1156 lines
79 KiB
Plaintext
1156 lines
79 KiB
Plaintext
Date: 05/03/2021 10:29:18
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D2h
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Task server running : tcp://172.28.1.33:41279
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* mo_num 276
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010844 s ] [ CPU TIME: 0.775554 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.020336 s ] [ CPU TIME: 1.333994 s ] <<<<< ..
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* N_int 5
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MO map initialized: 730632651
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.059730 s ] [ CPU TIME: 3.653320 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.083761 s ] [ CPU TIME: 5.130526 s ] <<<<< ..
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AO map initialized : 1318950480
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034477 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.114075 s ] [ CPU TIME: 6.973691 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034534 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.117646 s ] [ CPU TIME: 7.199429 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034565 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.146554 s ] [ CPU TIME: 9.037973 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034683 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.153157 s ] [ CPU TIME: 9.344879 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.157264 s ] [ CPU TIME: 9.620434 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.158372 s ] [ CPU TIME: 9.698268 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036427 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.372494 s ] [ CPU TIME: 21.749359 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036613 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.376244 s ] [ CPU TIME: 22.004929 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036640 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.390194 s ] [ CPU TIME: 22.951678 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036644 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.392625 s ] [ CPU TIME: 23.117269 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 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 0.000000
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 7839.16673469543 MB
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Number of AO integrals : 649659961
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cpu time : 8039.60849600000 s
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wall time : 127.908895969391 s ( x 62.8541778511161 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 6.645981 GB ] [ VIRT MEM : 13.285618 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.241713 s ] [ CPU TIME: 8052.123815 s ] <<<<< ..
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Buffers : 527.9827 MB / core
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22.81250 % in 94.4237120151520 s 10671.7891731262 MB
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36.56250 % in 168.260272026062 s 11177.5631942749 MB
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59.37500 % in 261.578640937805 s 11115.1976623535 MB
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86.87500 % in 342.193333148956 s 10926.3374748230 MB
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Molecular integrals provided:
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Size of MO map 10828.4346427917 MB
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Number of MO integrals: 560270739
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cpu time : 24227.3469990000 s
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wall time : 372.686296939850 s ( x 65.0073458507389 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 21.536396 GB ] [ VIRT MEM : 28.234184 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 500.763505 s ] [ CPU TIME: 32277.295287 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 21.536396 GB ] [ VIRT MEM : 28.234184 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 500.768776 s ] [ CPU TIME: 32277.648109 s ] <<<<< ..
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* Number of determinants 22152680
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* Dimension of the psi arrays 22152680
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Read psi_coef 22152680 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 22.193897 GB ] [ VIRT MEM : 28.895325 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 587.179340 s ] [ CPU TIME: 33347.362786 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 22.193897 GB ] [ VIRT MEM : 28.895325 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 587.179842 s ] [ CPU TIME: 33347.363157 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 25.494057 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 993.897762 s ] [ CPU TIME: 38466.736886 s ] <<<<< ..
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.. >>>>> [ RES MEM : 25.494129 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 993.956102 s ] [ CPU TIME: 38467.968545 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 25.494129 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 993.956742 s ] [ CPU TIME: 38468.012080 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.224052 GB ] [ VIRT MEM : 33.930984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 997.116703 s ] [ CPU TIME: 38573.461900 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 27.198231 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 997.147830 s ] [ CPU TIME: 38575.517337 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 997.148468 s ] [ CPU TIME: 38575.563029 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 997.149966 s ] [ CPU TIME: 38575.667277 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 997.150633 s ] [ CPU TIME: 38575.715118 s ] <<<<< ..
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.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 997.151986 s ] [ CPU TIME: 38575.809723 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 1643622
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* Number of unique alpha determinants 1643622
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 34.490635 GB ] [ VIRT MEM : 42.530506 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1016.717158 s ] [ CPU TIME: 38970.168809 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 34.490635 GB ] [ VIRT MEM : 42.530506 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1016.732224 s ] [ CPU TIME: 38971.206955 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 34.494038 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1016.790878 s ] [ CPU TIME: 38975.293632 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 34.494038 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1016.791558 s ] [ CPU TIME: 38975.340871 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 34.496029 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1016.804248 s ] [ CPU TIME: 38976.233692 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 34.496029 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1016.827532 s ] [ CPU TIME: 38977.882654 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12667.736646 s ] [ CPU TIME: 835661.879947 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12667.791062 s ] [ CPU TIME: 835661.880907 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12667.826478 s ] [ CPU TIME: 835661.882048 s ] <<<<< ..
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.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12667.826680 s ] [ CPU TIME: 835661.882193 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857163661575
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12667.854478 s ] [ CPU TIME: 835661.883026 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 39.705387 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12670.099991 s ] [ CPU TIME: 835697.223077 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 39.705387 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12670.113332 s ] [ CPU TIME: 835697.223610 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 1404063
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.. >>>>> [ RES MEM : 39.705772 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12670.625030 s ] [ CPU TIME: 835733.836480 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 39.705772 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12670.675900 s ] [ CPU TIME: 835737.440154 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 40.365891 GB ] [ VIRT MEM : 52.085777 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12671.245501 s ] [ CPU TIME: 835748.062037 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12671.910614 s ] [ CPU TIME: 835795.778382 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12671.953387 s ] [ CPU TIME: 835798.808661 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12671.967088 s ] [ CPU TIME: 835799.779465 s ] <<<<< ..
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.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12671.967372 s ] [ CPU TIME: 835799.800218 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 2
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* Number of states in diagonalization 4
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* Number of determinants 22152680
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* Number of threads for diagonalization 72
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* Memory(Gb) 36.87972166761756
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===== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== ===========
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1 -154.3092691023 0.001483 0.427E-02 -154.1587910945 0.002188 0.359E-02
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2 -154.3225684663 0.000148 0.521E-03 -154.1720467679 0.000281 0.482E-03
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3 -154.3235742169 0.000030 0.667E-04 -154.1727970546 0.000073 0.550E-04
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4 -154.3237385580 0.000006 0.973E-05 -154.1729177649 0.000019 0.810E-05
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5 -154.3237667923 0.000001 0.167E-05 -154.1729408821 0.000004 0.223E-05
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6 -154.3237717960 0.000000 0.292E-06 -154.1729465054 0.000001 0.594E-06
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7 -154.3237727870 0.000000 0.585E-07 -154.1729483640 0.000000 0.188E-06
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8 -154.3237729982 0.000000 0.141E-07 -154.1729489657 0.000000 0.578E-07
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9 -154.3237730479 0.000000 0.351E-08 -154.1729491499 0.000000 0.202E-07
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10 -154.3237730602 0.000000 0.101E-08 -154.1729492113 0.000000 0.599E-08
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11 -154.3237730636 0.000000 0.281E-09 -154.1729492307 0.000000 0.168E-08
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12 -154.3237730646 0.000000 0.766E-10 -154.1729492364 0.000000 0.493E-09
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13 -154.3237730648 0.000000 0.217E-10 -154.1729492380 0.000000 0.146E-09
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14 -154.3237730649 -0.000000 0.552E-11 -154.1729492385 0.000000 0.393E-10
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====== ================ =========== =========== ================ =========== ===========
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.. >>>>> [ RES MEM : 66.022968 GB ] [ VIRT MEM : 77.694660 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 173660.629727 s ] [ CPU TIME: ************** s ] <<<<< ..
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.. >>>>> [ RES MEM : 40.440277 GB ] [ VIRT MEM : 52.110168 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 173663.093204 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Energy of state 1 -154.3237730649148
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* S^2 of state 1 -0.1235748733453803E-10
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* Energy of state 2 -154.1729492385172
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* S^2 of state 2 0.1113671940842303E-09
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* Saved determinants 22152680
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 38.459435 GB ] [ VIRT MEM : 50.128719 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 174211.789088 s ] [ CPU TIME: ************** s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000 1.000000
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# Total weight 1.000000 1.071104
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 38.459435 GB ] [ VIRT MEM : 50.128719 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 174211.864921 s ] [ CPU TIME: ************** s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 174222.809561 s ] [ CPU TIME: ************** s ] <<<<< ..
