2521 lines
188 KiB
Plaintext
2521 lines
188 KiB
Plaintext
Master : irene4498
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Slaves : irene4503,irene4517,irene4518,irene4505,irene4509,irene4514,irene4504,irene4499,irene4502,irene4515,irene4512,irene4501,irene4507,irene4506,irene4500,irene4508,irene4513,irene4510,irene4516
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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 furan
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 14/05/2021 14:49:49
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : furan
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Task server running : tcp://10.131.2.177:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000235 s ] [ CPU TIME: 0.029817 s ] <<<<< ..
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* mo_num 90
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MO map initialized: 8386560
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016300 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.083830 s ] [ CPU TIME: 0.288943 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.292182 s ] [ CPU TIME: 26.749147 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.294397 s ] [ CPU TIME: 27.031426 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.296798 s ] [ CPU TIME: 27.337194 s ] <<<<< ..
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AO map initialized : 10399080
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.301873 s ] [ CPU TIME: 27.978946 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.302665 s ] [ CPU TIME: 28.080011 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.303410 s ] [ CPU TIME: 28.174709 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016808 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.307876 s ] [ CPU TIME: 28.706477 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.311687 s ] [ CPU TIME: 29.172375 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.321437 s ] [ CPU TIME: 30.354545 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.322708 s ] [ CPU TIME: 30.516879 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017048 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.336736 s ] [ CPU TIME: 32.292470 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019527 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.561442 s ] [ CPU TIME: 56.270316 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.564139 s ] [ CPU TIME: 56.616840 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.637624 s ] [ CPU TIME: 65.951442 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019802 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.797327 s ] [ CPU TIME: 86.233043 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.994265 s ] [ CPU TIME: 111.245207 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 1.092041 -0.317778
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C 6.000000 0.000000 -1.092041 -0.317778
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C 6.000000 0.000000 0.716234 0.986050
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C 6.000000 0.000000 -0.716234 0.986050
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O 8.000000 0.000000 0.000000 -1.132150
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H 1.000000 0.000000 2.044409 -0.813693
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H 1.000000 0.000000 -2.044409 -0.813693
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H 1.000000 0.000000 1.371462 1.837134
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H 1.000000 0.000000 -1.371462 1.837134
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0737 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 64.6799888610840 MB
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Number of AO integrals : 5467665
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cpu time : 285.475179000000 s
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wall time : 2.56130003929138 s ( x 111.457140756918 )
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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 : 0.106434 GB ] [ VIRT MEM : 8.886433 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.860417 s ] [ CPU TIME: 313.133704 s ] <<<<< ..
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Read mo_coef
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Buffers : 25.31765 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.622562 GB ] [ VIRT MEM : 10.674217 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.280516 s ] [ CPU TIME: 346.247899 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.622562 GB ] [ VIRT MEM : 10.674217 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.281340 s ] [ CPU TIME: 346.356357 s ] <<<<< ..
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23.15789 % in 2.16581892967224 s 47.4694747924805 MB
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Molecular integrals provided:
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Size of MO map 82.9922218322754 MB
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Number of MO integrals: 4406670
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cpu time : 287.203659000000 s
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wall time : 3.08889079093933 s ( x 92.9795445803577 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.465500 GB ] [ VIRT MEM : 9.343163 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.950009 s ] [ CPU TIME: 600.427356 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.465500 GB ] [ VIRT MEM : 9.343163 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.980588 s ] [ CPU TIME: 604.311326 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 41943040
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.465500 GB ] [ VIRT MEM : 9.343163 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.986826 s ] [ CPU TIME: 605.104995 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.465500 GB ] [ VIRT MEM : 9.343163 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.987661 s ] [ CPU TIME: 605.209981 s ] <<<<< ..
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* Dimension of the psi arrays 41943040
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 2.970993 GB ] [ VIRT MEM : 12.093170 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 164.998416 s ] [ CPU TIME: 2223.829111 s ] <<<<< ..
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Read psi_coef 41943040 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 3.596195 GB ] [ VIRT MEM : 12.780678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 199.948726 s ] [ CPU TIME: 2662.041156 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.596195 GB ] [ VIRT MEM : 12.780678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 199.983295 s ] [ CPU TIME: 2662.041587 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.596195 GB ] [ VIRT MEM : 12.780678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 199.984141 s ] [ CPU TIME: 2662.041948 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1190726
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* Number of unique beta determinants 1191971
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 10.419296 GB ] [ VIRT MEM : 24.583736 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 216.469655 s ] [ CPU TIME: 4026.132351 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 10.419296 GB ] [ VIRT MEM : 24.583736 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 216.470412 s ] [ CPU TIME: 4026.233853 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 10.419296 GB ] [ VIRT MEM : 24.583740 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 216.623009 s ] [ CPU TIME: 4042.853502 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 10.429451 GB ] [ VIRT MEM : 24.643867 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 216.711456 s ] [ CPU TIME: 4053.913980 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 10.429596 GB ] [ VIRT MEM : 24.643867 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 216.742245 s ] [ CPU TIME: 4057.849246 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 10.429596 GB ] [ VIRT MEM : 24.643867 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 216.743133 s ] [ CPU TIME: 4057.959180 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 10.432529 GB ] [ VIRT MEM : 24.643867 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 216.779646 s ] [ CPU TIME: 4062.621962 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 12.334015 GB ] [ VIRT MEM : 26.358311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 567.760320 s ] [ CPU TIME: 38749.977590 s ] <<<<< ..
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.. >>>>> [ RES MEM : 12.334015 GB ] [ VIRT MEM : 26.358311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 567.760667 s ] [ CPU TIME: 38750.027306 s ] <<<<< ..
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* Nuclear repulsion energy 161.1082297632074
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 12.334015 GB ] [ VIRT MEM : 26.358311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 567.761659 s ] [ CPU TIME: 38750.151574 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 14.677860 GB ] [ VIRT MEM : 28.940376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 569.313834 s ] [ CPU TIME: 38822.565820 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.677986 GB ] [ VIRT MEM : 28.940376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 569.621455 s ] [ CPU TIME: 38856.844435 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 572.190180 s ] [ CPU TIME: 39056.198203 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 572.192230 s ] [ CPU TIME: 39056.198551 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 572.193401 s ] [ CPU TIME: 39056.198802 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 572.194139 s ] [ CPU TIME: 39056.199067 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 572.194838 s ] [ CPU TIME: 39056.199318 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 572.196428 s ] [ CPU TIME: 39056.199600 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 572.197831 s ] [ CPU TIME: 39056.199883 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 572.198558 s ] [ CPU TIME: 39056.200120 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 14.982430 GB ] [ VIRT MEM : 28.189983 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 572.329223 s ] [ CPU TIME: 39066.256115 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.076084 GB ] [ VIRT MEM : 29.213356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 572.686066 s ] [ CPU TIME: 39085.753222 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 573.006707 s ] [ CPU TIME: 39126.769480 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 573.007419 s ] [ CPU TIME: 39126.864448 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 573.008123 s ] [ CPU TIME: 39126.952991 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 573.009249 s ] [ CPU TIME: 39127.097357 s ] <<<<< ..
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.. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 573.009501 s ] [ CPU TIME: 39127.130446 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 128
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* Memory(Gb) 65.00672070682049
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|
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -229.3521710025 0.004537 0.930E-10
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1 -229.3521710028 0.004537 0.291E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 44.398884 GB ] [ VIRT MEM : 88.468651 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1213.615726 s ] [ CPU TIME: 101274.980132 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.211327 GB ] [ VIRT MEM : 31.749882 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1214.873657 s ] [ CPU TIME: 101276.233933 s ] <<<<< ..
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* Energy of state 1 -229.3521710027598
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* S^2 of state 1 0.4536642857261593E-02
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* Saved determinants 41943040
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 15.642239 GB ] [ VIRT MEM : 30.031124 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1462.857223 s ] [ CPU TIME: 103075.132643 s ] <<<<< ..
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|
* Number of generators 41942995
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 17.361057 GB ] [ VIRT MEM : 31.921761 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1464.316022 s ] [ CPU TIME: 103084.001223 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 17.678196 GB ] [ VIRT MEM : 32.265514 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1464.788067 s ] [ CPU TIME: 103144.238310 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 17.678196 GB ] [ VIRT MEM : 32.265514 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1464.789351 s ] [ CPU TIME: 103144.407686 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.518700 GB ] [ VIRT MEM : 27.534168 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1476.729316 s ] [ CPU TIME: 103611.758679 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942995
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 21.150406 GB ] [ VIRT MEM : 33.346695 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1479.255484 s ] [ CPU TIME: 103638.369697 s ] <<<<< ..
|
|
|
|
* Number of core MOs 5
|
|
* pt2_n_tasks_max 638
|
|
* PT2 Energy denominator -229.3521710027598
|
|
|
|
.. >>>>> [ RES MEM : 25.069916 GB ] [ VIRT MEM : 37.569202 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1495.962292 s ] [ CPU TIME: 105467.861737 s ] <<<<< ..
|
|
|
|
* Number of generators 41942995
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 25.069916 GB ] [ VIRT MEM : 37.569202 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1496.819943 s ] [ CPU TIME: 105468.719119 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942995
|
|
* pt2_n_tasks_max 638
|
|
* Number of tasks 42655687
|
|
* Number of fragmented tasks 17742
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 36.65960717070848
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 85
|
|
Active MOs:
|
|
6 7 8 9 10 11
|
|
12 13 14 15 16 17
|
|
18 19 20 21 22 23
|
|
24 25 26 27 28 29
|
|
30 31 32 33 34 35
|
|
36 37 38 39 40 41
|
|
42 43 44 45 46 47
|
|
48 49 50 51 52 53
|
|
54 55 56 57 58 59
|
|
60 61 62 63 64 65
|
|
66 67 68 69 70 71
|
|
72 73 74 75 76 77
|
|
78 79 80 81 82 83
|
|
84 85 86 87 88 89
|
|
90
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 44.615288 GB ] [ VIRT MEM : 68.973171 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1605.602324 s ] [ CPU TIME: 106961.854545 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 64.303913 GB ] [ VIRT MEM : 79.240356 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1618.384752 s ] [ CPU TIME: 108137.703971 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 64.304668 GB ] [ VIRT MEM : 79.240356 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1618.385798 s ] [ CPU TIME: 108137.737290 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 64.305424 GB ] [ VIRT MEM : 79.240356 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1618.386864 s ] [ CPU TIME: 108137.770722 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 64.305927 GB ] [ VIRT MEM : 79.240356 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1618.387584 s ] [ CPU TIME: 108137.793333 s ] <<<<< ..
