393 lines
32 KiB
Plaintext
393 lines
32 KiB
Plaintext
Date: 10/11/2020 09:59:24
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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 : pyrazine
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Task server running : tcp://172.28.1.81:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009007 GB ] [ VIRT MEM : 0.138271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.023772 s ] [ CPU TIME: 0.022409 s ] <<<<< ..
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.138271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.034706 s ] [ CPU TIME: 0.023007 s ] <<<<< ..
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* mo_label Canonical
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* Number of determinants 1
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* Dimension of the psi arrays 41922199
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 3.134258 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.881510 s ] [ CPU TIME: 13.377667 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.134258 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.994332 s ] [ CPU TIME: 13.378609 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.134258 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.994931 s ] [ CPU TIME: 13.379054 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 3.134483 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.041605 s ] [ CPU TIME: 13.380247 s ] <<<<< ..
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* mo_num 104
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Read mo_coef
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* N_int 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 3.134880 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.228261 s ] [ CPU TIME: 15.783245 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 3.134880 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.229073 s ] [ CPU TIME: 15.838401 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 4.384525 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.017488 s ] [ CPU TIME: 28.564610 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 4.384525 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.038326 s ] [ CPU TIME: 29.978650 s ] <<<<< ..
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MO map initialized: 14908530
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 4.384525 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.133901 s ] [ CPU TIME: 36.517044 s ] <<<<< ..
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AO map initialized : 18638565
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 4.384918 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.156391 s ] [ CPU TIME: 38.049505 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 4.384953 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.173588 s ] [ CPU TIME: 39.226710 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 4.384956 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.178468 s ] [ CPU TIME: 39.510536 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 4.384998 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.183128 s ] [ CPU TIME: 39.783189 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 4.385166 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.231546 s ] [ CPU TIME: 43.109553 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 4.385166 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.233121 s ] [ CPU TIME: 43.218511 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 4.386143 GB ] [ VIRT MEM : 9.371304 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.383346 s ] [ CPU TIME: 53.147985 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 4.386803 GB ] [ VIRT MEM : 9.386929 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.385906 s ] [ CPU TIME: 53.197976 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 4.386826 GB ] [ VIRT MEM : 9.386929 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.389031 s ] [ CPU TIME: 53.358319 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.386837 GB ] [ VIRT MEM : 9.386929 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.391764 s ] [ CPU TIME: 53.536729 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 1.128146 0.695926
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C 6.000000 0.000000 -1.128146 0.695926
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C 6.000000 0.000000 1.128146 -0.695926
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C 6.000000 0.000000 -1.128146 -0.695926
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N 7.000000 0.000000 0.000000 1.410893
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N 7.000000 0.000000 0.000000 -1.410893
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H 1.000000 0.000000 2.057184 1.244806
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H 1.000000 0.000000 -2.057184 1.244806
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H 1.000000 0.000000 2.057184 -1.244806
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H 1.000000 0.000000 -2.057184 -1.244806
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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 : 112.418842315674 MB
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Number of AO integrals : 9711827
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cpu time : 374.393497000000 s
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wall time : 5.98217606544495 s ( x 62.5848341647151 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 4.501804 GB ] [ VIRT MEM : 9.561890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11.217812 s ] [ CPU TIME: 417.694740 s ] <<<<< ..
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Buffers : 39.22267 MB / core
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6.363636 % in 5.37106299400330 s 281.461578369141 MB
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Molecular integrals provided:
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Size of MO map 282.478214263916 MB
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Number of MO integrals: 14878062
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cpu time : 468.239826000000 s
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wall time : 7.95733284950256 s ( x 58.8438154914270 )
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 6.321415 GB ] [ VIRT MEM : 12.366123 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.841002 s ] [ CPU TIME: 923.968051 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 6.321415 GB ] [ VIRT MEM : 12.366123 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.858329 s ] [ CPU TIME: 924.431430 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.942115 s ] [ CPU TIME: 929.989761 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.974447 s ] [ CPU TIME: 932.222059 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.996575 s ] [ CPU TIME: 933.779057 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.035852 s ] [ CPU TIME: 936.561294 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.040899 s ] [ CPU TIME: 936.922973 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.042036 s ] [ CPU TIME: 937.003703 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.042389 s ] [ CPU TIME: 937.029013 s ] <<<<< ..
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* Nuclear repulsion energy 209.0820443771775
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.. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.042760 s ] [ CPU TIME: 937.055918 s ] <<<<< ..
