5126 lines
270 KiB
Plaintext
5126 lines
270 KiB
Plaintext
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Date: 01/03/2021 20:40:47
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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_CASPT2
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Task server running : tcp://172.28.1.37:41279
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* mo_num 128
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000990 s ] [ CPU TIME: 0.319941 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002333 s ] [ CPU TIME: 0.400436 s ] <<<<< ..
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* N_int 2
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MO map initialized: 34084896
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.017124 s ] [ CPU TIME: 1.287301 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.018609 s ] [ CPU TIME: 1.377146 s ] <<<<< ..
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AO map initialized : 43398586
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.031882 s ] [ CPU TIME: 2.170469 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020195 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.034827 s ] [ CPU TIME: 2.357924 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020233 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.038800 s ] [ CPU TIME: 2.581687 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042508 s ] [ CPU TIME: 2.796309 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020500 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046087 s ] [ CPU TIME: 3.033719 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020500 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046986 s ] [ CPU TIME: 3.095241 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021980 GB ] [ VIRT MEM : 5.080673 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.140601 s ] [ CPU TIME: 7.772120 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022121 GB ] [ VIRT MEM : 5.080673 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.143332 s ] [ CPU TIME: 7.950219 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 5.080673 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.146244 s ] [ CPU TIME: 8.139661 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022144 GB ] [ VIRT MEM : 5.080673 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.148532 s ] [ CPU TIME: 8.288793 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 -0.676938 -0.782757
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C 6.000000 0.000000 -0.676938 0.782757
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C 6.000000 0.000000 0.676938 0.782757
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C 6.000000 0.000000 0.676938 -0.782757
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H 1.000000 0.000000 -1.437981 -1.544163
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H 1.000000 0.000000 -1.437981 1.544163
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H 1.000000 0.000000 1.437981 1.544163
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H 1.000000 0.000000 1.437981 -1.544163
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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 : 252.368665695190 MB
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Number of AO integrals : 22021303
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cpu time : 357.060764000000 s
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wall time : 6.49423789978027 s ( x 54.9811647663971 )
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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 : 0.261131 GB ] [ VIRT MEM : 5.407722 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.585563 s ] [ CPU TIME: 360.657786 s ] <<<<< ..
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Buffers : 73.84235 MB / core
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2.941176 % in 7.91153097152710 s 449.745170593262 MB
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Molecular integrals provided:
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Size of MO map 436.936656951904 MB
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Number of MO integrals: 22367345
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cpu time : 693.193103000000 s
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wall time : 12.5545399188995 s ( x 55.2145365324356 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 1.413643 GB ] [ VIRT MEM : 6.616650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.098011 s ] [ CPU TIME: 1053.498487 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.413643 GB ] [ VIRT MEM : 6.616650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.099234 s ] [ CPU TIME: 1053.583145 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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Read psi_coef 1 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.414471 GB ] [ VIRT MEM : 6.620560 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.105048 s ] [ CPU TIME: 1053.984741 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.414471 GB ] [ VIRT MEM : 6.620560 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.105643 s ] [ CPU TIME: 1054.026332 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.417488 GB ] [ VIRT MEM : 6.620560 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.122889 s ] [ CPU TIME: 1055.217644 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.417561 GB ] [ VIRT MEM : 6.620560 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.147563 s ] [ CPU TIME: 1056.901051 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 1.417561 GB ] [ VIRT MEM : 6.620560 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.148189 s ] [ CPU TIME: 1056.944693 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.418026 GB ] [ VIRT MEM : 6.623547 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.149751 s ] [ CPU TIME: 1057.045720 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 1.432617 GB ] [ VIRT MEM : 6.647007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.152521 s ] [ CPU TIME: 1057.233585 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.432617 GB ] [ VIRT MEM : 6.647007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.153150 s ] [ CPU TIME: 1057.277778 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.432617 GB ] [ VIRT MEM : 6.647007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.160980 s ] [ CPU TIME: 1057.823978 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 1.432617 GB ] [ VIRT MEM : 6.647007 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.161610 s ] [ CPU TIME: 1057.868063 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.338436 GB ] [ VIRT MEM : 8.554241 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.449138 s ] [ CPU TIME: 1127.124397 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.338436 GB ] [ VIRT MEM : 8.554241 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.458266 s ] [ CPU TIME: 1127.149412 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.341442 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.486316 s ] [ CPU TIME: 1128.091365 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.341442 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.486957 s ] [ CPU TIME: 1128.134597 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 3.341900 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.492182 s ] [ CPU TIME: 1128.483003 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 3.341900 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.507381 s ] [ CPU TIME: 1129.484429 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 3.342083 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.527259 s ] [ CPU TIME: 1130.800585 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.342083 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.527873 s ] [ CPU TIME: 1130.841497 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.342083 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.528473 s ] [ CPU TIME: 1130.880947 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 3.342083 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.534239 s ] [ CPU TIME: 1131.261682 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.342083 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.534525 s ] [ CPU TIME: 1131.280746 s ] <<<<< ..
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* Nuclear repulsion energy 98.52346980695194
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.342083 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.535136 s ] [ CPU TIME: 1131.321777 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.347183 GB ] [ VIRT MEM : 8.623447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.543098 s ] [ CPU TIME: 1131.851632 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 3.347183 GB ] [ VIRT MEM : 8.623447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.543693 s ] [ CPU TIME: 1131.891277 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 : 3.347385 GB ] [ VIRT MEM : 8.626434 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.544538 s ] [ CPU TIME: 1131.943193 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.347385 GB ] [ VIRT MEM : 8.626434 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.545564 s ] [ CPU TIME: 1132.012314 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 : 3.347626 GB ] [ VIRT MEM : 8.626434 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.547158 s ] [ CPU TIME: 1132.119437 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.347626 GB ] [ VIRT MEM : 8.626434 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.547710 s ] [ CPU TIME: 1132.156582 s ] <<<<< ..
