5408 lines
300 KiB
Plaintext
5408 lines
300 KiB
Plaintext
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Date: 19/01/2021 09:33:36
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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://172.28.1.62:41279
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* mo_num 80
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.018935 s ] [ CPU TIME: 3.570773 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029070 s ] [ CPU TIME: 4.241842 s ] <<<<< ..
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* N_int 2
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MO map initialized: 5250420
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.031858 s ] [ CPU TIME: 4.427965 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.033345 s ] [ CPU TIME: 4.528771 s ] <<<<< ..
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AO map initialized : 6374235
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.038194 s ] [ CPU TIME: 4.820361 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019688 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041075 s ] [ CPU TIME: 5.008046 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.044478 s ] [ CPU TIME: 5.220137 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047704 s ] [ CPU TIME: 5.417829 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051174 s ] [ CPU TIME: 5.645769 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.052120 s ] [ CPU TIME: 5.709432 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020863 GB ] [ VIRT MEM : 5.059105 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103198 s ] [ CPU TIME: 8.332001 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.059105 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.105781 s ] [ CPU TIME: 8.388455 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.108744 s ] [ CPU TIME: 8.519099 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021553 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.111308 s ] [ CPU TIME: 8.682089 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 : 36.0937938690186 MB
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Number of AO integrals : 3172943
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cpu time : 94.4955270000000 s
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wall time : 1.62070202827454 s ( x 58.3053055721808 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.072498 GB ] [ VIRT MEM : 5.169628 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.691148 s ] [ CPU TIME: 100.992196 s ] <<<<< ..
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Buffers : 17.57608 MB / core
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85.71429 % in 2.92719316482544 s 52.5557823181152 MB
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Molecular integrals provided:
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Size of MO map 52.5007553100586 MB
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Number of MO integrals: 2793882
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cpu time : 233.424646000000 s
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wall time : 3.39149594306946 s ( x 68.8264559115881 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.488022 GB ] [ VIRT MEM : 5.658474 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.066634 s ] [ CPU TIME: 333.798177 s ] <<<<< ..
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* mo_label Canonical
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.488022 GB ] [ VIRT MEM : 5.658474 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.068278 s ] [ CPU TIME: 333.915074 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.489502 GB ] [ VIRT MEM : 5.659973 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.072668 s ] [ CPU TIME: 334.227613 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.489502 GB ] [ VIRT MEM : 5.659973 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.073290 s ] [ CPU TIME: 334.272074 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.492519 GB ] [ VIRT MEM : 5.662960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.080394 s ] [ CPU TIME: 334.780403 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.492756 GB ] [ VIRT MEM : 5.662960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.103587 s ] [ CPU TIME: 336.377910 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 0.492756 GB ] [ VIRT MEM : 5.662960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.104267 s ] [ CPU TIME: 336.425643 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.492989 GB ] [ VIRT MEM : 5.665947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.105218 s ] [ CPU TIME: 336.491629 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 0.513309 GB ] [ VIRT MEM : 5.695301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.108758 s ] [ CPU TIME: 336.715582 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.513309 GB ] [ VIRT MEM : 5.695301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.109370 s ] [ CPU TIME: 336.759050 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.513309 GB ] [ VIRT MEM : 5.695301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.110637 s ] [ CPU TIME: 336.848007 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.513309 GB ] [ VIRT MEM : 5.695301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.111234 s ] [ CPU TIME: 336.890076 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.907757 GB ] [ VIRT MEM : 7.577953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.359594 s ] [ CPU TIME: 354.476735 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.907757 GB ] [ VIRT MEM : 7.577953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.362027 s ] [ CPU TIME: 354.647580 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.910828 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.375382 s ] [ CPU TIME: 355.526700 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.910828 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.376552 s ] [ CPU TIME: 355.608796 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.911247 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.380867 s ] [ CPU TIME: 355.889306 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.911247 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.382496 s ] [ CPU TIME: 356.002317 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 0.911636 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.387510 s ] [ CPU TIME: 356.351966 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.911636 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.388150 s ] [ CPU TIME: 356.397091 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.911636 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.389188 s ] [ CPU TIME: 356.469889 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.911636 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.390064 s ] [ CPU TIME: 356.531380 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.911636 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.390332 s ] [ CPU TIME: 356.550803 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857178004062
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.911636 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.391282 s ] [ CPU TIME: 356.616923 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.918007 GB ] [ VIRT MEM : 7.647160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.400375 s ] [ CPU TIME: 357.258264 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 0.918007 GB ] [ VIRT MEM : 7.647160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.401085 s ] [ CPU TIME: 357.308434 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 1
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.. >>>>> [ RES MEM : 0.918209 GB ] [ VIRT MEM : 7.651646 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.401881 s ] [ CPU TIME: 357.359638 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.918209 GB ] [ VIRT MEM : 7.651646 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.403219 s ] [ CPU TIME: 357.453397 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.918209 GB ] [ VIRT MEM : 7.651646 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.421343 s ] [ CPU TIME: 358.719379 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.918430 GB ] [ VIRT MEM : 7.651646 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.421912 s ] [ CPU TIME: 358.759760 s ] <<<<< ..
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* Energy of state 1 -153.6462257839739
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* S^2 of state 1 0.000000000000000
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--------------------------------------------------------------------------------
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* Number of unique beta determinants 1
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* Number of unique alpha determinants 1
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 0.918652 GB ] [ VIRT MEM : 7.657829 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.425474 s ] [ CPU TIME: 359.010833 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 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 0.918652 GB ] [ VIRT MEM : 7.657829 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.426289 s ] [ CPU TIME: 359.068293 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.918652 GB ] [ VIRT MEM : 7.657829 GB ] <<<<< ..
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|
|
.. >>>>> [ WALL TIME: 5.427616 s ] [ CPU TIME: 359.162095 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.918652 GB ] [ VIRT MEM : 7.657829 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.427967 s ] [ CPU TIME: 359.186991 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.918652 GB ] [ VIRT MEM : 7.657829 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.428245 s ] [ CPU TIME: 359.206966 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* Number of core MOs 4
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6462257839739
|
||
|
|
* PT2 Energy denominator 98.83857178004062
|
||
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of active MOs 76
|
||
|
|
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
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.921612 GB ] [ VIRT MEM : 7.669952 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.455997 s ] [ CPU TIME: 360.520107 s ] <<<<< ..
|
||
|
|
|
||
|
|
n_d = 4
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.921841 GB ] [ VIRT MEM : 7.669952 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.731939 s ] [ CPU TIME: 373.806792 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.922710 GB ] [ VIRT MEM : 7.669952 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.737769 s ] [ CPU TIME: 374.212367 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Saved determinants 8
|
||
|
|
* Number of unique beta determinants 6
|
||
|
|
* Number of unique alpha determinants 6
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.500000 0.5000000
|
||
|
|
# Total weight 1.500000 5.0000001E+19
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.922760 GB ] [ VIRT MEM : 7.669960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.773631 s ] [ CPU TIME: 376.712124 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.250000 2.5000001E+19
|
||
|
|
* Correlation ratio 0.1675330353391384E-10
|
||
|
|
|
||
|
|
Summary at N_det = 8
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.64622578 98.83857178
|
||
|
|
# Excit. (au) 0.00000000 252.48479756
|
||
|
|
# Excit. (eV) 0.00000000 6870.46397241
|
||
|
|
# PT2 -0.62880538 0.00000000 0.00000000 0.00000000
|
||
|
|
# rPT2 -0.46992604 0.00000000 0.00000000 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.27503116 0.00000000 98.83857178 0.00000000
|
||
|
|
# E+rPT2 -154.11615182 0.00000000 98.83857178 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 253.11360294 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 6887.57464495 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 8
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 3
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -153.646225783974
|
||
|
|
Variance = 1.57968143168220
|
||
|
|
PT norm = 0.581458819902689
|
||
|
|
PT2 = -0.628805377433268
|
||
|
|
rPT2 = -0.469926035551915
|
||
|
|
E+PT2 = -154.275031161407 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.116151819526 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = 98.8385717800406
|
||
|
|
Variance = 0.000000000000000E+000
|
||
|
|
PT norm = 0.000000000000000E+000
|
||
|
|
PT2 = 0.000000000000000E+000
|
||
|
|
rPT2 = 0.000000000000000E+000
|
||
|
|
E+PT2 = 98.8385717800406 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = 98.8385717800406 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 252.484797564015 6870.46397241475
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 253.113602941448 6887.57464495028
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 252.954723599566 6883.25131616023
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.922760 GB ] [ VIRT MEM : 7.669960 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.774971 s ] [ CPU TIME: 376.807107 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 = 98.8385717800406
|
||
|
|
Ven = -555.266999803664
|
||
|
|
Vee = 149.258385139518
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.523817100131
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = 0.000000000000000E+000
|
||
|
|
Vee = 0.000000000000000E+000
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 0.000000000000000E+000
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.931141 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.793006 s ] [ CPU TIME: 378.050084 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.931141 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.796320 s ] [ CPU TIME: 378.271037 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.931141 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.799100 s ] [ CPU TIME: 378.456667 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.931377 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.820396 s ] [ CPU TIME: 379.918890 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6618351990761
|
||
|
|
* S^2 of state 1 -0.1123634192828886E-17
|
||
|
|
* Energy of state 2 -153.0500396142641
|
||
|
|
* S^2 of state 2 0.2503995207086649E-17
|
||
|
|
* Saved determinants 8
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 6
|
||
|
|
* Number of unique alpha determinants 6
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.250000 0.5725192
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.931541 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.861410 s ] [ CPU TIME: 382.779595 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.931541 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.861689 s ] [ CPU TIME: 382.800057 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6618351990761
|
||
|
|
* PT2 Energy denominator -153.0500396142641
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.936321 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.868707 s ] [ CPU TIME: 383.296187 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.936321 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.869003 s ] [ CPU TIME: 383.317390 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 8
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6992787718772888E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
7 -154.2626090316 0.00 1.5551962936 0.3085510291 0.1822
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.939045 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.069409 s ] [ CPU TIME: 396.285124 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.939045 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.069812 s ] [ CPU TIME: 396.313102 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 8
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6992787718772888E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
6 -153.8776642925 0.00 1.5961608931 5.2203529861 0.2018
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 11
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.250000 0.5725192
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.939220 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.358037 s ] [ CPU TIME: 415.579179 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.939220 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.369000 s ] [ CPU TIME: 416.345157 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.2862596
|
||
|
|
* Correlation ratio 0.3288108667729674E-01
|
||
|
|
|
||
|
|
Summary at N_det = 8
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.66183520 -153.05003961
|
||
|
|
# Excit. (au) 0.00000000 0.61179558
|
||
|
|
# Excit. (eV) 0.00000000 16.64781232
|
||
|
|
# PT2 -0.60077383 0.00000000 -0.82762468 0.00000000
|
||
|
|
# rPT2 -0.45911380 0.00000000 -0.13305108 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.26260903 0.00000000 -153.87766429 0.00000000
|
||
|
|
# E+rPT2 -154.12094900 0.00000000 -153.18309069 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.38494474 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 10.47488398 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 8
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 3
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -1.123634192828886E-018
|
||
|
|
E = -153.661835199076
|
||
|
|
Variance = 1.55519629355573
|
||
|
|
PT norm = 0.555473697977322
|
||
|
|
PT2 = -0.600773832551110
|
||
|
|
rPT2 = -0.459113797758300
|
||
|
|
E+PT2 = -154.262609031627 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.120948996834 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.503995207086649E-018
|
||
|
|
E = -153.050039614264
|
||
|
|
Variance = 1.59616089314700
|
||
|
|
PT norm = 2.28480917935800
|
||
|
|
PT2 = -0.827624678216727
|
||
|
|
rPT2 = -0.133051079266561
|
||
|
|
E+PT2 = -153.877664292481 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.183090693531 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.611795584811944 16.6478123217188
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.384944739146327 10.4748839818955
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.937858303303699 25.5204342845411
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.195099671516
|
||
|
|
Vee = 149.170733032657
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.523959659743
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -551.800925211805
|
||
|
|
Vee = 146.363151738050
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.549162079450
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4699 -154.32464876
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
0.0000 98.83857178 253.16322054 6888.92480914
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.939358 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.458194 s ] [ CPU TIME: 422.525926 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6764543723236
|
||
|
|
* S^2 of state 1 -0.2365895447917614E-18
|
||
|
|
* Energy of state 2 -153.1582680925388
|
||
|
|
* S^2 of state 2 0.1344143229521783E-17
|
||
|
|
* Saved determinants 18
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 10
|
||
|
|
* Number of unique alpha determinants 10
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4336950
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.939545 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.501760 s ] [ CPU TIME: 425.522907 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.939545 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.502044 s ] [ CPU TIME: 425.543409 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6764543723236
|
||
|
|
* PT2 Energy denominator -153.1582680925388
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.939545 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.506090 s ] [ CPU TIME: 425.829298 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.939545 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.506363 s ] [ CPU TIME: 425.849254 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 18
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7102656587958336E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
17 -154.2481730925 0.00 1.5301516454 0.2728237976 0.2156
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.939991 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.740188 s ] [ CPU TIME: 440.687570 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.939991 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.740611 s ] [ CPU TIME: 440.698744 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 18
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7102656587958336E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
15 -153.7689811089 0.00 1.5592114228 1.3154335356 0.2198
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 25
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4336950
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.940403 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.979321 s ] [ CPU TIME: 455.742534 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.940403 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.979599 s ] [ CPU TIME: 455.763200 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4336950
|
||
|
|
* Correlation ratio 0.6305476985655346E-01
|
||
|
|
|
||
|
|
Summary at N_det = 18
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.67645437 -153.15826809
|
||
|
|
# Excit. (au) 0.00000000 0.51818628
|
||
|
|
# Excit. (eV) 0.00000000 14.10057239
|
||
|
|
# PT2 -0.57171872 0.00000000 -0.61071302 0.00000000
|
||
|
|
# rPT2 -0.44917350 0.00000000 -0.26375752 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.24817309 0.00000000 -153.76898111 0.00000000
|
||
|
|
# E+rPT2 -154.12562787 0.00000000 -153.42202562 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.47919198 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 13.03948313 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 18
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 7
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -2.365895447917614E-019
|
||
|
|
E = -153.676454372324
|
||
|
|
Variance = 1.53015164536178
|
||
|
|
PT norm = 0.522325375211867
|
||
|
|
PT2 = -0.571718720196984
|
||
|
|
rPT2 = -0.449173500117922
|
||
|
|
E+PT2 = -154.248173092521 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.125627872441 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.344143229521783E-018
|
||
|
|
E = -153.158268092539
|
||
|
|
Variance = 1.55921142275299
|
||
|
|
PT norm = 1.14692350906277
|
||
|
|
PT2 = -0.610713016374162
|
||
|
|
rPT2 = -0.263757524011644
|
||
|
|
E+PT2 = -153.768981108913 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.422025616550 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.518186279784800 14.1005723933080
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.479191983607622 13.0394831332822
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.703602255891070 19.1460000627710
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.176942083441
|
||
|
|
Vee = 149.128049162147
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.533866768930
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -553.025634856545
|
||
|
|
Vee = 147.303637324895
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.725157659070
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4591 -154.33705282
|
||
|
|
-0.4699 -154.33059678
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1331 -152.93986972 1.39718311 38.01930372
|
||
|
|
0.0000 57.61931737 211.94991415 5767.45318193
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.940453 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.015539 s ] [ CPU TIME: 458.275806 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6879077851547
|
||
|
|
* S^2 of state 1 -0.5586554901036992E-18
|
||
|
|
* Energy of state 2 -153.2317748850625
|
||
|
|
* S^2 of state 2 -0.1171178668015225E-16
|
||
|
|
* Saved determinants 31
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 14
|
||
|
|
* Number of unique alpha determinants 14
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.7431939
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.940552 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.101634 s ] [ CPU TIME: 464.334703 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.940552 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.101936 s ] [ CPU TIME: 464.356537 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6879077851547
|
||
|
|
* PT2 Energy denominator -153.2317748850625
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.940552 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.106034 s ] [ CPU TIME: 464.646564 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.940552 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.106311 s ] [ CPU TIME: 464.666714 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 31
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7245456315577031E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
30 -154.2375961213 0.00 1.5100780217 0.2494147060 0.2373
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.941078 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.364322 s ] [ CPU TIME: 480.952860 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.941078 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.364672 s ] [ CPU TIME: 480.968770 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 31
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7245456315577031E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
24 -153.8801335118 0.00 1.5406558807 2.0600012309 0.2438
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 43
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.7431939
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.941677 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.627866 s ] [ CPU TIME: 497.383826 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.941677 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.628144 s ] [ CPU TIME: 497.403566 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.7431939
|
||
|
|
* Correlation ratio 0.8654205632098660E-01
|
||
|
|
|
||
|
|
Summary at N_det = 31
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.68790779 -153.23177489
|
||
|
|
# Excit. (au) 0.00000000 0.45613290
|
||
|
|
# Excit. (eV) 0.00000000 12.41201327
|
||
|
|
# PT2 -0.54968834 0.00000000 -0.64835863 0.00000000
|
||
|
|
# rPT2 -0.43995667 0.00000000 -0.21188182 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.23759612 0.00000000 -153.88013351 0.00000000
|
||
|
|
