|
Ven = -762.965365248794
|
|
Vee = 219.385653161029
|
|
Vecp = 0.000000000000000E+000
|
|
T = 193.255997492601
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.993176 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85223.146210 s ] [ CPU TIME: 5734404.491038 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.993179 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85223.207223 s ] [ CPU TIME: 5734408.804977 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.993191 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85223.222728 s ] [ CPU TIME: 5734409.895028 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.993202 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85223.291134 s ] [ CPU TIME: 5734414.716465 s ] <<<<< ..
|
|
|
|
* Number of unique beta determinants 4545664
|
|
* Number of unique alpha determinants 4586768
|
|
|
|
.. >>>>> [ RES MEM : 46.824612 GB ] [ VIRT MEM : 56.207012 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 156907.197982 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83886057
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 124.8001186437905
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -193.4336989341 0.005144 0.967E-03
|
|
2 -193.4415223408 0.006601 0.171E-03
|
|
3 -193.4418079976 0.006896 0.244E-04
|
|
4 -193.4418516121 0.007014 0.140E-05
|
|
5 -193.4418578091 0.007033 0.219E-06
|
|
6 -193.4418590820 0.007034 0.590E-07
|
|
7 -193.4418594076 0.007036 0.160E-07
|
|
8 -193.4418594956 0.007037 0.446E-08
|
|
9 -193.4418595183 0.007037 0.109E-08
|
|
10 -193.4418595237 0.007037 0.248E-09
|