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* Energy of state 1 -262.7030109449996
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* S^2 of state 1 0.000000000000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.043550 s ] [ CPU TIME: 937.112176 s ] <<<<< ..
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* Number of virtual MOs 0
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* Number of active MOs 98
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Active MOs:
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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67 68 69 70 71 72
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73 74 75 76 77 78
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79 80 81 82 83 84
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85 86 87 88 89 90
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91 92 93 94 95 96
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97 98 99 100 101 102
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103 104
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 7.698071 GB ] [ VIRT MEM : 16.934429 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.291247 s ] [ CPU TIME: 954.440478 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 7.698536 GB ] [ VIRT MEM : 21.307484 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.293528 s ] [ CPU TIME: 954.585978 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 12.852280 GB ] [ VIRT MEM : 26.461800 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 27.924296 s ] [ CPU TIME: 1015.459613 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 12.852280 GB ] [ VIRT MEM : 26.461811 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 27.963680 s ] [ CPU TIME: 1018.232385 s ] <<<<< ..
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* Number of unique beta determinants 1246
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 12.852280 GB ] [ VIRT MEM : 27.711819 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28.076686 s ] [ CPU TIME: 1026.199902 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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* Number of unique alpha determinants 1246
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 12.852520 GB ] [ VIRT MEM : 28.961826 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28.105569 s ] [ CPU TIME: 1028.247152 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 12.852520 GB ] [ VIRT MEM : 28.961826 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28.106291 s ] [ CPU TIME: 1028.298983 s ] <<<<< ..
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.. >>>>> [ RES MEM : 12.852520 GB ] [ VIRT MEM : 28.961826 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28.106650 s ] [ CPU TIME: 1028.324439 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 10
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* Number of states in diagonalization 10
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* Number of determinants 2491
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* Number of threads for diagonalization 72
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* Memory(Gb) 0.1269944384694099E-01
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===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
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1 -262.7030109450 0.000000 0.453E-12 -262.4840496062 0.000000 0.601E-01 -262.4335648242 0.000000 0.178E+01 -262.4320523335 0.000000 0.205E-01 -262.3643080152 0.307941 0.600E+02 -262.4473968766 0.704533 0.355E+01 -262.4367248519 2.000000 0.252E-01 -262.5260570436 1.987526 0.628E-01 -262.5086348953 2.000000 0.819E-01 -262.5381387139 2.000000 0.131E-01