|
|
|
|
3 -229.399760 0.354E-02 0.336280 0.238E-01 0.006988 0.560E-03 1202.3395
|
|
4 -229.400170 0.241E-02 0.341533 0.170E-01 0.007013 0.376E-03 1493.9571
|
|
5 -229.399847 0.186E-02 0.338746 0.132E-01 0.006978 0.287E-03 1721.5431
|
|
6 -229.399925 0.150E-02 0.338642 0.106E-01 0.007003 0.232E-03 1973.2368
|
|
7 -229.400014 0.126E-02 0.338344 0.890E-02 0.007027 0.196E-03 2164.9213
|
|
8 -229.400251 0.111E-02 0.339343 0.773E-02 0.007078 0.177E-03 2414.1216
|
|
9 -229.400349 0.978E-03 0.338911 0.679E-02 0.007112 0.159E-03 2652.5945
|
|
10 -229.401606 0.156E-02 0.348091 0.112E-01 0.007294 0.235E-03 2691.4731
|
|
11 -229.401631 0.141E-02 0.348193 0.101E-01 0.007297 0.212E-03 2722.5820
|
|
12 -229.401394 0.130E-02 0.346673 0.934E-02 0.007258 0.197E-03 2875.9108
|
|
13 -229.401512 0.120E-02 0.347967 0.868E-02 0.007267 0.181E-03 2890.0790
|
|
14 -229.401404 0.112E-02 0.347216 0.806E-02 0.007249 0.168E-03 3089.1596
|
|
15 -229.401537 0.105E-02 0.349155 0.775E-02 0.007248 0.157E-03 3223.0827
|
|
17 -229.401300 0.932E-03 0.347686 0.687E-02 0.007209 0.140E-03 3260.3370
|
|
18 -229.400912 0.962E-03 0.344628 0.718E-02 0.007158 0.142E-03 3363.7757
|
|
19 -229.401189 0.951E-03 0.346445 0.702E-02 0.007201 0.141E-03 3562.9437
|
|
20 -229.401086 0.907E-03 0.345935 0.667E-02 0.007181 0.135E-03 3739.5809
|
|
21 -229.400926 0.877E-03 0.344588 0.649E-02 0.007161 0.130E-03 3772.1055
|
|
22 -229.401089 0.852E-03 0.345629 0.627E-02 0.007186 0.127E-03 3872.6134
|
|
23 -229.401121 0.814E-03 0.345890 0.600E-02 0.007189 0.121E-03 3908.2533
|
|
24 -229.401528 0.881E-03 0.348702 0.640E-02 0.007250 0.131E-03 4023.4934
|
|
25 -229.401498 0.843E-03 0.348541 0.613E-02 0.007246 0.125E-03 4052.6761
|
|
26 -229.401458 0.810E-03 0.348498 0.589E-02 0.007234 0.121E-03 4060.7268
|
|
27 -229.401191 0.824E-03 0.346888 0.589E-02 0.007190 0.124E-03 4254.6322
|
|
28 -229.401321 0.805E-03 0.347981 0.578E-02 0.007204 0.121E-03 4393.3877
|
|
29 -229.401290 0.777E-03 0.347681 0.558E-02 0.007203 0.117E-03 4535.5680
|
|
30 -229.401354 0.753E-03 0.348157 0.541E-02 0.007211 0.113E-03 4687.0188
|
|
31 -229.401152 0.754E-03 0.346767 0.540E-02 0.007181 0.113E-03 4713.8172
|
|
32 -229.401119 0.731E-03 0.346679 0.523E-02 0.007173 0.110E-03 4853.0581
|
|
33 -229.401114 0.708E-03 0.346648 0.507E-02 0.007173 0.106E-03 4901.6905
|
|
34 -229.401504 0.791E-03 0.349280 0.558E-02 0.007233 0.119E-03 5073.2571
|
|
35 -229.401529 0.768E-03 0.349638 0.543E-02 0.007232 0.116E-03 5122.0176
|
|
36 -229.401380 0.762E-03 0.348333 0.544E-02 0.007215 0.114E-03 5162.8026
|
|
37 -229.401370 0.741E-03 0.348172 0.529E-02 0.007214 0.111E-03 5206.1677
|
|
38 -229.401280 0.727E-03 0.347548 0.519E-02 0.007201 0.109E-03 5227.7914
|
|
39 -229.401198 0.712E-03 0.346868 0.510E-02 0.007191 0.106E-03 5282.8545
|
|
40 -229.401029 0.714E-03 0.345693 0.511E-02 0.007166 0.106E-03 5331.7934
|
|
41 -229.401023 0.696E-03 0.345882 0.498E-02 0.007161 0.104E-03 5449.0581
|
|
42 -229.401149 0.691E-03 0.346923 0.497E-02 0.007176 0.102E-03 5549.3990
|
|
43 -229.401266 0.686E-03 0.348013 0.498E-02 0.007189 0.101E-03 5688.3710
|
|
44 -229.401282 0.670E-03 0.347923 0.487E-02 0.007195 0.988E-04 5705.7015
|
|
45 -229.401390 0.664E-03 0.348805 0.484E-02 0.007209 0.975E-04 5742.6351
|
|
46 -229.401467 0.654E-03 0.349242 0.475E-02 0.007222 0.963E-04 5770.5476
|
|
47 -229.401308 0.659E-03 0.348087 0.479E-02 0.007200 0.969E-04 5918.8116
|
|
48 -229.401507 0.675E-03 0.349359 0.486E-02 0.007231 0.100E-03 5933.7524
|
|
49 -229.401386 0.672E-03 0.348493 0.484E-02 0.007214 0.995E-04 5982.8599
|
|
50 -229.401473 0.664E-03 0.348964 0.477E-02 0.007229 0.987E-04 6017.7455
|
|
51 -229.401471 0.651E-03 0.348940 0.467E-02 0.007229 0.967E-04 6098.2556
|
|
52 -229.401456 0.639E-03 0.348756 0.458E-02 0.007229 0.949E-04 6149.0788
|
|
53 -229.401353 0.635E-03 0.348028 0.455E-02 0.007213 0.943E-04 6175.7098
|
|
54 -229.401288 0.627E-03 0.347609 0.449E-02 0.007203 0.931E-04 6209.8198
|
|
55 -229.401384 0.623E-03 0.348282 0.446E-02 0.007217 0.925E-04 6250.4518
|
|
56 -229.401530 0.629E-03 0.349287 0.449E-02 0.007239 0.933E-04 6256.7803
|
|
57 -229.401549 0.618E-03 0.349137 0.441E-02 0.007247 0.920E-04 6286.6683
|
|
58 -229.401561 0.607E-03 0.349275 0.434E-02 0.007247 0.904E-04 6329.5524
|
|
60 -229.401540 0.588E-03 0.349402 0.420E-02 0.007239 0.878E-04 6393.6016
|
|
61 -229.401525 0.578E-03 0.349242 0.413E-02 0.007238 0.863E-04 6443.3002
|
|
62 -229.401543 0.569E-03 0.349456 0.407E-02 0.007239 0.849E-04 6484.5932
|
|
63 -229.401482 0.563E-03 0.349015 0.403E-02 0.007230 0.840E-04 6581.9432
|
|
65 -229.401491 0.553E-03 0.349096 0.393E-02 0.007231 0.829E-04 6608.5937
|
|
66 -229.401379 0.555E-03 0.348319 0.395E-02 0.007215 0.832E-04 6612.3492
|
|
67 -229.401309 0.552E-03 0.347752 0.393E-02 0.007206 0.825E-04 6649.3647
|
|
68 -229.401260 0.546E-03 0.347344 0.389E-02 0.007201 0.814E-04 6698.7536
|
|
69 -229.401231 0.538E-03 0.347067 0.384E-02 0.007198 0.803E-04 6721.2073
|
|
70 -229.401230 0.531E-03 0.347004 0.379E-02 0.007199 0.791E-04 6727.3566
|
|
71 -229.401302 0.528E-03 0.347523 0.377E-02 0.007210 0.787E-04 6815.9824
|
|
72 -229.401324 0.521E-03 0.347842 0.373E-02 0.007210 0.777E-04 6823.3930
|
|
73 -229.401223 0.524E-03 0.347113 0.375E-02 0.007195 0.779E-04 6834.9407
|
|
74 -229.401223 0.517E-03 0.347063 0.370E-02 0.007196 0.769E-04 6904.8182
|
|
75 -229.401182 0.512E-03 0.346697 0.367E-02 0.007192 0.760E-04 6948.3169
|
|
76 -229.401238 0.508E-03 0.347117 0.365E-02 0.007199 0.754E-04 6955.1695
|
|
77 -229.401146 0.510E-03 0.346535 0.365E-02 0.007184 0.758E-04 7031.0364
|
|
78 -229.401176 0.504E-03 0.346570 0.360E-02 0.007193 0.753E-04 7070.7780
|
|
79 -229.401159 0.498E-03 0.346438 0.356E-02 0.007190 0.744E-04 7087.0312
|
|
80 -229.401095 0.496E-03 0.345939 0.355E-02 0.007182 0.739E-04 7141.9324
|
|
81 -229.400965 0.507E-03 0.345003 0.363E-02 0.007163 0.754E-04 7167.0488
|
|
82 -229.400954 0.501E-03 0.344884 0.358E-02 0.007162 0.745E-04 7194.2318
|
|
84 -229.400919 0.492E-03 0.344748 0.353E-02 0.007156 0.731E-04 7236.5021
|
|
85 -229.400910 0.486E-03 0.344624 0.349E-02 0.007156 0.722E-04 7254.0990
|
|
86 -229.400939 0.481E-03 0.344770 0.345E-02 0.007161 0.715E-04 7282.5608
|
|
87 -229.400920 0.476E-03 0.344617 0.341E-02 0.007159 0.707E-04 7331.9425
|
|
89 -229.400918 0.466E-03 0.344630 0.335E-02 0.007158 0.692E-04 7361.0048
|
|
91 -229.401034 0.464E-03 0.345412 0.333E-02 0.007176 0.690E-04 7419.9540
|
|
93 -229.401035 0.454E-03 0.345361 0.326E-02 0.007177 0.675E-04 7463.2636
|
|
95 -229.401102 0.470E-03 0.345740 0.332E-02 0.007190 0.709E-04 7493.7875
|
|
96 -229.401048 0.468E-03 0.345275 0.332E-02 0.007184 0.705E-04 7530.0186
|
|
97 -229.401064 0.463E-03 0.345377 0.328E-02 0.007186 0.698E-04 7559.9058
|
|
98 -229.401024 0.460E-03 0.345132 0.326E-02 0.007179 0.692E-04 7584.2019
|
|
101 -229.400922 0.451E-03 0.344281 0.322E-02 0.007167 0.676E-04 7610.4077
|
|
103 -229.400933 0.442E-03 0.344372 0.316E-02 0.007168 0.663E-04 7659.5635
|
|
104 -229.400830 0.450E-03 0.343705 0.320E-02 0.007152 0.676E-04 7697.0383
|
|
105 -229.400821 0.446E-03 0.343574 0.317E-02 0.007152 0.670E-04 7728.5875
|
|
106 -229.400761 0.446E-03 0.343204 0.316E-02 0.007142 0.670E-04 7750.8815
|
|
109 -229.400792 0.441E-03 0.343430 0.313E-02 0.007147 0.663E-04 7775.0646
|
|
110 -229.400744 0.440E-03 0.343143 0.311E-02 0.007139 0.661E-04 7788.4063
|
|
111 -229.400714 0.437E-03 0.342897 0.309E-02 0.007135 0.657E-04 7837.6024
|
|
112 -229.400758 0.435E-03 0.343215 0.308E-02 0.007141 0.654E-04 7849.2141
|
|
113 -229.400786 0.432E-03 0.343354 0.306E-02 0.007146 0.650E-04 7897.1762
|
|
114 -229.400741 0.431E-03 0.342979 0.305E-02 0.007140 0.647E-04 7916.5284
|
|
115 -229.400758 0.427E-03 0.343177 0.303E-02 0.007142 0.641E-04 7940.6455
|
|
117 -229.400788 0.428E-03 0.343411 0.303E-02 0.007146 0.642E-04 7948.9025
|
|