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* Energy of state 1 -153.6579762865077
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* S^2 of state 1 0.000000000000000
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* Saved determinants 1
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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 : 3.347748 GB ] [ VIRT MEM : 8.631184 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.616590 s ] [ CPU TIME: 1136.835291 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 3.347748 GB ] [ VIRT MEM : 8.631184 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.617216 s ] [ CPU TIME: 1136.879441 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.347748 GB ] [ VIRT MEM : 8.631184 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.618544 s ] [ CPU TIME: 1136.971872 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.347748 GB ] [ VIRT MEM : 8.631184 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.618882 s ] [ CPU TIME: 1136.995723 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.347748 GB ] [ VIRT MEM : 8.631184 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.619152 s ] [ CPU TIME: 1137.014647 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* Number of core MOs 4
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6579762865077
|
||
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of active MOs 124
|
||
|
|
Active MOs:
|
||
|
|
5 6 7 8 9 10
|
||
|
|
11 12 13 14 15 16
|
||
|
|
17 18 19 20 21 22
|
||
|
|
23 24 25 26 27 28
|
||
|
|
29 30 31 32 33 34
|
||
|
|
35 36 37 38 39 40
|
||
|
|
41 42 43 44 45 46
|
||
|
|
47 48 49 50 51 52
|
||
|
|
53 54 55 56 57 58
|
||
|
|
59 60 61 62 63 64
|
||
|
|
65 66 67 68 69 70
|
||
|
|
71 72 73 74 75 76
|
||
|
|
77 78 79 80 81 82
|
||
|
|
83 84 85 86 87 88
|
||
|
|
89 90 91 92 93 94
|
||
|
|
95 96 97 98 99 100
|
||
|
|
101 102 103 104 105 106
|
||
|
|
107 108 109 110 111 112
|
||
|
|
113 114 115 116 117 118
|
||
|
|
119 120 121 122 123 124
|
||
|
|
125 126 127 128
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.349285 GB ] [ VIRT MEM : 8.641907 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.674875 s ] [ CPU TIME: 1140.278005 s ] <<<<< ..
|
||
|
|
|
||
|
|
n_d = 4
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.349636 GB ] [ VIRT MEM : 8.641907 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.653186 s ] [ CPU TIME: 1152.157382 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.350300 GB ] [ VIRT MEM : 8.641907 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.659154 s ] [ CPU TIME: 1152.573514 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Saved determinants 10
|
||
|
|
* Number of unique beta determinants 6
|
||
|
|
* Number of unique alpha determinants 6
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.350334 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.724775 s ] [ CPU TIME: 1157.153044 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio -0.3911327432506301E-02
|
||
|
|
|
||
|
|
Summary at N_det = 10
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.65797629
|
||
|
|
# PT2 -0.77804447 0.00000000
|
||
|
|
# rPT2 -0.51970584 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.43602076 0.00000000
|
||
|
|
# E+rPT2 -154.17768212 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 10
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 5
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -153.657976286508
|
||
|
|
Variance = 1.65547620500476
|
||
|
|
PT norm = 0.705043452491484
|
||
|
|
PT2 = -0.778044474140108
|
||
|
|
rPT2 = -0.519705837788160
|
||
|
|
E+PT2 = -154.436020760648 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.177682124296 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.350334 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.726459 s ] [ CPU TIME: 1157.271688 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 = 98.5234698069519
|
||
|
|
Ven = -554.835564394119
|
||
|
|
Vee = 149.104239085098
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.549879215561
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.351768 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.753136 s ] [ CPU TIME: 1159.150874 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.351768 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.756042 s ] [ CPU TIME: 1159.347394 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.351768 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.759238 s ] [ CPU TIME: 1159.564444 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.352005 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.807008 s ] [ CPU TIME: 1162.886125 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7177327596486
|
||
|
|
* S^2 of state 1 0.6092670080916995E-17
|
||
|
|
* Saved determinants 10
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 6
|
||
|
|
* Number of unique alpha determinants 6
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.352177 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.045345 s ] [ CPU TIME: 1177.983698 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.352177 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.045655 s ] [ CPU TIME: 1178.005990 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7177327596486
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.355698 GB ] [ VIRT MEM : 8.644901 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.052619 s ] [ CPU TIME: 1178.492103 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.355698 GB ] [ VIRT MEM : 8.644901 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.052908 s ] [ CPU TIME: 1178.512832 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 10
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8934202417731286E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
9 -154.3559028476 0.00 1.5531547619 0.2983361412 0.4227
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 10
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.359093 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.615609 s ] [ CPU TIME: 1204.226519 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.359093 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.615900 s ] [ CPU TIME: 1204.247454 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.1051079024187696
|
||
|
|
|
||
|
|
Summary at N_det = 10
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.71773276
|
||
|
|
# PT2 -0.63817009 0.00000000
|
||
|
|
# rPT2 -0.49152917 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.35590285 0.00000000
|
||
|
|
# E+rPT2 -154.20926193 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 10
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 5
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 6.092670080916995E-018
|
||
|
|
E = -153.717732759649
|
||
|
|
Variance = 1.55315476190572
|
||
|
|
PT norm = 0.546201557278497
|
||
|
|
PT2 = -0.638170087950638
|
||
|
|
rPT2 = -0.491529171616412
|
||
|
|
E+PT2 = -154.355902847599 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.209261931265 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -554.955657356963
|
||
|
|
Vee = 149.060269449190
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.654185341173
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5197 -154.76015735
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.359112 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.654165 s ] [ CPU TIME: 1206.876995 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7438526022563
|
||
|
|
* S^2 of state 1 0.3560450994733406E-17
|
||
|
|
* Saved determinants 21
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 11
|
||
|
|
* Number of unique alpha determinants 11
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.359287 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.697004 s ] [ CPU TIME: 1209.826914 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 21
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.359287 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.697290 s ] [ CPU TIME: 1209.847982 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 21
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7438526022563