# E+rPT2 -154.12786446 0.00000000 -153.44365670 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.35746261 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 9.72705685 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 31
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 13
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -5.586554901036992E-019
|
||
|
|
E = -153.687907785155
|
||
|
|
Variance = 1.51007802170448
|
||
|
|
PT norm = 0.499414363020440
|
||
|
|
PT2 = -0.549688336099698
|
||
|
|
rPT2 = -0.439956672083231
|
||
|
|
E+PT2 = -154.237596121254 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.127864457238 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -1.171178668015225E-017
|
||
|
|
E = -153.231774885062
|
||
|
|
Variance = 1.54065588074143
|
||
|
|
PT norm = 1.43527043824744
|
||
|
|
PT2 = -0.648358626708455
|
||
|
|
rPT2 = -0.211881818922105
|
||
|
|
E+PT2 = -153.880133511771 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.443656703985 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.456132900092200 12.4120132655590
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.357462609483443 9.72705685109096
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.684207753253332 18.6182485588346
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.200517047147
|
||
|
|
Vee = 149.120947777050
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.553089704901
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -553.125002229523
|
||
|
|
Vee = 147.383279881234
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.671375683187
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4492 -154.23462574
|
||
|
|
-0.4591 -154.28769013
|
||
|
|
-0.4699 -154.30459020
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2638 -153.53200700 0.70261874 19.11923715
|
||
|
|
-0.1331 -152.95418270 1.33350743 36.28659964
|
||
|
|
0.0000 57.46132548 211.76591569 5762.44632694
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.944923 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.672158 s ] [ CPU TIME: 500.386262 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7016178852068
|
||
|
|
* S^2 of state 1 -0.7926376556908464E-18
|
||
|
|
* Energy of state 2 -153.3656698256912
|
||
|
|
* S^2 of state 2 -0.7767715107581813E-17
|
||
|
|
* Saved determinants 70
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 28
|
||
|
|
* Number of unique alpha determinants 28
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4913359
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.944931 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.719580 s ] [ CPU TIME: 503.655132 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 70
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.944931 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.719872 s ] [ CPU TIME: 503.676302 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 70
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7016178852068
|
||
|
|
* PT2 Energy denominator -153.3656698256912
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.944931 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.724606 s ] [ CPU TIME: 504.011132 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 70
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.944931 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.724950 s ] [ CPU TIME: 504.035673 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 70
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 70
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7674004510045051E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
67 -154.2294976357 0.00 1.4859794629 0.2318612276 0.3527
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.946381 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.096170 s ] [ CPU TIME: 529.309122 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 68
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.946381 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.096459 s ] [ CPU TIME: 529.330731 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 68
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 68
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7673905640840531E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
63 -153.7789474199 0.00 1.4928435236 2.6249343184 0.3221
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 98
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4913359
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.946445 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.478027 s ] [ CPU TIME: 555.229024 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 70
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.946445 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.478279 s ] [ CPU TIME: 555.248854 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 70
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4913359
|
||
|
|
* Correlation ratio 0.1144667835599727
|
||
|
|
|
||
|
|
Summary at N_det = 70
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.70161789 -153.36566983
|
||
|
|
# Excit. (au) 0.00000000 0.33594806
|
||
|
|
# Excit. (eV) 0.00000000 9.14161590
|
||
|
|
# PT2 -0.52787975 0.00000000 -0.41327759 0.00000000
|
||
|
|
# rPT2 -0.42852209 0.00000000 -0.11400968 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.22949764 0.00000000 -153.77894742 0.00000000
|
||
|
|
# E+rPT2 -154.13013998 0.00000000 -153.47967950 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.45055022 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 12.26010063 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 70
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 24
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -7.926376556908464E-019
|
||
|
|
E = -153.701617885207
|
||
|
|
Variance = 1.48597946286329
|
||
|
|
PT norm = 0.481519706342726
|
||
|
|
PT2 = -0.527879750534858
|
||
|
|
rPT2 = -0.428522092187982
|
||
|
|
E+PT2 = -154.229497635742 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.130139977395 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -7.767715107581813E-018
|
||
|
|
E = -153.365669825691
|
||
|
|
Variance = 1.49284352355881
|
||
|
|
PT norm = 1.62016490469026
|
||
|
|
PT2 = -0.413277594203738
|
||
|
|
rPT2 = -0.114009677942880
|
||
|
|
E+PT2 = -153.778947419895 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.479679503634 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.335948059515658 9.14161589835832
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.450550215846779 12.2601006302336
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.650460473760774 17.6999379509975
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.234917708085
|
||
|
|
Vee = 149.117271160947
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.577456881890
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -552.959630344083
|
||
|
|
Vee = 147.243120226659
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.512268511693
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4400 -154.21541733
|
||
|
|
-0.4492 -154.22350364
|
||
|
|
-0.4591 -154.25653865
|
||
|
|
-0.4699 -154.27773043
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2119 -153.52164188 0.69377544 18.87859880
|
||
|
|
-0.2638 -153.52369464 0.69980900 19.04278021
|
||
|
|
-0.1331 -153.28043014 0.97610850 26.56127567
|
||
|
|
0.0000 26.54760443 180.82533486 4920.50990963
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.957535 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.601153 s ] [ CPU TIME: 563.996318 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7210157656392
|
||
|
|
* S^2 of state 1 0.1077231446057883E-17
|
||
|
|
* Energy of state 2 -153.3820834400750
|
||
|
|
* S^2 of state 2 -0.7330555343391097E-17
|
||
|
|
* Saved determinants 158
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 66
|
||
|
|
* Number of unique alpha determinants 66
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5563776
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.957939 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.649091 s ] [ CPU TIME: 567.291123 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 158
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.957939 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.649379 s ] [ CPU TIME: 567.312302 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 158
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7210157656392
|
||
|
|
* PT2 Energy denominator -153.3820834400750
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.957939 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.654288 s ] [ CPU TIME: 567.659300 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 158
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.957939 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.654562 s ] [ CPU TIME: 567.679155 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 158
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 158
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8641118779778481E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
153 -154.2192636785 0.00 1.4428854966 0.2122657578 0.6112
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.959026 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.286407 s ] [ CPU TIME: 610.999497 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 154
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.959026 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.286694 s ] [ CPU TIME: 611.021121 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 154
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 154
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8640921041369438E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
147 -153.7859054988 0.00 1.4922746359 1.1030498789 0.5992
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 223
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5563776
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.959171 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.906741 s ] [ CPU TIME: 653.835720 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 158
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.959171 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.907006 s ] [ CPU TIME: 653.855101 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 158
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5563776
|
||
|
|
* Correlation ratio 0.1539536329346501
|
||
|
|
|
||
|
|
Summary at N_det = 158
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.72101577 -153.38208344
|
||
|
|
# Excit. (au) 0.00000000 0.33893233
|
||
|
|
# Excit. (eV) 0.00000000 9.22282195
|
||
|
|
# PT2 -0.49824791 0.00000000 -0.40382206 0.00000000
|
||
|
|
# rPT2 -0.41100552 0.00000000 -0.19201735 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.21926368 0.00000000 -153.78590550 0.00000000
|
||
|
|
# E+rPT2 -154.13202128 0.00000000 -153.57410079 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.43335818 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 11.79228132 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 158
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 55
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.077231446057883E-018
|
||
|
|
E = -153.721015765639
|
||
|
|
Variance = 1.44288549662094
|
||
|
|
PT norm = 0.460723081473883
|
||
|
|
PT2 = -0.498247912866976
|
||
|
|
rPT2 = -0.411005515630534
|
||
|
|
E+PT2 = -154.219263678506 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.132021281270 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -7.330555343391097E-018
|
||
|
|
E = -153.382083440075
|
||
|
|
Variance = 1.49227463585433
|
||
|
|
PT norm = 1.05026181447117
|
||
|
|
PT2 = -0.403822058742011
|
||
|
|
rPT2 = -0.192017347180689
|
||
|
|
E+PT2 = -153.785905498817 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.574100787256 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.338932325564258 9.22282194548996
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.433358179689223 11.7922813152787
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.557920494014098 15.1817958569321
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.415494157082
|
||
|
|
Vee = 149.213914998223
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.641991613179
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -553.249085448204
|
||
|
|
Vee = 147.365623299757
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.662806928332
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4285 -154.17616383
|
||
|
|
-0.4400 -154.18995638
|
||
|
|
-0.4492 -154.20047121
|
||
|
|
-0.4591 -154.22350420
|
||
|
|
-0.4699 -154.24420650
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1140 -153.34168102 0.83448281 22.70744266
|
||
|
|
-0.2119 -153.48572120 0.70423518 19.16322283
|
||
|
|
-0.2638 -153.56178047 0.63869073 17.37966692
|
||
|
|
-0.1331 -153.29657985 0.92692434 25.22290596
|
||
|
|
0.0000 26.34486879 180.58907530 4914.08095695
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.044941 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.042700 s ] [ CPU TIME: 663.462760 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7475267583940
|
||
|
|
* S^2 of state 1 -0.1318857852880749E-18
|
||
|
|
* Energy of state 2 -153.3858857431650
|
||
|
|
* S^2 of state 2 0.1872942741582372E-17
|
||
|
|
* Saved determinants 383
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 153
|
||
|
|
* Number of unique alpha determinants 153
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5727827
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.045086 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.398880 s ] [ CPU TIME: 680.805788 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 383
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.045086 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.399169 s ] [ CPU TIME: 680.827465 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 383
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7475267583940
|
||
|
|
* PT2 Energy denominator -153.3858857431650
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.045086 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.403669 s ] [ CPU TIME: 681.141056 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 383
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.045086 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.403965 s ] [ CPU TIME: 681.161979 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 383
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 383
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1111361537128687E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
302 -154.2054455655 0.200E-02 1.3806743644 0.1853751093 1.0004
|
||
|
|
376 -154.2088453921 0.00 1.3856960828 0.1873197547 1.1299
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.045609 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.553511 s ] [ CPU TIME: 760.135907 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 379
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.045609 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11.553818 s ] [ CPU TIME: 760.157654 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 379
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 379
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1111341763287783E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
306 -153.7954255930 0.104E-01 1.4952135793 1.1372233682 1.0057
|
||
|
|
372 -153.7928140055 0.00 1.4919713714 1.1322102241 1.0996
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 541
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5727827
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.045677 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.789650 s ] [ CPU TIME: 845.395038 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 383
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.045677 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12.789948 s ] [ CPU TIME: 845.416875 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 383
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5727827
|
||
|
|
* Correlation ratio 0.2068047177533640
|
||
|
|
|
||
|
|
Summary at N_det = 383
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.74752676 -153.38588574
|
||
|
|
# Excit. (au) 0.00000000 0.36164102
|
||
|
|
# Excit. (eV) 0.00000000 9.84075711
|
||
|
|
# PT2 -0.46131863 0.00000000 -0.40692826 0.00000000
|
||
|
|
# rPT2 -0.38853782 0.00000000 -0.19084810 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.20884539 0.00000000 -153.79281401 0.00000000
|
||
|
|
# E+rPT2 -154.13606458 0.00000000 -153.57673384 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.41603139 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 11.32079508 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 383
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 111
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -1.318857852880749E-019
|
||
|
|
E = -153.747526758394
|
||
|
|
Variance = 1.38569608282484
|
||
|
|
PT norm = 0.432804522514260
|
||
|
|
PT2 = -0.461318633739953
|
||
|
|
rPT2 = -0.388537823876346
|
||
|
|
E+PT2 = -154.208845392134 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.136064582270 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.872942741582372E-018
|
||
|
|
E = -153.385885743165
|
||
|
|
Variance = 1.49197137137463
|
||
|
|
PT norm = 1.06405367536909
|
||
|
|
PT2 = -0.406928262349942
|
||
|
|
rPT2 = -0.190848096382290
|
||
|
|
E+PT2 = -153.792814005515 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.576733839547 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.361641015228997 9.84075710716155
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.416031386619009 11.3207950765232
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.559330742723034 15.2201706939139
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.571309441420
|
||
|
|
Vee = 149.265691733603
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.719519169382
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -553.050492956087
|
||
|
|
Vee = 147.218496616170
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.607538816711
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4110 -154.20598611
|
||
|
|
-0.4285 -154.19399801
|
||
|
|
-0.4400 -154.19581920
|
||
|
|
-0.4492 -154.19999749
|
||
|
|
-0.4591 -154.21267181
|
||
|
|
-0.4699 -154.22681352
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1920 -154.00650735 0.19947876 5.42809577
|
||
|
|
-0.1140 -153.33879914 0.85519887 23.27115570
|
||
|
|
-0.2119 -153.47185406 0.72396514 19.70010251
|
||
|
|
-0.2638 -153.58659154 0.61340594 16.69163243
|
||
|
|
-0.1331 -153.30930465 0.90336716 24.58188200
|
||
|
|
0.0000 26.16219776 180.38901128 4908.63693567
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.546364 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.422889 s ] [ CPU TIME: 886.332106 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7885665820800
|
||
|
|
* S^2 of state 1 0.4793330734991944E-18
|
||
|
|
* Energy of state 2 -153.3904248928087
|
||
|
|
* S^2 of state 2 0.1559665274525980E-17
|
||
|
|
* Saved determinants 929
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 327
|
||
|
|
* Number of unique alpha determinants 327
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5838817
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.546665 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.495689 s ] [ CPU TIME: 890.797703 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 929
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.546665 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.495994 s ] [ CPU TIME: 890.820070 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 929
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7885665820800
|
||
|
|
* PT2 Energy denominator -153.3904248928087
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.546665 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.500309 s ] [ CPU TIME: 891.129569 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 929
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.546665 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.500587 s ] [ CPU TIME: 891.150164 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 929
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 929
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1711358811706305E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
263 -154.1892584257 0.203E-02 1.2704607514 0.1523686597 1.0000
|
||
|
|
753 -154.1963769221 0.179E-02 1.2933859165 0.1545321420 2.0000
|
||
|
|
916 -154.1963636842 0.00 1.2900660210 0.1548678396 2.3044
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.552101 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15.825541 s ] [ CPU TIME: 1050.070724 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 918
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.552101 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15.825852 s ] [ CPU TIME: 1050.093164 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 918
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 918
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1711304433643818E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
317 -153.7896391528 0.110E-01 1.4894889325 1.2097603577 1.0045
|
||
|
|
763 -153.7917367724 0.693E-02 1.4862579317 1.1692126797 2.0184
|
||
|
|
911 -153.7908593015 0.00 1.4882683549 1.1664052370 2.3043
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1313
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5838817
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.552101 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.150453 s ] [ CPU TIME: 1208.654887 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 929
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.552101 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.150734 s ] [ CPU TIME: 1208.676165 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 929
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5838817
|
||
|
|
* Correlation ratio 0.2872946636806075
|
||
|
|
|
||
|
|
Summary at N_det = 929
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.78856658 -153.39042489
|
||
|
|
# Excit. (au) 0.00000000 0.39814169
|
||
|
|
# Excit. (eV) 0.00000000 10.83399143
|
||
|
|
# PT2 -0.40779710 0.00000000 -0.40043441 0.00000000
|
||
|
|
# rPT2 -0.35311149 0.00000000 -0.18483818 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19636368 0.00000000 -153.79085930 0.00000000
|
||
|
|
# E+rPT2 -154.14167807 0.00000000 -153.57526308 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.40550438 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 11.03434060 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 929
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 239
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.793330734991944E-019
|
||
|
|
E = -153.788566582080
|
||
|
|
Variance = 1.29006602102810
|
||
|
|
PT norm = 0.393532514020524
|
||
|
|
PT2 = -0.407797102105751
|
||
|
|
rPT2 = -0.353111488713776
|
||
|
|
E+PT2 = -154.196363684186 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.141678070794 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.559665274525980E-018
|
||
|
|
E = -153.390424892809
|
||
|
|
Variance = 1.48826835494595
|
||
|
|
PT norm = 1.08000242454400
|
||
|
|
PT2 = -0.400434408709517
|
||
|
|
rPT2 = -0.184838183487853
|
||
|
|
E+PT2 = -153.790859301518 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.575263076297 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.398141689271256 10.8339914262005
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.405504382667490 11.0343405965538
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.566414994497194 15.4129430788474
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.554448136496
|
||
|
|
Vee = 149.180762674182
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.746547100193
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -553.129906139438
|
||
|
|
Vee = 147.260906907302
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.640002559286
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3885 -154.19763044
|
||
|
|
-0.4110 -154.20038803
|
||
|
|
-0.4285 -154.19685704
|
||
|
|
-0.4400 -154.19719589
|
||
|
|
-0.4492 -154.19908324
|
||
|
|
-0.4591 -154.20584936
|
||
|
|
-0.4699 -154.21453448
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1908 -153.53002894 0.66760150 18.16636909
|
||
|
|
-0.1920 -153.58085802 0.61953001 16.85827676
|
||
|
|
-0.1140 -153.33619826 0.86065878 23.41972743
|
||
|
|
-0.2119 -153.47220354 0.72499234 19.72805423
|
||
|
|
-0.2638 -153.60807753 0.59100572 16.08209099
|
||
|
|
-0.1331 -153.32683750 0.87901186 23.91914030
|
||
|
|
0.0000 25.69772975 179.91226424 4895.66398274
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 666
|
||
|
|
* Number of unique beta determinants 666
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.554138 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.197824 s ] [ CPU TIME: 1211.971147 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.554138 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.198765 s ] [ CPU TIME: 1212.039130 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.554138 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.199395 s ] [ CPU TIME: 1212.083615 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.554138 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.199683 s ] [ CPU TIME: 1212.104363 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2243
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.5066718906164169E-02
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.7885873680 0.000014 0.253E-01 -153.3904369479 0.000010 0.132E-01
|
||
|
|
2 -153.8424564327 0.000008 0.207E-02 -153.4021379669 0.000026 0.570E-01
|
||
|
|
3 -153.8431394981 0.000002 0.771E-04 -153.4035631016 0.000027 0.445E-01
|
||
|
|
4 -153.8432128258 0.000000 0.222E-05 -153.4049332582 0.000142 0.290E-01
|
||
|
|
5 -153.8432158994 0.000000 0.697E-07 -153.4064132042 0.000056 0.261E-03
|
||
|
|
6 -153.8432159981 0.000000 0.255E-08 -153.4065868686 0.000010 0.390E-04
|
||
|
|
7 -153.8432160012 0.000000 0.882E-10 -153.4066052860 0.000003 0.338E-05
|
||
|
|
8 -153.8432160014 0.000000 0.438E-11 -153.4066074223 0.000002 0.314E-06
|
||
|
|
9 -153.8432160014 -0.000000 0.285E-12 -153.4066076142 0.000000 0.511E-07
|
||
|
|
10 -153.8432160014 -0.000000 0.916E-14 -153.4066076547 0.000000 0.924E-08
|
||
|
|
11 -153.8432160014 -0.000000 0.205E-15 -153.4066076619 0.000000 0.127E-08
|
||
|
|
12 -153.8432160014 -0.000000 0.594E-17 -153.4066076627 0.000000 0.124E-09
|
||
|
|
13 -153.8432160014 -0.000000 0.325E-18 -153.4066076628 0.000000 0.620E-11