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.. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 174222.812743 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of generators 21979337
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.. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 174222.860853 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of selectors 21979337
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* Number of comb teeth 100
|
|
* Number of core MOs 4
|
|
* pt2_n_tasks_max 384
|
|
* PT2 Energy denominator -154.3237730649148
|
|
* PT2 Energy denominator -154.1729492385172
|
|
|
|
.. >>>>> [ RES MEM : 56.422596 GB ] [ VIRT MEM : 63.168301 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 174252.632958 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 21681882
|
|
|
|
.. >>>>> [ RES MEM : 56.422596 GB ] [ VIRT MEM : 63.168301 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 174252.677850 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 21681882
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 22013539
|
|
* Number of fragmented tasks 9929
|
|
* Number of threads for PT2 23
|
|
* Memory (Gb) 112.8176743616909
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
* Number of virtual MOs 0
|
|
* Number of active MOs 272
|
|
Active MOs:
|
|
5 6 7 8 9 10
|
|
11 12 13 14 15 16
|
|
17 18 19 20 21 22
|
|
23 24 25 26 27 28
|
|
29 30 31 32 33 34
|
|
35 36 37 38 39 40
|
|
41 42 43 44 45 46
|
|
47 48 49 50 51 52
|
|
53 54 55 56 57 58
|
|
59 60 61 62 63 64
|
|
65 66 67 68 69 70
|
|
71 72 73 74 75 76
|
|
77 78 79 80 81 82
|
|
83 84 85 86 87 88
|
|
89 90 91 92 93 94
|
|
95 96 97 98 99 100
|
|
101 102 103 104 105 106
|
|
107 108 109 110 111 112
|
|
113 114 115 116 117 118
|
|
119 120 121 122 123 124
|
|
125 126 127 128 129 130
|
|
131 132 133 134 135 136
|
|
137 138 139 140 141 142
|
|
143 144 145 146 147 148
|
|
149 150 151 152 153 154
|
|
155 156 157 158 159 160
|
|
161 162 163 164 165 166
|
|
167 168 169 170 171 172
|
|
173 174 175 176 177 178
|
|
179 180 181 182 183 184
|
|
185 186 187 188 189 190
|
|
191 192 193 194 195 196
|
|
197 198 199 200 201 202
|
|
203 204 205 206 207 208
|
|
209 210 211 212 213 214
|
|
215 216 217 218 219 220
|
|
221 222 223 224 225 226
|
|
227 228 229 230 231 232
|
|
233 234 235 236 237 238
|
|
239 240 241 242 243 244
|
|
245 246 247 248 249 250
|
|
251 252 253 254 255 256
|
|
257 258 259 260 261 262
|
|
263 264 265 266 267 268
|
|
269 270 271 272 273 274
|
|
275 276
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 116.425201 GB ] [ VIRT MEM : 127.218468 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 174331.991603 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
3 -154.3943793196 0.145E-02 0.4784422754 0.0111427018 16985.4161
|
|
4 -154.3939501839 0.108E-02 0.4741618330 0.0111086055 20234.9772
|
|
5 -154.3933238118 0.103E-02 0.4687346326 0.0110403942 21237.1668
|
|
6 -154.3928116616 0.998E-03 0.4657062302 0.0109468484 23789.5678
|
|
7 -154.3930197419 0.863E-03 0.4669796830 0.0109745640 26781.1772
|
|
8 -154.3925552788 0.891E-03 0.4642045292 0.0108985470 28090.3910
|
|
9 -154.3932126746 0.999E-03 0.4681708223 0.0110081939 30615.2664
|
|
11 -154.3933239790 0.810E-03 0.4689531212 0.0110269373 30710.0682
|
|
12 -154.3935913860 0.778E-03 0.4709274592 0.0110648147 32219.1181
|
|
13 -154.3934106187 0.737E-03 0.4699316245 0.0110326165 33614.2497
|
|
14 -154.3937265502 0.754E-03 0.4716611881 0.0110895535 34897.4456
|
|
15 -154.3934881674 0.742E-03 0.4701478081 0.0110522105 36094.3170
|
|
17 -154.3938475430 0.670E-03 0.4720559675 0.0111172282 36609.4485
|
|
18 -154.3941627314 0.708E-03 0.4737228190 0.0111793793 37349.0612
|
|
19 -154.3941263928 0.668E-03 0.4740114334 0.0111638884 39219.4802
|
|
20 -154.3942349959 0.643E-03 0.4744355678 0.0111888690 41466.3280
|
|
21 -154.3942849996 0.612E-03 0.4746934465 0.0111991850 42322.0976
|
|
23 -154.3943185161 0.566E-03 0.4747423049 0.0112058276 42865.7044
|
|
24 -154.3944763869 0.564E-03 0.4756630468 0.0112319381 44032.9222
|
|
25 -154.3945988144 0.554E-03 0.4765289195 0.0112506966 44712.3805
|
|
27 -154.3945218997 0.526E-03 0.4759518643 0.0112417063 46434.7199
|
|
28 -154.3945445777 0.507E-03 0.4760459240 0.0112452772 47702.8030
|
|
29 -154.3947663452 0.536E-03 0.4772454905 0.0112852824 49051.9893
|
|
30 -154.3948022381 0.519E-03 0.4777878268 0.0112839932 50215.8522
|
|
31 -154.3947237636 0.514E-03 0.4774418367 0.0112671733 51000.9429
|
|
32 -154.3948395580 0.518E-03 0.4779389912 0.0112910638 51848.8336
|
|
33 -154.3949927707 0.525E-03 0.4788789860 0.0113158147 52396.7664
|
|
34 -154.3949736704 0.509E-03 0.4787750726 0.0113122437 54088.0069
|
|
35 -154.3950628300 0.502E-03 0.4793893385 0.0113251191 55115.9871
|
|
36 -154.3950369715 0.488E-03 0.4791599802 0.0113220090 55148.5616
|
|
37 -154.3950494044 0.469E-03 0.4792222558 0.0113240392 55503.0377
|
|
38 -154.3950226239 0.458E-03 0.4791537240 0.0113177663 56102.6525
|
|
39 -154.3950372001 0.453E-03 0.4793316065 0.0113175914 56771.5179
|
|
40 -154.3951476392 0.455E-03 0.4799353682 0.0113369797 57339.3431
|
|
41 -154.3951035848 0.449E-03 0.4794399551 0.0113352820 58094.1509
|
|
42 -154.3950245312 0.446E-03 0.4788314723 0.0113249361 60794.2591
|
|
44 -154.3950984233 0.433E-03 0.4793617851 0.0113353830 61063.6398
|
|
45 -154.3951444005 0.434E-03 0.4794985809 0.0113467558 61125.4652
|
|
46 -154.3951121624 0.426E-03 0.4792730589 0.0113414490 61656.8189
|
|
47 -154.3952478216 0.438E-03 0.4800745212 0.0113648168 62574.2500
|
|
48 -154.3952407410 0.432E-03 0.4801712268 0.0113613587 62945.1508
|
|
49 -154.3953138059 0.429E-03 0.4803697606 0.0113791069 63426.0649
|
|
50 -154.3952937217 0.421E-03 0.4803099036 0.0113735937 64207.7258
|
|
51 -154.3951605160 0.434E-03 0.4794596643 0.0113518025 64974.6420
|
|
52 -154.3950745541 0.427E-03 0.4789821195 0.0113370056 65249.7394
|
|
53 -154.3950396281 0.420E-03 0.4788587098 0.0113290578 65590.3765
|
|
54 -154.3950715163 0.411E-03 0.4790376443 0.0113347960 66007.5232
|
|
55 -154.3950815606 0.403E-03 0.4789004745 0.0113410118 66895.2139
|
|
58 -154.3951800468 0.385E-03 0.4795005328 0.0113575977 67563.3111
|
|
60 -154.3951886081 0.372E-03 0.4795892415 0.0113581770 68224.2497
|
|
61 -154.3952214009 0.367E-03 0.4798368674 0.0113625005 68777.8873
|
|
62 -154.3951735613 0.362E-03 0.4795940842 0.0113532159 69017.1106
|
|
63 -154.3951712403 0.356E-03 0.4795901992 0.0113524399 69630.0927
|
|
64 -154.3952549606 0.360E-03 0.4801575815 0.0113648028 69818.6384
|
|
65 -154.3952429512 0.360E-03 0.4800767086 0.0113628363 70271.3708
|
|
67 -154.3953603487 0.361E-03 0.4807798986 0.0113824161 70603.7178
