653 lines
36 KiB
Plaintext
653 lines
36 KiB
Plaintext
Master : irene4320
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Slaves : irene4329,irene4334,irene4328,irene4343,irene4325,irene4333,irene4341,irene4342,irene4336,irene4322,irene4324,irene4338,irene4326,irene4337,irene4335,irene4323,irene4344,irene4332,irene4339
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform benzene
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 29/07/2021 16:02:38
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' into dev
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Git Date : Sat Jun 19 00:36:08 2021 +0200
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Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
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EZFIO Dir : benzene
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Task server running : tcp://10.131.1.179:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015137 GB ] [ VIRT MEM : 0.202271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000272 s ] [ CPU TIME: 0.045131 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 83886080
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.037620 s ] [ CPU TIME: 0.559440 s ] <<<<< ..
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* mo_num 114
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* N_int 2
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* Dimension of the psi arrays 83886080
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.039919 s ] [ CPU TIME: 0.854960 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.040737 s ] [ CPU TIME: 0.959808 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042620 s ] [ CPU TIME: 1.199645 s ] <<<<< ..
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Read mo_coef
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Starting slaves
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Read psi_det
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Read psi_coef 83886080 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 6.271111 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 433.960131 s ] [ CPU TIME: 4345.819533 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 6.271111 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 433.960852 s ] [ CPU TIME: 4345.819827 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.271111 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 433.961501 s ] [ CPU TIME: 4345.820065 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 2350502
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* Number of unique beta determinants 2350645
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MO map initialized: 21487290
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 18.778072 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.193264 s ] [ CPU TIME: 8449.448890 s ] <<<<< ..
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 18.778072 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.194144 s ] [ CPU TIME: 8449.565167 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 18.780029 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.198487 s ] [ CPU TIME: 8450.119022 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 18.780029 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.210779 s ] [ CPU TIME: 8451.681033 s ] <<<<< ..
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AO map initialized : 26357430
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 18.780090 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.216688 s ] [ CPU TIME: 8452.422222 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 18.780090 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.217422 s ] [ CPU TIME: 8452.515428 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 18.780140 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.221427 s ] [ CPU TIME: 8453.003407 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 18.780140 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.222321 s ] [ CPU TIME: 8453.117277 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 18.780148 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.227952 s ] [ CPU TIME: 8453.780525 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 18.780148 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.233000 s ] [ CPU TIME: 8454.365025 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 18.780148 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.234177 s ] [ CPU TIME: 8454.514338 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 18.780231 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.238026 s ] [ CPU TIME: 8454.992657 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 18.788326 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.364533 s ] [ CPU TIME: 8466.405936 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 18.788521 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.367457 s ] [ CPU TIME: 8466.780475 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 18.788620 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.373574 s ] [ CPU TIME: 8467.559235 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 18.788620 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.378029 s ] [ CPU TIME: 8468.125603 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.788631 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.381369 s ] [ CPU TIME: 8468.550781 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 1.392503 0.000000
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C 6.000000 -1.205943 0.696252 0.000000
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C 6.000000 -1.205943 -0.696252 0.000000
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C 6.000000 0.000000 -1.392503 0.000000
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C 6.000000 1.205943 -0.696252 0.000000
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C 6.000000 1.205943 0.696252 0.000000
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H 1.000000 -2.141717 1.236521 0.000000
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H 1.000000 -2.141717 -1.236521 0.000000
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H 1.000000 0.000000 -2.473042 0.000000
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H 1.000000 2.141717 -1.236521 0.000000
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H 1.000000 2.141717 1.236521 0.000000
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H 1.000000 0.000000 2.473042 0.000000
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0805 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 162.047611236572 MB
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Number of AO integrals : 13766439
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cpu time : 498.767426000000 s
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wall time : 4.24231314659119 s ( x 117.569686339815 )
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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 : 18.959213 GB ] [ VIRT MEM : 32.817886 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.454667 s ] [ CPU TIME: 8950.492801 s ] <<<<< ..
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Buffers : 51.06487 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 20.299137 GB ] [ VIRT MEM : 37.384212 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.545283 s ] [ CPU TIME: 8960.495999 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 20.299137 GB ] [ VIRT MEM : 37.384212 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.546249 s ] [ CPU TIME: 8960.623169 s ] <<<<< ..