120 -229.400845 0.427E-03 0.343913 0.303E-02 0.007153 0.640E-04 8011.3864
|
|
122 -229.400875 0.420E-03 0.344042 0.298E-02 0.007159 0.631E-04 8048.2921
|
|
123 -229.400872 0.417E-03 0.344047 0.296E-02 0.007158 0.626E-04 8083.2203
|
|
124 -229.400910 0.415E-03 0.344282 0.294E-02 0.007164 0.624E-04 8112.0402
|
|
125 -229.400915 0.412E-03 0.344317 0.292E-02 0.007165 0.619E-04 8151.9084
|
|
126 -229.400904 0.409E-03 0.344295 0.290E-02 0.007162 0.614E-04 8191.6984
|
|
127 -229.400836 0.411E-03 0.343800 0.291E-02 0.007153 0.617E-04 8206.9629
|
|
128 -229.400806 0.409E-03 0.343551 0.290E-02 0.007149 0.613E-04 8239.8446
|
|
129 -229.400763 0.408E-03 0.343267 0.289E-02 0.007142 0.612E-04 8249.1596
|
|
131 -229.400874 0.411E-03 0.344203 0.293E-02 0.007156 0.614E-04 8273.3819
|
|
134 -229.400784 0.406E-03 0.343598 0.289E-02 0.007143 0.609E-04 8315.7231
|
|
135 -229.400758 0.404E-03 0.343431 0.287E-02 0.007138 0.606E-04 8336.3390
|
|
136 -229.400719 0.403E-03 0.343166 0.286E-02 0.007132 0.604E-04 8373.9251
|
|
137 -229.400699 0.400E-03 0.343023 0.285E-02 0.007129 0.601E-04 8401.9705
|
|
138 -229.400758 0.402E-03 0.343437 0.286E-02 0.007138 0.603E-04 8432.1578
|
|
141 -229.400800 0.400E-03 0.343686 0.283E-02 0.007145 0.603E-04 8481.3292
|
|
142 -229.400743 0.402E-03 0.343255 0.284E-02 0.007137 0.604E-04 8497.1668
|
|
143 -229.400761 0.399E-03 0.343417 0.283E-02 0.007139 0.600E-04 8542.3513
|
|
144 -229.400772 0.397E-03 0.343552 0.281E-02 0.007140 0.596E-04 8570.1753
|
|
145 -229.400754 0.394E-03 0.343391 0.280E-02 0.007138 0.592E-04 8575.5848
|
|
146 -229.400764 0.392E-03 0.343459 0.278E-02 0.007139 0.588E-04 8600.0526
|
|
147 -229.400780 0.389E-03 0.343569 0.276E-02 0.007142 0.584E-04 8630.1531
|
|
148 -229.400794 0.387E-03 0.343758 0.275E-02 0.007142 0.580E-04 8644.3599
|
|
149 -229.400763 0.386E-03 0.343513 0.274E-02 0.007138 0.578E-04 8659.0398
|
|
150 -229.400740 0.384E-03 0.343306 0.273E-02 0.007136 0.574E-04 8680.2761
|
|
151 -229.400761 0.383E-03 0.343406 0.272E-02 0.007140 0.573E-04 8700.4052
|
|
152 -229.400770 0.380E-03 0.343535 0.271E-02 0.007140 0.569E-04 8739.6975
|
|
153 -229.400734 0.379E-03 0.343254 0.270E-02 0.007135 0.567E-04 8768.3801
|
|
154 -229.400709 0.378E-03 0.343131 0.269E-02 0.007131 0.566E-04 8808.8717
|
|
155 -229.400706 0.375E-03 0.343088 0.267E-02 0.007131 0.562E-04 8845.2386
|
|
156 -229.400716 0.373E-03 0.343116 0.266E-02 0.007133 0.559E-04 8862.5509
|
|
157 -229.400657 0.376E-03 0.342682 0.267E-02 0.007124 0.562E-04 8901.4773
|
|
158 -229.400638 0.374E-03 0.342675 0.266E-02 0.007120 0.560E-04 8905.1859
|
|
159 -229.400644 0.371E-03 0.342746 0.264E-02 0.007120 0.557E-04 8932.3299
|
|
160 -229.400629 0.369E-03 0.342613 0.262E-02 0.007118 0.553E-04 8955.3457
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|
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|
1325 -229.400720 0.128E-03 0.343237 0.901E-03 0.007130 0.190E-04 17906.1928
|
|
1337 -229.400712 0.127E-03 0.343179 0.897E-03 0.007129 0.190E-04 17945.3698
|
|
1339 -229.400701 0.127E-03 0.343098 0.897E-03 0.007127 0.190E-04 17964.1182
|
|
1343 -229.400707 0.127E-03 0.343133 0.896E-03 0.007128 0.190E-04 17965.1983
|
|
1347 -229.400700 0.127E-03 0.343084 0.896E-03 0.007127 0.189E-04 17979.1598
|
|
1349 -229.400707 0.127E-03 0.343138 0.896E-03 0.007128 0.189E-04 17987.5182
|
|
1353 -229.400701 0.127E-03 0.343090 0.896E-03 0.007127 0.189E-04 17998.0171
|
|
1354 -229.400704 0.127E-03 0.343106 0.896E-03 0.007128 0.189E-04 18000.4186
|
|
1357 -229.400700 0.127E-03 0.343075 0.896E-03 0.007127 0.189E-04 18006.2398
|
|
1360 -229.400698 0.127E-03 0.343055 0.894E-03 0.007127 0.189E-04 18014.0427
|
|
1362 -229.400700 0.127E-03 0.343078 0.893E-03 0.007127 0.189E-04 18028.7416
|
|
1368 -229.400699 0.126E-03 0.343073 0.891E-03 0.007127 0.188E-04 18041.5450
|
|
1369 -229.400690 0.126E-03 0.343009 0.888E-03 0.007126 0.187E-04 18075.6166
|
|
1383 -229.400662 0.125E-03 0.342803 0.883E-03 0.007122 0.186E-04 18115.3230
|
|
1389 -229.400660 0.125E-03 0.342780 0.881E-03 0.007122 0.186E-04 18129.5951
|
|
1393 -229.400659 0.124E-03 0.342763 0.879E-03 0.007122 0.185E-04 18157.2325
|
|
1399 -229.400659 0.124E-03 0.342775 0.877E-03 0.007122 0.185E-04 18159.3673
|
|
1400 -229.400656 0.124E-03 0.342755 0.876E-03 0.007121 0.185E-04 18166.6951
|
|
1402 -229.400657 0.124E-03 0.342773 0.875E-03 0.007121 0.184E-04 18186.3413
|
|
1406 -229.400651 0.124E-03 0.342729 0.874E-03 0.007120 0.184E-04 18189.2249
|
|
1408 -229.400654 0.124E-03 0.342747 0.873E-03 0.007121 0.184E-04 18190.2489
|
|
1412 -229.400651 0.124E-03 0.342730 0.874E-03 0.007120 0.184E-04 18210.0631
|
|
1419 -229.400647 0.123E-03 0.342702 0.871E-03 0.007120 0.183E-04 18253.8942
|
|
1433 -229.400640 0.122E-03 0.342650 0.865E-03 0.007119 0.182E-04 18274.2619
|
|
1437 -229.400636 0.122E-03 0.342630 0.864E-03 0.007118 0.182E-04 18278.6869
|
|
1441 -229.400638 0.122E-03 0.342647 0.861E-03 0.007118 0.182E-04 18289.6859
|
|
1442 -229.400637 0.122E-03 0.342642 0.861E-03 0.007118 0.181E-04 18294.5594
|
|
1448 -229.400633 0.122E-03 0.342627 0.859E-03 0.007117 0.181E-04 18313.4532
|
|
1450 -229.400638 0.122E-03 0.342669 0.858E-03 0.007118 0.181E-04 18321.6919
|
|
1451 -229.400640 0.121E-03 0.342687 0.858E-03 0.007118 0.181E-04 18325.8207
|
|
1455 -229.400647 0.121E-03 0.342734 0.857E-03 0.007119 0.181E-04 18326.9571
|
|
1459 -229.400643 0.121E-03 0.342697 0.855E-03 0.007119 0.180E-04 18352.8285
|
|
1461 -229.400647 0.121E-03 0.342730 0.855E-03 0.007119 0.180E-04 18353.9066
|
|
1463 -229.400648 0.121E-03 0.342730 0.854E-03 0.007119 0.180E-04 18361.0041
|
|
1468 -229.400648 0.120E-03 0.342726 0.851E-03 0.007119 0.179E-04 18368.1633
|
|
1472 -229.400647 0.120E-03 0.342727 0.850E-03 0.007119 0.179E-04 18404.5297
|
|
1481 -229.400628 0.120E-03 0.342592 0.847E-03 0.007117 0.179E-04 18418.2164
|
|
1489 -229.400636 0.120E-03 0.342670 0.845E-03 0.007117 0.178E-04 18436.8798
|
|
1492 -229.400631 0.120E-03 0.342634 0.846E-03 0.007116 0.178E-04 18442.8406
|
|
1496 -229.400636 0.120E-03 0.342682 0.844E-03 0.007117 0.178E-04 18457.5825
|
|
1506 -229.400640 0.120E-03 0.342735 0.845E-03 0.007117 0.178E-04 18478.9910
|
|
1507 -229.400639 0.119E-03 0.342733 0.845E-03 0.007117 0.178E-04 18486.7293
|
|
1509 -229.400638 0.119E-03 0.342723 0.844E-03 0.007117 0.177E-04 18492.9875
|
|
1522 -229.400635 0.118E-03 0.342700 0.838E-03 0.007116 0.176E-04 18514.4147
|
|
1525 -229.400636 0.119E-03 0.342714 0.839E-03 0.007116 0.176E-04 18522.8282
|
|
1527 -229.400631 0.118E-03 0.342689 0.838E-03 0.007115 0.176E-04 18528.5433
|
|
1532 -229.400637 0.118E-03 0.342730 0.837E-03 0.007116 0.176E-04 18566.4656
|
|
1543 -229.400630 0.118E-03 0.342667 0.832E-03 0.007115 0.175E-04 18579.3574
|
|
1548 -229.400623 0.117E-03 0.342626 0.830E-03 0.007114 0.175E-04 18600.7857
|
|
1552 -229.400615 0.117E-03 0.342566 0.829E-03 0.007113 0.174E-04 18606.6785
|
|
1556 -229.400624 0.117E-03 0.342634 0.829E-03 0.007115 0.174E-04 18621.6067
|
|
1567 -229.400631 0.117E-03 0.342716 0.827E-03 0.007115 0.173E-04 18638.6270
|
|
1570 -229.400630 0.117E-03 0.342705 0.827E-03 0.007115 0.173E-04 18652.3133
|
|
1573 -229.400627 0.117E-03 0.342685 0.826E-03 0.007114 0.173E-04 18653.4196
|
|
1577 -229.400627 0.116E-03 0.342702 0.824E-03 0.007114 0.173E-04 18687.3446
|
|
1585 -229.400632 0.116E-03 0.342715 0.822E-03 0.007115 0.172E-04 18690.1187
|
|
1599 -229.400626 0.115E-03 0.342663 0.814E-03 0.007114 0.171E-04 18715.4608
|
|
1602 -229.400631 0.115E-03 0.342696 0.814E-03 0.007115 0.171E-04 18722.3787
|
|
1606 -229.400631 0.115E-03 0.342693 0.812E-03 0.007116 0.171E-04 18731.1934
|
|
1610 -229.400629 0.115E-03 0.342673 0.811E-03 0.007115 0.171E-04 18742.7893
|
|
1616 -229.400638 0.114E-03 0.342729 0.810E-03 0.007117 0.170E-04 18783.8606
|
|
1628 -229.400628 0.114E-03 0.342664 0.805E-03 0.007115 0.169E-04 18802.4319
|