|
|
68 -154.3954115565 0.355E-03 0.4811127168 0.0113913421 70882.7735
|
|
69 -154.3954403561 0.351E-03 0.4813732969 0.0113951080 71581.5187
|
|
70 -154.3955059349 0.352E-03 0.4818335332 0.0114047888 72061.8936
|
|
71 -154.3954732809 0.348E-03 0.4816081086 0.0113995566 72979.1492
|
|
74 -154.3954058617 0.334E-03 0.4811836488 0.0113882031 73527.8451
|
|
75 -154.3954457027 0.332E-03 0.4813457940 0.0113965065 74042.4800
|
|
76 -154.3954394090 0.328E-03 0.4812860161 0.0113959618 74528.7984
|
|
77 -154.3954674521 0.325E-03 0.4814494068 0.0114007452 75513.4764
|
|
79 -154.3955125038 0.312E-03 0.4817568690 0.0114070567 75577.7203
|
|
80 -154.3955071599 0.308E-03 0.4817169815 0.0114063265 76368.3562
|
|
81 -154.3955494528 0.307E-03 0.4820403940 0.0114119764 76519.4591
|
|
82 -154.3955581911 0.304E-03 0.4820730127 0.0114136530 77466.8256
|
|
83 -154.3955254509 0.302E-03 0.4818461668 0.0114087759 77883.3802
|
|
85 -154.3954249852 0.304E-03 0.4812434447 0.0113915832 78049.9513
|
|
86 -154.3954638905 0.303E-03 0.4814543869 0.0113981805 79443.3231
|
|
87 -154.3954336040 0.299E-03 0.4812472005 0.0113931077 80164.4352
|
|
90 -154.3954550009 0.294E-03 0.4812521235 0.0114002959 80280.8138
|
|
91 -154.3954506209 0.293E-03 0.4811849147 0.0113997652 81063.6199
|
|
92 -154.3953794170 0.298E-03 0.4807548801 0.0113879190 81216.8738
|
|
93 -154.3953693798 0.295E-03 0.4806752313 0.0113864431 81888.6484
|
|
94 -154.3954250784 0.297E-03 0.4810627110 0.0113949700 82100.4440
|
|
95 -154.3954436541 0.295E-03 0.4811231789 0.0113990428 82661.6625
|
|
96 -154.3954698826 0.293E-03 0.4812581478 0.0114036276 82777.4515
|
|
97 -154.3954188252 0.294E-03 0.4808892828 0.0113961281 83315.6656
|
|
98 -154.3954675178 0.294E-03 0.4812268416 0.0114035139 83789.5264
|
|
100 -154.3954356139 0.296E-03 0.4809376166 0.0114001213 84233.8894
|
|
103 -154.3953924472 0.288E-03 0.4806503201 0.0113939849 84990.4196
|
|
104 -154.3953914243 0.285E-03 0.4806384196 0.0113938059 85370.0180
|
|
105 -154.3953977757 0.284E-03 0.4806436433 0.0113955555 86126.7138
|
|
107 -154.3953842756 0.279E-03 0.4805569566 0.0113931955 86354.6711
|
|
109 -154.3954157069 0.283E-03 0.4807620244 0.0113979366 86998.6896
|
|
110 -154.3954130633 0.280E-03 0.4807483058 0.0113977203 87018.5447
|
|
111 -154.3953894411 0.278E-03 0.4806309270 0.0113931624 87790.5191
|
|
112 -154.3953928224 0.284E-03 0.4806878466 0.0113926042 87904.0455
|
|
113 -154.3953772789 0.282E-03 0.4806056629 0.0113898801 88810.5156
|
|
114 -154.3954119468 0.281E-03 0.4808430314 0.0113950253 88879.5097
|
|
115 -154.3954059272 0.279E-03 0.4807551958 0.0113952734 89652.5200
|
|
118 -154.3954442326 0.274E-03 0.4808533568 0.0114047379 89790.3132
|
|
119 -154.3954383733 0.271E-03 0.4808148331 0.0114036364 89863.0960
|
|
120 -154.3954701434 0.271E-03 0.4809499165 0.0114103882 91406.7626
|
|
123 -154.3954543742 0.265E-03 0.4808063452 0.0114089486 91908.0206
|
|
124 -154.3954540570 0.263E-03 0.4807621499 0.0114100329 92918.1312
|
|
125 -154.3954651659 0.261E-03 0.4808571223 0.0114112074 93786.5597
|
|
126 -154.3954460851 0.260E-03 0.4807652889 0.0114073981 93901.6266
|
|
127 -154.3954479796 0.258E-03 0.4807932241 0.0114072283 94197.8412
|
|
128 -154.3954626940 0.256E-03 0.4809079770 0.0114093309 95355.5699
|
|
129 -154.3954302889 0.252E-03 0.4806471366 0.0114054377 95678.9222
|
|
134 -154.3954260618 0.244E-03 0.4806599374 0.0114037139 95957.8935
|
|
135 -154.3954246957 0.242E-03 0.4806075725 0.0114043174 96668.4068
|
|
136 -154.3954163491 0.241E-03 0.4805800526 0.0114022370 97287.5982
|
|
138 -154.3954237625 0.239E-03 0.4806079778 0.0114039068 97745.3721
|
|
139 -154.3954585845 0.240E-03 0.4808454083 0.0114092936 97837.5401
|
|
140 -154.3954781601 0.239E-03 0.4810006470 0.0114117653 97909.7289
|
|
141 -154.3954806004 0.238E-03 0.4810304139 0.0114118901 98229.2012
|
|
142 -154.3954517326 0.238E-03 0.4808708416 0.0114069835 98563.4326
|
|
143 -154.3954419951 0.236E-03 0.4808046803 0.0114058644 99774.7276
|
|
145 -154.3953991919 0.233E-03 0.4804321584 0.0114011186 99866.4678
|
|
147 -154.3953685732 0.231E-03 0.4802482796 0.0113958207 **********
|
|
148 -154.3953588822 0.230E-03 0.4801780498 0.0113946239 **********
|
|
149 -154.3953409249 0.229E-03 0.4800100780 0.0113927519 **********
|
|
150 -154.3953102866 0.229E-03 0.4798443299 0.0113871617 **********
|
|
151 -154.3953052913 0.228E-03 0.4797868919 0.0113869362 **********
|
|
153 -154.3953175816 0.225E-03 0.4798085751 0.0113901363 **********
|
|
154 -154.3953404931 0.225E-03 0.4799287739 0.0113945363 **********
|
|
155 -154.3953003351 0.227E-03 0.4796688734 0.0113881045 **********
|
|
158 -154.3952891228 0.223E-03 0.4796812696 0.0113843154 **********
|
|
159 -154.3952741257 0.222E-03 0.4795967579 0.0113816857 **********
|
|
160 -154.3952619283 0.221E-03 0.4795046857 0.0113800018 **********
|
|
162 -154.3952604647 0.217E-03 0.4794641852 0.0113803811 **********
|
|
163 -154.3952726792 0.216E-03 0.4795125247 0.0113829750 **********
|
|
165 -154.3952772286 0.214E-03 0.4795275020 0.0113840006 **********
|
|
167 -154.3952785682 0.212E-03 0.4795489395 0.0113841278 **********
|
|
168 -154.3952721584 0.211E-03 0.4794734947 0.0113836606 **********
|
|
170 -154.3953039609 0.212E-03 0.4796434664 0.0113894077 **********
|
|
172 -154.3952895351 0.211E-03 0.4795702274 0.0113866822 **********
|
|
173 -154.3952752372 0.210E-03 0.4795052284 0.0113838108 **********
|
|
174 -154.3952702275 0.209E-03 0.4794473607 0.0113836834 **********
|
|
175 -154.3952955155 0.209E-03 0.4795799434 0.0113884214 **********
|
|
176 -154.3952760324 0.209E-03 0.4794572366 0.0113850523 **********
|
|
177 -154.3952607714 0.208E-03 0.4793442423 0.0113827649 **********
|
|
179 -154.3952858749 0.208E-03 0.4794949725 0.0113872301 **********
|
|
180 -154.3952785890 0.206E-03 0.4793907384 0.0113873657 **********
|
|
181 -154.3952697785 0.205E-03 0.4793530602 0.0113856032 **********
|
|
182 -154.3952298625 0.208E-03 0.4790930734 0.0113791389 **********
|
|
186 -154.3951898307 0.205E-03 0.4788430433 0.0113725511 **********
|
|
188 -154.3951880246 0.203E-03 0.4788139823 0.0113724472 **********
|
|
189 -154.3951857690 0.202E-03 0.4788171950 0.0113719245 **********
|
|
190 -154.3952079340 0.202E-03 0.4789273588 0.0113761734 **********
|
|
191 -154.3952080252 0.201E-03 0.4789392953 0.0113761349 **********
|
|
192 -154.3951821483 0.202E-03 0.4787784416 0.0113718718 **********
|
|
193 -154.3951651959 0.201E-03 0.4786840311 0.0113688016 **********
|
|
194 -154.3951408882 0.202E-03 0.4785353551 0.0113647872 **********
|
|
195 -154.3951659934 0.202E-03 0.4787279235 0.0113682461 **********