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9.166667 % in 3.33202505111694 s 172.247936248779 MB
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Molecular integrals provided:
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Size of MO map 172.584774017334 MB
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Number of MO integrals: 11321099
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cpu time : 419.806519000002 s
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wall time : 3.82104802131653 s ( x 109.866852407513 )
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.596859 GB ] [ VIRT MEM : 35.060711 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.527470 s ] [ CPU TIME: 9401.998225 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.596859 GB ] [ VIRT MEM : 35.060711 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.528366 s ] [ CPU TIME: 9402.103673 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 20.596859 GB ] [ VIRT MEM : 35.060711 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.539640 s ] [ CPU TIME: 9403.378918 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.603706 GB ] [ VIRT MEM : 35.116196 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.700162 s ] [ CPU TIME: 9423.626695 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.603706 GB ] [ VIRT MEM : 35.116196 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.701035 s ] [ CPU TIME: 9423.740413 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 20.604080 GB ] [ VIRT MEM : 35.116196 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.756555 s ] [ CPU TIME: 9430.847128 s ] <<<<< ..
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Providing the one-electron integrals
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* Target number of threads for <Psi|H|Psi> 128
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 20.122345 GB ] [ VIRT MEM : 29.688679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2337.986870 s ] [ CPU TIME: 12156.605303 s ] <<<<< ..
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* Number of determinants 83886080
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Read psi_det
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Read psi_coef 83886080 1
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* Number of unique alpha determinants 2350502
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* Number of unique beta determinants 2350645
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 22.662735 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4059.181489 s ] [ CPU TIME: 18738.325003 s ] <<<<< ..
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.. >>>>> [ RES MEM : 22.662735 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4059.181667 s ] [ CPU TIME: 18738.325151 s ] <<<<< ..
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* Nuclear repulsion energy 203.8798184649945
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 22.662899 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4059.201372 s ] [ CPU TIME: 18738.325926 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 22.662899 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4059.214744 s ] [ CPU TIME: 18738.326275 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 22.662899 GB ] [ VIRT MEM : 32.193020 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4059.226724 s ] [ CPU TIME: 18738.326702 s ] <<<<< ..
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.. >>>>> [ RES MEM : 27.351559 GB ] [ VIRT MEM : 36.882980 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4063.029782 s ] [ CPU TIME: 18766.562433 s ] <<<<< ..
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* Number of generators 83885979
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* Target maximum memory (GB) 240
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* Number of comb teeth 100
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 30.789135 GB ] [ VIRT MEM : 40.321957 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4064.958917 s ] [ CPU TIME: 18768.477308 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 31.414330 GB ] [ VIRT MEM : 40.947449 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4065.687253 s ] [ CPU TIME: 18861.626793 s ] <<<<< ..
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Using 1/c_max^2 weight in selection
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 31.414330 GB ] [ VIRT MEM : 40.947449 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4065.727567 s ] [ CPU TIME: 18866.749442 s ] <<<<< ..
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.. >>>>> [ RES MEM : 31.414330 GB ] [ VIRT MEM : 40.947449 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4065.727821 s ] [ CPU TIME: 18866.784135 s ] <<<<< ..
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* Number of selectors 83885979
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.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
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.. >>>>> [ RES MEM : 42.664623 GB ] [ VIRT MEM : 52.198940 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4070.737331 s ] [ CPU TIME: 18888.350166 s ] <<<<< ..
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* Number of core MOs 6
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* pt2_n_tasks_max 870
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* Target number of threads for PT2 64
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* PT2 Energy denominator -231.4895438169625
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.. >>>>> [ RES MEM : 44.246120 GB ] [ VIRT MEM : 53.765190 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4138.336455 s ] [ CPU TIME: 27021.134947 s ] <<<<< ..
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* Number of generators 83885979
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* Number of comb teeth 100
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.. >>>>> [ RES MEM : 44.246120 GB ] [ VIRT MEM : 53.765190 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4140.040071 s ] [ CPU TIME: 27022.838518 s ] <<<<< ..