|
1630 -229.400630 0.114E-03 0.342686 0.805E-03 0.007115 0.169E-04 18808.4972
|
|
1632 -229.400629 0.114E-03 0.342677 0.804E-03 0.007115 0.169E-04 18815.1289
|
|
1641 -229.400646 0.113E-03 0.342798 0.802E-03 0.007118 0.169E-04 18846.0432
|
|
1647 -229.400655 0.113E-03 0.342849 0.800E-03 0.007119 0.168E-04 18852.1650
|
|
1657 -229.400654 0.113E-03 0.342848 0.797E-03 0.007119 0.168E-04 18877.8284
|
|
1661 -229.400652 0.113E-03 0.342826 0.796E-03 0.007119 0.167E-04 18885.5862
|
|
1664 -229.400655 0.112E-03 0.342842 0.794E-03 0.007119 0.167E-04 18902.2422
|
|
1670 -229.400661 0.112E-03 0.342881 0.793E-03 0.007120 0.167E-04 18906.4971
|
|
1681 -229.400675 0.112E-03 0.342990 0.791E-03 0.007122 0.167E-04 18927.9961
|
|
1685 -229.400674 0.112E-03 0.342978 0.790E-03 0.007122 0.167E-04 18945.1567
|
|
1691 -229.400666 0.112E-03 0.342922 0.788E-03 0.007121 0.166E-04 18986.5748
|
|
1705 -229.400669 0.111E-03 0.342931 0.785E-03 0.007121 0.165E-04 18998.3455
|
|
1710 -229.400664 0.111E-03 0.342896 0.784E-03 0.007121 0.165E-04 19022.8477
|
|
1720 -229.400660 0.111E-03 0.342854 0.781E-03 0.007120 0.165E-04 19042.1122
|
|
1723 -229.400661 0.110E-03 0.342858 0.781E-03 0.007120 0.164E-04 19049.5489
|
|
1725 -229.400661 0.110E-03 0.342871 0.776E-03 0.007120 0.163E-04 19060.5867
|
|
1727 -229.400663 0.110E-03 0.342877 0.775E-03 0.007121 0.163E-04 19063.8906
|
|
1728 -229.400661 0.110E-03 0.342870 0.775E-03 0.007120 0.163E-04 19069.2923
|
|
1738 -229.400655 0.109E-03 0.342834 0.772E-03 0.007119 0.162E-04 19098.0793
|
|
1746 -229.400656 0.109E-03 0.342844 0.769E-03 0.007119 0.162E-04 19107.8526
|
|
1755 -229.400665 0.109E-03 0.342898 0.768E-03 0.007121 0.162E-04 19127.5714
|
|
1758 -229.400664 0.108E-03 0.342892 0.767E-03 0.007121 0.161E-04 19132.1288
|
|
1760 -229.400667 0.108E-03 0.342913 0.767E-03 0.007121 0.161E-04 19137.4721
|
|
1765 -229.400664 0.108E-03 0.342901 0.764E-03 0.007121 0.161E-04 19147.7337
|
|
1768 -229.400666 0.108E-03 0.342913 0.764E-03 0.007121 0.161E-04 19156.3266
|
|
1769 -229.400660 0.108E-03 0.342872 0.765E-03 0.007120 0.161E-04 19158.2457
|
|
1771 -229.400657 0.108E-03 0.342851 0.765E-03 0.007120 0.161E-04 19180.5012
|
|
1778 -229.400661 0.108E-03 0.342872 0.763E-03 0.007120 0.160E-04 19181.9961
|
|
1787 -229.400671 0.108E-03 0.342933 0.761E-03 0.007122 0.160E-04 19203.2566
|
|
1789 -229.400666 0.108E-03 0.342894 0.761E-03 0.007121 0.160E-04 19211.9026
|
|
1795 -229.400670 0.107E-03 0.342915 0.759E-03 0.007122 0.160E-04 19225.9898
|
|
1796 -229.400667 0.107E-03 0.342897 0.759E-03 0.007121 0.160E-04 19240.8077
|
|
1810 -229.400671 0.107E-03 0.342927 0.755E-03 0.007122 0.159E-04 19284.5641
|
|
1823 -229.400669 0.107E-03 0.342938 0.754E-03 0.007121 0.159E-04 19291.4979
|
|
1824 -229.400668 0.107E-03 0.342934 0.753E-03 0.007121 0.159E-04 19305.7384
|
|
1831 -229.400665 0.106E-03 0.342906 0.751E-03 0.007121 0.158E-04 19308.8099
|
|
1836 -229.400673 0.106E-03 0.342960 0.750E-03 0.007122 0.158E-04 19318.1668
|
|
1842 -229.400666 0.106E-03 0.342925 0.749E-03 0.007121 0.158E-04 19330.2150
|
|
1845 -229.400665 0.106E-03 0.342915 0.748E-03 0.007120 0.158E-04 19333.4455
|
|
1848 -229.400665 0.106E-03 0.342922 0.748E-03 0.007120 0.157E-04 19342.7858
|
|
1855 -229.400664 0.105E-03 0.342918 0.746E-03 0.007120 0.157E-04 19367.3941
|
|
1860 -229.400652 0.105E-03 0.342838 0.745E-03 0.007118 0.157E-04 19382.0611
|
|
1866 -229.400653 0.105E-03 0.342852 0.743E-03 0.007118 0.156E-04 19397.0663
|
|
1874 -229.400670 0.105E-03 0.342962 0.742E-03 0.007121 0.156E-04 19402.9055
|
|
1887 -229.400680 0.105E-03 0.343021 0.739E-03 0.007123 0.156E-04 19427.0259
|
|
1888 -229.400680 0.104E-03 0.343016 0.739E-03 0.007123 0.155E-04 19430.0578
|
|
1889 -229.400686 0.105E-03 0.343066 0.740E-03 0.007124 0.156E-04 19436.0498
|
|
1895 -229.400683 0.104E-03 0.343043 0.739E-03 0.007123 0.155E-04 19450.7363
|
|
1897 -229.400684 0.104E-03 0.343055 0.738E-03 0.007123 0.155E-04 19464.3502
|
|
1904 -229.400690 0.104E-03 0.343075 0.736E-03 0.007124 0.155E-04 19468.5340
|
|
1909 -229.400701 0.104E-03 0.343147 0.737E-03 0.007126 0.155E-04 19481.2364
|
|
1915 -229.400698 0.104E-03 0.343127 0.735E-03 0.007125 0.155E-04 19491.4230
|
|
1918 -229.400704 0.104E-03 0.343166 0.735E-03 0.007126 0.155E-04 19498.9595
|
|
1922 -229.400706 0.104E-03 0.343187 0.734E-03 0.007127 0.154E-04 19505.5112
|
|
1933 -229.400714 0.104E-03 0.343261 0.733E-03 0.007128 0.154E-04 19530.6795
|
|
1942 -229.400710 0.103E-03 0.343248 0.730E-03 0.007127 0.153E-04 19549.4296
|
|
1949 -229.400710 0.103E-03 0.343237 0.729E-03 0.007127 0.153E-04 19556.5791
|
|
1953 -229.400711 0.103E-03 0.343256 0.728E-03 0.007127 0.153E-04 19566.9130
|
|
1965 -229.400711 0.102E-03 0.343248 0.724E-03 0.007127 0.152E-04 19589.5187
|
|
1966 -229.400711 0.102E-03 0.343253 0.724E-03 0.007127 0.152E-04 19591.1441
|
|
1970 -229.400710 0.102E-03 0.343251 0.723E-03 0.007127 0.152E-04 19598.4538
|
|
1976 -229.400713 0.102E-03 0.343271 0.722E-03 0.007127 0.152E-04 19618.4053
|
|
1985 -229.400717 0.102E-03 0.343306 0.720E-03 0.007128 0.151E-04 19626.0150
|
|
1987 -229.400713 0.102E-03 0.343277 0.719E-03 0.007127 0.151E-04 19636.2192
|
|
1994 -229.400711 0.101E-03 0.343269 0.718E-03 0.007127 0.151E-04 19645.0473
|
|
2002 -229.400700 0.101E-03 0.343183 0.717E-03 0.007125 0.151E-04 19648.8656
|
|
2008 -229.400699 0.101E-03 0.343183 0.716E-03 0.007125 0.151E-04 19660.0668
|
|
2009 -229.400698 0.101E-03 0.343172 0.715E-03 0.007125 0.150E-04 19669.9605
|
|
2023 -229.400679 0.101E-03 0.343052 0.713E-03 0.007122 0.150E-04 19690.9716
|
|
2032 -229.400693 0.100E-03 0.343138 0.710E-03 0.007124 0.149E-04 19711.0819
|
|
2037 -229.400697 0.100E-03 0.343161 0.708E-03 0.007125 0.149E-04 19718.1716
|
|
2045 -229.400699 0.100E-03 0.343175 0.708E-03 0.007125 0.149E-04 19728.0306
|
|
2054 -229.400718 0.101E-03 0.343288 0.710E-03 0.007128 0.150E-04 19750.6490
|
|
2056 -229.400715 0.101E-03 0.343268 0.710E-03 0.007128 0.150E-04 19761.0710
|
|
2067 -229.400720 0.100E-03 0.343298 0.707E-03 0.007129 0.149E-04 19778.4194
|
|
2069 -229.400720 0.100E-03 0.343299 0.707E-03 0.007129 0.149E-04 19793.6182
|
|
2078 -229.400717 0.999E-04 0.343276 0.705E-03 0.007128 0.149E-04 19797.2319
|
|
2083 -229.400723 0.997E-04 0.343311 0.704E-03 0.007129 0.149E-04 19807.5449
|
|
2090 -229.400718 0.995E-04 0.343281 0.702E-03 0.007128 0.148E-04 19826.8724
|
|
2094 -229.400726 0.996E-04 0.343338 0.703E-03 0.007129 0.148E-04 19828.2164
|
|
2107 -229.400735 0.993E-04 0.343394 0.701E-03 0.007131 0.148E-04 19851.6644
|
|
2116 -229.400731 0.991E-04 0.343361 0.700E-03 0.007130 0.148E-04 19872.0207
|
|
2121 -229.400726 0.989E-04 0.343335 0.698E-03 0.007129 0.147E-04 19884.7157
|
|
2125 -229.400725 0.988E-04 0.343329 0.697E-03 0.007129 0.147E-04 19888.1019
|
|
2139 -229.400707 0.984E-04 0.343196 0.695E-03 0.007127 0.147E-04 19923.3551
|
|
2154 -229.400693 0.981E-04 0.343109 0.692E-03 0.007125 0.146E-04 19940.0573
|
|
2160 -229.400699 0.979E-04 0.343145 0.691E-03 0.007125 0.146E-04 19949.5564
|
|
2163 -229.400697 0.978E-04 0.343130 0.690E-03 0.007125 0.146E-04 19953.7557
|
|
2165 -229.400695 0.977E-04 0.343113 0.690E-03 0.007125 0.146E-04 19968.7861
|
|
2172 -229.400698 0.976E-04 0.343144 0.689E-03 0.007125 0.145E-04 19970.9842
|
|
2184 -229.400702 0.975E-04 0.343178 0.688E-03 0.007126 0.145E-04 19990.2725
|
|
2199 -229.400698 0.970E-04 0.343147 0.685E-03 0.007125 0.145E-04 20012.8457
|
|
2200 -229.400700 0.970E-04 0.343154 0.685E-03 0.007125 0.144E-04 20101.2394
|
|
2285 -229.400701 0.947E-04 0.343155 0.670E-03 0.007126 0.141E-04 20107.8437
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
7.126299181307536E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 26.566715 GB ] [ VIRT MEM : 40.642086 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21895.441527 s ] [ CPU TIME: 2682667.344988 s ] <<<<< ..