|
|
197 -154.3951542724 0.201E-03 0.4786052409 0.0113676081 **********
|
|
198 -154.3951753733 0.201E-03 0.4787091097 0.0113716283 **********
|
|
201 -154.3951240181 0.200E-03 0.4783954335 0.0113631513 **********
|
|
204 -154.3951159990 0.198E-03 0.4783951832 0.0113609302 **********
|
|
205 -154.3951156424 0.197E-03 0.4784161039 0.0113604288 **********
|
|
206 -154.3951060885 0.196E-03 0.4783533337 0.0113588252 **********
|
|
210 -154.3951203611 0.194E-03 0.4784964183 0.0113596692 **********
|
|
211 -154.3951185025 0.193E-03 0.4784959644 0.0113590238 **********
|
|
212 -154.3951004963 0.193E-03 0.4783974089 0.0113557896 **********
|
|
213 -154.3950912610 0.192E-03 0.4783337079 0.0113544742 **********
|
|
215 -154.3951074615 0.190E-03 0.4784360728 0.0113570755 **********
|
|
216 -154.3951065009 0.190E-03 0.4784349442 0.0113567693 **********
|
|
218 -154.3951138096 0.188E-03 0.4784530970 0.0113582690 **********
|
|
220 -154.3951532146 0.190E-03 0.4786406908 0.0113659557 **********
|
|
221 -154.3951371445 0.189E-03 0.4785420994 0.0113634020 **********
|
|
222 -154.3951363984 0.189E-03 0.4785676486 0.0113627459 **********
|
|
223 -154.3951450544 0.188E-03 0.4786202360 0.0113641818 **********
|
|
224 -154.3951451953 0.187E-03 0.4786101008 0.0113644289 **********
|
|
226 -154.3951445289 0.185E-03 0.4786092561 0.0113640582 **********
|
|
227 -154.3951283203 0.185E-03 0.4784942832 0.0113617162 **********
|
|
231 -154.3951801447 0.182E-03 0.4788433136 0.0113697688 **********
|
|
234 -154.3952139536 0.181E-03 0.4790749325 0.0113749345 **********
|
|
235 -154.3952259826 0.180E-03 0.4791358164 0.0113771833 **********
|
|
239 -154.3952410529 0.180E-03 0.4792669153 0.0113791627 **********
|
|
241 -154.3952694809 0.179E-03 0.4794711322 0.0113834043 **********
|
|
242 -154.3952633068 0.179E-03 0.4794128932 0.0113827391 **********
|
|
243 -154.3952488342 0.178E-03 0.4793386817 0.0113800089 **********
|
|
244 -154.3952433907 0.178E-03 0.4792767081 0.0113797183 **********
|
|
245 -154.3952553082 0.177E-03 0.4793529212 0.0113816357 **********
|
|
252 -154.3952591591 0.176E-03 0.4793736694 0.0113823766 **********
|
|
253 -154.3952646310 0.175E-03 0.4794266774 0.0113829014 **********
|
|
254 -154.3952606903 0.175E-03 0.4793735361 0.0113828256 **********
|
|
256 -154.3952729178 0.174E-03 0.4794461160 0.0113847891 **********
|
|
257 -154.3952734719 0.173E-03 0.4794280676 0.0113855017 **********
|
|
259 -154.3952675805 0.172E-03 0.4794096009 0.0113841270 **********
|
|
260 -154.3952671692 0.172E-03 0.4794118667 0.0113842141 **********
|
|
263 -154.3952190150 0.170E-03 0.4790651056 0.0113773189 **********
|
|
265 -154.3952107354 0.169E-03 0.4790313085 0.0113755514 **********
|
|
266 -154.3952224754 0.169E-03 0.4791092292 0.0113773847 **********
|
|
268 -154.3952218056 0.168E-03 0.4790991519 0.0113773850 **********
|
|
269 -154.3952082759 0.167E-03 0.4790041300 0.0113752528 **********
|
|
270 -154.3952057164 0.167E-03 0.4789684207 0.0113752451 **********
|
|
271 -154.3952091985 0.166E-03 0.4789889392 0.0113757780 **********
|
|
272 -154.3952083052 0.166E-03 0.4789636743 0.0113759965 **********
|
|
275 -154.3951998256 0.164E-03 0.4788954935 0.0113749647 **********
|
|
277 -154.3952013945 0.163E-03 0.4788840430 0.0113757578 **********
|
|
281 -154.3952258380 0.163E-03 0.4790198420 0.0113802014 **********
|
|
284 -154.3952251218 0.162E-03 0.4789992573 0.0113804692 **********
|
|
286 -154.3952325110 0.161E-03 0.4790588705 0.0113815475 **********
|
|
288 -154.3952231279 0.160E-03 0.4789772868 0.0113805063 **********
|
|
289 -154.3952232339 0.160E-03 0.4789698389 0.0113807901 **********
|
|
290 -154.3952120681 0.159E-03 0.4788973583 0.0113789895 **********
|
|
292 -154.3951971449 0.159E-03 0.4788060551 0.0113764398 **********
|
|
299 -154.3951836259 0.157E-03 0.4786524823 0.0113759147 **********
|
|
302 -154.3952005478 0.156E-03 0.4787932391 0.0113780170 **********
|
|
305 -154.3952067686 0.155E-03 0.4787990857 0.0113796283 **********
|
|
306 -154.3951987894 0.155E-03 0.4787566276 0.0113782669 **********
|
|
307 -154.3951876360 0.155E-03 0.4786926450 0.0113763427 **********
|
|
308 -154.3951809912 0.154E-03 0.4786489941 0.0113752927 **********
|
|
310 -154.3951776970 0.154E-03 0.4786162958 0.0113750473 **********
|
|
311 -154.3951714175 0.154E-03 0.4785807315 0.0113739358 **********
|
|
312 -154.3951682883 0.152E-03 0.4785867584 0.0113726297 **********
|
|
314 -154.3951485298 0.152E-03 0.4784615614 0.0113695337 **********
|
|
316 -154.3951627188 0.153E-03 0.4785602262 0.0113715431 **********
|
|
317 -154.3951713614 0.153E-03 0.4786087056 0.0113730210 **********
|
|
318 -154.3951759379 0.153E-03 0.4786188638 0.0113741723 **********
|
|
324 -154.3951586196 0.150E-03 0.4784945854 0.0113716271 **********
|
|
325 -154.3951714194 0.150E-03 0.4785679551 0.0113738251 **********
|
|
327 -154.3951698389 0.150E-03 0.4785453526 0.0113737197 **********
|
|
328 -154.3951762990 0.149E-03 0.4786080496 0.0113741673 **********
|
|
329 -154.3951756762 0.149E-03 0.4786157354 0.0113738227 **********
|
|
331 -154.3951698955 0.148E-03 0.4785674210 0.0113732834 **********
|
|
342 -154.3951243820 0.143E-03 0.4782633902 0.0113664550 **********
|
|
343 -154.3951209605 0.143E-03 0.4782334632 0.0113660290 **********
|
|
344 -154.3951148835 0.143E-03 0.4782061302 0.0113648279 **********
|
|
346 -154.3951155901 0.142E-03 0.4781929571 0.0113653024 **********
|
|
347 -154.3951015438 0.142E-03 0.4780909510 0.0113632420 **********
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 61.091259 GB ] [ VIRT MEM : 71.709869 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 321062.874714 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 21805517
|
|
|
|
.. >>>>> [ RES MEM : 61.091259 GB ] [ VIRT MEM : 71.709869 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 321062.919935 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 21805517
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 22222591
|
|
* Number of fragmented tasks 13113
|
|
* Number of threads for PT2 22
|
|
* Memory (Gb) 108.4118082023785
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.2420147584 0.123E-02 0.4632671553 0.0110314100 19684.3516
|
|
4 -154.2431361503 0.143E-02 0.4696206091 0.0112363204 23570.4658
|
|
5 -154.2438645641 0.138E-02 0.4745301101 0.0113507908 25270.1297
|
|
6 -154.2438936935 0.112E-02 0.4757802099 0.0113222662 28089.3978
|
|
7 -154.2441681990 0.981E-03 0.4763822062 0.0113881539 30688.2094
|
|
8 -154.2447775437 0.107E-02 0.4801712921 0.0114954049 32832.2913
|
|
9 -154.2448651968 0.934E-03 0.4803132343 0.0115246143 35738.4832
|
|