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2 -262.7030109450 0.000000 0.319E-13 -262.5112997095 0.000000 0.166E-02 -262.4734081118 0.000000 0.633E-02 -262.4488434303 0.023113 0.666E-02 -262.4457101730 0.000000 0.104E-02 -262.2951644195 0.003803 0.103E+01 -262.2429539485 0.000000 0.237E+02 -262.1058379272 0.000000 0.478E+02 -262.0267597481 0.000000 0.549E+03 -261.9479924750 0.000000 0.132E+03
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3 -262.7030109450 0.000000 0.324E-15 -262.5124577272 0.000000 0.334E-04 -262.4767499961 0.000000 0.628E-04 -262.4533187860 0.000110 0.125E-03 -262.4462575431 0.000000 0.312E-04 -262.3673639285 0.000097 0.908E-02 -262.3569220303 0.000000 0.676E-02 -262.2701568235 0.000000 0.101E+02 -262.1920291144 0.000000 0.209E+01 -262.1502913711 0.000000 0.322E+02
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4 -262.7030109450 0.000000 0.503E-17 -262.5124791601 0.000000 0.681E-06 -262.4768125051 0.000000 0.109E-05 -262.4534243585 0.000008 0.347E-05 -262.4462762222 0.000000 0.245E-05 -262.3708756254 0.000013 0.254E-03 -262.3608227805 0.000000 0.208E-03 -262.3155782149 0.000000 0.333E+01 -262.3063241129 0.000000 0.150E+01 -262.2907151965 0.000000 0.732E+00
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5 -262.7030109450 0.000000 0.882E-19 -262.5124797333 0.000000 0.128E-07 -262.4768135612 0.000000 0.280E-07 -262.4534272674 0.000001 0.228E-06 -262.4462779647 0.000000 0.833E-07 -262.3709830695 0.000002 0.508E-05 -262.3609378484 0.000000 0.138E-04 -262.3524026819 0.000000 0.701E-02 -262.3266558978 0.000000 0.645E-01 -262.3083917332 0.000000 0.284E-01
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6 -262.7030109450 0.000000 0.169E-20 -262.5124797447 0.000000 0.257E-09 -262.4768135842 0.000000 0.694E-09 -262.4534274150 0.000000 0.144E-07 -262.4462780371 0.000000 0.849E-09 -262.3709864719 0.000001 0.452E-05 -262.3609427810 0.000000 0.529E-06 -262.3556648578 0.000000 0.153E-03 -262.3355179171 0.000000 0.301E-02 -262.3098272805 0.000000 0.121E-02
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7 -262.7030109450 0.000000 0.144E-21 -262.5124797449 0.000000 0.426E-11 -262.4768135847 0.000000 0.154E-10 -262.4534274261 0.000000 0.134E-08 -262.4462780380 0.000000 0.539E-11 -262.3709863521 0.000003 0.836E-04 -262.3609429942 0.000000 0.122E-07 -262.3557457734 0.000000 0.285E-05 -262.3362113593 0.000000 0.363E-03 -262.3099129322 0.000003 0.401E-03
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8 -262.7030109450 0.000000 0.207E-20 -262.5124797449 0.000000 0.419E-13 -262.4768135848 0.000000 0.278E-12 -262.4534274257 0.000001 0.192E-06 -262.4462780380 0.000000 0.480E-13 -262.3709866415 0.000000 0.435E-05 -262.3609430000 0.000000 0.689E-09 -262.3557475337 0.000000 0.346E-07 -262.3362653567 0.000000 0.182E-04 -262.3099196502 0.000029 0.195E-02
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9 -262.7030109450 0.000000 0.207E-20 -262.5124797449 0.000000 0.446E-15 -262.4768135848 0.000000 0.296E-14 -262.4534274274 0.000000 0.826E-10 -262.4462780380 0.000000 0.805E-15 -262.4231733170 0.031833 0.568E+00 -262.3709866282 0.000000 0.103E-06 -262.3609430003 0.000000 0.118E-10 -262.3557475544 0.000000 0.717E-09 -262.3362692936 0.000000 0.337E-06
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10 -262.7030109450 0.000000 0.827E-20 -262.5124797449 0.000000 0.100E-16 -262.4768135848 0.000000 0.350E-16 -262.4534274274 0.000000 0.234E-11 -262.4492511788 0.000275 0.373E-02 -262.4462780380 0.000000 0.590E-16 -262.3709866375 0.000000 0.120E-08 -262.3609430003 0.000000 0.190E-12 -262.3557475546 0.000000 0.863E-10 -262.3362694394 0.000000 0.817E-08