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* Number of selectors 83885979
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* pt2_n_tasks_max 870
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* Number of tasks 85514545
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* Number of fragmented tasks 30350
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* Number of threads for PT2 64
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* Memory (Gb) 39.30706754822284
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========== ======================= ===================== ===================== ===========
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Samples Energy Variance Norm^2 Seconds
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========== ======================= ===================== ===================== ===========
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* Number of active MOs 108
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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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103 104 105 106 107 108
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109 110 111 112 113 114
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* Number of virtual MOs 0
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 53.206364 GB ] [ VIRT MEM : 81.950478 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4388.053579 s ] [ CPU TIME: 34412.802674 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
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.. >>>>> [ RES MEM : 80.495327 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4400.543676 s ] [ CPU TIME: 35106.088398 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
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.. >>>>> [ RES MEM : 80.504391 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4400.546366 s ] [ CPU TIME: 35106.246534 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_max ] <<<<< ..
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.. >>>>> [ RES MEM : 80.511944 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4400.548710 s ] [ CPU TIME: 35106.382791 s ] <<<<< ..
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.. >>>>> [ IO READ: seniority_max ] <<<<< ..
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.. >>>>> [ RES MEM : 80.520756 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4400.551385 s ] [ CPU TIME: 35106.539213 s ] <<<<< ..
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3 -231.567627 0.181E-02 0.508690 0.121E-01 0.012503 0.249E-03 466.7031
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4 -231.567963 0.127E-02 0.507530 0.821E-02 0.012633 0.220E-03 525.6837
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========== ======================= ===================== ===================== ===========
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Overlap of perturbed states:
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1.200445784047736E-002
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-------
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.. >>>>> [ RES MEM : 49.483116 GB ] [ VIRT MEM : 59.163109 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8870.609154 s ] [ CPU TIME: 276518.911823 s ] <<<<< ..
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* Number of generators 83885979
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* Number of comb teeth 100
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Using 1/c_max^2 weight in selection
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# Total weight 1.000000
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.. >>>>> [ RES MEM : 49.483124 GB ] [ VIRT MEM : 59.163109 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8872.350581 s ] [ CPU TIME: 276520.653207 s ] <<<<< ..
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* Number of selectors 83885979
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* pt2_n_tasks_max 870
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 49.488228 GB ] [ VIRT MEM : 59.166843 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8917.604189 s ] [ CPU TIME: 281428.417668 s ] <<<<< ..
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Using 1/c_max^2 weight in selection
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# Total weight 1.000000
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 49.488228 GB ] [ VIRT MEM : 59.166843 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8917.624685 s ] [ CPU TIME: 281431.027820 s ] <<<<< ..
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Summary at N_det = 83886080
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-----------------------------------
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# ============ =============================
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State 1
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# ============ =============================
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# E -231.48954382
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# PT2 -0.07461641 0.00036220
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# rPT2 -0.07373131 0.00035791
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#
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# E+PT2 -231.56416023 0.00036220
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# E+rPT2 -231.56327512 0.00035791
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# ============ =============================
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N_det = 83886080
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N_states = 1
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* State 1
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< S^2 > = 6.992924772498172E-003
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E = -231.489543816962
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Variance = 0.483193702252995 +/- 2.302289976379311E-003
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PT norm = 0.109564856776602 +/- 2.746970239411142E-004
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PT2 = -7.461641151957421E-002 +/- 3.622033967864512E-004
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rPT2 = -7.373130715135251E-002 +/- 3.579069182752013E-004
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E+PT2 = -231.564160228482 +/- 3.622033967864512E-004
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E+rPT2 = -231.563275124114 +/- 3.579069182752013E-004
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-----
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.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 49.488228 GB ] [ VIRT MEM : 59.166843 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8917.646585 s ] [ CPU TIME: 281433.809508 s ] <<<<< ..
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Energy components
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=================
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Vnn : Nucleus-Nucleus potential energy
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Ven : Electron-Nucleus potential energy
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Vee : Electron-Electron potential energy
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Vecp : Potential energy of the pseudo-potentials
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T : Electronic kinetic energy
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State 1
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---------
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Vnn = 203.879818464995
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Ven = -945.376278751266
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Vee = 278.667005081518
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Vecp = 0.000000000000000E+000
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T = 231.339911387790
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Wall time: 2:33:24
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