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.359287 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.701528 s ] [ CPU TIME: 1210.143340 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 21
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.359287 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.701811 s ] [ CPU TIME: 1210.163738 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 21
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 21
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.9053337089717388E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
20 -154.3318401477 0.00 1.4930022314 0.2607314526 0.4920
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 21
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.359505 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.211613 s ] [ CPU TIME: 1231.561522 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 21
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.359505 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.211897 s ] [ CPU TIME: 1231.581300 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 21
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.1523914506712681
|
||
|
|
|
||
|
|
Summary at N_det = 21
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.74385260
|
||
|
|
# PT2 -0.58798755 0.00000000
|
||
|
|
# rPT2 -0.46638604 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.33184015 0.00000000
|
||
|
|
# E+rPT2 -154.21023864 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 21
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 11
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.560450994733406E-018
|
||
|
|
E = -153.743852602256
|
||
|
|
Variance = 1.49300223136543
|
||
|
|
PT norm = 0.510618695881344
|
||
|
|
PT2 = -0.587987545459753
|
||
|
|
rPT2 = -0.466386036657383
|
||
|
|
E+PT2 = -154.331840147716 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.210238638914 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -555.001849416132
|
||
|
|
Vee = 149.029316068609
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.705210938315
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4915 -154.22835582
|
||
|
|
-0.5197 -154.50483213
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.361179 GB ] [ VIRT MEM : 8.789585 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.255704 s ] [ CPU TIME: 1234.501397 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7572894086265
|
||
|
|
* S^2 of state 1 -0.1772964159397890E-17
|
||
|
|
* Saved determinants 43
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 23
|
||
|
|
* Number of unique alpha determinants 23
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.361320 GB ] [ VIRT MEM : 8.789585 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.313145 s ] [ CPU TIME: 1238.483467 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 43
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.361320 GB ] [ VIRT MEM : 8.789585 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.313441 s ] [ CPU TIME: 1238.504144 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 43
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7572894086265
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.361320 GB ] [ VIRT MEM : 8.789585 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.317914 s ] [ CPU TIME: 1238.821231 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 43
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.361320 GB ] [ VIRT MEM : 8.789585 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.318188 s ] [ CPU TIME: 1238.841132 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 43
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 43
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.9291606433689594E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
42 -154.3239507373 0.00 1.4663386520 0.2442137863 0.5259
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 43
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.361591 GB ] [ VIRT MEM : 8.789585 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.862563 s ] [ CPU TIME: 1267.627876 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 43
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.361591 GB ] [ VIRT MEM : 8.789585 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.862850 s ] [ CPU TIME: 1267.647238 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 43
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.1760155622667268
|
||
|
|
|
||
|
|
Summary at N_det = 43
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.75728941
|
||
|
|
# PT2 -0.56666133 0.00000000
|
||
|
|
# rPT2 -0.45543727 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.32395074 0.00000000
|
||
|
|
# E+rPT2 -154.21272668 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 43
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 18
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -1.772964159397890E-018
|
||
|
|
E = -153.757289408626
|
||
|
|
Variance = 1.46633865200277
|
||
|
|
PT norm = 0.494179912846110
|
||
|
|
PT2 = -0.566661328632615
|
||
|
|
rPT2 = -0.455437268811883
|
||
|
|
E+PT2 = -154.323950737259 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.212726677438 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -554.998500843509
|
||
|
|
Vee = 149.007479727144
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.710261900787
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4664 -154.31622193
|
||
|
|
-0.4915 -154.25129186
|
||
|
|
-0.5197 -154.45118513
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.362709 GB ] [ VIRT MEM : 8.797543 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.917680 s ] [ CPU TIME: 1271.315163 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7767827014573
|
||
|
|
* S^2 of state 1 -0.2160379585874552E-17
|
||
|
|
* Saved determinants 89
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 45
|
||
|
|
* Number of unique alpha determinants 45
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.362812 GB ] [ VIRT MEM : 8.797543 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.965462 s ] [ CPU TIME: 1274.618096 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 89
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.362812 GB ] [ VIRT MEM : 8.797543 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.965742 s ] [ CPU TIME: 1274.639591 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 89
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7767827014573
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.362812 GB ] [ VIRT MEM : 8.797543 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.969729 s ] [ CPU TIME: 1274.921126 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 89
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.362812 GB ] [ VIRT MEM : 8.797543 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.970010 s ] [ CPU TIME: 1274.941542 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 89
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 89
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.9789805971086024E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
86 -154.3113262721 0.00 1.4233617624 0.2217489136 0.9928
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 89
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.363819 GB ] [ VIRT MEM : 8.797543 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.980671 s ] [ CPU TIME: 1335.381669 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 89
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.363819 GB ] [ VIRT MEM : 8.797543 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.980958 s ] [ CPU TIME: 1335.402101 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 89
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.2106811683380764
|
||
|
|
|
||
|
|
Summary at N_det = 89
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.77678270
|
||
|
|
# PT2 -0.53454357 0.00000000
|
||
|
|
# rPT2 -0.43752326 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.31132627 0.00000000
|
||
|
|
# E+rPT2 -154.21430596 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 89
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 29
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -2.160379585874552E-018