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11 -262.7030109450 0.000000 0.156E-19 -262.5124797449 0.000000 0.145E-18 -262.4768135848 0.000000 0.409E-18 -262.4534274274 0.000000 0.778E-13 -262.4510310963 0.000037 0.815E-04 -262.4462780380 0.000000 0.104E-17 -262.3709866382 0.000000 0.613E-10 -262.3609430003 0.000000 0.188E-13 -262.3557475546 0.000000 0.119E-11 -262.3362694428 0.000000 0.453E-09
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12 -262.7030109450 0.000000 0.626E-19 -262.5124797449 0.000000 0.278E-20 -262.4768135848 0.000000 0.514E-20 -262.4534274274 0.000000 0.443E-14 -262.4510745531 0.000002 0.529E-05 -262.4462780380 0.000000 0.300E-19 -262.3709866382 0.000000 0.435E-11 -262.3609430003 0.000000 0.372E-15 -262.3557475546 0.000000 0.106E-13 -262.3362694430 0.000000 0.984E-09
|
|
13 -262.7030109450 0.000000 0.517E-19 -262.5124797449 0.000000 0.109E-20 -262.4768135848 0.000000 0.273E-19 -262.4534274274 0.000000 0.223E-15 -262.4510769972 0.000000 0.156E-06 -262.4462780380 0.000000 0.138E-20 -262.3709866382 0.000000 0.328E-12 -262.3609430003 0.000000 0.870E-15 -262.3557475546 0.000000 0.131E-14 -262.3362694430 0.000000 0.105E-09
|
|
14 -262.7030109450 0.000000 0.158E-18 -262.5124797449 0.000000 0.157E-21 -262.4768135848 0.000000 0.584E-19 -262.4534274274 0.000000 0.122E-16 -262.4510771135 0.000000 0.103E-07 -262.4462780380 0.000000 0.324E-19 -262.3709866382 0.000000 0.213E-13 -262.3609430003 0.000000 0.782E-15 -262.3557475546 0.000000 0.311E-15 -262.3467723277 0.209757 0.264E+00
|
|
1 -262.7030109450 0.000000 0.518E-21 -262.5124797449 0.000000 0.267E-21 -262.4768135848 0.000000 0.191E-21 -262.4534274274 0.000000 0.122E-16 -262.4510771135 0.000000 0.103E-07 -262.4462780380 0.000000 0.156E-20 -262.3709866382 0.000000 0.213E-13 -262.3609430003 0.000000 0.782E-15 -262.3557475546 0.000000 0.311E-15 -262.3467723277 0.209757 0.264E+00
|
|
2 -262.7030109450 0.000000 0.323E-20 -262.5124797449 0.000000 0.238E-21 -262.4768135848 0.000000 0.433E-20 -262.4534274274 0.000000 0.634E-16 -262.4510771182 0.000000 0.146E-07 -262.4462780380 0.000000 0.182E-19 -262.3709866382 0.000000 0.763E-14 -262.3609430003 0.000000 0.416E-14 -262.3557475546 0.000000 0.459E-14 -262.3539677782 0.136178 0.148E+00
|
|
3 -262.7030109450 0.000000 0.202E-19 -262.5124797449 0.000000 0.386E-21 -262.4768135848 0.000000 0.398E-21 -262.4534274274 0.000000 0.460E-16 -262.4510771186 0.000000 0.902E-08 -262.4462780380 0.000000 0.567E-20 -262.3709866382 0.000000 0.709E-12 -262.3609430003 0.000000 0.314E-11 -262.3557475546 0.000000 0.106E-11 -262.3540829286 0.458760 0.112E+02
|
|
4 -262.7030109450 0.000000 0.291E-21 -262.5124797449 0.000000 0.301E-20 -262.4768135848 0.000000 0.120E-19 -262.4534274274 0.000000 0.643E-18 -262.4510771186 0.000000 0.309E-09 -262.4462780380 0.000000 0.356E-20 -262.3709866382 0.000000 0.413E-12 -262.3609430003 0.000000 0.134E-12 -262.3566900586 0.549564 0.125E+01 -262.3557475546 0.000000 0.141E-12
|
|
5 -262.7030109450 0.000000 0.202E-19 -262.5124797449 0.000000 0.196E-20 -262.4768135848 0.000000 0.516E-21 -262.4534274274 0.000000 0.511E-18 -262.4510771186 0.000000 0.118E-10 -262.4462780380 0.000000 0.458E-20 -262.3709866382 0.000000 0.863E-13 -262.3609430003 0.000000 0.348E-15 -262.3557475546 0.000000 0.112E-15 -262.3532500719 0.003851 0.624E-02
|
|
6 -262.7030109450 0.000000 0.934E-20 -262.5124797449 0.000000 0.203E-20 -262.4768135848 0.000000 0.326E-20 -262.4534274274 0.000000 0.283E-16 -262.4510771186 0.000000 0.655E-12 -262.4462780380 0.000000 0.120E-19 -262.3709866382 0.000000 0.362E-15 -262.3609430003 0.000000 0.149E-16 -262.3557475546 0.000000 0.102E-16 -262.3537183561 0.000118 0.518E-03