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.075726 GB ] [ VIRT MEM : 8.107029 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.328082 s ] [ CPU TIME: 1221.250335 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.075359 GB ] [ VIRT MEM : 8.105820 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.328490 s ] [ CPU TIME: 1221.280211 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.8432160013665
|
||
|
|
* S^2 of state 1 -0.1391504279110037E-11
|
||
|
|
* Energy of state 2 -153.4066076627599
|
||
|
|
* S^2 of state 2 0.2378602293874058E-11
|
||
|
|
* Saved determinants 2243
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.3671372
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.075359 GB ] [ VIRT MEM : 8.105820 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.476400 s ] [ CPU TIME: 1229.782878 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2243
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.075359 GB ] [ VIRT MEM : 8.105820 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.476686 s ] [ CPU TIME: 1229.803941 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2243
|
||
|
|
* Number of comb teeth 73
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.8432160013665
|
||
|
|
* PT2 Energy denominator -153.4066076627599
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.075691 GB ] [ VIRT MEM : 8.105820 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.486494 s ] [ CPU TIME: 1230.496063 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2239
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.075691 GB ] [ VIRT MEM : 8.105820 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18.486773 s ] [ CPU TIME: 1230.516315 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2239
|
||
|
|
* Number of comb teeth 62
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 2239
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3155486855655908E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1858001356 0.681E-03 1.1546418689 0.1211400738 2.0492
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.089119 GB ] [ VIRT MEM : 8.132660 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.751254 s ] [ CPU TIME: 1385.952577 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2229
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.089119 GB ] [ VIRT MEM : 8.132660 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.751545 s ] [ CPU TIME: 1385.974523 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2229
|
||
|
|
* Number of comb teeth 10
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 2229
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3155282448977232E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -153.9986514309 0.362E-03 1.4742705213 1.1151992381 1.3543
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 3172
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.3671372
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.089371 GB ] [ VIRT MEM : 8.132660 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.406836 s ] [ CPU TIME: 1499.929612 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2243
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.089371 GB ] [ VIRT MEM : 8.132660 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.407123 s ] [ CPU TIME: 1499.951769 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2243
|
||
|
|
* Number of comb teeth 73
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.677642 0.2100729
|
||
|
|
# Total weight 2.677642 0.6170046
|
||
|
|
* Correlation ratio 0.3920570762475278
|
||
|
|
|
||
|
|
Summary at N_det = 2243
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.84321600 -153.40660766
|
||
|
|
# Excit. (au) 0.00000000 0.43660834
|
||
|
|
# Excit. (eV) 0.00000000 11.88072268
|
||
|
|
# PT2 -0.34246103 0.00012560 -0.59226793 0.00000675
|
||
|
|
# rPT2 -0.30546269 0.00011203 -0.27999438 0.00000319
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18567703 0.00012560 -153.99887560 0.00000675
|
||
|
|
# E+rPT2 -154.14867869 0.00011203 -153.68660204 0.00000319
|
||
|
|
# Excit. (au) 0.00000000 0.00017762 0.18680144 0.00012578
|
||
|
|
# Excit. (eV) 0.00000000 0.00483339 5.08312799 0.00342265
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 2243
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 514
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -1.391504279110037E-012
|
||
|
|
E = -153.843216001366
|
||
|
|
Variance = 1.15403947649957
|
||
|
|
PT norm = 0.348026286988404
|
||
|
|
PT2 = -0.342461031266915
|
||
|
|
rPT2 = -0.305462688910843
|
||
|
|
E+PT2 = -154.185677032633 +/- 1.255989914151800E-004
|
||
|
|
E+rPT2 = -154.148678690277 +/- 1.120296972190930E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.378602293874058E-012
|
||
|
|
E = -153.406607662760
|
||
|
|
Variance = 1.47481453024261
|
||
|
|
PT norm = 1.05607057566115
|
||
|
|
PT2 = -0.592267932947477
|
||
|
|
rPT2 = -0.279994381811520
|
||
|
|
E+PT2 = -153.998875595707 +/- 6.748304354541274E-006
|
||
|
|
E+rPT2 = -153.686602044571 +/- 3.190257653529481E-006
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.436608338606561 11.8807226787256
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.186801436925999 5.08312799335963
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.462076645705878 12.5737508849878
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.614442874699
|
||
|
|
Vee = 149.121157073339
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.811498019953
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -552.117379471912
|
||
|
|
Vee = 146.445728340312
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.426471688799
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3531 -154.19355764
|
||
|
|
-0.3885 -154.19504230
|
||
|
|
-0.4110 -154.19679837
|
||
|
|
-0.4285 -154.19577180
|
||
|
|
-0.4400 -154.19607475
|
||
|
|
-0.4492 -154.19716222
|
||
|
|
-0.4591 -154.20094621
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1848 -153.35899033 0.83456731 22.70974216
|
||
|
|
-0.1908 -153.35120573 0.84383657 22.96197168
|
||
|
|
-0.1920 -153.34470926 0.85208910 23.18653453
|
||
|
|
-0.1140 -153.33946714 0.85630466 23.30124572
|
||
|
|
-0.2119 -153.34864713 0.84742762 23.05968919
|
||
|
|
-0.2638 -153.45528836 0.74187385 20.18742371
|
||
|
|
-0.1331 -153.23725468 0.96369152 26.22339230
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 1312
|
||
|
|
* Number of unique beta determinants 1312
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.082455 GB ] [ VIRT MEM : 8.124943 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.463994 s ] [ CPU TIME: 1503.979212 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5418
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1118579879403114E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.8433088876 0.000057 0.347E-01 -153.4066198875 0.000009 0.597E+02
|
||
|
|
2 -153.9162740597 0.000004 0.264E-02 -153.4808102246 0.000036 0.232E+00
|
||
|
|
3 -153.9175006516 0.000001 0.106E-03 -153.5444620755 0.000309 0.653E-01
|
||
|
|
4 -153.9176195924 0.000000 0.405E-05 -153.5590841527 0.000210 0.119E+00
|
||
|
|
5 -153.9176259425 0.000000 0.197E-06 -153.5609867562 0.000173 0.464E-02
|
||
|
|
6 -153.9176262921 0.000000 0.675E-08 -153.5614649642 0.000068 0.343E-04
|
||
|
|
7 -153.9176263035 0.000000 0.190E-09 -153.5614961167 0.000027 0.207E-05
|
||
|
|
8 -153.9176263039 0.000000 0.513E-11 -153.5614981805 0.000003 0.649E-06
|
||
|
|
9 -153.9176263039 -0.000000 0.121E-12 -153.5614988145 0.000000 0.718E-07
|
||
|
|
10 -153.9176263039 -0.000000 0.309E-14 -153.5614988843 0.000000 0.438E-08
|
||
|
|
11 -153.9176263039 -0.000000 0.737E-16 -153.5614988883 0.000000 0.214E-09
|
||
|
|
12 -153.9176263039 -0.000000 0.224E-17 -153.5614988885 0.000000 0.184E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.091640 GB ] [ VIRT MEM : 8.124943 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.601808 s ] [ CPU TIME: 1513.773155 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.091640 GB ] [ VIRT MEM : 8.124943 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.602136 s ] [ CPU TIME: 1513.797435 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9176263038725
|
||
|
|
* S^2 of state 1 -0.4784563185156225E-12
|
||
|
|
* Energy of state 2 -153.5614988885121
|
||
|
|
* S^2 of state 2 0.8186555859939275E-10
|
||
|
|
* Saved determinants 5418
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.677642 0.2100729
|
||
|
|
# Total weight 2.677642 0.3117198
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.091640 GB ] [ VIRT MEM : 8.124943 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.832978 s ] [ CPU TIME: 1525.114281 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5418
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.091640 GB ] [ VIRT MEM : 8.124943 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.833278 s ] [ CPU TIME: 1525.136059 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5418
|
||
|
|
* Number of comb teeth 95
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.9176263038725
|
||
|
|
* PT2 Energy denominator -153.5614988885121
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.091640 GB ] [ VIRT MEM : 8.124943 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.841965 s ] [ CPU TIME: 1525.742015 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5412
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.091640 GB ] [ VIRT MEM : 8.124943 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.842257 s ] [ CPU TIME: 1525.763050 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5412
|
||
|
|
* Number of comb teeth 83
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 5412
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6644546702504157E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1802493306 0.635E-03 0.9734306391 0.0816901142 4.7925
|
||
|
|
42 -154.1804617492 0.731E-04 0.9735940256 0.0817707734 5.8240
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.158363 GB ] [ VIRT MEM : 8.171936 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.919365 s ] [ CPU TIME: 1944.445797 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5386
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.158363 GB ] [ VIRT MEM : 8.171936 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.919919 s ] [ CPU TIME: 1944.485755 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5386
|
||
|
|
* Number of comb teeth 14
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 5386
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6644212536513805E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0421303146 0.123E-03 1.4539657385 0.1901240656 4.3583
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 7662
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.677642 0.2100729
|
||
|
|
# Total weight 2.677642 0.3117198
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.148754 GB ] [ VIRT MEM : 8.162014 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.542604 s ] [ CPU TIME: 2260.749841 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5418
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.148754 GB ] [ VIRT MEM : 8.162014 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.542921 s ] [ CPU TIME: 2260.773067 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5418
|
||
|
|
* Number of comb teeth 95
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8925473 0.6302187
|
||
|
|
# Total weight 0.8925473 0.9351594
|
||
|
|
* Correlation ratio 0.5275933841160932
|
||
|
|
|
||
|
|
Summary at N_det = 5418
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.91762630 -153.56149889
|
||
|
|
# Excit. (au) 0.00000000 0.35612742
|
||
|
|
# Excit. (eV) 0.00000000 9.69072435
|
||
|
|
# PT2 -0.26288674 0.00007365 -0.48072446 0.00000489
|
||
|
|
# rPT2 -0.24301177 0.00006808 -0.40392098 0.00000410
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18051304 0.00007365 -154.04222334 0.00000489
|
||
|
|
# E+rPT2 -154.16063807 0.00006808 -153.96541987 0.00000410
|
||
|
|
# Excit. (au) 0.00000000 0.00010415 0.13828970 0.00007381
|
||
|
|
# Excit. (eV) 0.00000000 0.00283416 3.76305589 0.00200846
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 5418
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 1164
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -4.784563185156225E-013
|
||
|
|
E = -153.917626303873
|
||
|
|
Variance = 0.973747432522869
|
||
|
|
PT norm = 0.285982601236375
|
||
|
|
PT2 = -0.262886740376240
|
||
|
|
rPT2 = -0.243011768187665
|
||
|
|
E+PT2 = -154.180513044249 +/- 7.364750820041747E-005
|
||
|
|
E+rPT2 = -154.160638072060 +/- 6.807955077834945E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 8.186555859939275E-011
|
||
|
|
E = -153.561498888512
|
||
|
|
Variance = 1.45433945942685
|
||
|
|
PT norm = 0.436055954784286
|
||
|
|
PT2 = -0.480724455479182
|
||
|
|
rPT2 = -0.403920982736636
|
||
|
|
E+PT2 = -154.042223343991 +/- 4.885367770582109E-006
|
||
|
|
E+rPT2 = -153.965419871249 +/- 4.104851601436507E-006
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.356127415360447 9.69072435421697
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.138289700257505 3.76305588511457
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.195218200811496 5.31215989388413
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.651093105389
|
||
|
|
Vee = 149.032160229497
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.862734791979
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.756321322836
|
||
|
|
Vee = 148.663608661770
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.692641992514
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3055 -154.20717494
|
||
|
|
-0.3531 -154.20237791
|
||
|
|
-0.3885 -154.20087894
|
||
|
|
-0.4110 -154.20076567
|
||
|
|
-0.4285 -154.19978116
|
||
|
|
-0.4400 -154.19957975
|
||
|
|
-0.4492 -154.19991018
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2800 -153.05665315 1.15052179 31.30730483
|
||
|
|
-0.1848 -153.22003009 0.98234782 26.73105625
|
||
|
|
-0.1908 -153.23088393 0.96999501 26.39491907
|
||
|
|
-0.1920 -153.23237090 0.96839477 26.35137431
|
||
|
|
-0.1140 -153.26289121 0.93688995 25.49408409
|
||
|
|
-0.2119 -153.22794264 0.97163710 26.43960264
|
||
|
|
-0.2638 -153.23356948 0.96634070 26.29548003
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 2703
|
||
|
|
* Number of unique beta determinants 2703
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.144958 GB ] [ VIRT MEM : 8.156502 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.625685 s ] [ CPU TIME: 2266.590357 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 13070
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.2544313669204712E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.9176143864 0.000026 0.283E-01 -153.5615123488 0.000009 0.356E-01
|
||
|
|
2 -153.9973810269 0.000004 0.191E-02 -153.6093287822 0.000013 0.608E-01
|
||
|
|
3 -153.9984297950 0.000001 0.820E-04 -153.6129805022 0.000015 0.346E+00
|
||
|
|
4 -153.9985370473 0.000000 0.317E-05 -153.6141254881 0.000012 0.287E-02
|
||
|
|
5 -153.9985423492 0.000000 0.161E-06 -153.6145895128 0.000007 0.617E-04
|
||
|
|
6 -153.9985426390 0.000000 0.571E-08 -153.6146452460 0.000003 0.428E-05
|
||
|
|
7 -153.9985426499 0.000000 0.182E-09 -153.6146498357 0.000001 0.283E-06
|
||
|
|
8 -153.9985426502 0.000000 0.603E-11 -153.6146501332 0.000000 0.333E-07
|
||
|
|
9 -153.9985426502 -0.000000 0.193E-12 -153.6146501682 0.000000 0.842E-08
|
||
|
|
10 -153.9985426502 -0.000000 0.629E-14 -153.6146501768 0.000000 0.824E-09
|
||
|
|
11 -153.9985426502 -0.000000 0.174E-15 -153.6146501777 0.000000 0.386E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.161098 GB ] [ VIRT MEM : 8.171124 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.957022 s ] [ CPU TIME: 2290.372991 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.156425 GB ] [ VIRT MEM : 8.165276 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.958062 s ] [ CPU TIME: 2290.448435 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9985426502266
|
||
|
|
* S^2 of state 1 -0.6787214219216842E-12
|
||
|
|
* Energy of state 2 -153.6146501776711
|
||
|
|
* S^2 of state 2 0.1992413397289958E-10
|
||
|
|
* Saved determinants 13070
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8925473 0.6302187
|
||
|
|
# Total weight 0.8925473 0.8183970
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.153049 GB ] [ VIRT MEM : 8.160412 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.527822 s ] [ CPU TIME: 2320.131268 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 13066
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.153049 GB ] [ VIRT MEM : 8.160412 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.528152 s ] [ CPU TIME: 2320.156409 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 13066
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* PT2 Energy denominator -153.9985426502266
|
||
|
|
* PT2 Energy denominator -153.6146501776711
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.153809 GB ] [ VIRT MEM : 8.160412 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.540436 s ] [ CPU TIME: 2321.025400 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 13062
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.153809 GB ] [ VIRT MEM : 8.160412 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.540748 s ] [ CPU TIME: 2321.048063 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 13062
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 13432
|
||
|
|
* Number of fragmented tasks 370
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1505720642954111
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1825640527 0.124E-02 0.7545524146 0.0518436893 5.5069
|
||
|
|
22 -154.1812644515 0.261E-03 0.7475707487 0.0515480561 6.6222
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.346870 GB ] [ VIRT MEM : 8.337662 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 41.745702 s ] [ CPU TIME: 2826.237828 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 13000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.346870 GB ] [ VIRT MEM : 8.337662 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 41.746008 s ] [ CPU TIME: 2826.260177 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 13000
|
||
|
|
* Number of comb teeth 36
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 13149
|
||
|
|
* Number of fragmented tasks 149
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1505670920014381
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0323855454 0.485E-03 1.3530952928 0.1491554066 5.1736
|
||
|
|
345 -154.0325119629 0.924E-05 1.3528692804 0.1492294017 6.5674
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 18483
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8925473 0.6302187
|
||
|
|
# Total weight 0.8925473 0.8183970
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.359783 GB ] [ VIRT MEM : 8.340462 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.390823 s ] [ CPU TIME: 3292.972864 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 13066
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.359783 GB ] [ VIRT MEM : 8.340462 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.391141 s ] [ CPU TIME: 3292.996998 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 13066
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2975158 1.890656
|
||
|
|
# Total weight 0.2975158 2.455191
|
||
|
|
* Correlation ratio 0.6696633468650102
|
||
|
|
|
||
|
|
Summary at N_det = 13070
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.99854265 -153.61465018
|
||
|
|
# Excit. (au) 0.00000000 0.38389247
|
||
|
|
# Excit. (eV) 0.00000000 10.44625034
|
||
|
|
# PT2 -0.18275493 0.00021052 -0.41786426 0.00000872
|
||
|
|
# rPT2 -0.17379356 0.00020020 -0.36360372 0.00000759
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18129758 0.00021052 -154.03251444 0.00000872
|
||
|
|
# E+rPT2 -154.17233621 0.00020020 -153.97825390 0.00000759
|
||
|
|
# Excit. (au) 0.00000000 0.00029772 0.14878314 0.00021070
|
||
|
|
# Excit. (eV) 0.00000000 0.00810130 4.04859714 0.00573340
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 13070
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 2702
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -6.787214219216842E-013
|
||
|
|
E = -153.998542650227
|
||
|
|
Variance = 0.747587080561086
|
||
|
|
PT norm = 0.227075599063620
|
||
|
|
PT2 = -0.182754930186822
|
||
|
|
rPT2 = -0.173793556103052
|
||
|
|
E+PT2 = -154.181297580413 +/- 2.105178479133390E-004
|
||
|
|
E+rPT2 = -154.172336206330 +/- 2.001951212731708E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.992413397289958E-011
|
||
|
|
E = -153.614650177671
|
||
|
|
Variance = 1.35288255554801
|
||
|
|
PT norm = 0.386302817086361
|
||
|
|
PT2 = -0.417864258893483
|
||
|
|
rPT2 = -0.363603723744273
|
||
|
|
E+PT2 = -154.032514436565 +/- 8.721587772228677E-006
|
||
|
|
E+rPT2 = -153.978253901415 +/- 7.589071626614596E-006
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.383892472555488 10.4462503383198
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.148783143848827 4.04859714081121
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.194082304914275 5.28125058008162
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.688921193494
|
||
|
|
Vee = 148.931965453789
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.919841309437
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.678168545824
|
||
|
|
Vee = 148.480520893479
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.744425694633
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2430 -154.20170796
|
||
|
|
-0.3055 -154.20376234
|
||
|
|
-0.3531 -154.20247127
|
||
|
|
-0.3885 -154.20172740
|
||
|
|
-0.4110 -154.20157077
|
||
|
|
-0.4285 -154.20097380
|
||
|
|
-0.4400 -154.20078446
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.4039 -154.09399841 0.10770956 2.93092743
|
||
|
|
-0.2800 -153.02587975 1.17788259 32.05183045
|
||
|
|
-0.1848 -153.18366093 1.01881034 27.72325240
|
||
|
|
-0.1908 -153.19283351 1.00889389 27.45341176
|
||
|
|
-0.1920 -153.19347975 1.00809102 27.43156454
|
||
|
|
-0.1140 -153.23187320 0.96910059 26.37058059
|
||
|
|
-0.2119 -153.18920746 1.01157699 27.52642279
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 6066
|
||
|
|
* Number of unique beta determinants 6066
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.366547 GB ] [ VIRT MEM : 8.344372 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.523660 s ] [ CPU TIME: 3302.269116 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 31323
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.5958515033125877E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.9982128214 0.000271 0.966E-02 -153.6146988475 0.000031 0.820E-01
|
||
|
|
2 -154.0281356039 0.000005 0.354E-03 -153.7948071998 0.000015 0.288E-01
|
||
|
|
3 -154.0284699841 0.000001 0.453E-04 -153.8088805120 0.000017 0.321E-02
|
||
|
|
4 -154.0285206308 0.000000 0.219E-05 -153.8133051235 0.000012 0.488E-03
|
||
|
|
5 -154.0285239474 0.000000 0.779E-07 -153.8139104047 0.000004 0.255E-04
|
||
|
|
6 -154.0285240898 0.000000 0.336E-08 -153.8139499499 0.000001 0.157E-05
|
||
|
|
7 -154.0285240959 0.000000 0.155E-09 -153.8139523166 0.000000 0.880E-07
|
||
|
|
8 -154.0285240962 0.000000 0.969E-11 -153.8139524451 0.000000 0.713E-08
|
||
|
|
9 -154.0285240962 0.000000 0.775E-12 -153.8139524554 0.000000 0.895E-09
|
||
|
|
10 -154.0285240962 0.000000 0.394E-13 -153.8139524567 0.000000 0.673E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.410164 GB ] [ VIRT MEM : 8.388023 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.281670 s ] [ CPU TIME: 3356.689776 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.394783 GB ] [ VIRT MEM : 8.366852 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.284030 s ] [ CPU TIME: 3356.860084 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0285240962315
|
||
|
|
* S^2 of state 1 0.1272126617875249E-10
|
||
|
|
* Energy of state 2 -153.8139524567280
|
||
|
|
* S^2 of state 2 0.6294582822710183E-10
|
||
|
|
* Saved determinants 31323
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2975158 1.890656
|
||
|
|
# Total weight 0.2975158 2.144541
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.387669 GB ] [ VIRT MEM : 8.355610 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.987054 s ] [ CPU TIME: 3387.589158 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31286
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.387669 GB ] [ VIRT MEM : 8.355610 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.987413 s ] [ CPU TIME: 3387.615623 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31286
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 4
|
||
|
|
* PT2 Energy denominator -154.0285240962315
|
||
|
|
* PT2 Energy denominator -153.8139524567280
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.394772 GB ] [ VIRT MEM : 8.362774 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 50.009701 s ] [ CPU TIME: 3389.214948 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31179
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.394772 GB ] [ VIRT MEM : 8.362774 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 50.010060 s ] [ CPU TIME: 3389.241125 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31179
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 4
|
||
|
|
* Number of tasks 36567
|
||
|
|
* Number of fragmented tasks 4530
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3512245168164372
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1839795998 0.130E-02 0.6619069854 0.0419152821 3.8508
|
||
|
|
7 -154.1841540245 0.927E-03 0.6638115654 0.0419120238 5.6554
|
||
|
|
12 -154.1838835441 0.606E-03 0.6619886079 0.0418765554 6.7237
|
||
|
|
17 -154.1835343683 0.413E-03 0.6603609488 0.0418016662 7.7915
|
||
|
|
20 -154.1836263242 0.355E-03 0.6614480131 0.0417945850 9.0133
|
||
|
|
23 -154.1839381457 0.315E-03 0.6629149377 0.0418627111 10.1983
|
||
|
|
28 -154.1838003878 0.253E-03 0.6622522172 0.0418319389 11.2805
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.797974 GB ] [ VIRT MEM : 8.698196 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 63.160587 s ] [ CPU TIME: 4315.892933 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31247
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.797974 GB ] [ VIRT MEM : 8.698196 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 63.160961 s ] [ CPU TIME: 4315.920155 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31247
|
||
|
|
* Number of comb teeth 99
|
||
|
|
* pt2_n_tasks_max 4
|
||
|
|
* Number of tasks 36005
|
||
|
|
* Number of fragmented tasks 4074
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3512278485670686
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0124356082 0.555E-03 0.8025263563 0.0557466688 3.8216