10 -154.2455424219 0.109E-02 0.4837187767 0.0116576932 36329.7184
|
|
11 -154.2456385745 0.984E-03 0.4838077901 0.0116873438 37803.0839
|
|
12 -154.2451362399 0.103E-02 0.4802672277 0.0116184239 39251.4187
|
|
13 -154.2449602244 0.980E-03 0.4802565311 0.0115640184 40508.7248
|
|
14 -154.2448201843 0.917E-03 0.4792214721 0.0115477011 42552.4708
|
|
15 -154.2450076416 0.882E-03 0.4800834576 0.0115844085 44319.4972
|
|
16 -154.2449967001 0.824E-03 0.4797260377 0.0115919344 44526.7423
|
|
17 -154.2449094547 0.778E-03 0.4789925586 0.0115823296 45787.0617
|
|
18 -154.2448488649 0.735E-03 0.4788306031 0.0115688081 46373.4443
|
|
19 -154.2448020168 0.696E-03 0.4786828336 0.0115572406 48687.2937
|
|
20 -154.2445509200 0.707E-03 0.4769987979 0.0115162341 50718.8723
|
|
21 -154.2446265373 0.677E-03 0.4773363319 0.0115332448 51120.4183
|
|
22 -154.2446032038 0.642E-03 0.4773790283 0.0115255759 52431.4893
|
|
23 -154.2447303673 0.627E-03 0.4781652281 0.0115462979 54652.4727
|
|
24 -154.2447955831 0.595E-03 0.4789266456 0.0115500741 54691.3601
|
|
25 -154.2446809467 0.582E-03 0.4782072349 0.0115323247 55453.9336
|
|
26 -154.2445616015 0.572E-03 0.4779083800 0.0115036730 55888.9423
|
|
27 -154.2445884223 0.552E-03 0.4782148135 0.0115044957 58290.7686
|
|
28 -154.2446536090 0.536E-03 0.4785288226 0.0115180606 61196.6474
|
|
29 -154.2447630835 0.529E-03 0.4789938242 0.0115418560 62361.2430
|
|
30 -154.2448634643 0.521E-03 0.4797071401 0.0115580649 63629.5036
|
|
31 -154.2447912108 0.509E-03 0.4795809058 0.0115394527 64549.8458
|
|
32 -154.2448895600 0.490E-03 0.4802719699 0.0115547415 66089.8126
|
|
33 -154.2448956291 0.475E-03 0.4801475015 0.0115596814 66579.7389
|
|
34 -154.2449550171 0.465E-03 0.4804231339 0.0115716280 68546.0751
|
|
35 -154.2450046048 0.451E-03 0.4808701942 0.0115760881 70770.9206
|
|
37 -154.2450099354 0.428E-03 0.4806241716 0.0115836422 71194.0719
|
|
38 -154.2450352212 0.417E-03 0.4806888029 0.0115902247 71568.8509
|
|
39 -154.2448849129 0.426E-03 0.4798459671 0.0115627633 72757.2059
|
|
40 -154.2449295044 0.417E-03 0.4800754610 0.0115697941 73117.6301
|
|
41 -154.2448597846 0.413E-03 0.4796554726 0.0115575137 74634.6866
|
|
42 -154.2449141312 0.403E-03 0.4799996479 0.0115672668 76296.3327
|
|
43 -154.2450069330 0.404E-03 0.4806337146 0.0115805530 77979.5186
|
|
45 -154.2450791795 0.416E-03 0.4813015173 0.0115872721 78489.6080
|
|
46 -154.2449485726 0.427E-03 0.4806970574 0.0115606510 79982.3412
|
|
47 -154.2448861264 0.424E-03 0.4802671023 0.0115504028 80106.6501
|
|
48 -154.2449936920 0.429E-03 0.4809862299 0.0115673397 81575.5661
|
|
49 -154.2449915182 0.420E-03 0.4810631440 0.0115657273 81845.2724
|
|
50 -154.2450319833 0.413E-03 0.4812317738 0.0115741807 83173.1351
|
|
51 -154.2450105567 0.399E-03 0.4811407782 0.0115694986 83628.3578
|
|
52 -154.2451246886 0.408E-03 0.4817422656 0.0115915623 84503.8471
|
|
54 -154.2451145827 0.410E-03 0.4816808872 0.0115894051 86313.5955
|
|
56 -154.2450128741 0.403E-03 0.4809452783 0.0115751225 87772.1533
|
|
59 -154.2450040638 0.384E-03 0.4809053597 0.0115741082 88307.7465
|
|
61 -154.2450141830 0.377E-03 0.4809371331 0.0115768815 90786.1216
|
|
64 -154.2450910197 0.373E-03 0.4813521372 0.0115908642 91628.7084
|
|
68 -154.2450433693 0.369E-03 0.4812251479 0.0115785948 92486.4769
|
|
69 -154.2450504143 0.364E-03 0.4811960928 0.0115811967 93349.4836
|
|
70 -154.2450359565 0.357E-03 0.4810132805 0.0115805691 95053.7092
|
|
74 -154.2449891052 0.347E-03 0.4805829272 0.0115752211 95823.4005
|
|
75 -154.2450536076 0.353E-03 0.4809730370 0.0115864175 96151.3428
|
|
76 -154.2450805579 0.349E-03 0.4811600370 0.0115903897 96710.6728
|
|
77 -154.2450139896 0.351E-03 0.4806825250 0.0115816133 97523.3170
|
|
78 -154.2450715982 0.351E-03 0.4811287215 0.0115885008 97946.9172
|
|
79 -154.2450448577 0.348E-03 0.4810235352 0.0115831220 98225.9288
|
|
80 -154.2450518472 0.344E-03 0.4810651922 0.0115843408 99465.9139
|
|
81 -154.2450474888 0.339E-03 0.4810901775 0.0115826120 99529.9104
|
|
82 -154.2450940683 0.338E-03 0.4813922108 0.0115902724 **********
|
|
83 -154.2450532821 0.337E-03 0.4810998276 0.0115836969 **********
|
|
84 -154.2451201232 0.339E-03 0.4815738882 0.0115932757 **********
|
|
86 -154.2451257444 0.333E-03 0.4814995244 0.0115961959 **********
|
|
87 -154.2451556389 0.332E-03 0.4817541091 0.0115992598 **********
|
|
88 -154.2451625323 0.329E-03 0.4817834164 0.0116008184 **********
|
|
89 -154.2451653091 0.325E-03 0.4817136460 0.0116032853 **********
|
|
90 -154.2451973098 0.323E-03 0.4819655123 0.0116080022 **********
|
|
91 -154.2452527170 0.324E-03 0.4823296797 0.0116163868 **********
|
|
93 -154.2454227503 0.349E-03 0.4832189624 0.0116483976 **********
|
|
94 -154.2453916064 0.347E-03 0.4831020538 0.0116415630 **********
|
|
95 -154.2454370712 0.346E-03 0.4833316104 0.0116502304 **********
|
|
96 -154.2454166145 0.344E-03 0.4832356442 0.0116461427 **********
|
|
97 -154.2453996930 0.341E-03 0.4831581508 0.0116424291 **********
|
|
98 -154.2454147995 0.338E-03 0.4832899495 0.0116437866 **********
|
|
100 -154.2454362698 0.336E-03 0.4834325901 0.0116465997 **********
|
|
103 -154.2453803820 0.324E-03 0.4830397459 0.0116385615 **********
|
|
104 -154.2454485118 0.328E-03 0.4834327497 0.0116503661 **********
|
|
105 -154.2454873833 0.327E-03 0.4836636111 0.0116568599 **********
|
|
106 -154.2455360184 0.328E-03 0.4839600052 0.0116649592 **********
|
|
107 -154.2455607683 0.326E-03 0.4840492777 0.0116701078 **********
|
|
109 -154.2456461576 0.327E-03 0.4845096385 0.0116856349 **********
|
|
110 -154.2456804364 0.324E-03 0.4847933661 0.0116894243 **********
|
|
111 -154.2457129505 0.322E-03 0.4849314544 0.0116962683 **********
|
|
112 -154.2457198039 0.320E-03 0.4849428792 0.0116980023 **********
|
|
113 -154.2457265552 0.317E-03 0.4850004680 0.0116986033 **********
|
|
114 -154.2457208877 0.314E-03 0.4849500918 0.0116979696 **********
|
|
115 -154.2457441599 0.312E-03 0.4850394447 0.0117028613 **********
|
|
117 -154.2457439192 0.305E-03 0.4850114525 0.0117035564 **********
|
|
120 -154.2457643677 0.300E-03 0.4850786043 0.0117081691 **********
|
|
121 -154.2457875995 0.299E-03 0.4852151463 0.0117126184 **********
|
|
122 -154.2458277886 0.299E-03 0.4855159018 0.0117181777 **********
|
|
123 -154.2458007369 0.298E-03 0.4853964701 0.0117124983 **********
|
|
124 -154.2458582037 0.298E-03 0.4857187864 0.0117229962 **********
|
|
125 -154.2458631866 0.296E-03 0.4857376268 0.0117236916 **********
|
|
126 -154.2459013058 0.296E-03 0.4859641060 0.0117302683 **********
|
|
127 -154.2459696374 0.301E-03 0.4863245089 0.0117428553 **********
|
|