|
|
7 -262.7030109450 0.000000 0.236E-19 -262.5124797449 0.000000 0.945E-21 -262.4768135848 0.000000 0.114E-20 -262.4534274274 0.000000 0.196E-19 -262.4510771186 0.000000 0.262E-13 -262.4462780380 0.000000 0.960E-21 -262.3709866382 0.000000 0.376E-16 -262.3609430003 0.000000 0.221E-17 -262.3557475546 0.000000 0.102E-17 -262.3537583723 0.000050 0.466E-04
|
|
8 -262.7030109450 0.000000 0.236E-19 -262.5124797449 0.000000 0.143E-19 -262.4768135848 0.000000 0.275E-19 -262.4534274274 0.000000 0.364E-19 -262.4510771186 0.000000 0.207E-14 -262.4462780380 0.000000 0.238E-19 -262.3709866382 0.000000 0.338E-17 -262.3609430003 0.000000 0.216E-18 -262.3557475546 0.000000 0.101E-18 -262.3537637189 0.000025 0.401E-05
|
|
9 -262.7030109450 0.000000 0.465E-20 -262.5124797449 0.000000 0.330E-21 -262.4768135848 0.000000 0.393E-21 -262.4534274274 0.000000 0.286E-20 -262.4510771186 0.000000 0.162E-15 -262.4462780380 0.000000 0.316E-21 -262.3709866382 0.000000 0.137E-17 -262.3609430003 0.000000 0.292E-18 -262.3557475546 0.000000 0.225E-18 -262.3537650840 0.000321 0.640E-04
|
|
10 -262.7030109450 0.000000 0.207E-20 -262.5124797449 0.000000 0.131E-19 -262.4768135848 0.000000 0.598E-20 -262.4534274274 0.000000 0.155E-19 -262.4510771186 0.000000 0.764E-17 -262.4462780380 0.000000 0.111E-20 -262.3709866382 0.000000 0.193E-18 -262.3609430003 0.000000 0.268E-19 -262.3557475546 0.000000 0.130E-19 -262.3537647229 0.000012 0.884E-06
|
|
11 -262.7030109450 0.000000 0.236E-19 -262.5124797449 0.000000 0.164E-20 -262.4768135848 0.000000 0.123E-19 -262.4534274274 0.000000 0.829E-20 -262.4510771186 0.000000 0.380E-18 -262.4462780380 0.000000 0.179E-19 -262.3709866382 0.000000 0.333E-19 -262.3609430003 0.000000 0.813E-19 -262.3557475546 0.000000 0.183E-19 -262.3537648572 0.000101 0.243E-05
|
|
12 -262.7030109450 0.000000 0.142E-19 -262.5124797449 0.000000 0.509E-20 -262.4768135848 0.000000 0.249E-19 -262.4534274274 0.000000 0.136E-19 -262.4510771186 0.000000 0.149E-19 -262.4462780380 0.000000 0.145E-19 -262.3709866382 0.000000 0.138E-19 -262.3609430003 0.000000 0.232E-19 -262.3557475546 0.000000 0.159E-20 -262.3537647652 0.000000 0.369E-07
|
|
13 -262.7030109450 0.000000 0.546E-20 -262.5124797449 0.000000 0.695E-22 -262.4768135848 0.000000 0.555E-20 -262.4534274274 0.000000 0.568E-20 -262.4510771186 0.000000 0.261E-20 -262.4462780380 0.000000 0.315E-19 -262.3709866382 0.000000 0.458E-19 -262.3609430003 0.000000 0.194E-19 -262.3557475546 0.000000 0.152E-20 -262.3537647725 0.000000 0.305E-08
|
|
14 -262.7030109450 0.000000 0.202E-19 -262.5124797449 0.000000 0.222E-21 -262.4768135848 0.000000 0.731E-20 -262.4534274274 0.000000 0.499E-19 -262.4510771186 0.000000 0.524E-20 -262.4462780380 0.000000 0.762E-20 -262.3709866382 0.000000 0.239E-19 -262.3609430003 0.000000 0.417E-19 -262.3557475546 0.000000 0.132E-20 -262.3537647734 0.000000 0.104E-08
|
|
1 -262.7030109450 0.000000 0.517E-21 -262.5124797449 0.000000 0.221E-21 -262.4768135848 0.000000 0.388E-21 -262.4534274274 0.000000 0.112E-20 -262.4510771186 0.000000 0.806E-21 -262.4462780380 0.000000 0.230E-20 -262.3709866382 0.000000 0.294E-20 -262.3609430003 0.000000 0.160E-19 -262.3557475546 0.000000 0.541E-21 -262.3537647734 0.000000 0.104E-08
|
|
2 -262.7030109450 0.000000 0.291E-21 -262.5124797449 0.000000 0.302E-21 -262.4768135848 0.000000 0.823E-21 -262.4534274274 0.000000 0.111E-20 -262.4510771186 0.000000 0.150E-19 -262.4462780380 0.000000 0.122E-20 -262.3709866382 0.000000 0.212E-19 -262.3609430003 0.000000 0.159E-19 -262.3557475546 0.000000 0.137E-20 -262.3537647737 0.000000 0.319E-08
|
|