|
||
|
|
6 -154.0121326123 0.483E-03 0.8007758488 0.0557092008 5.3034
|
||
|
|
9 -154.0121377754 0.358E-03 0.8014877238 0.0556904132 6.7363
|
||
|
|
14 -154.0124572187 0.223E-03 0.8029997846 0.0557548913 7.7891
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 44297
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2975158 1.890656
|
||
|
|
# Total weight 0.2975158 2.144541
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.804890 GB ] [ VIRT MEM : 8.705532 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 71.876505 s ] [ CPU TIME: 4930.521910 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31286
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.804890 GB ] [ VIRT MEM : 8.705532 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 71.876883 s ] [ CPU TIME: 4930.549238 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31286
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 4
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.1572955 3.375000
|
||
|
|
# Total weight 0.1572955 3.828209
|
||
|
|
* Correlation ratio 0.7195753581366253
|
||
|
|
|
||
|
|
Summary at N_det = 31323
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.02852410 -153.81395246
|
||
|
|
# Excit. (au) 0.00000000 0.21457164
|
||
|
|
# Excit. (eV) 0.00000000 5.83879399
|
||
|
|
# PT2 -0.15521549 0.00023981 -0.19850476 0.00022314
|
||
|
|
# rPT2 -0.14898491 0.00023019 -0.18802164 0.00021135
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18373959 0.00023981 -154.01245722 0.00022314
|
||
|
|
# E+rPT2 -154.17750900 0.00023019 -154.00197409 0.00021135
|
||
|
|
# Excit. (au) 0.00000000 0.00033915 0.17128237 0.00032757
|
||
|
|
# Excit. (eV) 0.00000000 0.00922867 4.66083244 0.00891357
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 31323
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 6224
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.272126617875249E-011
|
||
|
|
E = -154.028524096231
|
||
|
|
Variance = 0.661901760520106
|
||
|
|
PT norm = 0.204499960675119
|
||
|
|
PT2 = -0.155215489923105
|
||
|
|
rPT2 = -0.148984906292002
|
||
|
|
E+PT2 = -154.183739586155 +/- 2.398133338468833E-004
|
||
|
|
E+rPT2 = -154.177509002523 +/- 2.301868652957936E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 6.294582822710183E-011
|
||
|
|
E = -153.813952456728
|
||
|
|
Variance = 0.802999784635131
|
||
|
|
PT norm = 0.236124736738602
|
||
|
|
PT2 = -0.198504761926874
|
||
|
|
rPT2 = -0.188021636047046
|
||
|
|
E+PT2 = -154.012457218655 +/- 2.231370173302571E-004
|
||
|
|
E+rPT2 = -154.001974092775 +/- 2.113530509487147E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.214571639503504 5.83879399050559
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.171282367499735 4.66083243969758
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.175534909748478 4.77655005356204
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.756920387778
|
||
|
|
Vee = 148.922082134823
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.967742376683
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.076707025570
|
||
|
|
Vee = 147.650138382704
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.774044406097
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1738 -154.20857351
|
||
|
|
-0.2430 -154.20357628
|
||
|
|
-0.3055 -154.20437077
|
||
|
|
-0.3531 -154.20334769
|
||
|
|
-0.3885 -154.20270765
|
||
|
|
-0.4110 -154.20250597
|
||
|
|
-0.4285 -154.20202046
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.3636 -154.02737480 0.18119871 4.93067005
|
||
|
|
-0.4039 -154.03253722 0.17103906 4.65421170
|
||
|
|
-0.2800 -153.85926516 0.34510561 9.39080553
|
||
|
|
-0.1848 -153.57465940 0.62868829 17.10748644
|
||
|
|
-0.1908 -153.46650773 0.73619992 20.03302804
|
||
|
|
-0.1920 -153.40619986 0.79630610 21.66860124
|
||
|
|
-0.1140 -153.35876086 0.84325960 22.94627145
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 13415
|
||
|
|
* Number of unique beta determinants 13415
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.813274 GB ] [ VIRT MEM : 8.710060 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 72.262498 s ] [ CPU TIME: 4958.023010 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 75620
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1400420665740967
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0285217853 0.000002 0.137E-02 -153.8138275718 0.000073 0.287E-01
|
||
|
|
2 -154.0334792382 0.000000 0.120E-03 -153.9026292925 0.000004 0.129E-02
|
||
|
|
3 -154.0336095188 0.000000 0.130E-04 -153.9040068497 0.000001 0.130E-03
|
||
|
|
4 -154.0336265025 0.000000 0.304E-05 -153.9041503950 0.000000 0.198E-04
|
||
|
|
5 -154.0336293019 0.000000 0.140E-06 -153.9041681424 0.000000 0.184E-05
|
||
|
|
6 -154.0336294812 0.000000 0.630E-08 -153.9041704810 0.000000 0.134E-06
|
||
|
|
7 -154.0336294926 0.000000 0.302E-09 -153.9041707188 0.000000 0.942E-08
|
||
|
|
8 -154.0336294932 0.000000 0.134E-10 -153.9041707361 0.000000 0.578E-09
|
||
|
|
9 -154.0336294932 0.000000 0.643E-12 -153.9041707371 0.000000 0.424E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.882092 GB ] [ VIRT MEM : 8.794827 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 74.986711 s ] [ CPU TIME: 5153.569931 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.848351 GB ] [ VIRT MEM : 8.743549 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 74.991355 s ] [ CPU TIME: 5153.904103 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0336294932177
|
||
|
|
* S^2 of state 1 0.5273183057278266E-12
|
||
|
|
* Energy of state 2 -153.9041707371177
|
||
|
|
* S^2 of state 2 0.1949027025620379E-09
|
||
|
|
* Saved determinants 75620
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.1572955 3.375000
|
||
|
|
# Total weight 0.1572955 3.888694
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.821915 GB ] [ VIRT MEM : 8.712894 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 76.414080 s ] [ CPU TIME: 5204.012119 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 75392
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.821915 GB ] [ VIRT MEM : 8.712894 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 76.414594 s ] [ CPU TIME: 5204.049314 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 75392
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 8
|
||
|
|
* PT2 Energy denominator -154.0336294932177
|
||
|
|
* PT2 Energy denominator -153.9041707371177
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.841141 GB ] [ VIRT MEM : 8.731518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 76.469275 s ] [ CPU TIME: 5207.921133 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 74875
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 1.841141 GB ] [ VIRT MEM : 8.731518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 76.469728 s ] [ CPU TIME: 5207.953982 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 74875
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 8
|
||
|
|
* Number of tasks 82821
|
||
|
|
* Number of fragmented tasks 5144
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8381283255293965
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1841168119 0.147E-02 0.6451582899 0.0401684024 6.4151
|
||
|
|
7 -154.1842104443 0.655E-03 0.6483332523 0.0400770736 7.6321
|
||
|
|
9 -154.1846567795 0.609E-03 0.6509306115 0.0401707900 11.4651
|
||
|
|
15 -154.1843586341 0.475E-03 0.6491425109 0.0401168108 13.4351
|
||
|
|
22 -154.1844828794 0.375E-03 0.6499015399 0.0401457047 14.9799
|
||
|
|
27 -154.1842696285 0.338E-03 0.6486609459 0.0401076843 16.1731
|
||
|
|
34 -154.1843849036 0.296E-03 0.6495082979 0.0401203060 17.3761
|
||
|
|
35 -154.1844030913 0.288E-03 0.6495069164 0.0401268733 20.6867
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.608521 GB ] [ VIRT MEM : 9.349766 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 97.495452 s ] [ CPU TIME: 6689.908437 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 75364
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.608521 GB ] [ VIRT MEM : 9.349766 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 97.495937 s ] [ CPU TIME: 6689.943500 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 75364
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 8
|
||
|
|
* Number of tasks 87691
|
||
|
|
* Number of fragmented tasks 9375
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8381524990499020
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0226970430 0.294E-02 0.5418568407 0.0291581836 7.6175
|
||
|
|
4 -154.0220909504 0.211E-02 0.5404509952 0.0289834646 9.2636
|
||
|
|
6 -154.0224663877 0.130E-02 0.5421913400 0.0291018623 11.1009
|
||
|
|
8 -154.0225670079 0.101E-02 0.5419525282 0.0291678841 14.9769
|
||
|
|
15 -154.0221190025 0.635E-03 0.5407160335 0.0290232050 16.8749
|
||
|
|
17 -154.0221764138 0.545E-03 0.5417529096 0.0290040193 19.0506
|
||
|
|
22 -154.0222871638 0.477E-03 0.5431404488 0.0289934366 20.7789
|
||
|
|
27 -154.0223214512 0.428E-03 0.5430203432 0.0290058102 23.0210
|
||
|
|
32 -154.0223737086 0.396E-03 0.5434108795 0.0290187590 24.2750
|
||
|
|
34 -154.0223039264 0.369E-03 0.5428086697 0.0290125009 25.4319
|
||
|
|
35 -154.0223462554 0.349E-03 0.5430048786 0.0290227884 26.6090
|
||
|
|
41 -154.0223446115 0.342E-03 0.5429775787 0.0290207252 29.6679
|
||
|
|
42 -154.0222601216 0.344E-03 0.5423538631 0.0290087383 32.3881
|
||
|
|
54 -154.0223603665 0.284E-03 0.5430869817 0.0290196113 34.2829
|
||
|
|
63 -154.0223789564 0.247E-03 0.5431446691 0.0290225860 36.6310
|
||
|
|
74 -154.0223455277 0.199E-03 0.5434416510 0.0290045824 38.0519
|
||
|
|
80 -154.0223111655 0.174E-03 0.5432299392 0.0289983343 41.0691
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 106942
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.1572955 3.375000
|
||
|
|
# Total weight 0.1572955 3.888694
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.656536 GB ] [ VIRT MEM : 9.378208 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 139.232650 s ] [ CPU TIME: 9655.789159 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 75392
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.656536 GB ] [ VIRT MEM : 9.378208 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 139.233142 s ] [ CPU TIME: 9655.824696 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 75392
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 8
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.4718864 1.413108
|
||
|
|
# Total weight 0.4718864 1.628191
|
||
|
|
* Correlation ratio 0.7275930684919000
|
||
|
|
|
||
|
|
Summary at N_det = 75620
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.03362949 -153.90417074
|
||
|
|
# Excit. (au) 0.00000000 0.12945876
|
||
|
|
# Excit. (eV) 0.00000000 3.52275356
|
||
|
|
# PT2 -0.15086533 0.00021425 -0.11815291 0.00016757
|
||
|
|
# rPT2 -0.14504187 0.00020598 -0.11482349 0.00016285
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18449483 0.00021425 -154.02232364 0.00016757
|
||
|
|
# E+rPT2 -154.17867136 0.00020598 -154.01899423 0.00016285
|
||
|
|
# Excit. (au) 0.00000000 0.00030299 0.16217118 0.00027199
|
||
|
|
# Excit. (eV) 0.00000000 0.00824483 4.41290432 0.00740136
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 75620
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 13088
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 5.273183057278266E-013
|
||
|
|
E = -154.033629493218
|
||
|
|
Variance = 0.649854746241275
|
||
|
|
PT norm = 0.200375269828169
|
||
|
|
PT2 = -0.150865332070234
|
||
|
|
rPT2 = -0.145041865105808
|
||
|
|
E+PT2 = -154.184494825288 +/- 2.142475157159241E-004
|
||
|
|
E+rPT2 = -154.178671358324 +/- 2.059774690931445E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.949027025620379E-010
|
||
|
|
E = -153.904170737118
|
||
|
|
Variance = 0.543440945795108
|
||
|
|
PT norm = 0.170281963202549
|
||
|
|
PT2 = -0.118152907461376
|
||
|
|
rPT2 = -0.114823491585902
|
||
|
|
E+PT2 = -154.022323644579 +/- 1.675683693660987E-004
|
||
|
|
E+rPT2 = -154.018994228704 +/- 1.628464814229078E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.129458756100007 3.52275356092765
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.162171180708865 4.41290432205817
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.159677129619922 4.34503770863325
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.744166666708
|
||
|
|
Vee = 148.893003355099
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.978962038350
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.128048149638
|
||
|
|
Vee = 147.559819361861
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.825486270619
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1490 -154.22142776
|
||
|
|
-0.1738 -154.20987681
|
||
|
|
-0.2430 -154.20452074
|
||
|
|
-0.3055 -154.20490656
|
||
|
|
-0.3531 -154.20394783
|
||
|
|
-0.3885 -154.20334398
|
||
|
|
-0.4110 -154.20312645
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1880 -154.04569315 0.17573461 4.78198420
|
||
|
|
-0.3636 -154.03495283 0.17492398 4.75992590
|
||
|
|
-0.4039 -154.03707233 0.16744840 4.55650494
|
||
|
|
-0.2800 -153.99065605 0.21425051 5.83005555
|
||
|
|
-0.1848 -153.82151311 0.38243472 10.40658288
|
||
|
|
-0.1908 -153.72370925 0.47963473 13.05153086
|
||
|
|
-0.1920 -153.65681457 0.54631189 14.86590940
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 29310
|
||
|
|
* Number of unique alpha determinants 29310
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.698036 GB ] [ VIRT MEM : 9.419022 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 140.478806 s ] [ CPU TIME: 9744.771483 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 182556
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3288172446191311
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0336156616 0.000009 0.153E-01 -153.9038262159 0.000252 0.930E-02
|
||
|
|
2 -154.0833543927 0.000001 0.532E-03 -153.9336594087 0.000008 0.243E-02
|
||
|
|
3 -154.0838745352 0.000000 0.802E-04 -153.9353048600 0.000001 0.426E-03
|
||
|
|
4 -154.0839573777 0.000000 0.697E-05 -153.9362617582 0.000002 0.172E-03
|
||
|
|
5 -154.0839720065 0.000000 0.117E-05 -153.9365257458 0.000000 0.135E-04
|
||
|
|
6 -154.0839739069 0.000000 0.917E-07 -153.9365481373 0.000000 0.114E-05
|
||
|
|
7 -154.0839740860 0.000000 0.597E-08 -153.9365502798 0.000000 0.101E-06
|
||
|
|
8 -154.0839740978 0.000000 0.411E-09 -153.9365504644 0.000000 0.888E-08
|
||
|
|
9 -154.0839740986 0.000000 0.326E-10 -153.9365504810 0.000000 0.898E-09
|
||
|
|
10 -154.0839740987 0.000000 0.179E-11 -153.9365504826 0.000000 0.714E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.749134 GB ] [ VIRT MEM : 9.496326 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 151.826509 s ] [ CPU TIME: 10548.168470 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.659435 GB ] [ VIRT MEM : 9.373272 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 151.839901 s ] [ CPU TIME: 10549.131277 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0839740986622
|
||
|
|
* S^2 of state 1 0.1891928690247963E-11
|
||
|
|
* Energy of state 2 -153.9365504826268
|
||
|
|
* S^2 of state 2 0.1137423268464526E-10
|
||
|
|
* Saved determinants 182556
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.4718864 1.413108
|
||
|
|
# Total weight 0.4718864 1.747642
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.578915 GB ] [ VIRT MEM : 9.287315 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154.948565 s ] [ CPU TIME: 10619.252238 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 181564
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.578915 GB ] [ VIRT MEM : 9.287315 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154.949316 s ] [ CPU TIME: 10619.305427 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 181564
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 19
|
||
|
|
* PT2 Energy denominator -154.0839740986622
|
||
|
|
* PT2 Energy denominator -153.9365504826268
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.598053 GB ] [ VIRT MEM : 9.306824 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 155.085387 s ] [ CPU TIME: 10628.938070 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 178867
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.598053 GB ] [ VIRT MEM : 9.306824 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 155.086096 s ] [ CPU TIME: 10628.988957 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 178867
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 18
|
||
|
|
* Number of tasks 209509
|
||
|
|
* Number of fragmented tasks 7554
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 2.013487194068730
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1905109733 0.804E-03 0.5042682228 0.0255021899 13.3611
|
||
|
|
8 -154.1901591987 0.356E-03 0.5033000295 0.0254391760 17.2336
|
||
|
|
11 -154.1901170210 0.383E-03 0.5033224338 0.0254272204 20.1557
|
||
|
|
17 -154.1902777778 0.332E-03 0.5032385066 0.0254865934 22.0195
|
||
|
|
18 -154.1903149202 0.315E-03 0.5035719528 0.0254881952 26.0027
|
||
|
|
23 -154.1903138881 0.283E-03 0.5034210027 0.0254918549 29.1634
|
||
|
|
28 -154.1902901138 0.303E-03 0.5033739684 0.0254806994 30.3577
|
||
|
|
34 -154.1903535065 0.270E-03 0.5038475467 0.0254895475 35.7910
|
||
|
|
39 -154.1902049930 0.272E-03 0.5028629484 0.0254663693 36.9596
|
||
|
|
47 -154.1899716036 0.210E-03 0.5019856340 0.0254041576 38.7526
|
||
|
|
51 -154.1900363877 0.197E-03 0.5025001392 0.0254123461 41.2059
|
||
|
|
55 -154.1900825498 0.201E-03 0.5028786932 0.0254173299 42.9539
|
||
|
|
56 -154.1900711169 0.191E-03 0.5028298218 0.0254145176 44.2616
|
||
|
|
58 -154.1900253707 0.187E-03 0.5024588903 0.0254092574 46.6756
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.104588 GB ] [ VIRT MEM : 9.684055 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 202.599882 s ] [ CPU TIME: 13980.884602 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 181436
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.104588 GB ] [ VIRT MEM : 9.684055 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 202.600580 s ] [ CPU TIME: 13980.935015 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 181436
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 19
|
||
|
|
* Number of tasks 229613
|
||
|
|
* Number of fragmented tasks 13259
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 2.013652599304915
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0321396000 0.127E-02 0.4708635038 0.0215389451 14.1370
|
||
|
|
4 -154.0319435945 0.100E-02 0.4708506711 0.0214642840 15.1475
|
||
|
|
6 -154.0320951456 0.574E-03 0.4729903361 0.0214639958 19.2139
|
||
|
|
7 -154.0323605893 0.548E-03 0.4734226815 0.0215420539 21.2255
|
||
|
|
9 -154.0322061204 0.438E-03 0.4727977839 0.0215072523 23.4805
|
||
|
|
10 -154.0323451653 0.454E-03 0.4741436578 0.0215159752 24.8935
|
||
|
|
12 -154.0322215601 0.398E-03 0.4729198051 0.0215059916 26.1605
|
||
|
|
13 -154.0322029628 0.366E-03 0.4730316553 0.0214933902 27.4345
|
||
|
|
14 -154.0322324966 0.340E-03 0.4729390730 0.0215080896 28.6795
|
||
|
|
15 -154.0319589015 0.395E-03 0.4708716162 0.0214770289 29.9845
|
||
|
|
18 -154.0323268858 0.463E-03 0.4731996712 0.0215466623 34.3839
|
||
|
|
21 -154.0327168542 0.475E-03 0.4747530372 0.0216435013 35.6169
|
||
|
|
24 -154.0328614782 0.415E-03 0.4754121157 0.0216781626 38.2925
|
||
|
|
28 -154.0329106997 0.370E-03 0.4757539307 0.0216997100 41.0465
|
||
|
|
30 -154.0328759480 0.348E-03 0.4759685832 0.0216783528 45.4197
|
||
|
|
32 -154.0328569536 0.343E-03 0.4758367428 0.0216723912 49.5435
|
||
|
|
39 -154.0329129258 0.313E-03 0.4760470724 0.0216884209 50.6387
|
||
|
|
41 -154.0328530906 0.305E-03 0.4757147035 0.0216756769 58.6195
|
||
|
|
53 -154.0327625165 0.266E-03 0.4761716349 0.0216181228 61.2365
|
||
|
|
56 -154.0327222004 0.259E-03 0.4759621065 0.0216098347 62.3236
|
||
|
|
60 -154.0327454244 0.247E-03 0.4762590776 0.0216103509 63.5825
|
||
|
|
61 -154.0327502004 0.243E-03 0.4762216521 0.0216129550 64.9135
|
||
|
|
65 -154.0327865247 0.234E-03 0.4767325827 0.0216099138 65.9961
|
||
|
|
68 -154.0328263488 0.223E-03 0.4770040824 0.0216157728 67.8975
|
||
|
|
70 -154.0328846820 0.229E-03 0.4773050209 0.0216298602 69.3696
|
||
|
|
74 -154.0328400570 0.225E-03 0.4770498999 0.0216211143 71.1965
|
||
|
|
77 -154.0328306421 0.209E-03 0.4769264117 0.0216216716 74.3815
|
||
|
|
85 -154.0329005316 0.199E-03 0.4775139115 0.0216252701 75.5165
|
||
|
|
87 -154.0328796769 0.196E-03 0.4773415846 0.0216230632 76.7495
|
||
|
|
91 -154.0328753820 0.191E-03 0.4772016401 0.0216266243 79.0216
|
||
|
|
95 -154.0328251586 0.189E-03 0.4769062764 0.0216179722 80.9665
|
||
|
|
97 -154.0328786015 0.190E-03 0.4771545905 0.0216301425 82.3128
|
||
|
|
103 -154.0328326170 0.181E-03 0.4769471267 0.0216195413 83.9911
|
||
|
|
105 -154.0328318301 0.178E-03 0.4768992482 0.0216207210 84.9913
|
||
|
|
108 -154.0328492312 0.174E-03 0.4770675359 0.0216228021 88.2035
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 258173
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.4718864 1.413108
|
||
|
|
# Total weight 0.4718864 1.747642
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.329716 GB ] [ VIRT MEM : 9.774349 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 291.747214 s ] [ CPU TIME: 20314.647001 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 181564
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.329716 GB ] [ VIRT MEM : 9.774349 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 291.747948 s ] [ CPU TIME: 20314.700348 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 181564
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 19
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.137221 0.7818193
|
||
|
|
# Total weight 1.137221 0.9669048
|
||
|
|
* Correlation ratio 0.8087683906882334
|
||
|
|
|
||
|
|
Summary at N_det = 182556
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.08397410 -153.93655048
|
||
|
|
# Excit. (au) 0.00000000 0.14742362
|
||
|
|
# Excit. (eV) 0.00000000 4.01160249
|
||
|
|
# PT2 -0.10613610 0.00018177 -0.09632386 0.00017413
|
||
|
|
# rPT2 -0.10350468 0.00017727 -0.09428484 0.00017045
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19011020 0.00018177 -154.03287434 0.00017413
|
||
|
|
# E+rPT2 -154.18747878 0.00017727 -154.03083532 0.00017045
|
||
|
|
# Excit. (au) 0.00000000 0.00025706 0.15723586 0.00025172
|
||
|
|
# Excit. (eV) 0.00000000 0.00699508 4.27860733 0.00684969
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 182556
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 26204
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.891928690247963E-012
|
||
|
|
E = -154.083974098662
|
||
|
|
Variance = 0.502994966104264
|
||
|
|
PT norm = 0.159446490080986
|
||
|
|
PT2 = -0.106136099989150
|
||
|
|
rPT2 = -0.103504681509173
|
||
|
|
E+PT2 = -154.190110198651 +/- 1.817720215039532E-004
|
||
|
|
E+rPT2 = -154.187478780171 +/- 1.772653714897057E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.137423268464526E-011
|
||
|
|
E = -153.936550482627
|
||
|
|
Variance = 0.477240667160491
|
||
|
|
PT norm = 0.147058454570600
|
||
|
|
PT2 = -9.632385676641783E-002
|
||
|
|
rPT2 = -9.428483509705268E-002
|
||
|
|
E+PT2 = -154.032874339393 +/- 1.741338855378966E-004
|
||
|
|
E+rPT2 = -154.030835317724 +/- 1.704477502656812E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.147423616035383 4.01160249023469
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.157235859258115 4.27860733250945
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.156643462447505 4.26248738792689
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.823118452810
|
||
|
|
Vee = 148.869911761919
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.030660812188
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.557480797488
|
||
|
|
Vee = 147.859741430567
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.922617104253
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1450 -154.20942561
|
||
|
|
-0.1490 -154.20987780
|
||
|
|
-0.1738 -154.20981125
|
||
|
|
-0.2430 -154.20644964
|
||
|
|
-0.3055 -154.20606544
|
||
|
|
-0.3531 -154.20510319
|
||
|
|
-0.3885 -154.20448561
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1148 -154.08519307 0.12423254 3.38054095
|
||
|
|
-0.1880 -154.05538582 0.15449199 4.20394275
|
||
|
|
-0.3636 -154.04205226 0.16775899 4.56495640
|
||
|
|
-0.4039 -154.04299890 0.16345074 4.44772280
|
||
|
|
-0.2800 -154.02679477 0.17927067 4.87820538
|
||
|
|
-0.1848 -153.92040647 0.28469672 7.74699543
|
||
|
|
-0.1908 -153.84946660 0.35501902 9.66056326
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 62296
|
||
|
|
* Number of unique alpha determinants 62296
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.819530 GB ] [ VIRT MEM : 9.259266 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 296.143131 s ] [ CPU TIME: 20629.087945 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 440431
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.7682576961815357
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0839211115 0.000020 0.973E-02 -153.9360772180 0.000194 0.507E-02
|
||
|
|
2 -154.1159657243 0.000001 0.322E-03 -153.9536089446 0.000005 0.119E-02
|
||
|
|
3 -154.1164570860 0.000000 0.278E-04 -153.9545002710 0.000001 0.244E-03
|
||
|
|
4 -154.1165073853 0.000000 0.591E-05 -153.9550704480 0.000002 0.937E-04
|
||
|
|
5 -154.1165174941 0.000000 0.125E-05 -153.9552640647 0.000000 0.894E-05
|
||
|
|
6 -154.1165193763 0.000000 0.106E-06 -153.9552809624 0.000000 0.107E-05
|
||
|
|
7 -154.1165196154 0.000000 0.942E-08 -153.9552830918 0.000000 0.111E-06
|
||
|
|
8 -154.1165196341 0.000000 0.741E-09 -153.9552832913 0.000000 0.875E-08
|
||
|
|
9 -154.1165196358 0.000000 0.911E-10 -153.9552833084 0.000000 0.125E-08
|
||
|
|
10 -154.1165196360 0.000000 0.964E-11 -153.9552833103 0.000000 0.162E-09
|
||
|
|
11 -154.1165196360 0.000000 0.127E-11 -153.9552833106 0.000000 0.288E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.247040 GB ] [ VIRT MEM : 9.746696 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 339.056874 s ] [ CPU TIME: 23540.067752 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.813965 GB ] [ VIRT MEM : 9.253521 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 339.149337 s ] [ CPU TIME: 23546.418554 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1165196359752
|
||
|
|
* S^2 of state 1 0.7877745273339634E-12
|
||
|
|
* Energy of state 2 -153.9552833105514
|
||
|
|
* S^2 of state 2 0.6431787901331553E-10
|
||
|
|
* Saved determinants 440431
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.137221 0.7818193
|
||
|
|
# Total weight 1.137221 1.028419
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.726555 GB ] [ VIRT MEM : 9.159317 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 346.535306 s ] [ CPU TIME: 23669.767887 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 437404