|
||
|
|
E = -153.776782701457
|
||
|
|
Variance = 1.42336176238683
|
||
|
|
PT norm = 0.470902233625405
|
||
|
|
PT2 = -0.534543570609464
|
||
|
|
rPT2 = -0.437523262467874
|
||
|
|
E+PT2 = -154.311326272067 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.214305963925 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -554.993523041279
|
||
|
|
Vee = 148.974893491446
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.718377041424
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4554 -154.25287771
|
||
|
|
-0.4664 -154.27393486
|
||
|
|
-0.4915 -154.25657657
|
||
|
|
-0.5197 -154.39963594
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.371433 GB ] [ VIRT MEM : 8.809364 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25.032576 s ] [ CPU TIME: 1338.876969 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.8027580938684
|
||
|
|
* S^2 of state 1 0.3038616474329758E-17
|
||
|
|
* Saved determinants 179
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 83
|
||
|
|
* Number of unique alpha determinants 83
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.371494 GB ] [ VIRT MEM : 8.809364 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25.279862 s ] [ CPU TIME: 1355.974230 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 179
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.371494 GB ] [ VIRT MEM : 8.809364 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25.280152 s ] [ CPU TIME: 1355.995859 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 179
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.8027580938684
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.371494 GB ] [ VIRT MEM : 8.809364 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25.284625 s ] [ CPU TIME: 1356.312011 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 179
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.371494 GB ] [ VIRT MEM : 8.809364 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25.284909 s ] [ CPU TIME: 1356.332931 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 179
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 179
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1076454419642687E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
68 -154.2863778832 0.550E-02 1.3570537156 0.1898077432 1.0592
|
||
|
|
173 -154.2986698806 0.00 1.3672932148 0.1969353969 1.5619
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 179
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.372654 GB ] [ VIRT MEM : 8.809364 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.864386 s ] [ CPU TIME: 1460.047015 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 179
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.372654 GB ] [ VIRT MEM : 8.809364 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.864683 s ] [ CPU TIME: 1460.065607 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 179
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.2562617431071642
|
||
|
|
|
||
|
|
Summary at N_det = 179
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.80275809
|
||
|
|
# PT2 -0.49591179 0.00000000
|
||
|
|
# rPT2 -0.41431792 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.29866988 0.00000000
|
||
|
|
# E+rPT2 -154.21707602 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 179
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 54
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.038616474329758E-018
|
||
|
|
E = -153.802758093868
|
||
|
|
Variance = 1.36729321479748
|
||
|
|
PT norm = 0.443774038082425
|
||
|
|
PT2 = -0.495911786736789
|
||
|
|
rPT2 = -0.414317922279787
|
||
|
|
E+PT2 = -154.298669880605 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.217076016148 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -554.978641478125
|
||
|
|
Vee = 148.926392591482
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.726020985823
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4375 -154.26653370
|
||
|
|
-0.4554 -154.26108000
|
||
|
|
-0.4664 -154.26867704
|
||
|
|
-0.4915 -154.26054493
|
||
|
|
-0.5197 -154.35744695
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.446354 GB ] [ VIRT MEM : 8.882072 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.998717 s ] [ CPU TIME: 1468.998568 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.8381361358316
|
||
|
|
* S^2 of state 1 0.9028223136990160E-19
|
||
|
|
* Saved determinants 361
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 148
|
||
|
|
* Number of unique alpha determinants 148
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.446354 GB ] [ VIRT MEM : 8.882072 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.096405 s ] [ CPU TIME: 1475.704891 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 359
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.446354 GB ] [ VIRT MEM : 8.882072 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.096728 s ] [ CPU TIME: 1475.728278 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 359
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.8381361358316
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.446354 GB ] [ VIRT MEM : 8.882072 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.100893 s ] [ CPU TIME: 1476.023147 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 359
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.446354 GB ] [ VIRT MEM : 8.882072 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.101179 s ] [ CPU TIME: 1476.044254 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 359
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 359
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1273562733083963E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2065061298 0.694E-01 1.1786771356 0.1298107099 1.3081
|
||
|
|
283 -154.2772752901 0.351E-02 1.2657930920 0.1664879687 2.3672
|
||
|
|
352 -154.2828165410 0.00 1.2799608353 0.1687116709 2.7165
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 361
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.447647 GB ] [ VIRT MEM : 8.882072 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.839376 s ] [ CPU TIME: 1665.042398 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 359
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.447647 GB ] [ VIRT MEM : 8.882072 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.839629 s ] [ CPU TIME: 1665.058712 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 359
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.3188825352931481
|
||
|
|
|
||
|
|
Summary at N_det = 361
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.83813614
|
||
|
|
# PT2 -0.44468041 0.00000000
|
||
|
|
# rPT2 -0.38048769 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.28281654 0.00000000
|
||
|
|
# E+rPT2 -154.21862383 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 361
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 95
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 9.028223136990160E-020
|
||
|
|
E = -153.838136135832
|
||
|
|
Variance = 1.27996083528245
|
||
|
|
PT norm = 0.410745262809243
|
||
|
|
PT2 = -0.444680405177829
|
||
|
|
rPT2 = -0.380487691055306
|
||
|
|
E+PT2 = -154.282816541009 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.218623826887 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -554.957874385225
|
||
|
|
Vee = 148.858424592493
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.737843849948
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4143 -154.23603201
|
||
|
|
-0.4375 -154.24687035
|
||
|
|
-0.4554 -154.24966754
|
||
|
|
-0.4664 -154.25534465
|
||
|
|
-0.4915 -154.25424221
|
||
|
|
-0.5197 -154.31715887
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.751919 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.219779 s ] [ CPU TIME: 1691.670917 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.8825547341846
|
||
|
|
* S^2 of state 1 0.6679739931883048E-18
|
||
|
|
* Saved determinants 727
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 250
|
||
|
|
* Number of unique alpha determinants 250
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.752029 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.276390 s ] [ CPU TIME: 1695.324847 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 727