3 -262.7030109450 0.000000 0.324E-22 -262.5124797449 0.000000 0.932E-21 -262.4768135848 0.000000 0.220E-21 -262.4534274274 0.000000 0.172E-20 -262.4510771186 0.000000 0.135E-19 -262.4462780380 0.000000 0.211E-20 -262.3709866382 0.000000 0.217E-19 -262.3609430003 0.000000 0.985E-20 -262.3557475546 0.000000 0.513E-20 -262.3537647742 0.000000 0.794E-07
|
|
4 -262.7030109450 0.000000 0.291E-21 -262.5124797449 0.000000 0.213E-20 -262.4768135848 0.000000 0.419E-20 -262.4534274274 0.000000 0.877E-21 -262.4510771186 0.000000 0.739E-21 -262.4462780380 0.000000 0.232E-20 -262.3709866382 0.000000 0.193E-19 -262.3609430003 0.000000 0.346E-20 -262.3557475546 0.000000 0.100E-20 -262.3537647735 0.000000 0.167E-08
|
|
5 -262.7030109450 0.000000 0.391E-20 -262.5124797449 0.000000 0.377E-21 -262.4768135848 0.000000 0.800E-20 -262.4534274274 0.000000 0.190E-20 -262.4510771186 0.000000 0.439E-21 -262.4462780380 0.000000 0.564E-20 -262.3709866382 0.000000 0.131E-20 -262.3609430003 0.000000 0.380E-20 -262.3557475546 0.000000 0.735E-21 -262.3537647736 0.000000 0.150E-07
|
|
6 -262.7030109450 0.000000 0.934E-20 -262.5124797449 0.000000 0.104E-20 -262.4768135848 0.000000 0.174E-20 -262.4534274274 0.000000 0.105E-19 -262.4510771186 0.000000 0.680E-21 -262.4462780380 0.000000 0.142E-19 -262.3709866382 0.000000 0.253E-20 -262.3609430003 0.000000 0.137E-19 -262.3557475546 0.000000 0.137E-20 -262.3537647736 0.000000 0.260E-09
|
|
7 -262.7030109450 0.000000 0.546E-20 -262.5124797449 0.000000 0.404E-20 -262.4768135848 0.000000 0.110E-20 -262.4534274274 0.000000 0.804E-19 -262.4510771186 0.000000 0.187E-20 -262.4462780380 0.000000 0.725E-20 -262.3709866382 0.000000 0.242E-19 -262.3609430003 0.000000 0.923E-20 -262.3557475546 0.000000 0.580E-21 -262.3537647736 0.000000 0.681E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.875130 GB ] [ VIRT MEM : 29.164608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30.140873 s ] [ CPU TIME: 1168.153557 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.872459 GB ] [ VIRT MEM : 29.161819 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30.141718 s ] [ CPU TIME: 1168.214825 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.7030109449992
|
|
* S^2 of state 1 0.5640426834659604E-25
|
|
* Energy of state 2 -262.5124797448721
|
|
* S^2 of state 2 0.4100225645216483E-22
|
|
* Energy of state 3 -262.4768135847592
|
|
* S^2 of state 3 0.2952722949190604E-22
|
|
* Energy of state 4 -262.4534274274322
|
|
* S^2 of state 4 0.1466472747871883E-20
|
|
* Energy of state 5 -262.4510771186323
|
|
* S^2 of state 5 0.2493864900892843E-21
|
|
* Energy of state 6 -262.4462780379723
|
|
* S^2 of state 6 0.1482951137624175E-21
|
|
* Energy of state 7 -262.3709866382083
|
|
* S^2 of state 7 0.7987466426296808E-20
|
|
* Energy of state 8 -262.3609430002696
|
|
* S^2 of state 8 0.1803948307392348E-22
|
|
* Energy of state 9 -262.3557475546409
|
|
* S^2 of state 9 0.6861322594715442E-22
|
|
* Energy of state 10 -262.3537647735787
|
|
* S^2 of state 10 0.1717111779144235E-08
|
|
N_det = 2491
|
|
******************************
|
|
Energies of the states:
|
|
1 -262.703010944999
|
|
2 -262.512479744872
|
|
3 -262.476813584759
|
|
4 -262.453427427432
|
|
5 -262.451077118632
|
|
6 -262.446278037972
|
|
7 -262.370986638208
|
|
8 -262.360943000270
|
|
9 -262.355747554641
|
|
10 -262.353764773579
|
|
******************************
|
|
Excitation energies
|
|
2 0.190531200127168
|
|
3 0.226197360240064
|
|
4 0.249583517567032
|
|
5 0.251933826366951
|
|
6 0.256732907026901
|
|
7 0.332024306790970
|
|
8 0.342067944729649
|
|
9 0.347263390358364
|
|
10 0.349246171420475
|
|
* Saved determinants 2491
|
|
Wall time: 0:00:35
|
|
|