128 -154.2459417995 0.300E-03 0.4861738883 0.0117376769 **********
|
|
129 -154.2459882707 0.302E-03 0.4864713351 0.0117455740 **********
|
|
131 -154.2460339193 0.301E-03 0.4867365152 0.0117534734 **********
|
|
132 -154.2459958766 0.300E-03 0.4864703664 0.0117480399 **********
|
|
134 -154.2460072121 0.297E-03 0.4865220368 0.0117504228 **********
|
|
135 -154.2459818080 0.296E-03 0.4863713395 0.0117461217 **********
|
|
136 -154.2459546898 0.295E-03 0.4861758901 0.0117422130 **********
|
|
137 -154.2459277712 0.294E-03 0.4860435748 0.0117370230 **********
|
|
138 -154.2459175940 0.292E-03 0.4859634047 0.0117361148 **********
|
|
139 -154.2459182976 0.290E-03 0.4859664507 0.0117361404 **********
|
|
141 -154.2459095553 0.285E-03 0.4859128015 0.0117345545 **********
|
|
142 -154.2458946050 0.283E-03 0.4858273407 0.0117319141 **********
|
|
143 -154.2458590093 0.283E-03 0.4855948629 0.0117263173 **********
|
|
144 -154.2459059224 0.285E-03 0.4858487003 0.0117350931 **********
|
|
145 -154.2459160907 0.283E-03 0.4859472411 0.0117358088 **********
|
|
146 -154.2458966112 0.281E-03 0.4858618404 0.0117315294 **********
|
|
147 -154.2458935250 0.279E-03 0.4857962969 0.0117320403 **********
|
|
148 -154.2459054987 0.277E-03 0.4859293920 0.0117327396 **********
|
|
149 -154.2458974453 0.276E-03 0.4858484592 0.0117321756 **********
|
|
150 -154.2458904264 0.274E-03 0.4857983808 0.0117312446 **********
|
|
152 -154.2458596576 0.271E-03 0.4855794627 0.0117269565 **********
|
|
153 -154.2458249376 0.267E-03 0.4853406115 0.0117214733 **********
|
|
154 -154.2458242723 0.266E-03 0.4853125944 0.0117218537 **********
|
|
155 -154.2458723886 0.268E-03 0.4856283988 0.0117292125 **********
|
|
156 -154.2458754468 0.267E-03 0.4856878112 0.0117288267 **********
|
|
157 -154.2458721044 0.265E-03 0.4856810245 0.0117277724 **********
|
|
158 -154.2458935015 0.264E-03 0.4857620128 0.0117327185 **********
|
|
159 -154.2458879313 0.262E-03 0.4857325369 0.0117316421 **********
|
|
160 -154.2458864506 0.262E-03 0.4856928282 0.0117316602 **********
|
|
163 -154.2458807298 0.261E-03 0.4856535320 0.0117307640 **********
|
|
165 -154.2459090994 0.259E-03 0.4857905235 0.0117364793 **********
|
|
167 -154.2458877846 0.257E-03 0.4856090911 0.0117337440 **********
|
|
168 -154.2458294314 0.254E-03 0.4852171558 0.0117244951 **********
|
|
169 -154.2458133747 0.253E-03 0.4851163427 0.0117220351 **********
|
|
170 -154.2458249219 0.252E-03 0.4852157159 0.0117232304 **********
|
|
171 -154.2458037727 0.252E-03 0.4850664889 0.0117198954 **********
|
|
172 -154.2457902083 0.250E-03 0.4850049448 0.0117170690 **********
|
|
173 -154.2458115542 0.250E-03 0.4850952272 0.0117216217 **********
|
|
174 -154.2457990556 0.249E-03 0.4850228441 0.0117193616 **********
|
|
175 -154.2458108276 0.250E-03 0.4851914267 0.0117191899 **********
|
|
176 -154.2457894203 0.249E-03 0.4850367995 0.0117162156 **********
|
|
177 -154.2457932137 0.248E-03 0.4850485758 0.0117171378 **********
|
|
181 -154.2457718322 0.246E-03 0.4849272126 0.0117130877 **********
|
|
182 -154.2457518648 0.245E-03 0.4848191842 0.0117092450 **********
|
|
183 -154.2457680181 0.245E-03 0.4848962955 0.0117123436 **********
|
|
184 -154.2457500746 0.244E-03 0.4847910095 0.0117092111 **********
|
|
185 -154.2457757958 0.243E-03 0.4849243985 0.0117140768 **********
|
|
186 -154.2457608540 0.242E-03 0.4848356423 0.0117115512 **********
|
|
188 -154.2457556558 0.239E-03 0.4848390201 0.0117099127 **********
|
|
190 -154.2457741256 0.239E-03 0.4849220502 0.0117134330 **********
|
|
191 -154.2457681864 0.238E-03 0.4848902724 0.0117126014 **********
|
|
192 -154.2457454892 0.238E-03 0.4847263985 0.0117093719 **********
|
|
193 -154.2457828700 0.239E-03 0.4849310337 0.0117160862 **********
|
|
194 -154.2457794423 0.238E-03 0.4849033221 0.0117157310 **********
|
|
196 -154.2457651640 0.237E-03 0.4848581087 0.0117124680 **********
|
|
202 -154.2458849878 0.238E-03 0.4857543761 0.0117288285 **********
|
|
203 -154.2458883675 0.237E-03 0.4857563384 0.0117299214 **********
|
|
204 -154.2458999948 0.236E-03 0.4858224821 0.0117318879 **********
|
|
205 -154.2459013988 0.235E-03 0.4858368844 0.0117318926 **********
|
|
207 -154.2459079750 0.237E-03 0.4858621570 0.0117332389 **********
|
|
208 -154.2459237425 0.236E-03 0.4859820037 0.0117354002 **********
|
|
209 -154.2459347378 0.235E-03 0.4860534786 0.0117372766 **********
|
|
210 -154.2459553216 0.235E-03 0.4861781804 0.0117406767 **********
|
|
214 -154.2459327555 0.231E-03 0.4860594340 0.0117364719 **********
|
|
215 -154.2459289577 0.230E-03 0.4860492358 0.0117356752 **********
|
|
216 -154.2459243317 0.229E-03 0.4859922321 0.0117354894 **********
|
|
218 -154.2458978638 0.228E-03 0.4858301709 0.0117308657 **********
|
|
220 -154.2458843752 0.227E-03 0.4857479250 0.0117282890 **********
|
|
221 -154.2458960027 0.227E-03 0.4858677245 0.0117290675 **********
|
|
222 -154.2458878781 0.226E-03 0.4858351371 0.0117275102 **********
|
|
223 -154.2458691096 0.226E-03 0.4857286862 0.0117242136 **********
|
|
224 -154.2458600810 0.225E-03 0.4856781510 0.0117226387 **********
|
|
226 -154.2458384274 0.222E-03 0.4855478246 0.0117191465 **********
|
|
227 -154.2458344046 0.221E-03 0.4855385737 0.0117183203 **********
|
|
228 -154.2458319872 0.220E-03 0.4855089070 0.0117181507 **********
|
|
229 -154.2458527775 0.220E-03 0.4856288964 0.0117218894 **********
|
|
230 -154.2458871067 0.222E-03 0.4858429620 0.0117277248 **********
|
|
232 -154.2458377420 0.223E-03 0.4855606833 0.0117189825 **********
|
|
234 -154.2458393077 0.223E-03 0.4855166581 0.0117204279 **********
|
|
235 -154.2458154702 0.223E-03 0.4853660789 0.0117166662 **********
|
|
236 -154.2458099295 0.222E-03 0.4853429534 0.0117155890 **********
|
|
239 -154.2458271601 0.220E-03 0.4854533967 0.0117188338 **********
|
|
241 -154.2458042198 0.219E-03 0.4853206093 0.0117149471 **********
|
|
242 -154.2458220198 0.219E-03 0.4854408169 0.0117176746 **********
|
|
243 -154.2458183691 0.218E-03 0.4854110118 0.0117174366 **********
|
|
244 -154.2458016456 0.218E-03 0.4852949714 0.0117149642 **********
|
|
245 -154.2458247302 0.218E-03 0.4854536805 0.0117184183 **********
|
|
247 -154.2458150714 0.217E-03 0.4853680553 0.0117174602 **********
|
|
250 -154.2458226874 0.214E-03 0.4853917994 0.0117192082 **********
|
|
251 -154.2458091360 0.214E-03 0.4853171796 0.0117168305 **********
|
|
253 -154.2457972926 0.213E-03 0.4852640922 0.0117143943 **********
|
|
254 -154.2458202219 0.212E-03 0.4854231098 0.0117177609 **********
|
|
255 -154.2458246601 0.211E-03 0.4854701222 0.0117181230 **********