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.726555 GB ] [ VIRT MEM : 9.159317 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 346.536611 s ] [ CPU TIME: 23669.862161 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 437404
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 44
|
||
|
|
* PT2 Energy denominator -154.1165196359752
|
||
|
|
* PT2 Energy denominator -153.9552833105514
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.872105 GB ] [ VIRT MEM : 9.306019 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 346.868720 s ] [ CPU TIME: 23693.714440 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 429864
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.872105 GB ] [ VIRT MEM : 9.306019 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 346.869984 s ] [ CPU TIME: 23693.805876 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 429864
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 43
|
||
|
|
* Number of tasks 503481
|
||
|
|
* Number of fragmented tasks 9943
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 4.847896968126297
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1952413288 0.100E-02 0.4145936244 0.0164628157 29.8291
|
||
|
|
4 -154.1946137941 0.943E-03 0.4104975700 0.0163540193 33.0510
|
||
|
|
5 -154.1950958849 0.880E-03 0.4125199767 0.0164756957 34.9421
|
||
|
|
7 -154.1949924728 0.613E-03 0.4113293637 0.0164788714 40.6991
|
||
|
|
11 -154.1958046206 0.628E-03 0.4167517393 0.0166005673 42.6222
|
||
|
|
12 -154.1958187456 0.496E-03 0.4171720367 0.0165915061 45.8800
|
||
|
|
14 -154.1954498998 0.513E-03 0.4152842746 0.0165119881 49.0170
|
||
|
|
15 -154.1956780871 0.530E-03 0.4166744265 0.0165518286 58.7352
|
||
|
|
26 -154.1955719366 0.450E-03 0.4155334448 0.0165515661 60.9420
|
||
|
|
27 -154.1955381861 0.434E-03 0.4152337143 0.0165472629 64.3380
|
||
|
|
29 -154.1953087072 0.410E-03 0.4134985180 0.0165211860 67.6984
|
||
|
|
32 -154.1952464567 0.391E-03 0.4127354452 0.0165248317 73.8671
|
||
|
|
35 -154.1950891436 0.339E-03 0.4117299949 0.0165014625 81.1079
|
||
|
|
44 -154.1951668127 0.274E-03 0.4127595088 0.0164894595 94.2510
|
||
|
|
56 -154.1950595943 0.222E-03 0.4120353696 0.0164707996 95.3451
|
||
|
|
60 -154.1950140005 0.217E-03 0.4118193032 0.0164621075 102.1482
|
||
|
|
73 -154.1950520116 0.187E-03 0.4122592545 0.0164620332 107.0791
|
||
|
|
78 -154.1949827219 0.180E-03 0.4117536018 0.0164519266 108.9610
|
||
|
|
84 -154.1948759642 0.169E-03 0.4109927192 0.0164378823 111.8741
|
||
|
|
87 -154.1948546444 0.164E-03 0.4108257331 0.0164350171 113.9991
|
||
|
|
89 -154.1948086672 0.155E-03 0.4103694171 0.0164335330 117.1002
|
||
|
|
90 -154.1947972667 0.154E-03 0.4103013527 0.0164319563 118.7361
|
||
|
|
95 -154.1947903278 0.151E-03 0.4103296500 0.0164297122 123.3950
|
||
|
|
107 -154.1948189882 0.138E-03 0.4106061758 0.0164308379 125.0279
|
||
|
|
112 -154.1948124454 0.136E-03 0.4106480703 0.0164279541 126.2750
|
||
|
|
115 -154.1948104411 0.142E-03 0.4105756243 0.0164294157 134.5213
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.006023 GB ] [ VIRT MEM : 10.499348 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 483.247087 s ] [ CPU TIME: 33339.279556 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 436233
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.006023 GB ] [ VIRT MEM : 10.499348 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 483.248358 s ] [ CPU TIME: 33339.371434 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 436233
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 44
|
||
|
|
* Number of tasks 544173
|
||
|
|
* Number of fragmented tasks 16952
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 4.848250224851072
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0382755496 0.126E-02 0.4319575134 0.0175597841 33.1147
|
||
|
|
4 -154.0388295062 0.102E-02 0.4314859773 0.0177652751 34.5675
|
||
|
|
5 -154.0381935141 0.998E-03 0.4289710848 0.0176065840 43.1487
|
||
|
|
7 -154.0386625263 0.737E-03 0.4303462728 0.0177405427 46.7517
|
||
|
|
9 -154.0391313440 0.720E-03 0.4344941808 0.0177885184 51.9397
|
||
|
|
12 -154.0388711659 0.480E-03 0.4325667789 0.0177517522 53.0757
|
||
|
|
13 -154.0385268595 0.564E-03 0.4307736570 0.0176858783 56.7197
|
||
|
|
14 -154.0385036333 0.522E-03 0.4307037734 0.0176799290 61.0088
|
||
|
|
16 -154.0383078776 0.503E-03 0.4304701729 0.0176176016 63.2719
|
||
|
|
17 -154.0383377429 0.473E-03 0.4310025040 0.0176131450 65.4178
|
||
|
|
18 -154.0385417114 0.491E-03 0.4325780047 0.0176350164 67.7717
|
||
|
|
19 -154.0385720237 0.465E-03 0.4328281916 0.0176407130 76.7827
|
||
|
|
25 -154.0388542265 0.426E-03 0.4344918211 0.0176814536 82.2676
|
||
|
|
27 -154.0389269672 0.398E-03 0.4348943931 0.0176946905 84.8707
|
||
|
|
28 -154.0389258961 0.383E-03 0.4346568154 0.0177023395 93.0417
|
||
|
|
34 -154.0387390193 0.341E-03 0.4334581658 0.0176736634 99.1510
|
||
|
|
38 -154.0387709428 0.344E-03 0.4335503836 0.0176819211 102.3728
|
||
|
|
41 -154.0385611638 0.336E-03 0.4321189076 0.0176542659 105.3517
|
||
|
|
42 -154.0385471848 0.328E-03 0.4320954325 0.0176525146 114.7253
|
||
|
|
50 -154.0384535682 0.292E-03 0.4311051755 0.0176508064 122.9027
|
||
|
|
56 -154.0384930529 0.271E-03 0.4313697929 0.0176552322 126.7207
|
||
|
|
61 -154.0385988777 0.265E-03 0.4322136032 0.0176679317 128.4087
|
||
|
|
63 -154.0385979365 0.260E-03 0.4321676804 0.0176690306 130.3267
|
||
|
|
67 -154.0385889840 0.253E-03 0.4320019430 0.0176724101 133.0807
|
||
|
|
69 -154.0386177917 0.247E-03 0.4322076266 0.0176775488 135.0430
|
||
|
|
71 -154.0387069413 0.248E-03 0.4327234095 0.0176937155 140.6538
|
||
|
|
78 -154.0386488271 0.224E-03 0.4325133176 0.0176786684 143.4197
|
||
|
|
80 -154.0386555012 0.219E-03 0.4324474514 0.0176820328 146.3615
|
||
|
|
82 -154.0386861921 0.220E-03 0.4326197000 0.0176899194 148.9947
|
||
|
|
84 -154.0387146731 0.216E-03 0.4328154938 0.0176945470 150.2107
|
||
|
|
87 -154.0387024875 0.212E-03 0.4327575041 0.0176924854 155.0177
|
||
|
|
95 -154.0388230230 0.200E-03 0.4336713785 0.0177091572 158.3453
|
||
|
|
97 -154.0387941874 0.197E-03 0.4334914423 0.0177034367 163.8615
|
||
|
|
103 -154.0387745562 0.195E-03 0.4334384630 0.0176990229 165.1047
|
||
|
|
105 -154.0388180881 0.194E-03 0.4337357135 0.0177051659 174.2947
|
||
|
|
113 -154.0387448432 0.184E-03 0.4334229079 0.0176863096 175.3125
|
||
|
|
114 -154.0387343046 0.182E-03 0.4333330323 0.0176850162 176.8447
|
||
|
|
118 -154.0386566523 0.182E-03 0.4328510649 0.0176723577 179.1967
|
||
|
|
122 -154.0386183547 0.181E-03 0.4326587938 0.0176644603 185.0077
|
||
|
|
126 -154.0385910320 0.178E-03 0.4325150215 0.0176578999 189.0958
|
||
|
|
137 -154.0384461372 0.172E-03 0.4314679909 0.0176375344 191.8671
|
||
|
|
138 -154.0384627823 0.172E-03 0.4315818948 0.0176398288 193.2657
|
||
|
|
141 -154.0384970793 0.173E-03 0.4316368204 0.0176516723 196.0928
|
||
|
|
145 -154.0384936985 0.168E-03 0.4316365390 0.0176511510 198.2787
|
||
|
|
149 -154.0385325020 0.166E-03 0.4318870711 0.0176568258 199.8068
|
||
|
|
150 -154.0385274191 0.165E-03 0.4318709683 0.0176551978 201.4046
|
||
|
|
153 -154.0385486807 0.159E-03 0.4319760638 0.0176588895 203.2599
|
||
|
|
155 -154.0385568510 0.157E-03 0.4320267679 0.0176601562 207.5138
|
||
|
|
159 -154.0385722496 0.155E-03 0.4321418468 0.0176628682 210.9186
|
||
|
|
163 -154.0386240171 0.155E-03 0.4322965199 0.0176769113 212.1437
|
||
|
|
167 -154.0386247746 0.153E-03 0.4323163478 0.0176764426 213.6270
|
||
|
|
169 -154.0386422969 0.151E-03 0.4323855328 0.0176807015 214.9070
|
||
|
|
170 -154.0386448474 0.151E-03 0.4324173033 0.0176806968 220.4266
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 622863
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.137221 0.7818193
|
||
|
|
# Total weight 1.137221 1.028419
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.415562 GB ] [ VIRT MEM : 9.858349 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 705.935642 s ] [ CPU TIME: 49110.530808 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 437404
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.415562 GB ] [ VIRT MEM : 9.858349 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 705.936929 s ] [ CPU TIME: 49110.622771 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 437404
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 44
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.598574 0.5893202
|
||
|
|
# Total weight 1.598574 0.7752022
|
||
|
|
* Correlation ratio 0.8592557013388687
|
||
|
|
|
||
|
|
Summary at N_det = 440431
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.11651964 -153.95528331
|
||
|
|
# Excit. (au) 0.00000000 0.16123633
|
||
|
|
# Excit. (eV) 0.00000000 4.38746560
|
||
|
|
# PT2 -0.07829894 0.00013494 -0.08336154 0.00015054
|
||
|
|
# rPT2 -0.07703316 0.00013276 -0.08191325 0.00014793
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19481857 0.00013494 -154.03864485 0.00015054
|
||
|
|
# E+rPT2 -154.19355279 0.00013276 -154.03719656 0.00014793
|
||
|
|
# Excit. (au) 0.00000000 0.00019083 0.15617373 0.00020217
|
||
|
|
# Excit. (eV) 0.00000000 0.00519280 4.24970523 0.00550127
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 440431
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 51606
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.877745273339634E-013
|
||
|
|
E = -154.116519635975
|
||
|
|
Variance = 0.410616877247442
|
||
|
|
PT norm = 0.128186032581649
|
||
|
|
PT2 = -7.829893840586499E-002
|
||
|
|
rPT2 = -7.703315586099022E-002
|
||
|
|
E+PT2 = -154.194818574381 +/- 1.349384593577327E-004
|
||
|
|
E+rPT2 = -154.193552791836 +/- 1.327570409379586E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 6.431787901331553E-011
|
||
|
|
E = -153.955283310551
|
||
|
|
Variance = 0.432417303323152
|
||
|
|
PT norm = 0.132968781256658
|
||
|
|
PT2 = -8.336153686678389E-002
|
||
|
|
rPT2 = -8.191325346920414E-002
|
||
|
|
E+PT2 = -154.038644847418 +/- 1.505438661233758E-004
|
||
|
|
E+rPT2 = -154.037196564021 +/- 1.479283891287232E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.161236325423829 4.38746560409482
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.156173726962910 4.24970522933908
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.156356227815621 4.25467133242958
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.861188611715
|
||
|
|
Vee = 148.842181478373
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.063915717326
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.867099724115
|
||
|
|
Vee = 148.065591925147
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.007652708376
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1035 -154.21122840
|
||
|
|
-0.1450 -154.21024976
|
||
|
|
-0.1490 -154.21042369
|
||
|
|
-0.1738 -154.21029147
|
||
|
|
-0.2430 -154.20791290
|
||
|
|
-0.3055 -154.20720513
|
||
|
|
-0.3531 -154.20626336
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0943 -154.07931490 0.13191350 3.58955066
|
||
|
|
-0.1148 -154.08289246 0.12735730 3.46556990
|
||
|
|
-0.1880 -154.06035160 0.15007210 4.08367132
|
||
|
|
-0.3636 -154.04674829 0.16354318 4.45023843
|
||
|
|
-0.4039 -154.04711203 0.16080087 4.37561625
|
||
|
|
-0.2800 -154.04277821 0.16442692 4.47428619
|
||
|
|
-0.1848 -153.96978762 0.23647573 6.43483501
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 131628
|
||
|
|
* Number of unique alpha determinants 131628
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.344963 GB ] [ VIRT MEM : 9.760532 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 719.690642 s ] [ CPU TIME: 50076.483922 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1062224
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 1.797699142247438
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1162936583 0.000080 0.286E-02 -153.9550621316 0.000119 0.268E-02
|
||
|
|
2 -154.1262087412 0.000002 0.216E-03 -153.9647918390 0.000004 0.438E-03
|
||
|
|
3 -154.1264297945 0.000000 0.383E-04 -153.9651688961 0.000001 0.984E-04
|
||
|
|
4 -154.1264844988 0.000000 0.764E-05 -153.9653804726 0.000001 0.441E-04
|
||
|
|
5 -154.1264975326 0.000000 0.687E-06 -153.9654733887 0.000000 0.750E-05
|
||
|
|
6 -154.1264991630 0.000000 0.117E-06 -153.9654867926 0.000000 0.165E-05
|
||
|
|
7 -154.1264994010 0.000000 0.126E-07 -153.9654894669 0.000000 0.160E-06
|
||
|
|
8 -154.1264994292 0.000000 0.165E-08 -153.9654898027 0.000000 0.196E-07
|
||
|
|
9 -154.1264994327 0.000000 0.170E-09 -153.9654898415 0.000000 0.252E-08
|
||
|
|
10 -154.1264994331 0.000000 0.187E-10 -153.9654898463 0.000000 0.282E-09
|
||
|
|
11 -154.1264994331 0.000000 0.239E-11 -153.9654898468 0.000000 0.399E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.264481 GB ] [ VIRT MEM : 10.818142 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 864.588392 s ] [ CPU TIME: 59815.541526 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.219986 GB ] [ VIRT MEM : 9.630142 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 864.719439 s ] [ CPU TIME: 59820.986272 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1264994331110
|
||
|
|
* S^2 of state 1 0.3387320005776075E-12
|
||
|
|
* Energy of state 2 -153.9654898467777
|
||
|
|
* S^2 of state 2 0.5639812565046300E-10
|
||
|
|
* Saved determinants 1062224
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.598574 0.5893202
|
||
|
|
# Total weight 1.598574 0.8046566
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.038361 GB ] [ VIRT MEM : 9.453106 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 882.772222 s ] [ CPU TIME: 60078.600013 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1053039
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.038361 GB ] [ VIRT MEM : 9.453106 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 882.774932 s ] [ CPU TIME: 60078.795382 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1053039
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 106
|
||
|
|
* PT2 Energy denominator -154.1264994331110
|
||
|
|
* PT2 Energy denominator -153.9654898467777
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.388298 GB ] [ VIRT MEM : 9.804958 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 883.618525 s ] [ CPU TIME: 60132.098606 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1036289
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.388298 GB ] [ VIRT MEM : 9.804958 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 883.621165 s ] [ CPU TIME: 60132.288844 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1036289
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 104
|
||
|
|
* Number of tasks 1195136
|
||
|
|
* Number of fragmented tasks 10819
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 9.445962023101748
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1974225395 0.937E-03 0.3850408894 0.0141053552 72.8631
|
||
|
|
4 -154.1977561637 0.727E-03 0.3876831437 0.0141642348 78.6121
|
||
|
|
5 -154.1975924352 0.632E-03 0.3870785772 0.0141324884 90.6346
|
||
|
|
7 -154.1978395507 0.501E-03 0.3906508143 0.0141278981 95.3271
|
||
|
|
8 -154.1980544360 0.485E-03 0.3925025638 0.0141491619 105.7991
|
||
|
|
9 -154.1975147242 0.608E-03 0.3889910129 0.0140598916 110.3623
|
||
|
|
10 -154.1971724962 0.646E-03 0.3864872034 0.0140090189 118.2420
|
||
|
|
12 -154.1973467208 0.602E-03 0.3884498923 0.0140239426 123.2741
|
||
|
|
13 -154.1970880864 0.612E-03 0.3868800775 0.0139764582 129.9331
|
||
|
|
17 -154.1970118651 0.512E-03 0.3860169066 0.0139839856 133.2941
|
||
|
|
19 -154.1967434781 0.500E-03 0.3843104168 0.0139425648 148.9326
|
||
|
|
20 -154.1968654190 0.493E-03 0.3845762793 0.0139765013 153.2956
|
||
|
|
22 -154.1967473072 0.459E-03 0.3836632739 0.0139587347 160.2601
|
||
|
|
24 -154.1966675244 0.456E-03 0.3830486149 0.0139477309 167.1551
|
||
|
|
27 -154.1966736974 0.413E-03 0.3829889533 0.0139497000 168.2991
|
||
|
|
28 -154.1965365885 0.408E-03 0.3821642792 0.0139264174 172.8452
|
||
|
|
29 -154.1965277911 0.394E-03 0.3821733991 0.0139241738 176.4750
|
||
|
|
30 -154.1965331539 0.380E-03 0.3823864733 0.0139207707 181.8971
|
||
|
|
31 -154.1965403157 0.368E-03 0.3825619901 0.0139176740 187.3434
|
||
|
|
32 -154.1965258291 0.356E-03 0.3823123942 0.0139185992 192.7812
|
||
|
|
33 -154.1965491715 0.334E-03 0.3823641620 0.0139277554 194.4131
|
||
|
|
34 -154.1965327918 0.325E-03 0.3821644814 0.0139273762 197.6401
|
||
|
|
35 -154.1965268092 0.315E-03 0.3820467011 0.0139303529 204.4291
|
||
|
|
38 -154.1966287935 0.310E-03 0.3826186154 0.0139493708 209.5071
|
||
|
|
41 -154.1965927575 0.293E-03 0.3822559441 0.0139462797 227.8212
|
||
|
|
43 -154.1965568898 0.288E-03 0.3819856632 0.0139410504 228.8901
|
||
|
|
47 -154.1965321427 0.279E-03 0.3818118524 0.0139377690 231.0181
|
||
|
|
48 -154.1965210542 0.271E-03 0.3817702072 0.0139359013 234.4181
|
||
|
|
49 -154.1965768544 0.271E-03 0.3820857657 0.0139471200 235.9079
|
||
|
|
50 -154.1965653121 0.266E-03 0.3819566431 0.0139459626 246.8081
|
||
|
|
56 -154.1966892862 0.239E-03 0.3821223285 0.0139850353 248.3352
|
||
|
|
58 -154.1967032600 0.231E-03 0.3821471923 0.0139904016 251.1532
|
||
|
|
61 -154.1968129948 0.234E-03 0.3828047471 0.0140094480 256.9841
|
||
|
|
62 -154.1968315156 0.231E-03 0.3829401102 0.0140116497 260.2902
|
||
|
|
68 -154.1966980746 0.209E-03 0.3820523906 0.0139899125 262.3461
|
||
|
|
69 -154.1967147799 0.207E-03 0.3821915076 0.0139915749 269.6931
|
||
|
|
71 -154.1967491074 0.214E-03 0.3824155322 0.0139968656 280.2057
|
||
|
|
76 -154.1966550629 0.202E-03 0.3815804566 0.0139893251 281.2681
|
||
|
|
78 -154.1966660274 0.198E-03 0.3817092717 0.0139878431 283.5591
|
||
|
|
81 -154.1966517749 0.192E-03 0.3815559839 0.0139869901 286.6581
|
||
|
|
84 -154.1967025578 0.188E-03 0.3818368856 0.0139959261 290.6251
|
||
|
|
85 -154.1967315750 0.186E-03 0.3820577477 0.0139999463 295.5641
|
||
|
|
87 -154.1967172399 0.182E-03 0.3819174401 0.0139983284 297.9201
|
||
|
|
91 -154.1966781375 0.175E-03 0.3815818849 0.0139955366 299.0423
|
||
|
|
93 -154.1967000490 0.172E-03 0.3818189736 0.0139960852 307.8651
|
||
|
|
100 -154.1966884498 0.169E-03 0.3815493343 0.0139993214 309.0471
|
||
|
|
101 -154.1967318465 0.173E-03 0.3818407218 0.0140065550 316.8269
|
||
|
|
105 -154.1966786410 0.165E-03 0.3815610025 0.0139951502 323.6801
|
||
|
|
111 -154.1966430580 0.161E-03 0.3812438046 0.0139918717 327.5594
|
||
|
|
112 -154.1966381039 0.160E-03 0.3811614776 0.0139923677 335.3641
|
||
|
|
113 -154.1966267202 0.159E-03 0.3810793463 0.0139907535 336.8951
|
||
|
|
114 -154.1966262599 0.157E-03 0.3810586107 0.0139913849 341.9377
|
||
|
|
115 -154.1966440741 0.157E-03 0.3812313973 0.0139931138 351.3271
|
||
|
|
120 -154.1966029512 0.154E-03 0.3809873163 0.0139860226 355.8738
|
||
|
|
132 -154.1965821182 0.146E-03 0.3807430576 0.0139862069 359.4421
|
||
|
|
137 -154.1966282574 0.141E-03 0.3811172279 0.0139915066 367.1561
|
||
|
|
145 -154.1965856875 0.135E-03 0.3807702626 0.0139865967 385.9011
|
||
|
|
146 -154.1965812658 0.134E-03 0.3807306655 0.0139860609 390.0816
|
||
|
|
162 -154.1966568944 0.127E-03 0.3814320784 0.0139937025 394.6036
|
||
|
|
169 -154.1966595182 0.124E-03 0.3813475362 0.0139967050 405.4822
|
||
|
|
172 -154.1966043761 0.124E-03 0.3809496956 0.0139894344 407.4905
|
||
|
|
181 -154.1966178634 0.119E-03 0.3810425400 0.0139911424 412.7218
|
||
|
|
182 -154.1966296404 0.119E-03 0.3811030068 0.0139933576 421.8308
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.956585 GB ] [ VIRT MEM : 10.790260 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1309.847315 s ] [ CPU TIME: 90218.266202 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1045322
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.956585 GB ] [ VIRT MEM : 10.790260 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1309.849916 s ] [ CPU TIME: 90218.448552 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1045322
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 105
|
||
|
|
* Number of tasks 1287960
|
||
|
|
* Number of fragmented tasks 19972
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 9.446446973606944
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0439570839 0.890E-03 0.4266738747 0.0158262681 95.5479
|
||
|
|
5 -154.0429935555 0.760E-03 0.4207499637 0.0156519769 99.5905
|
||
|
|
6 -154.0417893509 0.144E-02 0.4148185606 0.0154236241 119.5838
|
||
|
|
7 -154.0416789125 0.121E-02 0.4125986413 0.0154484629 126.9405
|
||
|
|
9 -154.0421585900 0.961E-03 0.4142433985 0.0155789668 131.4956
|
||
|
|
10 -154.0423001593 0.869E-03 0.4147772768 0.0156111056 134.3097
|
||
|
|
11 -154.0423774503 0.816E-03 0.4139513439 0.0156605494 149.3845
|
||
|
|
13 -154.0418123655 0.792E-03 0.4101904387 0.0155658312 151.8700
|
||
|
|
14 -154.0418201876 0.732E-03 0.4094210354 0.0156003383 156.8855
|
||
|
|
15 -154.0420851367 0.707E-03 0.4105457492 0.0156614702 162.4209
|
||
|
|
18 -154.0424893799 0.668E-03 0.4123323244 0.0157494155 167.3426
|
||
|
|
19 -154.0424579710 0.626E-03 0.4124500107 0.0157329697 177.4575
|
||
|
|
20 -154.0424101174 0.595E-03 0.4120602268 0.0157224165 182.6735
|
||
|
|
22 -154.0422164643 0.568E-03 0.4111085464 0.0156802678 202.1085
|
||
|
|
27 -154.0419487288 0.484E-03 0.4093990452 0.0156360360 213.4606
|
||
|
|
29 -154.0420141571 0.452E-03 0.4095361382 0.0156585557 217.2165
|
||
|
|
30 -154.0420958820 0.444E-03 0.4102091626 0.0156670974 234.1470
|
||
|
|
34 -154.0419710270 0.418E-03 0.4098163327 0.0156346052 241.9705
|
||
|
|
35 -154.0420201725 0.408E-03 0.4099252852 0.0156509351 245.2495
|
||
|
|
38 -154.0416812128 0.435E-03 0.4080689659 0.0155835220 250.1165
|
||
|
|
39 -154.0416005831 0.432E-03 0.4075273778 0.0155704617 254.1445
|
||
|
|
40 -154.0416178978 0.421E-03 0.4076456905 0.0155714636 258.0605
|
||
|
|
41 -154.0415804352 0.413E-03 0.4073744274 0.0155638002 269.8388
|
||
|
|
43 -154.0415518541 0.396E-03 0.4071157572 0.0155611677 279.7955
|
||
|
|
45 -154.0415306356 0.377E-03 0.4071162875 0.0155474911 282.4675
|
||
|
|
48 -154.0415930867 0.368E-03 0.4077491641 0.0155501131 284.3135
|
||
|
|
49 -154.0415252564 0.366E-03 0.4072702996 0.0155405553 285.8815
|
||
|
|
50 -154.0415831013 0.366E-03 0.4077566730 0.0155467274 294.4895
|
||
|
|
54 -154.0415784580 0.337E-03 0.4075753495 0.0155459812 298.4848
|
||
|
|
55 -154.0415999263 0.332E-03 0.4076488485 0.0155510823 302.2042
|
||
|
|
58 -154.0415829127 0.317E-03 0.4075989866 0.0155459352 307.3495
|
||
|
|
62 -154.0416588599 0.315E-03 0.4078198834 0.0155688519 310.7195
|
||
|
|
63 -154.0416315741 0.312E-03 0.4075460462 0.0155672189 328.6495
|
||
|
|
70 -154.0416722327 0.301E-03 0.4078416770 0.0155706715 333.0415
|
||
|
|
71 -154.0416215062 0.301E-03 0.4075021411 0.0155625973 334.8795
|
||
|
|
74 -154.0415782859 0.293E-03 0.4071699486 0.0155572723 346.4185
|
||
|
|
77 -154.0415497424 0.288E-03 0.4071232170 0.0155479919 349.1280
|
||
|
|
80 -154.0415084726 0.280E-03 0.4069959636 0.0155368118 355.2245
|
||
|
|
82 -154.0414787096 0.277E-03 0.4069248574 0.0155287505 363.8983
|
||
|
|
86 -154.0415455213 0.260E-03 0.4073881299 0.0155379278 381.0015
|
||
|
|
96 -154.0414442733 0.264E-03 0.4065376803 0.0155278339 384.4545
|
||
|
|
100 -154.0414840219 0.256E-03 0.4068111051 0.0155340467 390.7375
|
||
|
|
101 -154.0414660014 0.254E-03 0.4067172898 0.0155307620 396.7538
|
||
|
|
104 -154.0414885901 0.247E-03 0.4066852660 0.0155404266 404.7531
|
||
|
|
110 -154.0415761050 0.234E-03 0.4070771094 0.0155597156 406.2945
|
||
|
|
111 -154.0415756553 0.231E-03 0.4070368130 0.0155606597 409.9921
|
||
|
|
112 -154.0416038537 0.231E-03 0.4072746796 0.0155634058 412.4927
|
||
|
|
113 -154.0416246910 0.230E-03 0.4074164197 0.0155667226 417.6095
|
||
|
|
114 -154.0416558406 0.230E-03 0.4076377894 0.0155718529 419.7120
|
||
|
|
120 -154.0416283419 0.213E-03 0.4074035999 0.0155694573 441.1355
|
||
|
|
123 -154.0416070546 0.210E-03 0.4073016095 0.0155653703 452.4313
|
||
|
|
129 -154.0416323363 0.202E-03 0.4073182571 0.0155733872 460.3095
|
||
|
|
137 -154.0417366283 0.196E-03 0.4078861236 0.0155928544 468.8347
|
||
|
|
139 -154.0417078813 0.191E-03 0.4077047506 0.0155884203 474.7215
|
||
|
|
142 -154.0417300438 0.188E-03 0.4078646720 0.0155914798 476.8165
|
||
|
|
145 -154.0416994067 0.186E-03 0.4076581025 0.0155861651 481.5195
|
||
|
|
152 -154.0416510102 0.182E-03 0.4072489232 0.0155823674 483.9197
|
||
|
|
153 -154.0416447967 0.181E-03 0.4072061343 0.0155813764 485.9316
|
||
|
|
154 -154.0416066091 0.184E-03 0.4069592950 0.0155750751 494.0525
|
||
|
|
157 -154.0415705618 0.183E-03 0.4067853329 0.0155667700 506.7915
|
||
|
|
162 -154.0416313300 0.181E-03 0.4073394391 0.0155716399 515.0155
|
||
|
|
167 -154.0416417562 0.178E-03 0.4073438804 0.0155753499 517.2775
|
||
|
|
169 -154.0416613100 0.177E-03 0.4074309786 0.0155795283 530.6790
|
||
|
|
174 -154.0416701542 0.173E-03 0.4075183402 0.0155806395 532.4045
|
||
|
|
182 -154.0416864619 0.169E-03 0.4075812430 0.0155845867 540.6485
|
||
|
|
188 -154.0416840504 0.165E-03 0.4075274643 0.0155861815 543.0247
|
||
|
|
191 -154.0416860344 0.164E-03 0.4075202660 0.0155869102 549.3215
|
||
|
|
193 -154.0416732844 0.163E-03 0.4073969476 0.0155858049 557.4665
|
||
|
|
199 -154.0416538073 0.157E-03 0.4073247495 0.0155800654 561.1488
|
||
|
|
205 -154.0416237720 0.156E-03 0.4071671903 0.0155739973 565.7503
|
||
|
|
207 -154.0416080708 0.155E-03 0.4070822226 0.0155710165 572.9153
|
||
|
|
217 -154.0416149654 0.147E-03 0.4071843264 0.0155695524 577.3905
|
||
|
|
218 -154.0416193661 0.147E-03 0.4072422393 0.0155693650 582.3115
|
||
|
|
222 -154.0416283489 0.145E-03 0.4072950277 0.0155710014 585.7986
|
||
|
|
224 -154.0416265646 0.142E-03 0.4072756359 0.0155710467 587.4125
|
||
|
|
227 -154.0416414201 0.140E-03 0.4073254334 0.0155747085 588.6687
|
||
|
|
228 -154.0416458159 0.140E-03 0.4073363235 0.0155759831 591.1541
|
||
|
|
231 -154.0416605186 0.138E-03 0.4074159526 0.0155784980 594.6616
|
||
|
|
232 -154.0416660078 0.138E-03 0.4074716301 0.0155787892 600.5622
|
||
|
|
241 -154.0416497424 0.137E-03 0.4073749616 0.0155761281 604.1568
|
||
|
|
245 -154.0416480447 0.136E-03 0.4073552803 0.0155759574 610.7551
|
||
|
|
247 -154.0416477056 0.135E-03 0.4073295129 0.0155767273 613.6416
|
||
|
|
250 -154.0416395782 0.135E-03 0.4072271053 0.0155773863 615.0170
|
||
|
|
255 -154.0416552900 0.133E-03 0.4073108229 0.0155811191 620.9147
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1502211
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.598574 0.5893202
|
||
|
|
# Total weight 1.598574 0.8046566
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.942078 GB ] [ VIRT MEM : 10.473656 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1936.758946 s ] [ CPU TIME: 134407.266340 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1053039