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.752029 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.276690 s ] [ CPU TIME: 1695.346911 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 727
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.8825547341846
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.752029 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.281103 s ] [ CPU TIME: 1695.663163 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 727
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.752029 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.281436 s ] [ CPU TIME: 1695.686429 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 727
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 727
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1669961694628000E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1827701608 0.682E-01 0.9865394218 0.1017848841 2.1186
|
||
|
|
352 -154.2648732399 0.511E-02 1.1653374213 0.1365163502 3.1316
|
||
|
|
546 -154.2645891951 0.410E-02 1.1636224293 0.1363932311 4.1533
|
||
|
|
714 -154.2689191172 0.00 1.1743115762 0.1382790828 5.0979
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 727
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.754230 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35.427077 s ] [ CPU TIME: 2052.480705 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 727
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.754230 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35.427362 s ] [ CPU TIME: 2052.498438 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 727
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.3960154768592217
|
||
|
|
|
||
|
|
Summary at N_det = 727
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.88255473
|
||
|
|
# PT2 -0.38636438 0.00000000
|
||
|
|
# rPT2 -0.33942852 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.26891912 0.00000000
|
||
|
|
# E+rPT2 -154.22198325 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 727
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 180
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 6.679739931883048E-019
|
||
|
|
E = -153.882554734185
|
||
|
|
Variance = 1.17431157617947
|
||
|
|
PT norm = 0.371858955474860
|
||
|
|
PT2 = -0.386364382969315
|
||
|
|
rPT2 = -0.339428518733882
|
||
|
|
E+PT2 = -154.268919117154 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.221983252918 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -554.958122163114
|
||
|
|
Vee = 148.791513946053
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.760583675925
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3805 -154.24975500
|
||
|
|
-0.4143 -154.24421847
|
||
|
|
-0.4375 -154.24715278
|
||
|
|
-0.4554 -154.24852105
|
||
|
|
-0.4664 -154.25173146
|
||
|
|
-0.4915 -154.25173692
|
||
|
|
-0.5197 -154.29108889
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 423
|
||
|
|
* Number of unique beta determinants 423
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.755520 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35.492946 s ] [ CPU TIME: 2056.566539 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.755520 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35.493835 s ] [ CPU TIME: 2056.627835 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.755520 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35.494462 s ] [ CPU TIME: 2056.670259 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.755520 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35.494750 s ] [ CPU TIME: 2056.690804 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1459
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3309115767478943E-02
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -153.8827660402 0.000159 0.243E-01
|
||
|
|
2 -153.9318493168 0.000033 0.288E-02
|
||
|
|
3 -153.9329590444 0.000006 0.163E-03
|
||
|
|
4 -153.9331202604 0.000001 0.501E-05
|
||
|
|
5 -153.9331278365 0.000000 0.138E-06
|
||
|
|
6 -153.9331280595 0.000000 0.550E-08
|
||
|
|
7 -153.9331280687 0.000000 0.182E-09
|
||
|
|
8 -153.9331280690 0.000000 0.525E-11
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.468807 GB ] [ VIRT MEM : 9.024124 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35.557625 s ] [ CPU TIME: 2061.053523 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.468807 GB ] [ VIRT MEM : 9.024124 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35.557939 s ] [ CPU TIME: 2061.076323 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9331280690181
|
||
|
|
* S^2 of state 1 0.7006060712873821E-11
|
||
|
|
* Saved determinants 1459
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.468967 GB ] [ VIRT MEM : 9.024124 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35.642243 s ] [ CPU TIME: 2066.162457 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1458
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.468967 GB ] [ VIRT MEM : 9.024124 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35.642544 s ] [ CPU TIME: 2066.183991 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1458
|
||
|
|
* Number of comb teeth 63
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.9331280690181
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.468967 GB ] [ VIRT MEM : 9.024124 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35.652734 s ] [ CPU TIME: 2066.892772 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1458
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.468967 GB ] [ VIRT MEM : 9.024124 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 35.653011 s ] [ CPU TIME: 2066.912519 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1458
|
||
|
|
* Number of comb teeth 63
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 1458
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2462930850684643E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2575615710 0.356E-03 1.0567901853 0.1074484705 3.1860
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1459
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.466209 GB ] [ VIRT MEM : 9.016228 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.499216 s ] [ CPU TIME: 2326.149278 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1458
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.466209 GB ] [ VIRT MEM : 9.016228 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.499511 s ] [ CPU TIME: 2326.168036 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1458
|
||
|
|
* Number of comb teeth 63
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.4824929375568671
|
||
|
|
|
||
|
|
Summary at N_det = 1459
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.93312807
|
||
|
|
# PT2 -0.32442549 0.00019118
|
||
|
|
# rPT2 -0.29294757 0.00017263
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25755355 0.00019118
|
||
|
|
# E+rPT2 -154.22607564 0.00017263
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 1459
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 347
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.006060712873821E-012
|
||
|
|
E = -153.933128069018
|
||
|
|
Variance = 1.05670444854401
|
||
|
|
PT norm = 0.327799326045690
|
||
|
|
PT2 = -0.324425485397513
|
||
|
|
rPT2 = -0.292947566809830
|
||
|
|
E+PT2 = -154.257553554416 +/- 1.911822374250046E-004
|
||
|
|
E+rPT2 = -154.226075635828 +/- 1.726324650552361E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -554.976029654689
|
||
|
|
Vee = 148.730826800494
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.788604978225
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3394 -154.25186800
|
||
|
|
-0.3805 -154.25098900
|
||
|
|
-0.4143 -154.24789550
|
||
|
|
-0.4375 -154.24874530
|
||
|
|
-0.4554 -154.24928581
|
||
|
|
-0.4664 -154.25109206
|
||
|
|
-0.4915 -154.25117676
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 737
|
||
|
|
* Number of unique beta determinants 737
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.466610 GB ] [ VIRT MEM : 9.016228 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.577874 s ] [ CPU TIME: 2331.279581 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2919