|
|
|
|
* Number of generators 41942995
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 26.566715 GB ] [ VIRT MEM : 40.642086 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21896.361923 s ] [ CPU TIME: 2682668.265073 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942995
|
|
* pt2_n_tasks_max 638
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9363440273387479
|
|
|
|
Summary at N_det = 41943040
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -229.35217100
|
|
# PT2 -0.04853412 0.00009447
|
|
# rPT2 -0.04819070 0.00009380
|
|
#
|
|
# E+PT2 -229.40070512 0.00009447
|
|
# E+rPT2 -229.40036170 0.00009380
|
|
# ============ =============================
|
|
|
|
N_det = 41943040
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 4.536642857261593E-003
|
|
E = -229.352171002760
|
|
Variance = 0.343192637125909 +/- 6.679029373945220E-004
|
|
PT norm = 8.441741041578767E-002 +/- 8.317356855805567E-005
|
|
PT2 = -4.853411982056194E-002 +/- 9.446846037844038E-005
|
|
rPT2 = -4.819069848539881E-002 +/- 9.380001341960164E-005
|
|
E+PT2 = -229.400705122580 +/- 9.446846037844038E-005
|
|
E+rPT2 = -229.400361701245 +/- 9.380001341960164E-005
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.105606 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21914.511749 s ] [ CPU TIME: 2684660.719227 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 161.108229763207
|
|
Ven = -858.140889960267
|
|
Vee = 238.471639469156
|
|
Vecp = 0.000000000000000E+000
|
|
T = 229.208849725144
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.107948 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21974.698034 s ] [ CPU TIME: 2692346.609645 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.107952 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21975.014774 s ] [ CPU TIME: 2692357.190349 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.107952 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21975.025942 s ] [ CPU TIME: 2692358.603003 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.107952 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21975.691289 s ] [ CPU TIME: 2692406.382749 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 2042259
|
|
* Number of unique beta determinants 2043040
|
|
|
|
.. >>>>> [ RES MEM : 43.377293 GB ] [ VIRT MEM : 61.096237 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23455.967284 s ] [ CPU TIME: 2837949.647974 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83886080
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 128.2239257432520
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -229.3521710028 0.004537 0.154E-02
|
|
1 -229.3614721563 0.003913 0.186E-03
|
|
2 -229.3616724482 0.003925 0.117E-04
|
|
3 -229.3617036108 0.003944 0.125E-05
|
|
4 -229.3617079192 0.003947 0.270E-06
|
|
5 -229.3617088331 0.003941 0.535E-07
|
|
6 -229.3617090212 0.003937 0.119E-07
|
|
7 -229.3617090633 0.003936 0.277E-08
|
|
8 -229.3617090730 0.003936 0.637E-09
|
|
9 -229.3617090753 0.003936 0.146E-09
|
|
10 -229.3617090758 0.003936 0.376E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 130.959797 GB ] [ VIRT MEM : 173.818668 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37064.771541 s ] [ CPU TIME: 4200734.063399 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 42.834740 GB ] [ VIRT MEM : 60.381149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37072.353970 s ] [ CPU TIME: 4200741.611231 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -229.3617090758268
|
|
* S^2 of state 1 0.3935746564998418E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 42.827213 GB ] [ VIRT MEM : 60.381149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37572.431213 s ] [ CPU TIME: 4204746.051016 s ] <<<<< ..
|
|
|
|
* Number of generators 83885955
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 40.820351 GB ] [ VIRT MEM : 54.707027 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37601.131377 s ] [ CPU TIME: 4205592.296347 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885955
|
|
* pt2_n_tasks_max 638
|
|
* PT2 Energy denominator -229.3617090758268
|
|
|
|
.. >>>>> [ RES MEM : 53.493439 GB ] [ VIRT MEM : 68.175785 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37656.910768 s ] [ CPU TIME: 4211021.460800 s ] <<<<< ..
|
|
|
|
* Number of generators 83885955
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 53.493439 GB ] [ VIRT MEM : 68.175785 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37659.109577 s ] [ CPU TIME: 4211023.659005 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885955
|
|
* pt2_n_tasks_max 638
|
|
* Number of tasks 84621819
|
|
* Number of fragmented tasks 18401
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 41.23304190803319
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -229.401732 0.195E-02 0.293309 0.156E-01 0.005682 0.241E-03 2504.8246
|
|
4 -229.401029 0.152E-02 0.287667 0.121E-01 0.005591 0.190E-03 3126.7933
|
|
5 -229.401060 0.115E-02 0.291884 0.102E-01 0.005536 0.155E-03 3592.3600
|
|
6 -229.401544 0.105E-02 0.295269 0.897E-02 0.005603 0.144E-03 4161.9043
|
|
7 -229.402429 0.128E-02 0.300233 0.912E-02 0.005755 0.199E-03 4570.9294
|
|
8 -229.401843 0.126E-02 0.295603 0.920E-02 0.005679 0.189E-03 5074.2371
|
|
9 -229.401731 0.111E-02 0.296059 0.809E-02 0.005639 0.170E-03 5604.3166
|
|
10 -229.403086 0.171E-02 0.306693 0.131E-01 0.005815 0.236E-03 5637.8139
|
|
11 -229.402657 0.160E-02 0.303355 0.123E-01 0.005758 0.221E-03 5794.7277
|
|
12 -229.402212 0.153E-02 0.299757 0.118E-01 0.005702 0.209E-03 6116.9128
|
|
13 -229.401976 0.142E-02 0.297662 0.110E-01 0.005677 0.194E-03 6250.1865
|
|
14 -229.401802 0.133E-02 0.296597 0.103E-01 0.005649 0.181E-03 6574.6770
|
|
15 -229.401920 0.124E-02 0.297288 0.957E-02 0.005668 0.170E-03 6867.6577
|
|
16 -229.401709 0.118E-02 0.296025 0.903E-02 0.005633 0.162E-03 6875.9399
|
|
17 -229.401894 0.112E-02 0.296798 0.851E-02 0.005669 0.157E-03 6973.0308
|
|
18 -229.401634 0.109E-02 0.294751 0.828E-02 0.005636 0.151E-03 7254.2991
|
|
19 -229.401370 0.106E-02 0.292837 0.806E-02 0.005598 0.148E-03 7641.2559
|
|
20 -229.401598 0.103E-02 0.294290 0.778E-02 0.005634 0.145E-03 8003.4717
|
|
21 -229.401812 0.101E-02 0.295704 0.753E-02 0.005666 0.141E-03 8059.0275
|
|
22 -229.401835 0.958E-03 0.295760 0.717E-02 0.005671 0.135E-03 8205.2094
|
|
23 -229.401456 0.992E-03 0.293062 0.737E-02 0.005617 0.140E-03 8278.3410
|
|
24 -229.401791 0.101E-02 0.295527 0.747E-02 0.005665 0.142E-03 8530.1665
|
|
25 -229.401688 0.970E-03 0.294757 0.720E-02 0.005652 0.137E-03 8590.4011
|
|
26 -229.401395 0.978E-03 0.292495 0.729E-02 0.005613 0.137E-03 8644.4362
|
|
27 -229.401597 0.962E-03 0.293837 0.714E-02 0.005643 0.135E-03 9002.4932
|
|
28 -229.401574 0.927E-03 0.293127 0.691E-02 0.005651 0.131E-03 9324.3114
|
|
29 -229.401750 0.911E-03 0.294100 0.673E-02 0.005681 0.130E-03 9625.5845
|
|
30 -229.401995 0.914E-03 0.296091 0.681E-02 0.005711 0.129E-03 9924.1487
|
|
31 -229.401934 0.887E-03 0.295551 0.661E-02 0.005704 0.125E-03 9969.0286
|
|
32 -229.402051 0.866E-03 0.296591 0.648E-02 0.005716 0.121E-03 10270.6726
|
|
33 -229.402120 0.842E-03 0.296717 0.628E-02 0.005733 0.119E-03 10326.5370
|
|
34 -229.402153 0.818E-03 0.296841 0.610E-02 0.005740 0.115E-03 10746.5688
|
|