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.942078 GB ] [ VIRT MEM : 10.473656 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1936.761599 s ] [ CPU TIME: 134407.454804 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1053039
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 106
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9055170 1.104342
|
||
|
|
# Total weight 0.9055170 1.507866
|
||
|
|
* Correlation ratio 0.8741804382035332
|
||
|
|
|
||
|
|
Summary at N_det = 1062224
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.12649943 -153.96548985
|
||
|
|
# Excit. (au) 0.00000000 0.16100959
|
||
|
|
# Excit. (eV) 0.00000000 4.38129572
|
||
|
|
# PT2 -0.07009220 0.00010958 -0.07616267 0.00013288
|
||
|
|
# rPT2 -0.06912511 0.00010807 -0.07499422 0.00013084
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19659164 0.00010958 -154.04165251 0.00013288
|
||
|
|
# E+rPT2 -154.19562454 0.00010807 -154.04048407 0.00013084
|
||
|
|
# Excit. (au) 0.00000000 0.00015497 0.15493912 0.00017224
|
||
|
|
# Excit. (eV) 0.00000000 0.00421695 4.21610993 0.00468683
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 1062224
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 92490
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.387320005776075E-013
|
||
|
|
E = -154.126499433111
|
||
|
|
Variance = 0.380678652022212
|
||
|
|
PT norm = 0.118281237567600
|
||
|
|
PT2 = -7.009220278282721E-002
|
||
|
|
rPT2 = -6.912511128936760E-002
|
||
|
|
E+PT2 = -154.196591635894 +/- 1.095802433204168E-004
|
||
|
|
E+rPT2 = -154.195624544400 +/- 1.080683187844629E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 5.639812565046300E-011
|
||
|
|
E = -153.965489846778
|
||
|
|
Variance = 0.407302024179265
|
||
|
|
PT norm = 0.124821828197705
|
||
|
|
PT2 = -7.616266612814944E-002
|
||
|
|
rPT2 = -7.499421953108433E-002
|
||
|
|
E+PT2 = -154.041652512906 +/- 1.328835040800092E-004
|
||
|
|
E+rPT2 = -154.040484066309 +/- 1.308448769409969E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.161009586333250 4.38129571676700
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.154939122987928 4.21610993088091
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.155140478091539 4.22158908447102
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.886297405239
|
||
|
|
Vee = 148.837816222415
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.083409969673
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.057792110931
|
||
|
|
Vee = 148.188645976659
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.065084507454
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0770 -154.21373397
|
||
|
|
-0.1035 -154.21177948
|
||
|
|
-0.1450 -154.21074522
|
||
|
|
-0.1490 -154.21083411
|
||
|
|
-0.1738 -154.21067660
|
||
|
|
-0.2430 -154.20873823
|
||
|
|
-0.3055 -154.20796898
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0819 -154.07611674 0.13761723 3.74475701
|
||
|
|
-0.0943 -154.07819033 0.13358915 3.63514741
|
||
|
|
-0.1148 -154.08146436 0.12928086 3.51791285
|
||
|
|
-0.1880 -154.06304276 0.14779134 4.02160886
|
||
|
|
-0.3636 -154.04982832 0.16084828 4.37690624
|
||
|
|
-0.4039 -154.04987696 0.15886127 4.32283694
|
||
|
|
-0.2800 -154.05139921 0.15656977 4.26048211
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 282452
|
||
|
|
* Number of unique alpha determinants 282452
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.741489 GB ] [ VIRT MEM : 10.574898 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1986.060952 s ] [ CPU TIME: 137847.992277 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2561426
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 4.231503356248140
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1262991068 0.000078 0.140E-02 -153.9651971217 0.000132 0.173E-02
|
||
|
|
2 -154.1317016243 0.000001 0.207E-03 -153.9716768705 0.000002 0.260E-03
|
||
|
|
3 -154.1318679556 0.000000 0.274E-04 -153.9719048824 0.000001 0.451E-04
|
||
|
|
4 -154.1319191683 0.000000 0.490E-05 -153.9720098514 0.000001 0.196E-04
|
||
|
|
5 -154.1319291205 0.000000 0.393E-06 -153.9720486762 0.000001 0.412E-05
|
||
|
|
6 -154.1319300265 0.000000 0.729E-07 -153.9720557446 0.000000 0.103E-05
|
||
|
|
7 -154.1319301839 0.000000 0.106E-07 -153.9720578016 0.000000 0.166E-06
|
||
|
|
8 -154.1319302107 0.000000 0.163E-08 -153.9720581716 0.000000 0.250E-07
|
||
|
|
9 -154.1319302145 0.000000 0.234E-09 -153.9720582262 0.000000 0.379E-08
|
||
|
|
10 -154.1319302150 0.000000 0.298E-10 -153.9720582342 0.000000 0.541E-09
|
||
|
|
11 -154.1319302150 0.000000 0.321E-11 -153.9720582354 0.000000 0.950E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.417995 GB ] [ VIRT MEM : 13.595028 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2514.697353 s ] [ CPU TIME: 173559.267491 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.898941 GB ] [ VIRT MEM : 10.731247 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2514.994155 s ] [ CPU TIME: 173566.128959 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1319302150403
|
||
|
|
* S^2 of state 1 0.7273722243678708E-12
|
||
|
|
* Energy of state 2 -153.9720582354058
|
||
|
|
* S^2 of state 2 0.1675404181782740E-09
|
||
|
|
* Saved determinants 2561426
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9055170 1.104342
|
||
|
|
# Total weight 0.9055170 1.538330
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.293495 GB ] [ VIRT MEM : 10.133533 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2558.549427 s ] [ CPU TIME: 174114.141567 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2533522
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.293495 GB ] [ VIRT MEM : 10.133533 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2558.555472 s ] [ CPU TIME: 174114.570401 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2533522
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 254
|
||
|
|
* PT2 Energy denominator -154.1319302150403
|
||
|
|
* PT2 Energy denominator -153.9720582354058
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.198647 GB ] [ VIRT MEM : 11.033401 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2561.025201 s ] [ CPU TIME: 174240.322192 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2500490
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.198647 GB ] [ VIRT MEM : 11.033401 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2561.031093 s ] [ CPU TIME: 174240.740153 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2500490
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 251
|
||
|
|
* Number of tasks 2812314
|
||
|
|
* Number of fragmented tasks 11316
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 9.839923382923008
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1969681922 0.353E-02 0.3527217373 0.0129534097 240.5534
|
||
|
|
4 -154.1976871411 0.239E-02 0.3582201529 0.0130333897 251.3406
|
||
|
|
5 -154.1978980882 0.182E-02 0.3611762301 0.0130297935 321.8024
|
||
|
|
7 -154.1978883323 0.129E-02 0.3606612671 0.0130241669 358.7584
|
||
|
|
9 -154.1980138384 0.104E-02 0.3622101217 0.0130161692 364.0214
|
||
|
|
10 -154.1981504395 0.937E-03 0.3629444337 0.0130410305 379.6745
|
||
|
|
11 -154.1981329226 0.790E-03 0.3629769066 0.0130297982 423.7854
|
||
|
|
13 -154.1978635100 0.688E-03 0.3612963157 0.0129854766 439.6242
|
||
|
|
18 -154.1977494590 0.661E-03 0.3615689833 0.0129369508 469.1224
|
||
|
|
19 -154.1978665495 0.636E-03 0.3624831680 0.0129495742 539.4811
|
||
|
|
23 -154.1979896103 0.531E-03 0.3637522856 0.0129474219 570.2624
|
||
|
|
26 -154.1977528936 0.502E-03 0.3623392769 0.0129082011 601.1894
|
||
|
|
28 -154.1977211982 0.438E-03 0.3623135813 0.0128969947 615.1449
|
||
|
|
30 -154.1977363228 0.420E-03 0.3629871233 0.0128820528 647.7704
|
||
|
|
32 -154.1975672835 0.414E-03 0.3619916793 0.0128528854 655.6956
|
||
|
|
34 -154.1976990099 0.392E-03 0.3626404471 0.0128806590 712.1184
|
||
|
|
40 -154.1979289458 0.364E-03 0.3639893694 0.0129201171 759.3911
|
||
|
|
43 -154.1979487907 0.353E-03 0.3640885874 0.0129223263 778.1045
|
||
|
|
47 -154.1977706876 0.324E-03 0.3632544320 0.0128833969 819.1354
|
||
|
|
58 -154.1973970241 0.290E-03 0.3611751903 0.0128134475 888.5615
|
||
|
|
63 -154.1974190112 0.268E-03 0.3613010110 0.0128159816 895.8233
|
||
|
|
68 -154.1974139983 0.256E-03 0.3610781777 0.0128211622 913.3595
|
||
|
|
74 -154.1973298480 0.232E-03 0.3606688827 0.0128035552 944.5715
|
||
|
|
80 -154.1973293952 0.218E-03 0.3607787370 0.0128019761 960.0255
|
||
|
|
91 -154.1974752131 0.217E-03 0.3623985908 0.0128038962 967.9527
|
||
|
|
92 -154.1974898371 0.216E-03 0.3624833916 0.0128065661 1031.4825
|
||
|
|
104 -154.1975012293 0.190E-03 0.3625715253 0.0128061407 1070.4474
|
||
|
|
110 -154.1975563167 0.181E-03 0.3629360385 0.0128135874 1104.5207
|
||
|
|
138 -154.1975617829 0.152E-03 0.3630148216 0.0128123938 1107.7571
|
||
|
|
139 -154.1975772205 0.151E-03 0.3631708595 0.0128135210 1133.6264
|
||
|
|
145 -154.1975908120 0.143E-03 0.3633434360 0.0128130895 1138.5125
|
||
|
|
146 -154.1975957520 0.142E-03 0.3633767208 0.0128140895 1140.5144
|
||
|
|
153 -154.1976611096 0.136E-03 0.3638572213 0.0128237429 1166.8574
|
||
|
|
156 -154.1976662223 0.134E-03 0.3639102003 0.0128239388 1168.8331
|
||
|
|
159 -154.1976860749 0.131E-03 0.3641069109 0.0128255040 1175.1864
|
||
|
|
160 -154.1976785246 0.130E-03 0.3640714778 0.0128239976 1185.0345
|
||
|
|
168 -154.1976805525 0.125E-03 0.3641650309 0.0128223517 1190.0814
|
||
|
|
169 -154.1976926435 0.125E-03 0.3642537840 0.0128242672 1202.4816
|
||
|
|
171 -154.1977571691 0.123E-03 0.3646811182 0.0128343108 1216.3228
|
||
|
|
174 -154.1977289910 0.122E-03 0.3645121644 0.0128297218 1220.5372
|
||
|
|
176 -154.1977536274 0.122E-03 0.3646620756 0.0128339070 1227.3924
|
||
|
|
179 -154.1977209745 0.119E-03 0.3644401705 0.0128290472 1234.0114
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.440563 GB ] [ VIRT MEM : 12.453045 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3805.289111 s ] [ CPU TIME: 261261.522726 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2500166
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.440563 GB ] [ VIRT MEM : 12.453045 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3805.295029 s ] [ CPU TIME: 261261.942519 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2500166
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 251
|
||
|
|
* Number of tasks 2970958
|
||
|
|
* Number of fragmented tasks 22182
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 9.839907366111875
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0442413172 0.209E-02 0.3943729656 0.0144090915 201.0976
|
||
|
|
4 -154.0431463314 0.185E-02 0.3883602698 0.0141973185 264.2458
|
||
|
|
5 -154.0431457164 0.143E-02 0.3886099820 0.0141765362 302.3003
|
||
|
|
6 -154.0423896775 0.134E-02 0.3823701838 0.0141017159 314.7337
|
||
|
|
7 -154.0425073679 0.113E-02 0.3832962994 0.0141196763 319.5107
|
||
|
|
8 -154.0432697794 0.122E-02 0.3881417758 0.0142467968 347.2060
|
||
|
|
9 -154.0438039502 0.123E-02 0.3916891361 0.0143318005 374.4005
|
||
|
|
10 -154.0442122973 0.117E-02 0.3937803118 0.0144109331 420.6696
|
||
|
|
11 -154.0442696870 0.106E-02 0.3934319347 0.0144545773 449.2467
|
||
|
|
14 -154.0440988484 0.844E-03 0.3933365470 0.0143922108 479.1076
|
||
|
|
19 -154.0442119686 0.723E-03 0.3947836986 0.0143879582 505.0166
|
||
|
|
20 -154.0440534390 0.704E-03 0.3937262965 0.0143631567 506.4316
|
||
|
|
21 -154.0439040773 0.686E-03 0.3925865680 0.0143428049 536.2257
|
||
|
|
22 -154.0438179347 0.657E-03 0.3924646612 0.0143146957 551.1736
|
||
|
|
23 -154.0438377226 0.628E-03 0.3924654658 0.0143189845 573.9850
|
||
|
|
24 -154.0438815252 0.603E-03 0.3924556319 0.0143351045 587.8567
|
||
|
|
28 -154.0437610006 0.551E-03 0.3913384247 0.0143262454 611.6566
|
||
|
|
29 -154.0436443060 0.545E-03 0.3906862456 0.0143059526 629.0527
|
||
|
|
30 -154.0435081732 0.532E-03 0.3899292305 0.0142798264 666.1741
|
||
|
|
31 -154.0434746183 0.516E-03 0.3897115738 0.0142740164 670.7106
|
||
|
|
33 -154.0434668886 0.499E-03 0.3900806084 0.0142616280 708.7027
|
||
|
|
35 -154.0435588701 0.457E-03 0.3908690363 0.0142691537 720.2166
|
||
|
|
38 -154.0435094524 0.429E-03 0.3905584465 0.0142592589 732.0827
|
||
|
|
39 -154.0435986999 0.417E-03 0.3909542426 0.0142795345 787.9578
|
||
|
|
48 -154.0439488624 0.351E-03 0.3933130075 0.0143291003 820.0107
|
||
|
|
49 -154.0438925027 0.348E-03 0.3930082825 0.0143180584 852.7146
|
||
|
|
53 -154.0440537347 0.343E-03 0.3939517303 0.0143460237 856.5310
|
||
|
|
55 -154.0438957385 0.348E-03 0.3930655494 0.0143158084 861.2037
|
||
|
|
58 -154.0440418657 0.341E-03 0.3937099513 0.0143484365 896.7348
|
||
|
|
62 -154.0439755330 0.316E-03 0.3934505927 0.0143334436 897.8831
|
||
|
|
63 -154.0440339069 0.316E-03 0.3937477757 0.0143461434 937.3162
|
||
|
|
69 -154.0441535170 0.294E-03 0.3943054211 0.0143694286 940.3311
|
||
|
|
70 -154.0441222269 0.291E-03 0.3940556717 0.0143664937 950.0609
|
||
|
|
75 -154.0440977788 0.280E-03 0.3939293271 0.0143618871 951.3108
|
||
|
|
76 -154.0440602595 0.279E-03 0.3937260596 0.0143543602 969.0506
|
||
|
|
77 -154.0440587278 0.274E-03 0.3937489241 0.0143506998 1000.6631
|
||
|
|
80 -154.0439971930 0.267E-03 0.3934767676 0.0143391078 1014.0661
|
||
|
|
81 -154.0439782233 0.265E-03 0.3933105271 0.0143370265 1018.9309
|
||
|
|
85 -154.0439602487 0.254E-03 0.3932099098 0.0143347903 1024.6446
|
||
|
|
89 -154.0440810835 0.253E-03 0.3939163377 0.0143545663 1082.3709
|
||
|
|
92 -154.0440043314 0.250E-03 0.3934662922 0.0143409398 1087.1548
|
||
|
|
104 -154.0439545652 0.226E-03 0.3931963799 0.0143304643 1097.5943
|
||
|
|
105 -154.0439531655 0.224E-03 0.3931842970 0.0143302522 1155.3966
|
||
|
|
115 -154.0440449543 0.221E-03 0.3937834263 0.0143464193 1171.2331
|
||
|
|
118 -154.0440357955 0.220E-03 0.3938023653 0.0143418772 1173.8800
|
||
|
|
120 -154.0439486524 0.212E-03 0.3931984318 0.0143289487 1242.3388
|
||
|
|
142 -154.0438462000 0.189E-03 0.3925770860 0.0143115936 1251.6007
|
||
|
|
146 -154.0438654128 0.191E-03 0.3927208707 0.0143140997 1273.0630
|
||
|
|
150 -154.0438838880 0.189E-03 0.3926636106 0.0143219617 1286.8246
|
||
|
|
151 -154.0438593915 0.190E-03 0.3924814715 0.0143186972 1314.4600
|
||
|
|
159 -154.0438089731 0.188E-03 0.3921063491 0.0143124356 1323.2476
|
||
|
|
163 -154.0438798190 0.182E-03 0.3926027622 0.0143222104 1336.1191
|
||
|
|
168 -154.0439077787 0.178E-03 0.3927328601 0.0143278487 1338.5026
|
||
|
|
169 -154.0439225996 0.178E-03 0.3927753781 0.0143316851 1361.1903
|
||
|
|
172 -154.0439244997 0.177E-03 0.3927834002 0.0143316325 1369.7509
|
||
|
|
173 -154.0439231442 0.176E-03 0.3927541472 0.0143320914 1373.6877
|
||
|
|
176 -154.0439202043 0.174E-03 0.3926903302 0.0143333115 1381.8048
|
||
|
|
181 -154.0439167701 0.171E-03 0.3926965432 0.0143327520 1406.6024
|
||
|
|
189 -154.0438744353 0.169E-03 0.3922695856 0.0143314614 1416.2027
|
||
|
|
190 -154.0438854373 0.168E-03 0.3923203170 0.0143337409 1436.2067
|
||
|
|
197 -154.0438381760 0.163E-03 0.3920341512 0.0143249703 1443.1380
|
||
|
|
200 -154.0438495565 0.162E-03 0.3920834070 0.0143273321 1444.8817
|
||
|
|
202 -154.0438561830 0.161E-03 0.3921280953 0.0143280158 1457.8155
|
||
|
|
205 -154.0438361343 0.159E-03 0.3919896026 0.0143244604 1480.9450
|
||
|
|
215 -154.0437767085 0.151E-03 0.3917221080 0.0143106543 1486.4456
|
||
|
|
216 -154.0437712555 0.151E-03 0.3917053674 0.0143095501 1497.4880
|
||
|
|
220 -154.0437681547 0.151E-03 0.3916731484 0.0143092363 1499.5486
|
||
|
|
224 -154.0437599183 0.149E-03 0.3915478083 0.0143101762 1522.2107
|
||
|
|
228 -154.0437435434 0.145E-03 0.3914989434 0.0143057712 1543.4108
|
||
|
|
236 -154.0437312982 0.142E-03 0.3913328428 0.0143057389 1551.2056
|
||
|
|
237 -154.0437405638 0.142E-03 0.3913719529 0.0143078875 1561.1796
|
||
|
|
239 -154.0437252267 0.141E-03 0.3912913427 0.0143049638 1564.3811
|
||
|
|
241 -154.0437079410 0.142E-03 0.3911775052 0.0143022036 1569.8229
|
||
|
|
248 -154.0437109658 0.138E-03 0.3912115803 0.0143023506 1576.1686
|
||
|
|
251 -154.0437449543 0.138E-03 0.3913770738 0.0143093843 1579.6246
|
||
|
|
252 -154.0437596075 0.138E-03 0.3914455277 0.0143125162 1585.7166
|
||
|
|
253 -154.0437544560 0.138E-03 0.3913914378 0.0143122881 1594.7969
|
||
|
|
259 -154.0437383030 0.137E-03 0.3913195571 0.0143087378 1597.3728
|
||
|
|
260 -154.0437469746 0.136E-03 0.3913787912 0.0143100263 1601.1929
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 3622403
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9055170 1.104342
|
||
|
|
# Total weight 0.9055170 1.538330
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.486145 GB ] [ VIRT MEM : 12.555817 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5419.385891 s ] [ CPU TIME: 373566.095942 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2533522
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.486145 GB ] [ VIRT MEM : 12.555817 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5419.391852 s ] [ CPU TIME: 373566.517852 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2533522
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 254
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6350707 1.574628
|
||
|
|
# Total weight 0.6350707 2.193431
|
||
|
|
* Correlation ratio 0.8820180509154731
|
||
|
|
|
||
|
|
Summary at N_det = 2561426
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.13193022 -153.97205824
|
||
|
|
# Excit. (au) 0.00000000 0.15987198
|
||
|
|
# Excit. (eV) 0.00000000 4.35033985
|
||
|
|
# PT2 -0.06580317 0.00011913 -0.07168874 0.00013648
|
||
|
|
# rPT2 -0.06496959 0.00011762 -0.07067734 0.00013455
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19773339 0.00011913 -154.04374697 0.00013648
|
||
|
|
# E+rPT2 -154.19689981 0.00011762 -154.04273558 0.00013455
|
||
|
|
# Excit. (au) 0.00000000 0.00016848 0.15398641 0.00018116
|
||
|
|
# Excit. (eV) 0.00000000 0.00458454 4.19018533 0.00492962
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 2561426
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 153900
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.273722243678708E-013
|
||
|
|
E = -154.131930215040
|
||
|
|
Variance = 0.364557577171365
|
||
|
|
PT norm = 0.113270723172466
|
||
|
|
PT2 = -6.580317147596448E-002
|
||
|
|
rPT2 = -6.496959489395994E-002
|
||
|
|
E+PT2 = -154.197733386516 +/- 1.191325329830423E-004
|
||
|
|
E+rPT2 = -154.196899809934 +/- 1.176233946326845E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.675404181782740E-010
|
||
|
|
E = -153.972058235406
|
||
|
|
Variance = 0.391378791176804
|
||
|
|
PT norm = 0.119624522222290
|
||
|
|
PT2 = -7.168873921740669E-002
|
||
|
|
rPT2 = -7.067734455678963E-002
|
||
|
|
E+PT2 = -154.043746974623 +/- 1.364787985138188E-004
|
||
|
|
E+rPT2 = -154.042735579963 +/- 1.345533367242663E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.159871979634488 4.35033984966517
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.153986411893046 4.19018533139350
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.154164229971656 4.19502400966055
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.903199582150
|
||
|
|
Vee = 148.833250142714
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.099447444355
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.146947035620
|
||
|
|
Vee = 148.238716513480
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.097600506694
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0691 -154.21683800
|
||
|
|
-0.0770 -154.21474140
|
||
|
|
-0.1035 -154.21234618
|
||
|
|
-0.1450 -154.21118823
|
||
|
|
-0.1490 -154.21122111
|
||
|
|
-0.1738 -154.21103879
|
||
|
|
-0.2430 -154.20932788
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0750 -154.07959813 0.13723988 3.73448868
|
||
|
|
-0.0819 -154.07741019 0.13733121 3.73697403
|
||
|
|
-0.0943 -154.07822581 0.13412038 3.64960283
|
||
|
|
-0.1148 -154.08088555 0.13030269 3.54571810
|
||
|
|
-0.1880 -154.06482117 0.14639994 3.98374674
|
||
|
|
-0.3636 -154.05204667 0.15899212 4.32639773
|
||
|
|
-0.4039 -154.05190119 0.15742669 4.28380021
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 620026
|
||
|
|
* Number of unique alpha determinants 620026
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.095692 GB ] [ VIRT MEM : 12.614262 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5632.742332 s ] [ CPU TIME: 388317.891263 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 6177440
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 10.02431921288371
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1316854255 0.000088 0.988E-03 -153.9715619640 0.000172 0.151E-02
|
||
|
|
2 -154.1356277336 0.000001 0.939E-04 -153.9773605272 0.000004 0.137E-03
|
||
|
|
3 -154.1357070383 0.000000 0.117E-04 -153.9774914955 0.000001 0.185E-04
|
||
|
|
4 -154.1357282677 0.000000 0.172E-05 -153.9775301807 0.000000 0.676E-05
|
||
|
|
5 -154.1357323183 0.000000 0.164E-06 -153.9775440129 0.000000 0.200E-05
|
||
|
|
6 -154.1357326998 0.000000 0.305E-07 -153.9775477775 0.000000 0.490E-06
|
||
|
|
7 -154.1357327648 0.000000 0.481E-08 -153.9775488884 0.000000 0.954E-07
|
||
|
|
8 -154.1357327777 0.000000 0.867E-09 -153.9775490866 0.000000 0.131E-07
|
||
|
|
9 -154.1357327797 0.000000 0.114E-09 -153.9775491179 0.000000 0.262E-08
|
||
|
|
10 -154.1357327799 0.000000 0.162E-10 -153.9775491229 0.000000 0.412E-09
|
||
|
|
11 -154.1357327799 0.000000 0.221E-11 -153.9775491238 0.000000 0.110E-09
|
||
|
|
12 -154.1357327800 0.000000 0.224E-12 -153.9775491240 0.000000 0.197E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.076500 GB ] [ VIRT MEM : 20.138748 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8200.617438 s ] [ CPU TIME: 562224.756523 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.540951 GB ] [ VIRT MEM : 13.049866 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8201.402634 s ] [ CPU TIME: 562231.785209 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1357327799518
|
||
|
|
* S^2 of state 1 0.1710630158692156E-11
|
||
|
|
* Energy of state 2 -153.9775491239666
|
||
|
|
* S^2 of state 2 0.3729444714249490E-10
|
||
|
|
* Saved determinants 6177440
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6350707 1.574628
|
||
|
|
# Total weight 0.6350707 2.221133
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.570366 GB ] [ VIRT MEM : 13.081146 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8303.184271 s ] [ CPU TIME: 563389.818794 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6083800
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.570366 GB ] [ VIRT MEM : 13.081146 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8303.197769 s ] [ CPU TIME: 563390.788965 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6083800
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1357327799518
|
||
|
|
* PT2 Energy denominator -153.9775491239666
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.661137 GB ] [ VIRT MEM : 15.176380 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8308.344135 s ] [ CPU TIME: 563599.742518 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5960801
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.661137 GB ] [ VIRT MEM : 15.176380 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8308.356725 s ] [ CPU TIME: 563599.755023 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5960801
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 6406129
|
||
|
|
* Number of fragmented tasks 11641
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 10.77810867603868
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1990450195 0.266E-02 0.3554081743 0.0121287497 491.6798
|
||
|
|
4 -154.1990725970 0.180E-02 0.3555812601 0.0121592818 625.1990
|
||
|
|
6 -154.1975815602 0.156E-02 0.3471210584 0.0118909615 724.3532
|
||
|
|
7 -154.1977976577 0.132E-02 0.3484694705 0.0119294995 754.0538
|
||
|
|
8 -154.1983129184 0.131E-02 0.3517119825 0.0120264362 813.3441
|
||
|
|
9 -154.1982243697 0.106E-02 0.3513964033 0.0120111109 889.7829
|
||
|
|
10 -154.1983981824 0.958E-03 0.3521173595 0.0120479815 918.1680
|
||
|
|
12 -154.1984744843 0.861E-03 0.3522623690 0.0120654542 978.4216
|
||
|
|
13 -154.1982046815 0.837E-03 0.3510284190 0.0120051277 997.5942
|
||
|
|
14 -154.1981628423 0.775E-03 0.3506416253 0.0120030249 1036.3058
|
||
|
|
15 -154.1981434144 0.693E-03 0.3505069076 0.0119982264 1077.7118
|
||
|
|
17 -154.1983183983 0.629E-03 0.3513805788 0.0120331835 1105.7438
|
||
|
|
18 -154.1983570796 0.594E-03 0.3512076841 0.0120507439 1143.1756
|
||
|
|
19 -154.1982540795 0.575E-03 0.3509040316 0.0120237642 1181.5530
|
||
|
|
20 -154.1983423689 0.552E-03 0.3518516189 0.0120309773 1312.4083
|
||
|
|
23 -154.1983717847 0.495E-03 0.3516963028 0.0120441608 1319.4727
|
||
|
|
26 -154.1982578927 0.448E-03 0.3509342272 0.0120284850 1370.2566
|
||
|
|
27 -154.1982838010 0.432E-03 0.3512678111 0.0120286492 1396.5399
|
||
|
|
28 -154.1984275482 0.440E-03 0.3523555454 0.0120459679 1436.2509
|
||
|
|
29 -154.1984059257 0.425E-03 0.3523535814 0.0120374381 1478.9014
|
||
|
|
30 -154.1984051320 0.411E-03 0.3521879405 0.0120417887 1496.7573
|
||
|
|
31 -154.1982334654 0.433E-03 0.3511081273 0.0120126078 1527.2572
|
||
|
|
32 -154.1983197334 0.409E-03 0.3515856729 0.0120230988 1535.3018
|
||
|
|
33 -154.1984356265 0.413E-03 0.3523595988 0.0120412803 1588.9014
|
||
|
|
34 -154.1983938616 0.403E-03 0.3520492461 0.0120345293 1648.8797
|
||
|
|
35 -154.1985197868 0.388E-03 0.3526445406 0.0120610383 1654.0067
|
||
|
|
36 -154.1986189017 0.390E-03 0.3531424945 0.0120806211 1719.0308
|
||
|
|
41 -154.1986450001 0.353E-03 0.3529901022 0.0120943412 1770.7412
|
||
|
|
43 -154.1986817656 0.322E-03 0.3532394842 0.0120984198 1850.5878
|
||
|
|
45 -154.1986488236 0.307E-03 0.3529629604 0.0120968742 1880.1406
|
||
|
|
47 -154.1985997402 0.308E-03 0.3526545153 0.0120881866 1926.1222
|
||
|
|
48 -154.1986084422 0.301E-03 0.3525657965 0.0120936682 1928.7578
|
||
|
|
50 -154.1985073468 0.284E-03 0.3519025618 0.0120754179 1973.2858
|
||
|
|
52 -154.1985532544 0.278E-03 0.3521928825 0.0120829410 1977.2532
|
||
|
|
54 -154.1985469137 0.263E-03 0.3520917143 0.0120856014 1999.6511
|
||
|
|
55 -154.1984868218 0.265E-03 0.3516855871 0.0120769542 2011.4307
|
||
|
|
58 -154.1984819078 0.252E-03 0.3517668387 0.0120731982 2047.5978
|
||
|
|
61 -154.1985198430 0.257E-03 0.3523265406 0.0120703748 2071.9302
|
||
|
|
64 -154.1985910014 0.252E-03 0.3528707828 0.0120789557 2073.1669
|
||
|
|
65 -154.1985615788 0.249E-03 0.3526833836 0.0120739893 2105.8384
|
||
|
|
68 -154.1985876919 0.236E-03 0.3525792056 0.0120862532 2156.5528
|
||
|
|
69 -154.1986058718 0.233E-03 0.3527468557 0.0120877789 2159.2056
|
||
|
|
71 -154.1987078886 0.236E-03 0.3535320096 0.0120996492 2160.5523
|
||
|
|
74 -154.1986488167 0.231E-03 0.3531848004 0.0120899151 2222.5127
|
||
|
|