|
|
257 -154.2458267928 0.210E-03 0.4855092641 0.0117179665 **********
|
|
258 -154.2458143005 0.209E-03 0.4854392862 0.0117159436 **********
|
|
259 -154.2458209030 0.209E-03 0.4854812304 0.0117170042 **********
|
|
260 -154.2458439546 0.209E-03 0.4856401954 0.0117204584 **********
|
|
261 -154.2458383155 0.208E-03 0.4855924473 0.0117197370 **********
|
|
263 -154.2458440020 0.208E-03 0.4856106136 0.0117210628 **********
|
|
264 -154.2458470776 0.207E-03 0.4856624665 0.0117208039 **********
|
|
265 -154.2458521694 0.207E-03 0.4856932298 0.0117216920 **********
|
|
266 -154.2458465476 0.206E-03 0.4856781500 0.0117202913 **********
|
|
269 -154.2458639631 0.204E-03 0.4857902283 0.0117235585 **********
|
|
270 -154.2458639739 0.204E-03 0.4857611911 0.0117241863 **********
|
|
271 -154.2458892263 0.204E-03 0.4858828707 0.0117291117 **********
|
|
272 -154.2458840432 0.203E-03 0.4858311923 0.0117286211 **********
|
|
275 -154.2458952624 0.201E-03 0.4858821290 0.0117309171 **********
|
|
276 -154.2459067465 0.201E-03 0.4859428278 0.0117331009 **********
|
|
277 -154.2458917886 0.201E-03 0.4858441787 0.0117307132 **********
|
|
278 -154.2459051888 0.200E-03 0.4859153831 0.0117331935 **********
|
|
279 -154.2459096367 0.200E-03 0.4859522163 0.0117337297 **********
|
|
280 -154.2458897471 0.200E-03 0.4858450907 0.0117300247 **********
|
|
281 -154.2458940708 0.199E-03 0.4858739841 0.0117306675 **********
|
|
284 -154.2459265346 0.198E-03 0.4860626900 0.0117363812 **********
|
|
285 -154.2459311341 0.198E-03 0.4860831804 0.0117372467 **********
|
|
286 -154.2459525378 0.198E-03 0.4862182773 0.0117406557 **********
|
|
287 -154.2459496252 0.198E-03 0.4861816902 0.0117407722 **********
|
|
289 -154.2459765126 0.197E-03 0.4862980661 0.0117466888 **********
|
|
292 -154.2459536855 0.195E-03 0.4861816848 0.0117421996 **********
|
|
293 -154.2459528394 0.195E-03 0.4861708470 0.0117420450 **********
|
|
294 -154.2459580824 0.194E-03 0.4861787785 0.0117434222 **********
|
|
297 -154.2459619112 0.193E-03 0.4862195971 0.0117437325 **********
|
|
298 -154.2459665344 0.193E-03 0.4862224083 0.0117450498 **********
|
|
299 -154.2459470641 0.193E-03 0.4860842258 0.0117421054 **********
|
|
301 -154.2459567722 0.192E-03 0.4861596654 0.0117433611 **********
|
|
302 -154.2459608466 0.191E-03 0.4861681274 0.0117444830 **********
|
|
305 -154.2459697819 0.190E-03 0.4862007241 0.0117462586 **********
|
|
306 -154.2459437549 0.188E-03 0.4860497551 0.0117415515 **********
|
|
307 -154.2459400538 0.187E-03 0.4860185106 0.0117410674 **********
|
|
310 -154.2459424858 0.186E-03 0.4860202623 0.0117416878 **********
|
|
312 -154.2459345050 0.185E-03 0.4860034330 0.0117395687 **********
|
|
320 -154.2459546921 0.183E-03 0.4860809924 0.0117435397 **********
|
|
322 -154.2459467297 0.183E-03 0.4860146682 0.0117424415 **********
|
|
324 -154.2459563940 0.182E-03 0.4860816168 0.0117440366 **********
|
|
325 -154.2459580068 0.181E-03 0.4860779338 0.0117445883 **********
|
|
328 -154.2459740741 0.179E-03 0.4862884665 0.0117443031 **********
|
|
329 -154.2459699438 0.179E-03 0.4862605526 0.0117436639 **********
|
|
331 -154.2459592735 0.178E-03 0.4862374335 0.0117409113 **********
|
|
332 -154.2459502465 0.178E-03 0.4861831046 0.0117393731 **********
|
|
335 -154.2459422652 0.177E-03 0.4861101364 0.0117384300 **********
|
|
337 -154.2459273231 0.177E-03 0.4860190024 0.0117359119 **********
|
|
338 -154.2459523695 0.178E-03 0.4861738622 0.0117399992 **********
|
|
340 -154.2459664942 0.177E-03 0.4862908653 0.0117418850 **********
|
|
342 -154.2459869042 0.178E-03 0.4863983805 0.0117457170 **********
|
|
343 -154.2459705619 0.178E-03 0.4862837421 0.0117432258 **********
|
|
344 -154.2459674881 0.177E-03 0.4862660941 0.0117426726 **********
|
|
346 -154.2459420437 0.177E-03 0.4861038978 0.0117384243 **********
|
|
347 -154.2459319252 0.177E-03 0.4860584205 0.0117363810 **********
|
|
348 -154.2459377881 0.177E-03 0.4860836440 0.0117373977 **********
|
|
350 -154.2459121033 0.178E-03 0.4859283062 0.0117330905 **********
|
|
351 -154.2459070160 0.177E-03 0.4859077822 0.0117319962 **********
|
|
352 -154.2459062143 0.177E-03 0.4859104932 0.0117317168 **********
|
|
353 -154.2459013975 0.176E-03 0.4858802951 0.0117308944 **********
|
|
356 -154.2458993571 0.175E-03 0.4858580768 0.0117307764 **********
|
|
357 -154.2458820851 0.176E-03 0.4857609309 0.0117277021 **********
|
|
359 -154.2458929769 0.175E-03 0.4858401931 0.0117294238 **********
|
|
360 -154.2458890777 0.174E-03 0.4857928370 0.0117292449 **********
|
|
362 -154.2458835106 0.174E-03 0.4857704775 0.0117280816 **********
|
|
363 -154.2458855022 0.173E-03 0.4857866743 0.0117281998 **********
|
|
364 -154.2458759631 0.173E-03 0.4857194245 0.0117267621 **********
|
|
367 -154.2458668226 0.172E-03 0.4856624194 0.0117254332 **********
|
|
368 -154.2458682907 0.171E-03 0.4856787487 0.0117255238 **********
|
|
369 -154.2458809498 0.171E-03 0.4857470631 0.0117278867 **********
|
|
370 -154.2458944054 0.171E-03 0.4858210770 0.0117303962 **********
|
|
371 -154.2458612696 0.170E-03 0.4855720874 0.0117256983 **********
|
|
372 -154.2458510368 0.170E-03 0.4855269668 0.0117235910 **********
|
|
373 -154.2458462096 0.169E-03 0.4854953377 0.0117228050 **********
|
|
375 -154.2458405267 0.169E-03 0.4854925728 0.0117211213 **********
|
|
377 -154.2458451437 0.169E-03 0.4855390028 0.0117216753 **********
|
|
378 -154.2458508455 0.168E-03 0.4855610696 0.0117228239 **********
|
|
379 -154.2458456447 0.168E-03 0.4855446254 0.0117216147 **********
|
|
380 -154.2458446170 0.167E-03 0.4855405794 0.0117214192 **********
|
|
381 -154.2458386735 0.167E-03 0.4854949572 0.0117206025 **********
|
|
382 -154.2458368789 0.167E-03 0.4854695707 0.0117205881 **********
|
|
383 -154.2458380889 0.166E-03 0.4854426560 0.0117215692 **********
|
|
384 -154.2458525269 0.166E-03 0.4855172849 0.0117243114 **********
|
|
385 -154.2458487526 0.166E-03 0.4855102838 0.0117234140 **********
|
|
386 -154.2458480415 0.166E-03 0.4855063095 0.0117232505 **********
|
|
387 -154.2458479152 0.165E-03 0.4854969841 0.0117233300 **********
|
|
388 -154.2458432486 0.165E-03 0.4854778491 0.0117223162 **********
|
|
389 -154.2458481709 0.165E-03 0.4854977690 0.0117233622 **********
|
|
390 -154.2458390474 0.164E-03 0.4854307901 0.0117220646 **********
|
|
392 -154.2458334720 0.164E-03 0.4853975985 0.0117212168 **********
|
|
393 -154.2458384321 0.163E-03 0.4854412887 0.0117217380 **********
|
|
398 -154.2458097149 0.161E-03 0.4851677470 0.0117190417 **********
|
|
401 -154.2457960695 0.160E-03 0.4850847940 0.0117168082 **********