35 -229.402274 0.803E-03 0.297671 0.598E-02 0.005758 0.114E-03 10778.2698
|
|
36 -229.402382 0.788E-03 0.298434 0.586E-02 0.005774 0.111E-03 10972.9275
|
|
37 -229.402561 0.787E-03 0.299497 0.579E-02 0.005804 0.112E-03 11031.7495
|
|
39 -229.402654 0.795E-03 0.300205 0.588E-02 0.005816 0.113E-03 11252.5695
|
|
40 -229.402680 0.776E-03 0.300380 0.574E-02 0.005819 0.110E-03 11297.9363
|
|
41 -229.402641 0.758E-03 0.299916 0.561E-02 0.005817 0.107E-03 11575.8509
|
|
42 -229.402569 0.743E-03 0.299346 0.551E-02 0.005807 0.105E-03 11797.4640
|
|
43 -229.402336 0.762E-03 0.297562 0.567E-02 0.005776 0.108E-03 12063.2912
|
|
44 -229.402399 0.747E-03 0.297873 0.555E-02 0.005786 0.106E-03 12100.9968
|
|
45 -229.402516 0.740E-03 0.299058 0.555E-02 0.005797 0.104E-03 12228.3721
|
|
46 -229.402409 0.731E-03 0.298257 0.549E-02 0.005783 0.103E-03 12264.7019
|
|
47 -229.402556 0.730E-03 0.299392 0.548E-02 0.005803 0.102E-03 12529.0449
|
|
48 -229.402596 0.716E-03 0.299696 0.537E-02 0.005808 0.100E-03 12590.4346
|
|
49 -229.402517 0.705E-03 0.299060 0.530E-02 0.005797 0.988E-04 12645.1383
|
|
50 -229.402465 0.693E-03 0.298676 0.521E-02 0.005790 0.971E-04 12814.0547
|
|
51 -229.402529 0.683E-03 0.299395 0.516E-02 0.005795 0.953E-04 12927.5501
|
|
52 -229.402517 0.669E-03 0.299215 0.506E-02 0.005795 0.935E-04 13034.8411
|
|
53 -229.402456 0.660E-03 0.298757 0.499E-02 0.005786 0.922E-04 13107.6018
|
|
54 -229.402484 0.648E-03 0.298753 0.489E-02 0.005793 0.908E-04 13193.3642
|
|
55 -229.402566 0.642E-03 0.299198 0.482E-02 0.005808 0.902E-04 13257.2262
|
|
56 -229.402662 0.637E-03 0.299854 0.478E-02 0.005823 0.898E-04 13288.1699
|
|
57 -229.402674 0.626E-03 0.299743 0.469E-02 0.005829 0.885E-04 13339.9680
|
|
58 -229.402625 0.617E-03 0.299495 0.462E-02 0.005820 0.874E-04 13455.5409
|
|
60 -229.402586 0.597E-03 0.299196 0.447E-02 0.005814 0.845E-04 13561.6285
|
|
61 -229.402512 0.592E-03 0.298684 0.442E-02 0.005803 0.839E-04 13613.4530
|
|
62 -229.402475 0.583E-03 0.298697 0.435E-02 0.005793 0.831E-04 13668.0774
|
|
63 -229.402445 0.575E-03 0.298271 0.430E-02 0.005793 0.818E-04 13817.8194
|
|
64 -229.402359 0.572E-03 0.297617 0.428E-02 0.005781 0.814E-04 13823.5902
|
|
65 -229.402247 0.574E-03 0.296777 0.430E-02 0.005766 0.816E-04 13922.6416
|
|
66 -229.402255 0.566E-03 0.296861 0.424E-02 0.005766 0.804E-04 13948.5724
|
|
67 -229.402205 0.559E-03 0.296525 0.419E-02 0.005758 0.796E-04 14022.2006
|
|
68 -229.402252 0.553E-03 0.296820 0.413E-02 0.005765 0.787E-04 14127.2842
|
|
69 -229.402346 0.553E-03 0.297612 0.415E-02 0.005777 0.784E-04 14228.3633
|
|
70 -229.402381 0.546E-03 0.297831 0.410E-02 0.005782 0.775E-04 14264.4525
|
|
71 -229.402302 0.544E-03 0.297387 0.406E-02 0.005769 0.776E-04 14362.3616
|
|
72 -229.402300 0.536E-03 0.297284 0.401E-02 0.005770 0.765E-04 14371.7997
|
|
73 -229.402283 0.529E-03 0.297114 0.396E-02 0.005768 0.754E-04 14420.0623
|
|
74 -229.402291 0.522E-03 0.297172 0.390E-02 0.005769 0.744E-04 14553.6550
|
|
75 -229.402307 0.515E-03 0.297093 0.385E-02 0.005776 0.737E-04 14628.6020
|
|
76 -229.402277 0.510E-03 0.296888 0.381E-02 0.005772 0.729E-04 14732.7571
|
|
77 -229.402227 0.506E-03 0.296579 0.377E-02 0.005763 0.724E-04 14812.8656
|
|
78 -229.402191 0.500E-03 0.296285 0.373E-02 0.005759 0.716E-04 14872.9658
|
|
79 -229.402177 0.494E-03 0.296225 0.368E-02 0.005756 0.708E-04 14894.2228
|
|
80 -229.402236 0.491E-03 0.296637 0.366E-02 0.005765 0.704E-04 14966.3732
|
|
81 -229.402254 0.486E-03 0.296701 0.362E-02 0.005768 0.697E-04 14991.8837
|
|
82 -229.402313 0.483E-03 0.297138 0.360E-02 0.005776 0.692E-04 15063.5031
|
|
84 -229.402335 0.474E-03 0.297443 0.353E-02 0.005776 0.678E-04 15164.1628
|
|
85 -229.402334 0.468E-03 0.297473 0.349E-02 0.005775 0.670E-04 15208.7858
|
|
86 -229.402314 0.463E-03 0.297321 0.345E-02 0.005772 0.663E-04 15288.6046
|
|
87 -229.402339 0.459E-03 0.297421 0.342E-02 0.005778 0.657E-04 15356.5026
|
|
89 -229.402438 0.454E-03 0.298435 0.343E-02 0.005788 0.649E-04 15397.3963
|
|
91 -229.402373 0.449E-03 0.298032 0.340E-02 0.005778 0.642E-04 15528.1107
|
|
92 -229.402331 0.446E-03 0.297718 0.337E-02 0.005772 0.638E-04 15570.2972
|
|
93 -229.402265 0.446E-03 0.297228 0.337E-02 0.005763 0.638E-04 15665.9689
|
|
95 -229.402326 0.452E-03 0.297566 0.340E-02 0.005773 0.647E-04 15681.4635
|
|
96 -229.402357 0.448E-03 0.297844 0.337E-02 0.005777 0.641E-04 15724.1222
|
|
97 -229.402382 0.444E-03 0.298022 0.334E-02 0.005781 0.636E-04 15828.1295
|
|
98 -229.402403 0.440E-03 0.298127 0.331E-02 0.005784 0.631E-04 15867.2453
|
|
100 -229.402497 0.446E-03 0.298546 0.330E-02 0.005803 0.652E-04 15900.6227
|
|
101 -229.402504 0.441E-03 0.298642 0.326E-02 0.005803 0.645E-04 15930.4586
|
|
102 -229.402539 0.438E-03 0.298854 0.324E-02 0.005809 0.642E-04 15948.9032
|
|
103 -229.402546 0.434E-03 0.298934 0.321E-02 0.005809 0.635E-04 16010.4603
|
|
104 -229.402527 0.430E-03 0.298811 0.318E-02 0.005806 0.630E-04 16051.3271
|
|
105 -229.402483 0.429E-03 0.298500 0.316E-02 0.005800 0.627E-04 16164.8602
|
|
106 -229.402453 0.425E-03 0.298260 0.314E-02 0.005796 0.623E-04 16184.2990
|
|
107 -229.402464 0.422E-03 0.298330 0.312E-02 0.005798 0.617E-04 16229.4648
|
|
109 -229.402551 0.418E-03 0.298930 0.309E-02 0.005811 0.613E-04 16277.6069
|
|
110 -229.402523 0.415E-03 0.298774 0.306E-02 0.005806 0.609E-04 16319.4630
|
|
111 -229.402503 0.412E-03 0.298626 0.304E-02 0.005803 0.604E-04 16378.9392
|
|
113 -229.402496 0.405E-03 0.298472 0.299E-02 0.005803 0.594E-04 16469.0278
|
|
114 -229.402489 0.401E-03 0.298406 0.296E-02 0.005802 0.589E-04 16570.8975
|
|
115 -229.402497 0.398E-03 0.298430 0.294E-02 0.005804 0.584E-04 16585.3934
|
|
116 -229.402508 0.395E-03 0.298514 0.291E-02 0.005806 0.579E-04 16609.7261
|
|
117 -229.402489 0.392E-03 0.298347 0.289E-02 0.005803 0.574E-04 16628.9312
|
|
118 -229.402469 0.389E-03 0.298267 0.286E-02 0.005799 0.571E-04 16690.4091
|
|
120 -229.402542 0.386E-03 0.298954 0.286E-02 0.005807 0.564E-04 16709.9623
|
|
121 -229.402518 0.383E-03 0.298733 0.284E-02 0.005805 0.560E-04 16785.5815
|
|
122 -229.402584 0.386E-03 0.299297 0.288E-02 0.005812 0.561E-04 16817.9452
|
|
123 -229.402671 0.392E-03 0.299814 0.290E-02 0.005826 0.574E-04 16933.9605
|
|
124 -229.402670 0.389E-03 0.299761 0.288E-02 0.005827 0.570E-04 16981.9178
|
|
125 -229.402658 0.386E-03 0.299690 0.285E-02 0.005825 0.566E-04 17035.6575
|
|
126 -229.402623 0.385E-03 0.299429 0.284E-02 0.005821 0.563E-04 17114.4077
|
|
127 -229.402590 0.383E-03 0.299231 0.283E-02 0.005815 0.561E-04 17148.4155
|
|
128 -229.402585 0.380E-03 0.299169 0.280E-02 0.005815 0.557E-04 17222.8595
|
|
129 -229.402578 0.377E-03 0.299104 0.278E-02 0.005815 0.553E-04 17281.1267
|
|
131 -229.402629 0.373E-03 0.299444 0.275E-02 0.005822 0.547E-04 17350.5460
|
|
133 -229.402593 0.369E-03 0.299270 0.271E-02 0.005815 0.541E-04 17362.7133
|
|
134 -229.402575 0.366E-03 0.299162 0.270E-02 0.005812 0.538E-04 17368.2158
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1859 -229.402496 0.108E-03 0.298102 0.777E-03 0.005805 0.158E-04 40476.9949
|
|
1861 -229.402493 0.108E-03 0.298076 0.776E-03 0.005804 0.158E-04 40490.9672
|
|
1865 -229.402487 0.108E-03 0.298027 0.776E-03 0.005804 0.158E-04 40526.8680
|
|
1877 -229.402492 0.107E-03 0.298085 0.774E-03 0.005804 0.157E-04 40551.6164
|
|