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.6172977387905121E-02
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -153.9332255491 0.000064 0.218E-01
|
||
|
|
2 -153.9836052344 0.000008 0.177E-02
|
||
|
|
3 -153.9844626658 0.000003 0.116E-03
|
||
|
|
4 -153.9845802282 0.000001 0.261E-05
|
||
|
|
5 -153.9845848245 0.000000 0.104E-06
|
||
|
|
6 -153.9845849994 0.000000 0.552E-08
|
||
|
|
7 -153.9845850083 0.000000 0.315E-09
|
||
|
|
8 -153.9845850087 0.000000 0.110E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.470196 GB ] [ VIRT MEM : 9.020138 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.623917 s ] [ CPU TIME: 2334.524131 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.470196 GB ] [ VIRT MEM : 9.020138 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.624216 s ] [ CPU TIME: 2334.545916 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9845850087451
|
||
|
|
* S^2 of state 1 0.1245155062976367E-10
|
||
|
|
* Saved determinants 2919
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.470387 GB ] [ VIRT MEM : 9.020138 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.729378 s ] [ CPU TIME: 2340.182963 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2919
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.470387 GB ] [ VIRT MEM : 9.020138 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.729702 s ] [ CPU TIME: 2340.205872 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2919
|
||
|
|
* Number of comb teeth 80
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.9845850087451
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.470387 GB ] [ VIRT MEM : 9.020138 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.738014 s ] [ CPU TIME: 2340.784641 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2919
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.470387 GB ] [ VIRT MEM : 9.020138 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.738304 s ] [ CPU TIME: 2340.805655 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2919
|
||
|
|
* Number of comb teeth 80
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 2919
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.4044226232916117E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2516730777 0.749E-03 0.9353484240 0.0818363653 6.0355
|
||
|
|
15 -154.2522640826 0.158E-03 0.9378056899 0.0819802452 7.1073
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 2919
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.486652 GB ] [ VIRT MEM : 9.031906 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.382884 s ] [ CPU TIME: 2871.647544 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2919
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.486652 GB ] [ VIRT MEM : 9.031906 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.383169 s ] [ CPU TIME: 2871.667076 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2919
|
||
|
|
* Number of comb teeth 80
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.5674912311668747
|
||
|
|
|
||
|
|
Summary at N_det = 2919
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.98458501
|
||
|
|
# PT2 -0.26766084 0.00014708
|
||
|
|
# rPT2 -0.24737895 0.00013593
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25224584 0.00014708
|
||
|
|
# E+rPT2 -154.23196396 0.00013593
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 2919
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 651
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.245155062976367E-011
|
||
|
|
E = -153.984585008745
|
||
|
|
Variance = 0.937530414968920
|
||
|
|
PT norm = 0.286333931354508
|
||
|
|
PT2 = -0.267660835916153
|
||
|
|
rPT2 = -0.247378948333103
|
||
|
|
E+PT2 = -154.252245844661 +/- 1.470776518543665E-004
|
||
|
|
E+rPT2 = -154.231963957078 +/- 1.359329044703164E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -554.979699521351
|
||
|
|
Vee = 148.659078889199
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.812565816455
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2929 -154.26392996
|
||
|
|
-0.3394 -154.25845088
|
||
|
|
-0.3805 -154.25589446
|
||
|
|
-0.4143 -154.25298261
|
||
|
|
-0.4375 -154.25268996
|
||
|
|
-0.4554 -154.25256077
|
||
|
|
-0.4664 -154.25343934
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 1302
|
||
|
|
* Number of unique beta determinants 1302
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.487808 GB ] [ VIRT MEM : 9.031906 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.570772 s ] [ CPU TIME: 2884.578694 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5839
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1171458885073662E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -153.9846165888 0.000019 0.201E-01
|
||
|
|
2 -154.0364371167 0.000007 0.112E-02
|
||
|
|
3 -154.0371847583 0.000001 0.112E-03
|
||
|
|
4 -154.0372869373 0.000000 0.277E-05
|
||
|
|
5 -154.0372909855 0.000000 0.167E-06
|
||
|
|
6 -154.0372912394 0.000000 0.656E-08
|
||
|
|
7 -154.0372912517 0.000000 0.273E-09
|
||
|
|
8 -154.0372912523 0.000000 0.106E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.491299 GB ] [ VIRT MEM : 9.034542 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.676437 s ] [ CPU TIME: 2892.035679 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.489090 GB ] [ VIRT MEM : 9.030605 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.677117 s ] [ CPU TIME: 2892.086247 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0372912522875
|
||
|
|
* S^2 of state 1 0.9374964382022871E-11
|
||
|
|
* Saved determinants 5839
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.489090 GB ] [ VIRT MEM : 9.030605 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.838313 s ] [ CPU TIME: 2899.922012 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5829
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.489090 GB ] [ VIRT MEM : 9.030605 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.838629 s ] [ CPU TIME: 2899.944964 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5829
|
||
|
|
* Number of comb teeth 93
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -154.0372912522875
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.487289 GB ] [ VIRT MEM : 9.030010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.846322 s ] [ CPU TIME: 2900.496553 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5829
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.487289 GB ] [ VIRT MEM : 9.030010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.846625 s ] [ CPU TIME: 2900.518528 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5829
|
||
|
|
* Number of comb teeth 93
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 5829
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7206721913069486E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2503569800 0.249E-03 0.8061600923 0.0600493434 11.3118
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 5839
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.522457 GB ] [ VIRT MEM : 9.058403 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.783860 s ] [ CPU TIME: 3741.036685 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5829
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.522457 GB ] [ VIRT MEM : 9.058403 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.784151 s ] [ CPU TIME: 3741.057923 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5829
|
||
|
|
* Number of comb teeth 93
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.6527047667722745
|
||
|
|
|
||
|
|
Summary at N_det = 5839
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.03729125
|
||
|
|
# PT2 -0.21278738 0.00015426
|
||
|
|
# rPT2 -0.20075090 0.00014554
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25007864 0.00015426
|
||
|
|
# E+rPT2 -154.23804215 0.00014554
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 5839
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 1248
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 9.374964382022871E-012
|
||
|
|
E = -154.037291252287
|
||
|
|
Variance = 0.805427752200774
|
||
|
|
PT norm = 0.244861811734062
|
||
|
|
PT2 = -0.212787383020144
|
||
|
|
rPT2 = -0.200750899725740