78 -154.1986710317 0.227E-03 0.3532966304 0.0120955049 2234.2832
|
||
|
|
80 -154.1986617133 0.216E-03 0.3531191034 0.0120976634 2261.0957
|
||
|
|
82 -154.1986598990 0.211E-03 0.3532089786 0.0120947972 2268.0290
|
||
|
|
84 -154.1986357384 0.207E-03 0.3530460511 0.0120905851 2312.1680
|
||
|
|
86 -154.1986396249 0.205E-03 0.3532301062 0.0120857899 2349.0427
|
||
|
|
89 -154.1986642991 0.198E-03 0.3534715163 0.0120877715 2358.6954
|
||
|
|
91 -154.1986236978 0.197E-03 0.3531954144 0.0120813582 2373.2178
|
||
|
|
92 -154.1986504566 0.197E-03 0.3534324427 0.0120838643 2405.6997
|
||
|
|
98 -154.1986543347 0.193E-03 0.3534791714 0.0120848231 2409.4838
|
||
|
|
100 -154.1986701603 0.191E-03 0.3535255352 0.0120890125 2412.2097
|
||
|
|
101 -154.1986383374 0.192E-03 0.3533382299 0.0120832742 2434.3247
|
||
|
|
103 -154.1985858677 0.191E-03 0.3530043486 0.0120747455 2455.2835
|
||
|
|
105 -154.1985955591 0.189E-03 0.3530447017 0.0120770599 2459.2730
|
||
|
|
107 -154.1986268453 0.187E-03 0.3531920801 0.0120831156 2466.0617
|
||
|
|
109 -154.1985992322 0.187E-03 0.3528996014 0.0120826473 2516.4028
|
||
|
|
112 -154.1986221466 0.185E-03 0.3529823607 0.0120890283 2571.6844
|
||
|
|
124 -154.1985900893 0.170E-03 0.3528521623 0.0120814294 2584.5722
|
||
|
|
126 -154.1985832489 0.162E-03 0.3527674062 0.0120813195 2606.1511
|
||
|
|
128 -154.1985683593 0.161E-03 0.3527339422 0.0120768302 2613.2037
|
||
|
|
131 -154.1985840667 0.159E-03 0.3528266059 0.0120797972 2624.0474
|
||
|
|
135 -154.1985702065 0.154E-03 0.3527455108 0.0120764757 2636.3803
|
||
|
|
136 -154.1985932949 0.154E-03 0.3528611044 0.0120814337 2638.5669
|
||
|
|
137 -154.1986044320 0.154E-03 0.3529614515 0.0120827296 2693.7378
|
||
|
|
142 -154.1986363393 0.157E-03 0.3532172487 0.0120860964 2694.7959
|
||
|
|
144 -154.1986249242 0.156E-03 0.3531771401 0.0120831574 2700.3419
|
||
|
|
145 -154.1986338078 0.155E-03 0.3532050884 0.0120856811 2718.9197
|
||
|
|
148 -154.1986394189 0.152E-03 0.3532450503 0.0120863612 2721.5262
|
||
|
|
150 -154.1986411602 0.153E-03 0.3532822561 0.0120854871 2728.9655
|
||
|
|
151 -154.1986529396 0.152E-03 0.3533951092 0.0120867943 2737.1538
|
||
|
|
152 -154.1986551364 0.151E-03 0.3533981690 0.0120874302 2776.3807
|
||
|
|
155 -154.1986458667 0.149E-03 0.3533551589 0.0120854497 2794.5613
|
||
|
|
156 -154.1986410044 0.148E-03 0.3533393043 0.0120841401 2812.2659
|
||
|
|
159 -154.1986277976 0.145E-03 0.3531998550 0.0120834361 2817.4881
|
||
|
|
160 -154.1986275938 0.144E-03 0.3532332059 0.0120823767 2819.5450
|
||
|
|
161 -154.1986246574 0.143E-03 0.3532335991 0.0120813569 2827.2382
|
||
|
|
163 -154.1986324743 0.141E-03 0.3532884825 0.0120822756 2853.3314
|
||
|
|
168 -154.1986613058 0.140E-03 0.3535851682 0.0120839633 2854.6348
|
||
|
|
169 -154.1986598654 0.140E-03 0.3535900147 0.0120835459 2861.1448
|
||
|
|
171 -154.1986684330 0.138E-03 0.3536342819 0.0120852877 2884.2025
|
||
|
|
172 -154.1986653636 0.137E-03 0.3535679594 0.0120859676 2899.4921
|
||
|
|
175 -154.1986419087 0.134E-03 0.3533797687 0.0120832602 2906.9441
|
||
|
|
176 -154.1986233574 0.135E-03 0.3532143897 0.0120813588 2916.8644
|
||
|
|
177 -154.1986193937 0.134E-03 0.3532001907 0.0120801756 2931.7375
|
||
|
|
181 -154.1986186732 0.131E-03 0.3531263184 0.0120816726 2943.2373
|
||
|
|
182 -154.1986268667 0.131E-03 0.3531798992 0.0120830359 2945.6325
|
||
|
|
186 -154.1986200365 0.124E-03 0.3531257954 0.0120824433 2953.7951
|
||
|
|
187 -154.1986281400 0.124E-03 0.3531997784 0.0120833708 2973.5583
|
||
|
|
192 -154.1986099272 0.122E-03 0.3530625278 0.0120809595 2994.8509
|
||
|
|
194 -154.1986054758 0.121E-03 0.3530546341 0.0120795143 2996.0568
|
||
|
|
196 -154.1985858083 0.119E-03 0.3529740364 0.0120755375 3006.0511
|
||
|
|
198 -154.1985898985 0.118E-03 0.3529803290 0.0120770934 3030.2593
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.325333 GB ] [ VIRT MEM : 15.667202 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11362.267799 s ] [ CPU TIME: 777506.004641 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6020514
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.325333 GB ] [ VIRT MEM : 15.667202 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11362.280900 s ] [ CPU TIME: 777506.017670 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6020514
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 6698751
|
||
|
|
* Number of fragmented tasks 23749
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 10.78106056444347
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0436675208 0.925E-03 0.3668270953 0.0129213162 542.6063
|
||
|
|
4 -154.0432162698 0.877E-03 0.3638357685 0.0128527669 642.4047
|
||
|
|
5 -154.0446610550 0.171E-02 0.3721489661 0.0131218912 682.0510
|
||
|
|
6 -154.0447717553 0.127E-02 0.3734817627 0.0131305148 777.9210
|
||
|
|
7 -154.0448013596 0.107E-02 0.3737893106 0.0131356014 830.0730
|
||
|
|
8 -154.0449298839 0.933E-03 0.3735509492 0.0131929307 900.7120
|
||
|
|
9 -154.0447514404 0.832E-03 0.3726104790 0.0131683787 980.5111
|
||
|
|
11 -154.0447538377 0.712E-03 0.3727800055 0.0131657215 1000.8001
|
||
|
|
12 -154.0446129664 0.664E-03 0.3712857587 0.0131593643 1039.7209
|
||
|
|
13 -154.0443408544 0.670E-03 0.3697751048 0.0131076085 1097.6182
|
||
|
|
14 -154.0447000361 0.720E-03 0.3717344921 0.0131736982 1160.2752
|
||
|
|
15 -154.0445915034 0.679E-03 0.3709359371 0.0131598550 1173.4120
|
||
|
|
17 -154.0444898195 0.603E-03 0.3707373067 0.0131380618 1250.2713
|
||
|
|
18 -154.0445427436 0.570E-03 0.3709229973 0.0131506978 1260.8230
|
||
|
|
19 -154.0445310412 0.537E-03 0.3708331390 0.0131486089 1363.3400
|
||
|
|
20 -154.0445731347 0.511E-03 0.3710174401 0.0131570771 1383.6765
|
||
|
|
22 -154.0447370941 0.483E-03 0.3719272483 0.0131863665 1407.7090
|
||
|
|
23 -154.0446610612 0.467E-03 0.3718079507 0.0131641655 1485.9271
|
||
|
|
25 -154.0445369150 0.514E-03 0.3713940548 0.0131330325 1500.8010
|
||
|
|
26 -154.0447029892 0.522E-03 0.3722491011 0.0131678563 1506.1690
|
||
|
|
27 -154.0447271079 0.502E-03 0.3725855474 0.0131647113 1546.1721
|
||
|
|
28 -154.0448296648 0.495E-03 0.3735952064 0.0131732156 1596.9787
|
||
|
|
29 -154.0447392474 0.486E-03 0.3730997430 0.0131555695 1606.8907
|
||
|
|
30 -154.0448028568 0.472E-03 0.3732595719 0.0131748445 1691.4323
|
||
|
|
32 -154.0446047435 0.464E-03 0.3721066046 0.0131386219 1797.9566
|
||
|
|
34 -154.0446820853 0.442E-03 0.3729401168 0.0131424686 1809.8432
|
||
|
|
35 -154.0445740185 0.442E-03 0.3721201680 0.0131288504 1892.6871
|
||
|
|
36 -154.0445568773 0.430E-03 0.3718886439 0.0131310367 1903.3830
|
||
|
|
40 -154.0446471318 0.393E-03 0.3728236759 0.0131355880 1914.9062
|
||
|
|
41 -154.0447458380 0.396E-03 0.3733342971 0.0131548365 2013.2766
|
||
|
|
42 -154.0446711099 0.377E-03 0.3728723826 0.0131396498 2032.4268
|
||
|
|
43 -154.0446606970 0.368E-03 0.3728229133 0.0131371145 2130.5381
|
||
|
|
50 -154.0447372933 0.322E-03 0.3731702457 0.0131523967 2175.1981
|
||
|
|
51 -154.0446761362 0.321E-03 0.3728461643 0.0131406040 2214.3690
|
||
|
|
54 -154.0446024461 0.323E-03 0.3723128440 0.0131280188 2257.5504
|
||
|
|
55 -154.0447044212 0.334E-03 0.3726631816 0.0131538026 2282.4682
|
||
|
|
58 -154.0445402673 0.334E-03 0.3716535626 0.0131264634 2287.0803
|
||
|
|
60 -154.0446774801 0.317E-03 0.3723960501 0.0131534110 2360.8861
|
||
|
|
64 -154.0448035710 0.323E-03 0.3730167294 0.0131791524 2381.1626
|
||
|
|
65 -154.0448723075 0.325E-03 0.3733636692 0.0131929705 2387.9381
|
||
|
|
67 -154.0448483192 0.318E-03 0.3733342696 0.0131851323 2395.0071
|
||
|
|
68 -154.0448923064 0.321E-03 0.3736171353 0.0131930399 2427.4807
|
||
|
|
69 -154.0448436030 0.321E-03 0.3733796103 0.0131828771 2446.6582
|
||
|
|
71 -154.0448630571 0.312E-03 0.3736244272 0.0131822044 2481.4626
|
||
|
|
74 -154.0447919641 0.302E-03 0.3733766209 0.0131650419 2509.3495
|
||
|
|
75 -154.0447592541 0.300E-03 0.3732255584 0.0131579460 2530.8541
|
||
|
|
76 -154.0447491526 0.296E-03 0.3732075924 0.0131550451 2565.8127
|
||
|
|
77 -154.0448174509 0.299E-03 0.3736510810 0.0131653141 2584.4675
|
||
|
|
78 -154.0448688369 0.299E-03 0.3739494157 0.0131750105 2635.4775
|
||
|
|
81 -154.0448750020 0.289E-03 0.3740011366 0.0131747859 2636.5721
|
||
|
|
85 -154.0448717178 0.276E-03 0.3740106048 0.0131736507 2664.7005
|
||
|
|
86 -154.0448659977 0.273E-03 0.3739342081 0.0131732543 2691.2055
|
||
|
|
90 -154.0448842300 0.270E-03 0.3739631306 0.0131782131 2720.2265
|
||
|
|
91 -154.0448527488 0.269E-03 0.3737509333 0.0131732106 2722.4201
|
||
|
|
92 -154.0448339563 0.267E-03 0.3735702561 0.0131717095 2784.3120
|
||
|
|
98 -154.0449390837 0.264E-03 0.3742667244 0.0131892134 2801.2740
|
||
|
|
100 -154.0448785833 0.260E-03 0.3738125172 0.0131823123 2825.4715
|
||
|
|
101 -154.0448724094 0.258E-03 0.3736930862 0.0131833977 2846.6244
|
||
|
|
103 -154.0449056881 0.254E-03 0.3738606380 0.0131900613 2928.4051
|
||
|
|
109 -154.0449212456 0.246E-03 0.3739705307 0.0131925208 2954.5451
|
||
|
|
113 -154.0448820172 0.244E-03 0.3739238997 0.0131818485 2976.9646
|
||
|
|
114 -154.0448902615 0.242E-03 0.3739017209 0.0131852509 3010.6381
|
||
|
|
122 -154.0449431764 0.235E-03 0.3741410541 0.0131973108 3026.9874
|
||
|
|
123 -154.0449728987 0.235E-03 0.3742697408 0.0132038438 3078.3440
|
||
|
|
124 -154.0449530071 0.232E-03 0.3741587056 0.0132006512 3111.1443
|
||
|
|
125 -154.0449825175 0.233E-03 0.3742671210 0.0132078200 3142.2588
|
||
|
|
131 -154.0450214160 0.229E-03 0.3744009963 0.0132171359 3156.0607
|
||
|
|
132 -154.0450475600 0.228E-03 0.3745300164 0.0132223254 3185.4981
|
||
|
|
133 -154.0449723192 0.222E-03 0.3739937897 0.0132107281 3187.7529
|
||
|
|
135 -154.0449262136 0.222E-03 0.3737121233 0.0132024925 3198.5103
|
||
|
|
142 -154.0448932076 0.212E-03 0.3735169336 0.0131967578 3214.7276
|
||
|
|
143 -154.0448731579 0.211E-03 0.3733640875 0.0131946321 3226.1944
|
||
|
|
144 -154.0448377684 0.210E-03 0.3732105471 0.0131862956 3233.7900
|
||
|
|
145 -154.0448372907 0.208E-03 0.3732337125 0.0131858822 3264.1248
|
||
|
|
147 -154.0448504406 0.206E-03 0.3733176150 0.0131877111 3270.7007
|
||
|
|
148 -154.0448378298 0.205E-03 0.3732085873 0.0131863063 3285.1644
|
||
|
|
150 -154.0448371769 0.202E-03 0.3732083360 0.0131858691 3290.2474
|
||
|
|
152 -154.0448466348 0.200E-03 0.3731626332 0.0131907915 3337.1944
|
||
|
|
155 -154.0448575628 0.196E-03 0.3731714727 0.0131944860 3344.3078
|
||
|
|
156 -154.0448800727 0.194E-03 0.3733794291 0.0131954733 3354.2978
|
||
|
|
157 -154.0448775317 0.193E-03 0.3733201559 0.0131964531 3359.4746
|
||
|
|
158 -154.0448650435 0.192E-03 0.3732524126 0.0131938741 3377.2390
|
||
|
|
159 -154.0448306397 0.194E-03 0.3730316945 0.0131882170 3383.5939
|
||
|
|
161 -154.0448675011 0.194E-03 0.3732673461 0.0131939084 3391.0182
|
||
|
|
162 -154.0448447488 0.194E-03 0.3731457742 0.0131897590 3413.5307
|
||
|
|
163 -154.0448720049 0.194E-03 0.3732361941 0.0131968676 3415.0954
|
||
|
|
167 -154.0448538252 0.191E-03 0.3731614926 0.0131925887 3433.2578
|
||
|
|
168 -154.0448363386 0.189E-03 0.3730597406 0.0131898689 3437.0731
|
||
|
|
169 -154.0448194789 0.188E-03 0.3729729589 0.0131866131 3444.1736
|
||
|
|
170 -154.0447982238 0.188E-03 0.3728576794 0.0131824078 3460.1232
|
||
|
|
171 -154.0447990522 0.187E-03 0.3728770533 0.0131819694 3464.1761
|
||
|
|
172 -154.0448053441 0.186E-03 0.3729348758 0.0131822590 3487.0540
|
||
|
|
174 -154.0448075788 0.185E-03 0.3730429064 0.0131800097 3504.6409
|
||
|
|
176 -154.0447949597 0.183E-03 0.3729879860 0.0131781938 3518.6212
|
||
|
|
177 -154.0447739178 0.183E-03 0.3728807751 0.0131737964 3534.7578
|
||
|
|
180 -154.0447512915 0.181E-03 0.3727448374 0.0131697784 3538.6573
|
||
|
|
181 -154.0447772171 0.182E-03 0.3729541843 0.0131730097 3544.6121
|
||
|
|
182 -154.0448002725 0.182E-03 0.3731541627 0.0131745796 3595.8258
|
||
|
|
190 -154.0448146346 0.177E-03 0.3732156957 0.0131773620 3620.9452
|
||
|
|
192 -154.0448211582 0.175E-03 0.3732400911 0.0131792100 3627.5319
|
||
|
|
193 -154.0448245116 0.174E-03 0.3732810013 0.0131790812 3636.8534
|
||
|
|
194 -154.0448123934 0.174E-03 0.3732172456 0.0131767937 3649.6371
|
||
|
|
197 -154.0447913380 0.172E-03 0.3730848248 0.0131736900 3673.6113
|
||
|
|
199 -154.0447877055 0.171E-03 0.3730648966 0.0131729670 3683.5046
|
||
|
|
202 -154.0447702278 0.169E-03 0.3729949717 0.0131693892 3688.8350
|
||
|
|
203 -154.0447731331 0.168E-03 0.3729455592 0.0131718791 3705.7411
|
||
|
|
205 -154.0447791446 0.167E-03 0.3730191549 0.0131718382 3714.1493
|
||
|
|
208 -154.0448005537 0.165E-03 0.3732015392 0.0131743023 3719.9729
|
||
|
|
209 -154.0448097318 0.165E-03 0.3732295003 0.0131766763 3731.3651
|
||
|
|
211 -154.0448226683 0.164E-03 0.3732697006 0.0131799557 3732.4679
|
||
|
|
212 -154.0448022709 0.164E-03 0.3731357418 0.0131767041 3739.7217
|
||
|
|
214 -154.0447972022 0.163E-03 0.3730627199 0.0131770309 3752.2043
|
||
|
|
215 -154.0448087781 0.163E-03 0.3731701658 0.0131779652 3757.4301
|
||
|
|
216 -154.0448002648 0.162E-03 0.3731278887 0.0131761835 3764.8890
|
||
|
|
217 -154.0447986684 0.161E-03 0.3731356955 0.0131755603 3788.9691
|
||
|
|
220 -154.0448202316 0.159E-03 0.3733418691 0.0131764429 3814.6509
|
||
|
|
223 -154.0448617945 0.159E-03 0.3736131579 0.0131835933 3818.1045
|
||
|
|
226 -154.0448559895 0.158E-03 0.3735637654 0.0131828732 3834.8675
|
||
|
|
227 -154.0448514886 0.157E-03 0.3735427952 0.0131818214 3851.1723
|
||
|
|
228 -154.0448609551 0.157E-03 0.3735996513 0.0131835154 3857.9999
|
||
|
|
229 -154.0448510334 0.157E-03 0.3735500854 0.0131815875 3864.5900
|
||
|
|
230 -154.0448810976 0.159E-03 0.3737250458 0.0131871518 3894.2932
|
||
|
|
236 -154.0448968627 0.156E-03 0.3737587514 0.0131912764 3904.3770
|
||
|
|
239 -154.0448916771 0.154E-03 0.3736727534 0.0131919165 3934.5440
|
||
|
|
247 -154.0448847133 0.153E-03 0.3737203729 0.0131877148 3937.9561
|
||
|
|
248 -154.0448929501 0.152E-03 0.3737472414 0.0131897927 3956.9818
|
||
|
|
250 -154.0449028234 0.151E-03 0.3737970455 0.0131916007 3970.3109
|
||
|
|
251 -154.0449031359 0.151E-03 0.3738165921 0.0131913275 3971.3124
|
||
|
|
253 -154.0448805259 0.151E-03 0.3736828894 0.0131870840 3976.3728
|
||
|
|
254 -154.0448752733 0.149E-03 0.3736614491 0.0131859604 3993.6920
|
||
|
|
255 -154.0448822569 0.149E-03 0.3737084080 0.0131870883 4007.4741
|
||
|
|
258 -154.0448823673 0.148E-03 0.3737878279 0.0131851779 4053.7443
|
||
|
|
260 -154.0448855018 0.147E-03 0.3737795622 0.0131863769 4054.8734
|
||
|
|
263 -154.0448977540 0.145E-03 0.3738422214 0.0131888460 4072.0240
|
||
|
|
266 -154.0449039829 0.144E-03 0.3738598606 0.0131903175 4074.6182
|
||
|
|
267 -154.0448993410 0.143E-03 0.3738319016 0.0131895786 4084.8306
|
||
|
|
269 -154.0448817710 0.140E-03 0.3738006799 0.0131845190 4091.8779
|
||
|
|
271 -154.0448776558 0.139E-03 0.3737564175 0.0131841577 4105.7431
|
||
|
|
272 -154.0448836930 0.139E-03 0.3737881071 0.0131852248 4115.9852
|
||
|
|
275 -154.0448779586 0.138E-03 0.3737596821 0.0131841527 4130.6747
|
||
|
|
276 -154.0448848920 0.137E-03 0.3737907148 0.0131856247 4145.0412
|
||
|
|
280 -154.0448934237 0.136E-03 0.3738586352 0.0131866912 4160.9087
|
||
|
|
282 -154.0448853186 0.135E-03 0.3738074984 0.0131851385 4174.5616
|
||
|
|
284 -154.0448860781 0.134E-03 0.3738476130 0.0131841424 4179.7528
|
||
|
|
285 -154.0448852403 0.134E-03 0.3738231048 0.0131845630 4199.3337
|
||
|
|
293 -154.0448540119 0.133E-03 0.3736574124 0.0131781554 4210.9753
|
||
|
|
297 -154.0448352401 0.132E-03 0.3735326751 0.0131747742 4233.6285
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 8736219
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6350707 1.574628
|
||
|
|
# Total weight 0.6350707 2.221133
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.448662 GB ] [ VIRT MEM : 13.966473 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15625.042859 s ] [ CPU TIME: 1074664.123593 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6083800
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.448914 GB ] [ VIRT MEM : 13.966473 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15625.055683 s ] [ CPU TIME: 1074664.136333 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6083800
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6279665 1.592442
|
||
|
|
# Total weight 0.6279665 2.246261
|
||
|
|
* Correlation ratio 0.8874134843865823
|
||
|
|
|
||
|
|
Summary at N_det = 6177440
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.13573278 -153.97754912
|
||
|
|
# Excit. (au) 0.00000000 0.15818366
|
||
|
|
# Excit. (eV) 0.00000000 4.30439821
|
||
|
|
# PT2 -0.06285397 0.00011663 -0.06728612 0.00013199
|
||
|
|
# rPT2 -0.06210395 0.00011524 -0.06641116 0.00013028
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19858675 0.00011663 -154.04483524 0.00013199
|
||
|
|
# E+rPT2 -154.19783673 0.00011524 -154.04396029 0.00013028
|
||
|
|
# Excit. (au) 0.00000000 0.00016494 0.15375151 0.00017614
|
||
|
|
# Excit. (eV) 0.00000000 0.00448821 4.18379333 0.00479299
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 6177440
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 270935
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.710630158692156E-012
|
||
|
|
E = -154.135732779952
|
||
|
|
Variance = 0.352954976125140
|
||
|
|
PT norm = 0.109894378307478
|
||
|
|
PT2 = -6.285397039093053E-002
|
||
|
|
rPT2 = -6.210395493880610E-002
|
||
|
|
E+PT2 = -154.198586750343 +/- 1.166291208365065E-004
|
||
|
|
E+rPT2 = -154.197836734891 +/- 1.152374244607483E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 3.729444714249490E-011
|
||
|
|
E = -153.977549123967
|
||
|
|
Variance = 0.373532675101358
|
||
|
|
PT norm = 0.114781419232589
|
||
|
|
PT2 = -6.728611612134792E-002
|
||
|
|
rPT2 = -6.641116403081325E-002
|
||
|
|
E+PT2 = -154.044835240088 +/- 1.319945832985795E-004
|
||
|
|
E+rPT2 = -154.043960287997 +/- 1.302781974636761E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.158183655985169 4.30439820518466
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.153751510254752 4.18379332974219
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.153876446893150 4.18719303016468
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.918056990258
|
||
|
|
Vee = 148.831487305917
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.112265124349
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.207167157168
|
||
|
|
Vee = 148.267932121700
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.123114131461
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0650 -154.21814171
|
||
|
|
-0.0691 -154.21735440
|
||
|
|
-0.0770 -154.21545991
|
||
|
|
-0.1035 -154.21284683
|
||
|
|
-0.1450 -154.21157487
|
||
|
|
-0.1490 -154.21156452
|
||
|
|
-0.1738 -154.21136103
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0707 -154.06302518 0.15511653 4.22093730
|
||
|
|
-0.0750 -154.07104149 0.14631291 3.98137852
|
||
|
|
-0.0819 -154.07394366 0.14151625 3.85085494
|
||
|
|
-0.0943 -154.07637332 0.13647351 3.71363483
|
||
|
|
-0.1148 -154.07948900 0.13208586 3.59424079
|
||
|
|
-0.1880 -154.06576758 0.14579694 3.96733847
|
||
|
|
-0.3636 -154.05358169 0.15777933 4.29339600
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 1242861
|
||
|
|
* Number of unique alpha determinants 1242861
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.986824 GB ] [ VIRT MEM : 19.627460 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16756.719121 s ] [ CPU TIME: 1153027.671320 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 14883125
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 23.40977904945612
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1355588672 0.000096 0.102E-02 -153.9770853149 0.000237 0.153E-02
|
||
|
|
2 -154.1398593133 0.000002 0.106E-03 -153.9833686339 0.000007 0.156E-03
|
||
|
|
3 -154.1399436985 0.000000 0.110E-04 -153.9835086013 0.000001 0.171E-04
|
||
|
|
4 -154.1399627687 0.000000 0.111E-05 -153.9835377790 0.000000 0.296E-05
|
||
|
|
5 -154.1399656983 0.000000 0.144E-06 -153.9835440166 0.000000 0.843E-06
|
||
|
|
6 -154.1399659911 0.000000 0.194E-07 -153.9835455339 0.000000 0.125E-06
|
||
|
|
7 -154.1399660311 0.000000 0.244E-08 -153.9835458516 0.000000 0.308E-07
|
||
|
|
8 -154.1399660369 0.000000 0.351E-09 -153.9835459174 0.000000 0.655E-08
|
||
|
|
9 -154.1399660379 0.000000 0.745E-10 -153.9835459317 0.000000 0.120E-08
|
||
|
|
10 -154.1399660380 0.000000 0.176E-10 -153.9835459344 0.000000 0.244E-09
|
||
|
|
11 -154.1399660381 0.000000 0.430E-11 -153.9835459349 0.000000 0.517E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.938858 GB ] [ VIRT MEM : 36.563488 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29123.822381 s ] [ CPU TIME: 2007713.197061 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.858292 GB ] [ VIRT MEM : 19.486324 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29125.326319 s ] [ CPU TIME: 2007721.141688 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1399660380816
|
||
|
|
* S^2 of state 1 0.1931846858259054E-10
|
||
|
|
* Energy of state 2 -153.9835459349378
|
||
|
|
* S^2 of state 2 0.1036336313585051E-09
|
||
|
|
* Saved determinants 14883125
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6279665 1.592442
|
||
|
|
# Total weight 0.6279665 2.258449
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.563385 GB ] [ VIRT MEM : 15.864319 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29372.896854 s ] [ CPU TIME: 2010430.727093 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 14626865
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.563385 GB ] [ VIRT MEM : 15.864319 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29372.928937 s ] [ CPU TIME: 2010433.000989 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 14626865
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1399660380816
|
||
|
|
* PT2 Energy denominator -153.9835459349378
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.599285 GB ] [ VIRT MEM : 17.914146 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29384.644304 s ] [ CPU TIME: 2011009.893618 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 14255113
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.599285 GB ] [ VIRT MEM : 17.914146 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29384.674157 s ] [ CPU TIME: 2011009.923344 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 14255113
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 14700800
|
||
|
|
* Number of fragmented tasks 11884
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 9.886336764357985
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1984084699 0.239E-02 0.3337547382 0.0110059374 834.1886
|
||
|
|
4 -154.1994650777 0.198E-02 0.3401918333 0.0111957444 981.9247
|
||
|
|
5 -154.1987008885 0.179E-02 0.3357958908 0.0110557419 1081.8791
|
||
|
|
6 -154.1985008378 0.146E-02 0.3333907793 0.0110626273 1212.8770
|
||
|
|
7 -154.1989156727 0.129E-02 0.3361550916 0.0111331382 1330.1547
|
||
|
|
8 -154.1988233769 0.111E-02 0.3353657132 0.0111243394 1422.8934
|
||
|
|
9 -154.1988125765 0.931E-03 0.3350111246 0.0111304907 1602.7626
|
||
|
|
10 -154.1989818328 0.848E-03 0.3355537675 0.0111753643 1604.0743
|
||
|
|
12 -154.1987633039 0.705E-03 0.3336453415 0.0111589763 1739.2992
|
||
|
|
13 -154.1986760797 0.653E-03 0.3330669614 0.0111424543 1804.5690
|
||
|
|
14 -154.1988777061 0.638E-03 0.3343209385 0.0111813185 1856.7296
|
||
|
|
15 -154.1989243845 0.596E-03 0.3344675846 0.0111960313 1956.2238
|
||
|
|
18 -154.1994272746 0.603E-03 0.3375716776 0.0112825177 2066.1249
|
||
|
|
19 -154.1997170191 0.641E-03 0.3393128302 0.0113359723 2225.2022
|
||
|
|
20 -154.1993821255 0.585E-03 0.3373518503 0.0112763959 2253.6436
|
||
|
|
22 -154.1993058987 0.532E-03 0.3367581900 0.0112637669 2353.4905
|
||
|
|
24 -154.1992482334 0.464E-03 0.3365807672 0.0112468013 2399.5569
|
||
|
|
26 -154.1993352347 0.436E-03 0.3373203717 0.0112568125 2402.4347
|
||
|
|
27 -154.1994063900 0.426E-03 0.3376962268 0.0112700348 2516.1628
|
||
|
|
28 -154.1994862999 0.418E-03 0.3380503594 0.0112881197 2646.9769
|
||
|
|
29 -154.1996027445 0.389E-03 0.3389736597 0.0113068677 2756.5511
|
||
|
|
30 -154.1997236600 0.395E-03 0.3397751402 0.0113254884 2809.2921
|
||
|
|
32 -154.1995956911 0.380E-03 0.3390193498 0.0112995659 2876.9820
|
||
|
|
33 -154.1996397898 0.363E-03 0.3393362540 0.0113060640 2894.9537
|
||
|
|
34 -154.1996671825 0.353E-03 0.3397598635 0.0113043876 2944.9426
|
||
|
|
35 -154.1996540283 0.343E-03 0.3395480823 0.0113069520 2989.8516
|
||
|
|
36 -154.1996779571 0.334E-03 0.3395436415 0.0113141149 3024.5149
|
||
|
|
38 -154.1996342229 0.328E-03 0.3393095715 0.0113054791 3129.4381
|
||
|
|
40 -154.1995264968 0.320E-03 0.3384842620 0.0112919254 3150.1295
|
||
|
|
41 -154.1994839206 0.315E-03 0.3380082669 0.0112911657 3258.9290
|
||
|
|
42 -154.1994387284 0.309E-03 0.3376924821 0.0112843649 3270.3417
|
||
|
|
43 -154.1994026051 0.303E-03 0.3375057194 0.0112764760 3382.3533
|
||
|
|
45 -154.1992969671 0.299E-03 0.3366170999 0.0112659071 3398.0444
|
||
|
|
47 -154.1991695994 0.301E-03 0.3358258251 0.0112446150 3489.2516
|
||
|
|
48 -154.1992051921 0.302E-03 0.3360691897 0.0112489138 3502.4629
|
||
|
|
49 -154.1991468888 0.301E-03 0.3358042782 0.0112365835 3522.6496
|
||
|
|
50 -154.1991699800 0.296E-03 0.3359576917 0.0112400234 3562.6743
|
||
|
|
51 -154.1991286546 0.293E-03 0.3357772320 0.0112315703 3574.2836
|
||
|
|
53 -154.1991760210 0.312E-03 0.3359573670 0.0112414877 3625.9587
|
||
|
|
54 -154.1991452233 0.308E-03 0.3357288855 0.0112380318 3629.3376
|
||
|
|
55 -154.1992267854 0.305E-03 0.3362343214 0.0112520035 3680.4596
|
||
|
|
58 -154.1993031879 0.299E-03 0.3367197975 0.0112631415 3706.7591
|
||
|
|
59 -154.1992504246 0.298E-03 0.3362568049 0.0112582311 3712.1457
|
||
|
|
60 -154.1992223004 0.295E-03 0.3361009512 0.0112531699 3736.7557
|
||
|
|
61 -154.1991045358 0.290E-03 0.3353537616 0.0112340271 3764.0096
|
||
|
|
62 -154.1990955080 0.286E-03 0.3353159817 0.0112325369 3783.3576
|
||
|
|
63 -154.1991241608 0.283E-03 0.3355533784 0.0112356487 3836.8894
|
||
|
|
67 -154.1991065056 0.266E-03 0.3354604521 0.0112320333 3978.9466
|
||
|
|
73 -154.1990701057 0.246E-03 0.3352127395 0.0112272998 3992.7684
|
||
|
|
74 -154.1990486084 0.243E-03 0.3351881759 0.0112202700 4040.2849
|
||
|
|
75 -154.1990258106 0.241E-03 0.3350496081 0.0112162262 4043.9978
|
||
|
|
76 -154.1990125205 0.238E-03 0.3349104212 0.0112148348 4071.9003
|
||
|
|
77 -154.1989972251 0.236E-03 0.3348036375 0.0112119022 4097.6187
|
||
|
|
78 -154.1990002981 0.233E-03 0.3347524031 0.0112145100 4154.9990
|
||
|
|
81 -154.1989795362 0.224E-03 0.3345321437 0.0112133404 4230.1186
|
||
|
|
85 -154.1989929140 0.220E-03 0.3347829860 0.0112100516 4254.0732
|
||
|
|
87 -154.1990454428 0.219E-03 0.3351077505 0.0112191439 4290.3829
|
||
|
|
89 -154.1990348361 0.215E-03 0.3349092001 0.0112216014 4355.1988
|
||
|
|