1888 -229.402492 0.107E-03 0.298074 0.771E-03 0.005804 0.157E-04 40618.8944
|
|
1895 -229.402488 0.107E-03 0.298050 0.770E-03 0.005803 0.156E-04 40625.8396
|
|
1901 -229.402488 0.107E-03 0.298049 0.768E-03 0.005803 0.156E-04 40641.0872
|
|
1906 -229.402487 0.107E-03 0.298019 0.767E-03 0.005804 0.156E-04 40675.2703
|
|
1911 -229.402490 0.106E-03 0.298037 0.766E-03 0.005804 0.156E-04 40686.0321
|
|
1921 -229.402489 0.106E-03 0.298028 0.763E-03 0.005804 0.155E-04 40728.6699
|
|
1922 -229.402496 0.106E-03 0.298081 0.764E-03 0.005805 0.155E-04 40742.4028
|
|
1923 -229.402494 0.106E-03 0.298072 0.764E-03 0.005805 0.155E-04 40754.9083
|
|
1926 -229.402491 0.106E-03 0.298046 0.763E-03 0.005804 0.155E-04 40757.3508
|
|
1928 -229.402493 0.106E-03 0.298064 0.762E-03 0.005804 0.155E-04 40772.1812
|
|
1930 -229.402494 0.106E-03 0.298071 0.761E-03 0.005804 0.155E-04 40778.2782
|
|
1937 -229.402508 0.105E-03 0.298168 0.760E-03 0.005807 0.154E-04 40802.6193
|
|
1942 -229.402508 0.105E-03 0.298168 0.759E-03 0.005806 0.154E-04 40822.6004
|
|
1946 -229.402505 0.105E-03 0.298147 0.758E-03 0.005806 0.154E-04 40863.7099
|
|
1949 -229.402503 0.105E-03 0.298133 0.757E-03 0.005806 0.154E-04 40874.9473
|
|
1957 -229.402516 0.105E-03 0.298235 0.756E-03 0.005808 0.153E-04 40882.6672
|
|
1974 -229.402526 0.105E-03 0.298323 0.755E-03 0.005809 0.153E-04 40949.7336
|
|
1975 -229.402524 0.105E-03 0.298306 0.755E-03 0.005808 0.153E-04 40955.1020
|
|
1980 -229.402525 0.105E-03 0.298309 0.754E-03 0.005809 0.153E-04 40970.7012
|
|
1987 -229.402530 0.104E-03 0.298346 0.754E-03 0.005809 0.153E-04 40988.8711
|
|
1990 -229.402531 0.104E-03 0.298357 0.753E-03 0.005810 0.152E-04 41006.4764
|
|
1993 -229.402532 0.104E-03 0.298360 0.752E-03 0.005810 0.152E-04 41008.6841
|
|
2006 -229.402551 0.104E-03 0.298493 0.750E-03 0.005812 0.152E-04 41057.5336
|
|
2011 -229.402551 0.104E-03 0.298489 0.749E-03 0.005812 0.152E-04 41084.4467
|
|
2016 -229.402551 0.104E-03 0.298482 0.748E-03 0.005813 0.152E-04 41100.5250
|
|
2018 -229.402554 0.104E-03 0.298503 0.747E-03 0.005813 0.151E-04 41105.0676
|
|
2024 -229.402547 0.103E-03 0.298462 0.746E-03 0.005812 0.151E-04 41127.4385
|
|
2028 -229.402552 0.103E-03 0.298492 0.745E-03 0.005813 0.151E-04 41162.3770
|
|
2038 -229.402557 0.103E-03 0.298535 0.743E-03 0.005813 0.151E-04 41204.3166
|
|
2045 -229.402550 0.103E-03 0.298488 0.742E-03 0.005812 0.150E-04 41223.6882
|
|
2058 -229.402545 0.102E-03 0.298464 0.739E-03 0.005812 0.150E-04 41279.8631
|
|
2059 -229.402545 0.102E-03 0.298460 0.739E-03 0.005812 0.150E-04 41284.0810
|
|
2062 -229.402542 0.102E-03 0.298435 0.738E-03 0.005811 0.150E-04 41310.4592
|
|
2068 -229.402536 0.102E-03 0.298395 0.737E-03 0.005810 0.149E-04 41316.5255
|
|
2072 -229.402530 0.102E-03 0.298352 0.736E-03 0.005809 0.149E-04 41342.7156
|
|
2086 -229.402524 0.102E-03 0.298290 0.734E-03 0.005809 0.149E-04 41386.3785
|
|
2090 -229.402521 0.102E-03 0.298275 0.733E-03 0.005808 0.149E-04 41405.7461
|
|
2091 -229.402523 0.102E-03 0.298285 0.733E-03 0.005809 0.149E-04 41413.8367
|
|
2096 -229.402525 0.101E-03 0.298302 0.732E-03 0.005809 0.148E-04 41430.8297
|
|
2102 -229.402520 0.101E-03 0.298272 0.730E-03 0.005808 0.148E-04 41453.6898
|
|
2108 -229.402528 0.101E-03 0.298332 0.730E-03 0.005809 0.148E-04 41473.5811
|
|
2111 -229.402521 0.101E-03 0.298280 0.730E-03 0.005808 0.148E-04 41496.0492
|
|
2119 -229.402528 0.101E-03 0.298320 0.727E-03 0.005809 0.147E-04 41527.9793
|
|
2121 -229.402524 0.101E-03 0.298295 0.727E-03 0.005809 0.147E-04 41534.0463
|
|
2122 -229.402522 0.101E-03 0.298278 0.727E-03 0.005809 0.147E-04 41539.6269
|
|
2124 -229.402525 0.101E-03 0.298300 0.726E-03 0.005809 0.147E-04 41572.5388
|
|
2140 -229.402526 0.100E-03 0.298296 0.723E-03 0.005809 0.146E-04 41604.1566
|
|
2141 -229.402526 0.100E-03 0.298301 0.723E-03 0.005809 0.146E-04 41621.9800
|
|
2150 -229.402538 0.100E-03 0.298371 0.722E-03 0.005811 0.146E-04 41634.0781
|
|
2156 -229.402533 0.100E-03 0.298338 0.721E-03 0.005811 0.146E-04 41663.3465
|
|
2158 -229.402535 0.999E-04 0.298348 0.721E-03 0.005811 0.146E-04 41678.8604
|
|
2171 -229.402540 0.996E-04 0.298386 0.718E-03 0.005811 0.146E-04 41716.7015
|
|
2177 -229.402545 0.996E-04 0.298417 0.718E-03 0.005812 0.146E-04 41729.9641
|
|
2179 -229.402543 0.995E-04 0.298404 0.717E-03 0.005812 0.145E-04 41738.3060
|
|
2183 -229.402544 0.994E-04 0.298399 0.716E-03 0.005812 0.145E-04 41753.8469
|
|
2184 -229.402543 0.994E-04 0.298395 0.716E-03 0.005812 0.145E-04 41755.5645
|
|
2190 -229.402551 0.992E-04 0.298459 0.715E-03 0.005813 0.145E-04 41783.6751
|
|
2195 -229.402549 0.990E-04 0.298451 0.714E-03 0.005813 0.145E-04 41794.1348
|
|
2203 -229.402550 0.987E-04 0.298458 0.712E-03 0.005813 0.144E-04 41830.2810
|
|
2212 -229.402554 0.985E-04 0.298486 0.710E-03 0.005814 0.144E-04 41857.8407
|
|
2214 -229.402555 0.984E-04 0.298496 0.709E-03 0.005814 0.144E-04 41866.7581
|
|
2217 -229.402549 0.984E-04 0.298455 0.709E-03 0.005813 0.144E-04 41870.4694
|
|
2226 -229.402549 0.981E-04 0.298459 0.707E-03 0.005813 0.143E-04 41927.1066
|
|
2234 -229.402555 0.980E-04 0.298492 0.706E-03 0.005814 0.143E-04 41943.0598
|
|
2240 -229.402555 0.979E-04 0.298490 0.705E-03 0.005814 0.143E-04 41972.9375
|
|
2253 -229.402561 0.978E-04 0.298541 0.705E-03 0.005815 0.143E-04 41986.5867
|
|
2257 -229.402561 0.976E-04 0.298537 0.703E-03 0.005815 0.143E-04 42010.8532
|
|
2268 -229.402558 0.974E-04 0.298514 0.701E-03 0.005814 0.142E-04 42064.3180
|
|
2274 -229.402566 0.974E-04 0.298571 0.702E-03 0.005815 0.142E-04 42065.6670
|
|
2278 -229.402561 0.972E-04 0.298527 0.700E-03 0.005815 0.142E-04 42088.2692
|
|
2287 -229.402559 0.970E-04 0.298515 0.698E-03 0.005815 0.142E-04 42127.1461
|
|
2301 -229.402567 0.968E-04 0.298574 0.697E-03 0.005815 0.142E-04 42171.2113
|
|
2308 -229.402557 0.967E-04 0.298510 0.696E-03 0.005814 0.141E-04 42186.5350
|
|
2310 -229.402556 0.966E-04 0.298496 0.696E-03 0.005814 0.141E-04 42195.7995
|
|
2328 -229.402559 0.963E-04 0.298521 0.693E-03 0.005814 0.141E-04 42272.2900
|
|
2335 -229.402554 0.961E-04 0.298485 0.692E-03 0.005814 0.141E-04 42275.6768
|
|
2340 -229.402553 0.960E-04 0.298469 0.691E-03 0.005814 0.140E-04 42313.4997
|
|
2352 -229.402554 0.960E-04 0.298473 0.691E-03 0.005814 0.140E-04 42344.2068
|
|
2366 -229.402547 0.955E-04 0.298422 0.687E-03 0.005813 0.140E-04 42379.9863
|
|
2367 -229.402546 0.955E-04 0.298413 0.687E-03 0.005813 0.140E-04 42384.6812
|
|
2368 -229.402546 0.955E-04 0.298415 0.687E-03 0.005813 0.140E-04 42388.8273
|
|
2374 -229.402549 0.954E-04 0.298433 0.686E-03 0.005813 0.140E-04 42424.4370
|
|
2384 -229.402538 0.951E-04 0.298363 0.685E-03 0.005812 0.139E-04 42449.2215
|
|
2385 -229.402538 0.951E-04 0.298357 0.684E-03 0.005811 0.139E-04 42454.4656
|
|
2396 -229.402538 0.950E-04 0.298358 0.683E-03 0.005811 0.139E-04 42499.2865
|
|
2400 -229.402539 0.948E-04 0.298368 0.682E-03 0.005811 0.139E-04 42510.3867
|
|
2403 -229.402536 0.947E-04 0.298355 0.682E-03 0.005811 0.139E-04 42537.6893
|
|
2425 -229.402522 0.942E-04 0.298241 0.678E-03 0.005809 0.138E-04 42603.6243
|
|
2427 -229.402522 0.942E-04 0.298248 0.678E-03 0.005809 0.138E-04 42617.0040
|
|
2437 -229.402527 0.941E-04 0.298286 0.677E-03 0.005810 0.138E-04 42629.5288
|
|
2440 -229.402529 0.940E-04 0.298299 0.677E-03 0.005810 0.137E-04 42643.1948