|
|
402 -154.2457956719 0.159E-03 0.4850638760 0.0117171226 **********
|
|
403 -154.2457941735 0.159E-03 0.4850602125 0.0117167792 **********
|
|
404 -154.2457915573 0.158E-03 0.4850499934 0.0117162474 **********
|
|
406 -154.2457882585 0.158E-03 0.4850518791 0.0117151696 **********
|
|
407 -154.2457782552 0.158E-03 0.4849793849 0.0117136263 **********
|
|
413 -154.2457395473 0.157E-03 0.4847508275 0.0117069104 **********
|
|
415 -154.2457373899 0.156E-03 0.4847461797 0.0117063590 **********
|
|
416 -154.2457426391 0.156E-03 0.4847685473 0.0117074758 **********
|
|
420 -154.2457189319 0.155E-03 0.4846069057 0.0117034406 **********
|
|
424 -154.2457117980 0.154E-03 0.4845531811 0.0117024180 **********
|
|
425 -154.2457165892 0.153E-03 0.4845928522 0.0117030108 **********
|
|
426 -154.2457164942 0.153E-03 0.4846014410 0.0117027626 **********
|
|
427 -154.2457137602 0.153E-03 0.4845842801 0.0117022778 **********
|
|
428 -154.2457131372 0.152E-03 0.4845771574 0.0117022896 **********
|
|
430 -154.2457040815 0.152E-03 0.4845351818 0.0117004587 **********
|
|
437 -154.2457040769 0.150E-03 0.4845410037 0.0117004103 **********
|
|
440 -154.2456786474 0.150E-03 0.4843951680 0.0116960735 **********
|
|
446 -154.2456648659 0.148E-03 0.4843414502 0.0116932376 **********
|
|
452 -154.2456448386 0.146E-03 0.4842562880 0.0116891473 **********
|
|
454 -154.2456430585 0.145E-03 0.4842388728 0.0116889554 **********
|
|
455 -154.2456360111 0.145E-03 0.4841804174 0.0116880633 **********
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 31328620
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000 1.000000
|
|
# Total weight 1.000000 1.071104
|
|
|
|
.. >>>>> [ RES MEM : 60.262569 GB ] [ VIRT MEM : 66.203587 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 532215.195408 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 21979337
|
|
|
|
.. >>>>> [ RES MEM : 60.262569 GB ] [ VIRT MEM : 66.203587 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 532215.242473 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 21979337
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.9632800 1.038120
|
|
# Total weight 0.9632800 1.111934
|
|
* Correlation ratio 0.8988838515122751
|
|
|
|
Summary at N_det = 22152680
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.32377306 -154.17294924
|
|
# Excit. (au) 0.00000000 0.15082383
|
|
# Excit. (eV) 0.00000000 4.10412696
|
|
# PT2 -0.07131664 0.00014194 -0.07268677 0.00014523
|
|
# rPT2 -0.07051553 0.00014035 -0.07184702 0.00014355
|
|
#
|
|
# E+PT2 -154.39508971 0.00014194 -154.24563601 0.00014523
|
|
# E+rPT2 -154.39428860 0.00014035 -154.24479626 0.00014355
|
|
# Excit. (au) 0.00000000 0.00020074 0.14945370 0.00020307
|
|
# Excit. (eV) 0.00000000 0.00546239 4.06684381 0.00552589
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 22152680
|
|
N_states = 2
|
|
N_sop = 1404063
|
|
|
|
* State 1
|
|
< S^2 > = -1.235748733453803E-011
|
|
E = -154.323773064915
|
|
Variance = 0.478039460744076
|
|
PT norm = 0.106586959408393
|
|
PT2 = -7.131664241310792E-002
|
|
rPT2 = -7.051553098493341E-002
|
|
E+PT2 = -154.395089707328 +/- 1.419440265692869E-004
|
|
E+rPT2 = -154.394288595900 +/- 1.403495462628941E-004
|
|
|
|
* State 2
|
|
< S^2 > = 1.113671940842303E-010
|
|
E = -154.172949238517
|
|
Variance = 0.484180417357284
|
|
PT norm = 0.108111346890060
|
|
PT2 = -7.268677259414215E-002
|
|
rPT2 = -7.184702007370874E-002
|
|
E+PT2 = -154.245636011111 +/- 1.452251556473566E-004
|
|
E+rPT2 = -154.244796258591 +/- 1.435473649554222E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 0.150823826397584 4.10412696306444
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.149453696216550 4.06684380725809
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 0.149492337308800 4.06789528534596
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 60.451042 GB ] [ VIRT MEM : 66.393353 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 532230.803591 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 98.8385716366158
|
|
Ven = -556.187356598781
|
|
Vee = 148.779492578934
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.245519318317
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 98.8385716366158
|
|
Ven = -555.561296689664
|
|
Vee = 148.261983975818
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.287791838713
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 59.465214 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 532386.903067 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 59.465214 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 532386.924593 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 59.465221 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 532386.971241 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
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|
.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 59.465221 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 532387.087700 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of unique beta determinants 3188611
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* Number of unique alpha determinants 3188611
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.. >>>>> [ RES MEM : 80.305717 GB ] [ VIRT MEM : 96.485073 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 584805.509050 s ] [ CPU TIME: ************** s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 2
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* Number of states in diagonalization 4
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* Number of determinants 52105944
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* Number of threads for diagonalization 72
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* Memory(Gb) 83.65436796844006
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===== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== ===========
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1 -154.3136555123 0.004569 0.603E-02 -154.1643162687 0.004559 0.544E-02
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2 -154.3335343509 0.000436 0.671E-03 -154.1816976807 0.000474 0.837E-03
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3 -154.3349506715 0.000080 0.958E-04 -154.1830235138 0.000144 0.103E-03
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4 -154.3351520903 0.000016 0.122E-04 -154.1832393354 0.000049 0.285E-04
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5 -154.3351863777 0.000003 0.230E-05 -154.1832934513 0.000013 0.674E-05
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