|
||
|
|
E+PT2 = -154.250078635308 +/- 1.542622323805833E-004
|
||
|
|
E+rPT2 = -154.238042152013 +/- 1.455362696066035E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -554.987798669055
|
||
|
|
Vee = 148.585097594739
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.841940015077
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2474 -154.26421102
|
||
|
|
-0.2929 -154.26409010
|
||
|
|
-0.3394 -154.26115203
|
||
|
|
-0.3805 -154.25898793
|
||
|
|
-0.4143 -154.25660836
|
||
|
|
-0.4375 -154.25594426
|
||
|
|
-0.4554 -154.25553801
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 2348
|
||
|
|
* Number of unique beta determinants 2348
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.515316 GB ] [ VIRT MEM : 9.050560 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.868618 s ] [ CPU TIME: 3746.966391 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 11681
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.2255231514573097E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.0372987317 0.000004 0.161E-01
|
||
|
|
2 -154.0850026781 0.000002 0.734E-03
|
||
|
|
3 -154.0857669276 0.000000 0.134E-03
|
||
|
|
4 -154.0858715838 0.000000 0.304E-05
|
||
|
|
5 -154.0858770546 0.000000 0.192E-06
|
||
|
|
6 -154.0858773469 0.000000 0.133E-07
|
||
|
|
7 -154.0858773691 0.000000 0.627E-09
|
||
|
|
8 -154.0858773704 0.000000 0.277E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.526978 GB ] [ VIRT MEM : 9.063641 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60.062258 s ] [ CPU TIME: 3760.820018 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.523846 GB ] [ VIRT MEM : 9.058411 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60.063067 s ] [ CPU TIME: 3760.878853 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0858773704391
|
||
|
|
* S^2 of state 1 0.1352566880627121E-10
|
||
|
|
* Saved determinants 11681
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.519703 GB ] [ VIRT MEM : 9.055565 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60.337251 s ] [ CPU TIME: 3773.618770 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11669
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.519703 GB ] [ VIRT MEM : 9.055565 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60.337577 s ] [ CPU TIME: 3773.642770 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11669
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* PT2 Energy denominator -154.0858773704391
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.518337 GB ] [ VIRT MEM : 9.054470 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60.347836 s ] [ CPU TIME: 3774.378841 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11669
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.518337 GB ] [ VIRT MEM : 9.054470 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60.348141 s ] [ CPU TIME: 3774.401287 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11669
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 11966
|
||
|
|
* Number of fragmented tasks 297
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1353754908964038
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2490284176 0.681E-03 0.6694987338 0.0423579864 11.1943
|
||
|
|
14 -154.2500412760 0.257E-03 0.6725475873 0.0426474680 12.5983
|
||
|
|
18 -154.2501591540 0.191E-03 0.6729309920 0.0426775059 13.9308
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 11681
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.626396 GB ] [ VIRT MEM : 9.158184 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 74.841695 s ] [ CPU TIME: 4803.200602 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11669
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.626396 GB ] [ VIRT MEM : 9.158184 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 74.842007 s ] [ CPU TIME: 4803.223929 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11669
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.7299477756328290
|
||
|
|
|
||
|
|
Summary at N_det = 11681
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.08587737
|
||
|
|
# PT2 -0.16428178 0.00019074
|
||
|
|
# rPT2 -0.15755762 0.00018293
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25015915 0.00019074
|
||
|
|
# E+rPT2 -154.24343499 0.00018293
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 11681
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 2435
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.352566880627121E-011
|
||
|
|
E = -154.085877370439
|
||
|
|
Variance = 0.672930992029429
|
||
|
|
PT norm = 0.206585347823075
|
||
|
|
PT2 = -0.164281783600030
|
||
|
|
rPT2 = -0.157557617446332
|
||
|
|
E+PT2 = -154.250159154039 +/- 1.907397352451894E-004
|
||
|
|
E+rPT2 = -154.243434987885 +/- 1.829326269718596E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -555.054880538356
|
||
|
|
Vee = 148.558331549936
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.887201811029
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2008 -154.26310662
|
||
|
|
-0.2474 -154.26360476
|
||
|
|
-0.2929 -154.26373775
|
||
|
|
-0.3394 -154.26208766
|
||
|
|
-0.3805 -154.26053018
|
||
|
|
-0.4143 -154.25872285
|
||
|
|
-0.4375 -154.25803914
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 4424
|
||
|
|
* Number of unique beta determinants 4424
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.627945 GB ] [ VIRT MEM : 9.154278 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 74.947060 s ] [ CPU TIME: 4810.687017 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 23364
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.4417917504906654E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.0858808479 0.000002 0.109E-01
|
||
|
|
2 -154.1218362225 0.000001 0.347E-03
|
||
|
|
3 -154.1224818237 0.000000 0.711E-04
|
||
|
|
4 -154.1225329644 0.000000 0.362E-05
|
||
|
|
5 -154.1225382653 0.000000 0.213E-06
|
||
|
|
6 -154.1225386286 0.000000 0.148E-07
|
||
|
|
7 -154.1225386548 0.000000 0.103E-08
|
||
|
|
8 -154.1225386569 0.000000 0.640E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.652534 GB ] [ VIRT MEM : 9.182304 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.417104 s ] [ CPU TIME: 4844.440205 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.643288 GB ] [ VIRT MEM : 9.166328 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.418774 s ] [ CPU TIME: 4844.560911 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1225386568503
|
||
|
|
* S^2 of state 1 0.2796828750992311E-10
|
||
|
|
* Saved determinants 23364
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.644413 GB ] [ VIRT MEM : 9.162422 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.814083 s ] [ CPU TIME: 4861.829661 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 23288
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.644413 GB ] [ VIRT MEM : 9.162422 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.814445 s ] [ CPU TIME: 4861.854550 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 23288
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* PT2 Energy denominator -154.1225386568503
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.636463 GB ] [ VIRT MEM : 9.150562 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.829831 s ] [ CPU TIME: 4862.929016 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 23288
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.636463 GB ] [ VIRT MEM : 9.150562 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.830167 s ] [ CPU TIME: 4862.953138 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 23288
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* Number of tasks 23918
|
||
|
|
* Number of fragmented tasks 315
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2619423857331276
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2523343164 0.169E-02 0.5679135858 0.0315640696 14.2693
|
||
|
|
12 -154.2516280564 0.393E-03 0.5640526502 0.0314240747 15.6171
|
||
|
|
14 -154.2515292872 0.349E-03 0.5633481777 0.0314108851 16.8881
|
||
|
|
18 -154.2514308265 0.276E-03 0.5625992459 0.0314013956 18.6361
|
||
|
|
19 -154.2513320427 0.280E-03 0.5620546121 0.0313836822 19.8593
|
||
|
|
24 -154.2512401579 0.206E-03 0.5614507474 0.0313722183 21.9030