|
|
2449 -229.402523 0.939E-04 0.298252 0.676E-03 0.005809 0.137E-04 42674.2809
|
|
2457 -229.402517 0.937E-04 0.298204 0.675E-03 0.005809 0.137E-04 42717.0725
|
|
2460 -229.402521 0.937E-04 0.298236 0.674E-03 0.005809 0.137E-04 42718.5177
|
|
2467 -229.402522 0.934E-04 0.298239 0.673E-03 0.005809 0.137E-04 42760.6294
|
|
2471 -229.402519 0.933E-04 0.298218 0.672E-03 0.005809 0.136E-04 42769.3922
|
|
2481 -229.402520 0.931E-04 0.298225 0.670E-03 0.005809 0.136E-04 42796.8203
|
|
2496 -229.402512 0.926E-04 0.298187 0.667E-03 0.005807 0.135E-04 42832.3565
|
|
2499 -229.402507 0.925E-04 0.298149 0.666E-03 0.005807 0.135E-04 42838.7859
|
|
2500 -229.402507 0.925E-04 0.298147 0.666E-03 0.005807 0.135E-04 42856.0754
|
|
2507 -229.402503 0.923E-04 0.298121 0.665E-03 0.005806 0.135E-04 42862.1534
|
|
2528 -229.402501 0.918E-04 0.298125 0.662E-03 0.005805 0.134E-04 42939.3210
|
|
2533 -229.402497 0.917E-04 0.298103 0.661E-03 0.005805 0.134E-04 42959.1483
|
|
2539 -229.402495 0.916E-04 0.298084 0.660E-03 0.005805 0.134E-04 42961.4519
|
|
2541 -229.402494 0.915E-04 0.298078 0.660E-03 0.005805 0.134E-04 42966.2089
|
|
2552 -229.402499 0.913E-04 0.298117 0.658E-03 0.005805 0.133E-04 43004.6730
|
|
2563 -229.402510 0.911E-04 0.298190 0.657E-03 0.005807 0.133E-04 43048.2758
|
|
2564 -229.402507 0.911E-04 0.298177 0.656E-03 0.005806 0.133E-04 43051.1078
|
|
2565 -229.402511 0.911E-04 0.298197 0.657E-03 0.005807 0.133E-04 43054.0052
|
|
2578 -229.402525 0.911E-04 0.298304 0.656E-03 0.005809 0.133E-04 43090.1327
|
|
2580 -229.402528 0.910E-04 0.298320 0.656E-03 0.005809 0.133E-04 43093.5358
|
|
2591 -229.402531 0.908E-04 0.298347 0.654E-03 0.005810 0.133E-04 43127.4409
|
|
2602 -229.402542 0.907E-04 0.298423 0.653E-03 0.005811 0.132E-04 43166.3708
|
|
2605 -229.402536 0.906E-04 0.298384 0.653E-03 0.005810 0.132E-04 43168.2949
|
|
2611 -229.402529 0.905E-04 0.298329 0.652E-03 0.005809 0.132E-04 43188.6926
|
|
2613 -229.402530 0.904E-04 0.298344 0.652E-03 0.005809 0.132E-04 43189.9476
|
|
2633 -229.402538 0.900E-04 0.298381 0.649E-03 0.005811 0.132E-04 43245.7691
|
|
2637 -229.402537 0.899E-04 0.298377 0.648E-03 0.005811 0.131E-04 43272.2811
|
|
2643 -229.402541 0.899E-04 0.298402 0.648E-03 0.005811 0.131E-04 43320.9059
|
|
2658 -229.402530 0.896E-04 0.298323 0.646E-03 0.005810 0.131E-04 43334.7343
|
|
2671 -229.402524 0.894E-04 0.298284 0.644E-03 0.005809 0.131E-04 43372.8581
|
|
2673 -229.402522 0.894E-04 0.298271 0.644E-03 0.005809 0.131E-04 43385.3182
|
|
2674 -229.402520 0.894E-04 0.298255 0.644E-03 0.005808 0.131E-04 43404.3613
|
|
2675 -229.402522 0.894E-04 0.298271 0.644E-03 0.005809 0.131E-04 43405.6948
|
|
2688 -229.402528 0.892E-04 0.298311 0.642E-03 0.005810 0.130E-04 43413.4522
|
|
2689 -229.402532 0.892E-04 0.298341 0.643E-03 0.005810 0.130E-04 43432.6818
|
|
2701 -229.402528 0.890E-04 0.298322 0.641E-03 0.005809 0.130E-04 43442.1784
|
|
2714 -229.402524 0.887E-04 0.298291 0.639E-03 0.005809 0.129E-04 43498.8674
|
|
2722 -229.402524 0.885E-04 0.298301 0.638E-03 0.005809 0.129E-04 43520.9495
|
|
2758 -229.402539 0.876E-04 0.298378 0.632E-03 0.005811 0.128E-04 43571.8331
|
|
2777 -229.402545 0.873E-04 0.298426 0.629E-03 0.005812 0.128E-04 43613.2783
|
|
2792 -229.402548 0.870E-04 0.298456 0.628E-03 0.005812 0.127E-04 43626.9568
|
|
2816 -229.402546 0.867E-04 0.298433 0.625E-03 0.005812 0.127E-04 43648.7792
|
|
2828 -229.402544 0.865E-04 0.298418 0.624E-03 0.005812 0.126E-04 43656.9499
|
|
2857 -229.402555 0.862E-04 0.298485 0.621E-03 0.005814 0.126E-04 43683.5088
|
|
2860 -229.402557 0.861E-04 0.298497 0.621E-03 0.005814 0.126E-04 43698.1031
|
|
2879 -229.402555 0.858E-04 0.298478 0.618E-03 0.005814 0.125E-04 43711.2691
|
|
2880 -229.402553 0.858E-04 0.298460 0.618E-03 0.005814 0.125E-04 43722.1048
|
|
2881 -229.402552 0.858E-04 0.298457 0.618E-03 0.005814 0.125E-04 43742.8430
|
|
2887 -229.402546 0.858E-04 0.298412 0.618E-03 0.005813 0.125E-04 43745.4024
|
|
2901 -229.402554 0.856E-04 0.298464 0.617E-03 0.005814 0.125E-04 43746.7000
|
|
2910 -229.402552 0.854E-04 0.298448 0.615E-03 0.005814 0.125E-04 43759.4042
|
|
2953 -229.402561 0.849E-04 0.298505 0.611E-03 0.005815 0.124E-04 43821.2391
|
|
2955 -229.402559 0.848E-04 0.298492 0.611E-03 0.005815 0.124E-04 43836.8285
|
|
2965 -229.402556 0.847E-04 0.298475 0.610E-03 0.005814 0.124E-04 43840.4150
|
|
3013 -229.402557 0.842E-04 0.298485 0.606E-03 0.005814 0.123E-04 43899.3326
|
|
3047 -229.402538 0.837E-04 0.298362 0.603E-03 0.005811 0.122E-04 43934.6421
|
|
3049 -229.402538 0.837E-04 0.298367 0.602E-03 0.005811 0.122E-04 43948.7351
|
|
3080 -229.402532 0.831E-04 0.298310 0.598E-03 0.005811 0.121E-04 43995.8950
|
|
3108 -229.402530 0.827E-04 0.298298 0.596E-03 0.005810 0.121E-04 44030.9889
|
|
3127 -229.402525 0.824E-04 0.298271 0.593E-03 0.005809 0.120E-04 44043.8976
|
|
3136 -229.402527 0.822E-04 0.298287 0.592E-03 0.005810 0.120E-04 44054.4081
|
|
3152 -229.402532 0.820E-04 0.298329 0.591E-03 0.005810 0.120E-04 44075.1210
|
|
3217 -229.402507 0.811E-04 0.298135 0.585E-03 0.005807 0.118E-04 44161.5480
|
|
3218 -229.402505 0.811E-04 0.298128 0.585E-03 0.005807 0.118E-04 44337.2755
|
|
3370 -229.402499 0.789E-04 0.298079 0.568E-03 0.005806 0.115E-04 44338.3680
|
|
3477 -229.402493 0.775E-04 0.298002 0.559E-03 0.005805 0.113E-04 44344.9837
|
|
3481 -229.402493 0.775E-04 0.298001 0.559E-03 0.005805 0.113E-04 44354.0406
|
|
3493 -229.402492 0.773E-04 0.297990 0.558E-03 0.005805 0.113E-04 44356.8224
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
5.805558277194952E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 50.057659 GB ] [ VIRT MEM : 67.603882 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 82479.859711 s ] [ CPU TIME: 9864772.791244 s ] <<<<< ..
|
|
|
|
* Number of generators 83885955
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 50.057667 GB ] [ VIRT MEM : 67.603882 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 82482.861006 s ] [ CPU TIME: 9864775.791676 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885955
|
|
* pt2_n_tasks_max 638
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9465713617703617
|
|
|
|
Summary at N_det = 83886080
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -229.36170908
|
|
# PT2 -0.04078486 0.00007717
|
|
# rPT2 -0.04054945 0.00007673
|
|
#
|
|
# E+PT2 -229.40249394 0.00007717
|
|
# E+rPT2 -229.40225852 0.00007673
|
|
# ============ =============================
|
|
|
|
N_det = 83886080
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 3.935746564998418E-003
|
|
E = -229.361709075827
|
|
Variance = 0.298007008948460 +/- 5.568589615975478E-004
|
|
PT norm = 7.619421419763414E-002 +/- 7.387361963938967E-005
|
|
PT2 = -4.078486075440282E-002 +/- 7.717438621827376E-005
|
|
rPT2 = -4.054944856763529E-002 +/- 7.672893193239332E-005
|
|
E+PT2 = -229.402493936581 +/- 7.717438621827376E-005
|
|
E+rPT2 = -229.402258524394 +/- 7.672893193239332E-005
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 161.108229763207
|
|
Ven = -858.143245873517
|
|
Vee = 238.445438269686
|
|
Vecp = 0.000000000000000E+000
|
|
T = 229.227868764797
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0482 -229.41232430
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 3532631
|
|
* Number of unique beta determinants 3533047
|