91 -154.1989801002 0.211E-03 0.3346032639 0.0112112581 4385.2209
|
||
|
|
93 -154.1990065323 0.208E-03 0.3348122735 0.0112142587 4404.9267
|
||
|
|
95 -154.1989980682 0.209E-03 0.3347316348 0.0112146090 4429.9836
|
||
|
|
97 -154.1989987485 0.205E-03 0.3348359472 0.0112118130 4464.9459
|
||
|
|
100 -154.1990104868 0.203E-03 0.3348698270 0.0112148266 4472.4080
|
||
|
|
101 -154.1989824713 0.203E-03 0.3346699189 0.0112110720 4475.7013
|
||
|
|
103 -154.1989631075 0.200E-03 0.3344972626 0.0112095520 4576.8494
|
||
|
|
105 -154.1990376409 0.205E-03 0.3349591513 0.0112218623 4601.1057
|
||
|
|
107 -154.1990656245 0.202E-03 0.3351483418 0.0112264367 4624.9938
|
||
|
|
110 -154.1990194819 0.198E-03 0.3349597937 0.0112165686 4677.0076
|
||
|
|
117 -154.1990392795 0.191E-03 0.3351652835 0.0112177662 4713.5230
|
||
|
|
120 -154.1990615970 0.184E-03 0.3352721532 0.0112226053 4726.4739
|
||
|
|
122 -154.1990376228 0.182E-03 0.3351409865 0.0112177839 4746.4468
|
||
|
|
123 -154.1990317751 0.180E-03 0.3350864521 0.0112176820 4765.8064
|
||
|
|
124 -154.1990059984 0.181E-03 0.3349167966 0.0112137131 4784.4943
|
||
|
|
125 -154.1990232330 0.180E-03 0.3350685907 0.0112153652 4847.3851
|
||
|
|
126 -154.1990330745 0.179E-03 0.3351839580 0.0112156043 4860.6517
|
||
|
|
127 -154.1990496027 0.178E-03 0.3352639041 0.0112187330 4869.7376
|
||
|
|
131 -154.1990520198 0.171E-03 0.3352866931 0.0112189721 4878.8596
|
||
|
|
134 -154.1990412676 0.168E-03 0.3352457077 0.0112170923 4901.8767
|
||
|
|
136 -154.1990616172 0.166E-03 0.3353956421 0.0112199608 4926.8300
|
||
|
|
138 -154.1990333134 0.165E-03 0.3352046972 0.0112157938 4950.4577
|
||
|
|
139 -154.1990704070 0.168E-03 0.3354527298 0.0112217310 4989.9071
|
||
|
|
143 -154.1990722469 0.161E-03 0.3354335614 0.0112235662 5032.1836
|
||
|
|
146 -154.1991010507 0.160E-03 0.3356783267 0.0112266371 5059.8484
|
||
|
|
148 -154.1990654940 0.160E-03 0.3354611357 0.0112206293 5101.5748
|
||
|
|
152 -154.1990895453 0.158E-03 0.3357034712 0.0112216709 5178.6996
|
||
|
|
155 -154.1991212148 0.158E-03 0.3358951703 0.0112271117 5181.0047
|
||
|
|
156 -154.1991343447 0.158E-03 0.3359447427 0.0112299972 5196.9520
|
||
|
|
158 -154.1991478212 0.153E-03 0.3361908729 0.0112279987 5208.4787
|
||
|
|
159 -154.1991512190 0.152E-03 0.3361819275 0.0112293869 5240.4581
|
||
|
|
160 -154.1991463686 0.151E-03 0.3361717077 0.0112279500 5246.3805
|
||
|
|
162 -154.1991576979 0.150E-03 0.3362647999 0.0112291044 5258.0284
|
||
|
|
163 -154.1991618101 0.149E-03 0.3363025357 0.0112293851 5263.0132
|
||
|
|
165 -154.1991559299 0.148E-03 0.3363007002 0.0112276154 5298.3780
|
||
|
|
168 -154.1991467173 0.145E-03 0.3363130867 0.0112244032 5325.6677
|
||
|
|
169 -154.1991740814 0.141E-03 0.3364309054 0.0112305461 5339.8425
|
||
|
|
170 -154.1991723172 0.140E-03 0.3364293026 0.0112298728 5362.3876
|
||
|
|
172 -154.1991933910 0.140E-03 0.3365409403 0.0112338562 5434.8969
|
||
|
|
176 -154.1991675871 0.138E-03 0.3363887317 0.0112293256 5447.4869
|
||
|
|
181 -154.1991720980 0.137E-03 0.3363885395 0.0112307881 5460.2636
|
||
|
|
182 -154.1991604628 0.136E-03 0.3363123849 0.0112287616 5475.8602
|
||
|
|
184 -154.1991670111 0.137E-03 0.3363337199 0.0112301834 5478.0453
|
||
|
|
185 -154.1991608680 0.136E-03 0.3363118021 0.0112287256 5482.2435
|
||
|
|
186 -154.1991910417 0.139E-03 0.3364783423 0.0112344011 5518.8850
|
||
|
|
188 -154.1991824192 0.137E-03 0.3364006158 0.0112334436 5526.3058
|
||
|
|
189 -154.1991639148 0.137E-03 0.3362222492 0.0112320667 5539.3700
|
||
|
|
190 -154.1991612053 0.136E-03 0.3361931351 0.0112318031 5549.9941
|
||
|
|
191 -154.1991587096 0.135E-03 0.3361824768 0.0112312468 5554.0289
|
||
|
|
192 -154.1991715458 0.135E-03 0.3362706179 0.0112331328 5555.1329
|
||
|
|
193 -154.1991631935 0.135E-03 0.3362126150 0.0112319426 5571.3987
|
||
|
|
194 -154.1991742699 0.134E-03 0.3363019478 0.0112333739 5649.3661
|
||
|
|
198 -154.1991800474 0.132E-03 0.3363283523 0.0112345960 5674.5230
|
||
|
|
205 -154.1991455841 0.131E-03 0.3360746107 0.0112298140 5676.6797
|
||
|
|
208 -154.1991299717 0.129E-03 0.3359849053 0.0112273635 5694.2733
|
||
|
|
209 -154.1991357422 0.129E-03 0.3360417836 0.0112277121 5718.1027
|
||
|
|
214 -154.1991314422 0.126E-03 0.3360569121 0.0112261116 5731.1097
|
||
|
|
215 -154.1991314208 0.126E-03 0.3360366094 0.0112267282 5750.0996
|
||
|
|
216 -154.1991410390 0.126E-03 0.3361099348 0.0112279590 5767.6706
|
||
|
|
217 -154.1991507592 0.125E-03 0.3361533509 0.0112300209 5787.2730
|
||
|
|
218 -154.1991499762 0.125E-03 0.3361314871 0.0112303590 5838.2287
|
||
|
|
224 -154.1992175642 0.124E-03 0.3366237588 0.0112395185 5848.7949
|
||
|
|
226 -154.1992118183 0.123E-03 0.3365960448 0.0112383280 5880.0007
|
||
|
|
229 -154.1992070809 0.123E-03 0.3365842767 0.0112368958 5883.2106
|
||
|
|
231 -154.1992115012 0.122E-03 0.3365848141 0.0112380441 5897.9740
|
||
|
|
232 -154.1992182721 0.122E-03 0.3366593703 0.0112383131 5922.1216
|
||
|
|
234 -154.1992085606 0.120E-03 0.3365795103 0.0112368601 5929.2258
|
||
|
|
237 -154.1992267432 0.120E-03 0.3367075057 0.0112395241 5933.2162
|
||
|
|
240 -154.1992236686 0.119E-03 0.3366921273 0.0112388975 5953.4490
|
||
|
|
241 -154.1992213841 0.119E-03 0.3366906996 0.0112380478 5995.7887
|
||
|
|
242 -154.1992226310 0.118E-03 0.3366867405 0.0112384425 6036.2469
|
||
|
|
254 -154.1992276208 0.114E-03 0.3366944996 0.0112402144 6045.4475
|
||
|
|
257 -154.1992293469 0.113E-03 0.3366897150 0.0112409708 6061.6479
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.876778 GB ] [ VIRT MEM : 19.386612 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35491.386347 s ] [ CPU TIME: 2437307.996525 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 14519428
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.876778 GB ] [ VIRT MEM : 19.386612 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35491.417470 s ] [ CPU TIME: 2437308.027516 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 14519428
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 15215940
|
||
|
|
* Number of fragmented tasks 24744
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 9.899403071254492
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0438872982 0.193E-02 0.3377887103 0.0116952510 1008.2279
|
||
|
|
4 -154.0432309084 0.147E-02 0.3357040080 0.0115336437 1185.6059
|
||
|
|
5 -154.0447689557 0.192E-02 0.3450994695 0.0118000369 1386.1857
|
||
|
|
6 -154.0446981865 0.157E-02 0.3450600501 0.0117601701 1540.6781
|
||
|
|
7 -154.0445628793 0.131E-02 0.3431418497 0.0117639812 1690.8210
|
||
|
|
8 -154.0449512548 0.124E-02 0.3461191473 0.0118189700 1774.5310
|
||
|
|
9 -154.0456095293 0.129E-02 0.3494976626 0.0119530957 1949.3299
|
||
|
|
10 -154.0464397528 0.139E-02 0.3534762299 0.0121311362 1992.4151
|
||
|
|
11 -154.0457995542 0.142E-02 0.3496515468 0.0120182279 1998.6667
|
||
|
|
12 -154.0458924511 0.129E-02 0.3506605162 0.0120189606 2126.4491
|
||
|
|
13 -154.0458983707 0.119E-02 0.3505473900 0.0120246130 2177.6041
|
||
|
|
14 -154.0459336693 0.111E-02 0.3510068822 0.0120215437 2314.2322
|
||
|
|
15 -154.0459489143 0.103E-02 0.3511365771 0.0120237367 2405.3662
|
||
|
|
16 -154.0462526628 0.101E-02 0.3527542155 0.0120845141 2433.0770
|
||
|
|
17 -154.0460985344 0.960E-03 0.3520020898 0.0120511127 2447.7630
|
||
|
|
18 -154.0461447330 0.914E-03 0.3522739457 0.0120603073 2525.6379
|
||
|
|
19 -154.0459969842 0.877E-03 0.3514804959 0.0120321822 2712.8067
|
||
|
|
20 -154.0459426599 0.833E-03 0.3515446343 0.0120128229 2787.2142
|
||
|
|
21 -154.0461884191 0.830E-03 0.3531567722 0.0120524611 2799.8145
|
||
|
|
22 -154.0461658928 0.795E-03 0.3532822809 0.0120412694 2815.7403
|
||
|
|
23 -154.0462788936 0.767E-03 0.3539858892 0.0120586264 2900.8190
|
||
|
|
24 -154.0464181229 0.748E-03 0.3547867720 0.0120838405 3030.1797
|
||
|
|
26 -154.0466456299 0.716E-03 0.3559757222 0.0121332585 3035.1121
|
||
|
|
27 -154.0466166426 0.690E-03 0.3557323659 0.0121328861 3163.4190
|
||
|
|
28 -154.0466015036 0.664E-03 0.3555263004 0.0121330753 3287.4750
|
||
|
|
29 -154.0465513873 0.643E-03 0.3553693505 0.0121199529 3386.5610
|
||
|
|
30 -154.0465900841 0.622E-03 0.3555264733 0.0121279097 3469.8335
|
||
|
|
31 -154.0464884260 0.605E-03 0.3547449434 0.0121184032 3502.3150
|
||
|
|
32 -154.0463835102 0.595E-03 0.3541687212 0.0120966786 3625.5040
|
||
|
|
34 -154.0462437617 0.569E-03 0.3534927459 0.0120699955 3738.1250
|
||
|
|
35 -154.0461952053 0.554E-03 0.3531616766 0.0120625106 3782.7152
|
||
|
|
36 -154.0463447835 0.559E-03 0.3537784663 0.0120977394 3861.2922
|
||
|
|
37 -154.0464736166 0.559E-03 0.3543351615 0.0121273417 3870.6632
|
||
|
|
38 -154.0463463755 0.559E-03 0.3536677722 0.0121016580 3920.3251
|
||
|
|
39 -154.0463795597 0.570E-03 0.3537729773 0.0121123169 3931.1842
|
||
|
|
40 -154.0463663473 0.555E-03 0.3536601504 0.0121110575 3966.3231
|
||
|
|
41 -154.0464536540 0.549E-03 0.3540264324 0.0121308666 4088.8865
|
||
|
|
42 -154.0465138764 0.539E-03 0.3542115348 0.0121463876 4213.6623
|
||
|
|
43 -154.0464577213 0.510E-03 0.3540518608 0.0121314238 4288.6010
|
||
|
|
44 -154.0464735604 0.498E-03 0.3541555704 0.0121338274 4331.5354
|
||
|
|
45 -154.0464541846 0.487E-03 0.3540090810 0.0121304342 4343.3940
|
||
|
|
47 -154.0462452156 0.467E-03 0.3527520362 0.0120956365 4455.0305
|
||
|
|
48 -154.0462300773 0.458E-03 0.3527606641 0.0120903864 4491.5900
|
||
|
|
49 -154.0462554885 0.449E-03 0.3528008686 0.0120984335 4503.9204
|
||
|
|
50 -154.0461709028 0.446E-03 0.3522396079 0.0120862565 4558.7291
|
||
|
|
51 -154.0461584887 0.438E-03 0.3522127196 0.0120814928 4566.8792
|
||
|
|
52 -154.0461850775 0.430E-03 0.3524587602 0.0120823629 4613.3187
|
||
|
|
53 -154.0461445179 0.422E-03 0.3523294722 0.0120710356 4634.1061
|
||
|
|
54 -154.0461833276 0.416E-03 0.3525637428 0.0120768693 4667.5423
|
||
|
|
55 -154.0462083360 0.409E-03 0.3527738758 0.0120808262 4704.2865
|
||
|
|
56 -154.0462474933 0.403E-03 0.3529920682 0.0120869976 4766.6956
|
||
|
|
58 -154.0462705069 0.391E-03 0.3531654182 0.0120906006 4824.8171
|
||
|
|
60 -154.0463292798 0.374E-03 0.3534983507 0.0120989867 4868.6157
|
||
|
|
61 -154.0463271576 0.368E-03 0.3535274661 0.0120976575 4893.4001
|
||
|
|
62 -154.0463405758 0.362E-03 0.3536258376 0.0120995657 4932.9365
|
||
|
|
63 -154.0463414894 0.357E-03 0.3535204739 0.0121030111 4994.4847
|
||
|
|
65 -154.0463712759 0.362E-03 0.3537999757 0.0121059382 5002.4054
|
||
|
|
67 -154.0463869302 0.351E-03 0.3539138033 0.0121083122 5020.4710
|
||
|
|
68 -154.0463648540 0.346E-03 0.3536975437 0.0121057387 5090.3050
|
||
|
|
69 -154.0464002999 0.341E-03 0.3537828427 0.0121149949 5110.4033
|
||
|
|
71 -154.0464314308 0.335E-03 0.3540409314 0.0121183648 5188.7310
|
||
|
|
73 -154.0465109537 0.332E-03 0.3544684940 0.0121346940 5224.4243
|
||
|
|
74 -154.0464553873 0.332E-03 0.3541899755 0.0121233175 5292.6444
|
||
|
|
76 -154.0464267782 0.323E-03 0.3540833156 0.0121150290 5314.1842
|
||
|
|
77 -154.0464070338 0.320E-03 0.3539360136 0.0121126830 5395.1100
|
||
|
|
78 -154.0464551895 0.319E-03 0.3543601185 0.0121170451 5396.8780
|
||
|
|
79 -154.0464372566 0.316E-03 0.3543354003 0.0121112768 5414.6080
|
||
|
|
80 -154.0463904269 0.315E-03 0.3539709480 0.0121055530 5450.7362
|
||
|
|
81 -154.0463772825 0.311E-03 0.3538801367 0.0121034540 5487.3521
|
||
|
|
82 -154.0463933792 0.308E-03 0.3540129948 0.0121046545 5550.8855
|
||
|
|
84 -154.0464209733 0.302E-03 0.3542985859 0.0121053361 5554.7251
|
||
|
|
85 -154.0463365233 0.296E-03 0.3538802606 0.0120886838 5615.4253
|
||
|
|
86 -154.0463760525 0.295E-03 0.3540769310 0.0120971653 5627.0130
|
||
|
|
87 -154.0463876273 0.292E-03 0.3541395901 0.0120999398 5660.7432
|
||
|
|
88 -154.0463872100 0.289E-03 0.3541350649 0.0120998025 5688.5419
|
||
|
|
89 -154.0463483453 0.288E-03 0.3538755879 0.0120935244 5734.8422
|
||
|
|
91 -154.0463538043 0.283E-03 0.3539201228 0.0120933403 5812.7808
|
||
|
|
92 -154.0463493637 0.280E-03 0.3539324482 0.0120911662 5853.9885
|
||
|
|
93 -154.0463556343 0.277E-03 0.3540178539 0.0120909290 5861.4191
|
||
|
|
96 -154.0462818928 0.269E-03 0.3536692815 0.0120756301 5905.6340
|
||
|
|
97 -154.0462905419 0.266E-03 0.3536659916 0.0120783703 5985.2941
|
||
|
|
100 -154.0462779453 0.260E-03 0.3534843561 0.0120784186 6029.7799
|
||
|
|
103 -154.0463684872 0.258E-03 0.3539826292 0.0120962248 6091.0971
|
||
|
|
104 -154.0463762850 0.256E-03 0.3540559117 0.0120967731 6128.7641
|
||
|
|
105 -154.0464052136 0.255E-03 0.3542785615 0.0121003231 6170.4550
|
||
|
|
109 -154.0463931050 0.244E-03 0.3541301181 0.0121003133 6193.7789
|
||
|
|
110 -154.0463961867 0.242E-03 0.3541806299 0.0120998053 6251.6223
|
||
|
|
112 -154.0464015047 0.238E-03 0.3542073638 0.0121009558 6272.3113
|
||
|
|
113 -154.0463786373 0.237E-03 0.3541900546 0.0120934863 6292.4950
|
||
|
|
115 -154.0464568876 0.239E-03 0.3546400256 0.0121079591 6344.7701
|
||
|
|
117 -154.0464676925 0.235E-03 0.3547461483 0.0121087006 6377.2871
|
||
|
|
119 -154.0464686054 0.232E-03 0.3547886397 0.0121079153 6401.3386
|
||
|
|
120 -154.0464588455 0.230E-03 0.3546987739 0.0121071036 6443.9561
|
||
|
|
121 -154.0464827430 0.227E-03 0.3548225884 0.0121121587 6451.7821
|
||
|
|
122 -154.0464652010 0.226E-03 0.3547527295 0.0121080623 6468.8501
|
||
|
|
124 -154.0464831501 0.222E-03 0.3547684096 0.0121135604 6577.7540
|
||
|
|
128 -154.0465049541 0.216E-03 0.3550018772 0.0121138484 6634.0064
|
||
|
|
131 -154.0465139376 0.212E-03 0.3550596067 0.0121154655 6665.5470
|
||
|
|
132 -154.0465079506 0.210E-03 0.3550010674 0.0121149100 6722.2865
|
||
|
|
135 -154.0464730517 0.204E-03 0.3547038018 0.0121121214 6760.9178
|
||
|
|
136 -154.0464847919 0.203E-03 0.3548323355 0.0121127218 6794.8301
|
||
|
|
139 -154.0465081106 0.202E-03 0.3549872756 0.0121168414 6831.3222
|
||
|
|
140 -154.0465211295 0.201E-03 0.3550377885 0.0121198031 6838.3296
|
||
|
|
141 -154.0465140115 0.199E-03 0.3549822609 0.0121188278 6848.2132
|
||
|
|
143 -154.0464903192 0.198E-03 0.3548702275 0.0121139593 6870.7811
|
||
|
|
145 -154.0464752930 0.197E-03 0.3548818328 0.0121084305 6902.0045
|
||
|
|
146 -154.0464537974 0.197E-03 0.3547606532 0.0121044924 6982.2073
|
||
|
|
150 -154.0464294924 0.194E-03 0.3545814516 0.0121004223 7006.4199
|
||
|
|
151 -154.0464350746 0.193E-03 0.3545899294 0.0121018154 7012.1520
|
||
|
|
152 -154.0464533942 0.193E-03 0.3546715491 0.0121064208 7062.6587
|
||
|
|
153 -154.0464532942 0.192E-03 0.3546299393 0.0121073681 7095.9579
|
||
|
|
155 -154.0464584854 0.189E-03 0.3546654766 0.0121080293 7113.8508
|
||
|
|
156 -154.0464481794 0.188E-03 0.3546631732 0.0121048526 7133.2486
|
||
|
|
157 -154.0464706075 0.188E-03 0.3547474396 0.0121104337 7154.7780
|
||
|
|
158 -154.0464829684 0.187E-03 0.3547828071 0.0121138277 7165.8134
|
||
|
|
159 -154.0464669816 0.187E-03 0.3546961321 0.0121107247 7204.2017
|
||
|
|
160 -154.0464454781 0.187E-03 0.3545946718 0.0121059417 7220.1361
|
||
|
|
161 -154.0464639476 0.187E-03 0.3547508283 0.0121083687 7221.5830
|
||
|
|
162 -154.0464348810 0.188E-03 0.3545564375 0.0121038413 7279.9004
|
||
|
|
165 -154.0463800640 0.186E-03 0.3541442583 0.0120969569 7285.9940
|
||
|
|
167 -154.0464060268 0.185E-03 0.3543516107 0.0121002279 7295.9254
|
||
|
|
168 -154.0463978868 0.184E-03 0.3542866244 0.0120992753 7332.9930
|
||
|
|
169 -154.0463987905 0.183E-03 0.3543048487 0.0120992903 7367.1439
|
||
|
|
170 -154.0463976436 0.182E-03 0.3543215908 0.0120985769 7391.8164
|
||
|
|
171 -154.0464115055 0.181E-03 0.3544246657 0.0121004186 7394.0606
|
||
|
|
172 -154.0464069875 0.180E-03 0.3544293446 0.0120987114 7458.4090
|
||
|
|
173 -154.0464067267 0.179E-03 0.3544454666 0.0120982532 7460.6104
|
||
|
|
175 -154.0464363478 0.179E-03 0.3545935966 0.0121045320 7464.0433
|
||
|
|
176 -154.0464334419 0.178E-03 0.3545672011 0.0121040457 7510.5334
|
||
|
|
177 -154.0464488562 0.177E-03 0.3546408151 0.0121073741 7541.8750
|
||
|
|
181 -154.0464374500 0.174E-03 0.3545966614 0.0121046618 7557.1703
|
||
|
|
182 -154.0464411148 0.171E-03 0.3545705771 0.0121068584 7582.2708
|
||
|
|
183 -154.0464329938 0.170E-03 0.3545187142 0.0121053724 7598.4018
|
||
|
|
184 -154.0464549021 0.170E-03 0.3546335135 0.0121095668 7624.4774
|
||
|
|
188 -154.0464911973 0.168E-03 0.3548357458 0.0121166154 7632.3753
|
||
|
|
189 -154.0464993843 0.167E-03 0.3548894270 0.0121179356 7652.4969
|
||
|
|
190 -154.0464907481 0.167E-03 0.3548076167 0.0121173113 7687.5302
|
||
|
|
191 -154.0464930861 0.166E-03 0.3548057490 0.0121181179 7695.9234
|
||
|
|
192 -154.0464738401 0.166E-03 0.3547013690 0.0121144673 7744.3495
|
||
|
|
194 -154.0464565039 0.167E-03 0.3546094562 0.0121113999 7771.7830
|
||
|
|
195 -154.0464633209 0.166E-03 0.3546658590 0.0121123536 7793.4660
|
||
|
|
197 -154.0464620872 0.164E-03 0.3546279633 0.0121131853 7804.7812
|
||
|
|
198 -154.0464710835 0.164E-03 0.3546892915 0.0121146363 7830.0501
|
||
|
|
199 -154.0464734150 0.163E-03 0.3547372130 0.0121140766 7848.0401
|
||
|
|
201 -154.0464674146 0.161E-03 0.3546917496 0.0121131554 7859.1381
|
||
|
|
203 -154.0464729465 0.160E-03 0.3547212894 0.0121141602 7867.9964
|
||
|
|
204 -154.0464607444 0.160E-03 0.3546645930 0.0121114190 7921.8330
|
||
|
|
207 -154.0464928170 0.160E-03 0.3548296826 0.0121180040 7939.0202
|
||
|
|
208 -154.0464953979 0.159E-03 0.3548489509 0.0121184381 7949.4891
|
||
|
|
210 -154.0464938273 0.158E-03 0.3548567457 0.0121179489 7962.7850
|
||
|
|
213 -154.0464626535 0.157E-03 0.3546592445 0.0121128333 7971.8603
|
||
|
|
214 -154.0464633354 0.156E-03 0.3546490319 0.0121132993 8015.0520
|
||
|
|
216 -154.0464736718 0.156E-03 0.3546720103 0.0121163096 8032.3453
|
||
|
|
217 -154.0464744994 0.155E-03 0.3546804852 0.0121161441 8049.0437
|
||
|
|
218 -154.0464734192 0.154E-03 0.3546653764 0.0121161885 8080.7344
|
||
|
|
220 -154.0464592944 0.153E-03 0.3546063302 0.0121130414 8088.3421
|
||
|
|
221 -154.0464600070 0.153E-03 0.3546280080 0.0121127081 8129.9783
|
||
|
|
223 -154.0464838186 0.150E-03 0.3547007342 0.0121193806 8135.0125
|
||
|
|
224 -154.0464776422 0.149E-03 0.3546794342 0.0121176038 8172.7767
|
||
|
|
227 -154.0464930002 0.148E-03 0.3547894236 0.0121196226 8185.0478
|
||
|
|
228 -154.0464891040 0.147E-03 0.3548170697 0.0121173838 8204.4757
|
||
|
|
229 -154.0465046493 0.148E-03 0.3549603679 0.0121186484 8220.2173
|
||
|
|
230 -154.0464999886 0.147E-03 0.3549130069 0.0121185600 8247.9817
|
||
|
|
231 -154.0465071813 0.147E-03 0.3549473529 0.0121199078 8273.6993
|
||
|
|
232 -154.0465151212 0.146E-03 0.3550361558 0.0121200920 8275.0143
|
||
|
|
234 -154.0465074162 0.145E-03 0.3549977773 0.0121184727 8290.7430
|
||
|
|
235 -154.0464959233 0.145E-03 0.3549009053 0.0121171476 8302.4690
|
||
|
|
236 -154.0465088988 0.145E-03 0.3549841366 0.0121190981 8338.7688
|
||
|
|
240 -154.0464953890 0.143E-03 0.3548487499 0.0121176499 8341.6566
|
||
|
|
241 -154.0465126915 0.143E-03 0.3549511402 0.0121206801 8346.1449
|
||
|
|
242 -154.0465419528 0.146E-03 0.3551333111 0.0121258229 8367.6690
|
||
|
|
243 -154.0465423685 0.145E-03 0.3552380788 0.0121229909 8374.1226
|
||
|
|
244 -154.0465492417 0.144E-03 0.3553043939 0.0121234975 8394.5932
|
||
|
|
247 -154.0465498210 0.143E-03 0.3552858394 0.0121241863 8410.6797
|
||
|
|
248 -154.0465548715 0.143E-03 0.3553426218 0.0121242435 8447.2322
|
||
|
|
250 -154.0465617803 0.142E-03 0.3553759543 0.0121257074 8452.9323
|
||
|
|
251 -154.0465589684 0.141E-03 0.3553548545 0.0121252112 8481.6874
|
||
|
|
252 -154.0465504514 0.141E-03 0.3553237374 0.0121231779 8488.4906
|
||
|
|
253 -154.0465630907 0.141E-03 0.3554226886 0.0121245374 8532.9395
|
||
|
|
256 -154.0465778975 0.140E-03 0.3555494506 0.0121262111 8538.1010
|
||
|
|
257 -154.0465736398 0.140E-03 0.3555172093 0.0121255976 8572.6221
|
||
|
|
259 -154.0465707231 0.140E-03 0.3555116935 0.0121247782 8577.2592
|
||
|
|
260 -154.0465689114 0.139E-03 0.3555023264 0.0121245832 8611.4160
|
||
|
|
262 -154.0465839198 0.139E-03 0.3555962300 0.0121270461 8627.4281
|
||
|
|
263 -154.0465771677 0.139E-03 0.3555788081 0.0121251107 8636.8258
|
||
|
|
264 -154.0465758194 0.138E-03 0.3555490839 0.0121254352 8644.3824
|
||
|
|
265 -154.0465816262 0.138E-03 0.3556024289 0.0121260043 8654.4155
|
||
|
|
266 -154.0465678646 0.138E-03 0.3555270911 0.0121233710 8695.1521
|
||
|
|
268 -154.0465379823 0.139E-03 0.3553684195 0.0121174211 8697.4840
|
||
|
|
269 -154.0465393901 0.139E-03 0.3553905414 0.0121171992 8705.4737
|
||
|
|
270 -154.0465386644 0.138E-03 0.3554028506 0.0121167461 8745.5855
|
||
|
|
271 -154.0465486114 0.138E-03 0.3555006469 0.0121174999 8751.1955
|
||
|
|
272 -154.0465728203 0.139E-03 0.3556377219 0.0121218377 8759.7511
|
||
|
|
273 -154.0465749756 0.138E-03 0.3556667774 0.0121220231 8761.8552
|
||
|
|
275 -154.0465837914 0.138E-03 0.3557769090 0.0121219425 8809.5983
|
||
|
|
276 -154.0465773687 0.137E-03 0.3557412074 0.0121208699 8819.4735
|
||
|
|
278 -154.0465554316 0.137E-03 0.3556028202 0.0121173302 8827.9592
|
||
|
|
279 -154.0465653923 0.137E-03 0.3556382697 0.0121196283 8850.1084
|
||
|
|
281 -154.0465738786 0.137E-03 0.3557272075 0.0121202456 8859.5611
|
||
|
|
283 -154.0465752440 0.136E-03 0.3557406405 0.0121201946 8868.8739
|
||
|
|
284 -154.0465695909 0.135E-03 0.3557025433 0.0121192982 8891.7341
|
||
|
|
287 -154.0465805097 0.134E-03 0.3557936632 0.0121204720 8921.0611
|
||
|
|
289 -154.0465678430 0.133E-03 0.3556878966 0.0121189200 8943.2864
|
||
|
|
290 -154.0465695954 0.132E-03 0.3556940940 0.0121192658 8963.4699
|
||
|
|
291 -154.0465737699 0.132E-03 0.3557270112 0.0121197050 8968.9809
|
||
|
|
292 -154.0465720803 0.132E-03 0.3557266525 0.0121192658 9005.8999
|
||
|
|
296 -154.0465246923 0.132E-03 0.3554438381 0.0121107370 9052.1850
|
||
|
|
297 -154.0465286378 0.132E-03 0.3554585387 0.0121116231 9072.1584
|
||
|
|
300 -154.0465139891 0.132E-03 0.3553849983 0.0121084248 9083.1610
|
||
|
|
302 -154.0465125569 0.131E-03 0.3553765734 0.0121081666 9096.9763
|
||
|
|
303 -154.0465159190 0.131E-03 0.3553644569 0.0121095796 9106.5186
|
||
|
|
304 -154.0465131092 0.130E-03 0.3553154568 0.0121094651 9114.9084
|
||
|
|
306 -154.0465097269 0.129E-03 0.3552963987 0.0121087351 9125.9791
|
||
|
|
307 -154.0465055788 0.129E-03 0.3552868387 0.0121078191 9154.5924
|
||
|
|
308 -154.0465071248 0.128E-03 0.3552729996 0.0121086565 9184.6210
|
||
|
|
309 -154.0465178731 0.128E-03 0.3553149941 0.0121111721 9204.0351
|
||
|
|
312 -154.0465331442 0.127E-03 0.3553987490 0.0121141073 9212.1158
|
||
|
|
313 -154.0465310499 0.127E-03 0.3553811419 0.0121138568 9256.6292
|
||
|
|
316 -154.0465617486 0.127E-03 0.3555472026 0.0121197399 9305.1874
|
||
|
|
320 -154.0465742686 0.126E-03 0.3556039517 0.0121225532 9311.4069
|
||
|
|
321 -154.0465731231 0.125E-03 0.3556213852 0.0121218240 9354.1294
|
||
|
|
324 -154.0465460183 0.124E-03 0.3554753321 0.0121167014 9359.7355
|
||
|
|
325 -154.0465519535 0.123E-03 0.3555097194 0.0121176641 9364.3624
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6279665 1.592442
|
||
|
|
# Total weight 0.6279665 2.258449
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.038158 GB ] [ VIRT MEM : 19.588711 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 44905.072111 s ] [ CPU TIME: 3095486.701662 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 14626865
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.038158 GB ] [ VIRT MEM : 19.588711 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 44905.103843 s ] [ CPU TIME: 3095486.733260 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 14626865
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6549634 1.526803
|
||
|
|
# Total weight 0.6549634 2.165358
|
||
|
|
|
||
|
|
Summary at N_det = 14883125
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.13996604 -153.98354593
|
||
|
|
# Excit. (au) 0.00000000 0.15642010
|
||
|
|
# Excit. (eV) 0.00000000 4.25640947
|
||
|
|
# PT2 -0.05926331 0.00011313 -0.06300898 0.00012260
|
||
|
|
# rPT2 -0.05860454 0.00011188 -0.06225458 0.00012113
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19922935 0.00011313 -154.04655491 0.00012260
|
||
|
|
# E+rPT2 -154.19857058 0.00011188 -154.04580051 0.00012113
|
||
|
|
# Excit. (au) 0.00000000 0.00015999 0.15267444 0.00016682
|
||
|
|
# Excit. (eV) 0.00000000 0.00435367 4.15448464 0.00453954
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 14883125
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 542239
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.931846858259054E-011
|
||
|
|
E = -154.139966038082
|
||
|
|
Variance = 0.336689715029575
|
||
|
|
PT norm = 0.106023444781777
|
||
|
|
PT2 = -5.926330882895491E-002
|
||
|
|
rPT2 = -5.860453693794484E-002
|
||
|
|
E+PT2 = -154.199229346911 +/- 1.131330862759451E-004
|
||
|
|
E+rPT2 = -154.198570575020 +/- 1.118754970752321E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.036336313585051E-010
|
||
|
|
E = -153.983545934938
|
||
|
|
Variance = 0.355532292468667
|
||
|
|
PT norm = 0.110081545475289
|
||
|
|
PT2 = -6.300897587772011E-002
|
||
|
|
rPT2 = -6.225457821987026E-002
|
||
|
|
E+PT2 = -154.046554910815 +/- 1.226027215998582E-004
|
||
|
|
E+rPT2 = -154.045800513158 +/- 1.211348163572711E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.156420103143887 4.25640946932262
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.152674436095122 4.15448463757239
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.152770061861958 4.15708674824289
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.937514815054
|
||
|
|
Vee = 148.831716423204
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.127260573728
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.246608454461
|
||
|
|
Vee = 148.278765812555
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.145724926928
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
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|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0621 -154.21086015
|
||
|
|
-0.0650 -154.21389642
|
||
|
|
-0.0691 -154.21533962
|
||
|
|
-0.0770 -154.21497718
|
||
|
|
-0.1035 -154.21299890
|
||
|
|
-0.1450 -154.21177199
|
||
|
|
-0.1490 -154.21174019
|
||
|
|
=========== ===================
|
||
|
|
|
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|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0664 -154.07336218 0.13749797 3.74151176
|
||
|
|
-0.0707 -154.06832247 0.14557395 3.96127047
|
||
|
|
-0.0750 -154.07097625 0.14436337 3.92832879
|
||
|
|
-0.0819 -154.07299951 0.14197767 3.86341070
|
||
|
|
-0.0943 -154.07534315 0.13765575 3.74580514
|
||
|
|
-0.1148 -154.07845195 0.13332003 3.62782426
|
||
|
|
-0.1880 -154.06652553 0.14521465 3.95149354
|
||
|
|
=========== =================== =================== ===================
|
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|
|
|
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Wall time: 12:29:02
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