|
||
|
|
27 -154.2512463290 0.179E-03 0.5611995202 0.0313855176 23.9218
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 23364
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.864098 GB ] [ VIRT MEM : 9.361275 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 100.989824 s ] [ CPU TIME: 6652.657695 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 23288
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.864098 GB ] [ VIRT MEM : 9.361275 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 100.990160 s ] [ CPU TIME: 6652.682554 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 23288
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.7875985746547371
|
||
|
|
|
||
|
|
Summary at N_det = 23364
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.12253866
|
||
|
|
# PT2 -0.12865111 0.00018179
|
||
|
|
# rPT2 -0.12473821 0.00017626
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25118977 0.00018179
|
||
|
|
# E+rPT2 -154.24727687 0.00017626
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 23364
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 4715
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.796828750992311E-011
|
||
|
|
E = -154.122538656850
|
||
|
|
Variance = 0.561016403975480
|
||
|
|
PT norm = 0.177112758879889
|
||
|
|
PT2 = -0.128651112231230
|
||
|
|
rPT2 = -0.124738208190260
|
||
|
|
E+PT2 = -154.251189769082 +/- 1.817890400887728E-004
|
||
|
|
E+rPT2 = -154.247276865041 +/- 1.762599540417837E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -555.043482870041
|
||
|
|
Vee = 148.494301983411
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.903172422828
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1576 -154.26187886
|
||
|
|
-0.2008 -154.26250747
|
||
|
|
-0.2474 -154.26301756
|
||
|
|
-0.2929 -154.26325770
|
||
|
|
-0.3394 -154.26225617
|
||
|
|
-0.3805 -154.26114641
|
||
|
|
-0.4143 -154.25977896
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 8730
|
||
|
|
* Number of unique beta determinants 8730
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.868145 GB ] [ VIRT MEM : 9.361275 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 101.205572 s ] [ CPU TIME: 6668.033529 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 46730
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.8788783475756645E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1225389128 0.000000 0.673E-02
|
||
|
|
2 -154.1454373599 0.000001 0.307E-03
|
||
|
|
3 -154.1460108372 0.000000 0.307E-04
|
||
|
|
4 -154.1460646450 0.000000 0.587E-05
|
||
|
|
5 -154.1460724955 0.000000 0.765E-06
|
||
|
|
6 -154.1460735079 0.000000 0.305E-07
|
||
|
|
7 -154.1460735820 0.000000 0.192E-08
|
||
|
|
8 -154.1460735864 0.000000 0.170E-09
|
||
|
|
9 -154.1460735868 0.000000 0.138E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.921398 GB ] [ VIRT MEM : 9.416874 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 102.677326 s ] [ CPU TIME: 6773.733275 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.900677 GB ] [ VIRT MEM : 9.385128 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 102.680477 s ] [ CPU TIME: 6773.959711 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1460735867598
|
||
|
|
* S^2 of state 1 0.6903051202375576E-11
|
||
|
|
* Saved determinants 46730
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.885582 GB ] [ VIRT MEM : 9.365223 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 103.350447 s ] [ CPU TIME: 6802.238668 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 46540
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.885582 GB ] [ VIRT MEM : 9.365223 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 103.350889 s ] [ CPU TIME: 6802.271491 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 46540
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* PT2 Energy denominator -154.1460735867598
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.890831 GB ] [ VIRT MEM : 9.370800 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 103.377160 s ] [ CPU TIME: 6804.147123 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 46540
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.890831 GB ] [ VIRT MEM : 9.370800 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 103.377556 s ] [ CPU TIME: 6804.175970 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 46540
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* Number of tasks 51753
|
||
|
|
* Number of fragmented tasks 4217
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.5150765545666218
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2520074955 0.457E-03 0.4855005261 0.0245230740 14.7113
|
||
|
|
7 -154.2522013561 0.380E-03 0.4869079001 0.0245571281 16.6482
|
||
|
|
8 -154.2517644409 0.572E-03 0.4840163621 0.0244953533 18.3712
|
||
|
|
9 -154.2519993786 0.605E-03 0.4851289247 0.0245462225 19.8432
|
||
|
|
12 -154.2523984526 0.470E-03 0.4878261134 0.0246018941 21.7492
|
||
|
|
14 -154.2522808062 0.401E-03 0.4867249455 0.0245985785 23.3861
|
||
|
|
17 -154.2522906821 0.332E-03 0.4865346992 0.0246097092 24.6836
|
||
|
|
18 -154.2523939081 0.288E-03 0.4870727170 0.0246323328 25.8590
|
||
|
|
20 -154.2522595832 0.284E-03 0.4863400967 0.0246046396 27.6493
|
||
|
|
22 -154.2522893040 0.255E-03 0.4866607312 0.0246063254 32.1852
|
||
|
|
25 -154.2523091191 0.237E-03 0.4870076844 0.0246021270 34.8702
|
||
|
|
31 -154.2522049448 0.168E-03 0.4865249872 0.0245810430 36.7610
|
||
|
|
34 -154.2522201050 0.163E-03 0.4866625020 0.0245815802 38.7065
|
||
|
|
36 -154.2522529612 0.159E-03 0.4867773464 0.0245913723 39.9732
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 46730
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.330807 GB ] [ VIRT MEM : 9.737682 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 144.279354 s ] [ CPU TIME: 9712.359090 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 46540
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.330807 GB ] [ VIRT MEM : 9.737682 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 144.279767 s ] [ CPU TIME: 9712.389032 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 46540
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8242659913943504
|
||
|
|
|
||
|
|
Summary at N_det = 46730
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.14607359
|
||
|
|
# PT2 -0.10617937 0.00015923
|
||
|
|
# rPT2 -0.10363095 0.00015541
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25225296 0.00015923
|
||
|
|
# E+rPT2 -154.24970453 0.00015541
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 46730
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 8785
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 6.903051202375576E-012
|
||
|
|
E = -154.146073586760
|
||
|
|
Variance = 0.486777346428099
|
||
|
|
PT norm = 0.156816364968010
|
||
|
|
PT2 = -0.106179374407357
|
||
|
|
rPT2 = -0.103630947200686
|
||
|
|
E+PT2 = -154.252252961167 +/- 1.592322675061379E-004
|
||
|
|
E+rPT2 = -154.249704533960 +/- 1.554105097970022E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -555.027235863035
|
||
|
|
Vee = 148.441110206110
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.916582263214
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1247 -154.26162373
|
||
|
|
-0.1576 -154.26177042
|
||
|
|
-0.2008 -154.26222979
|
||
|
|
-0.2474 -154.26267198
|
||
|
|
-0.2929 -154.26292422
|
||
|
|
-0.3394 -154.26224200
|
||
|
|
-0.3805 -154.26140447
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 16689
|
||
|
|
* Number of unique beta determinants 16689
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.335091 GB ] [ VIRT MEM : 9.737682 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 145.360792 s ] [ CPU TIME: 9768.017449 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 93462
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1733760908246040
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1460739756 0.000000 0.391E-02
|
||
|
|
2 -154.1593708967 0.000001 0.401E-03
|
||
|
|
3 -154.1598237302 0.000001 0.797E-04
|
||
|
|
4 -154.1599275806 0.000001 0.155E-04
|
||
|
|
5 -154.1599567721 0.000000 0.220E-05
|
||
|
|
6 -154.1599611553 0.000000 0.267E-06
|
||
|
|
7 -154.1599617596 0.000000 0.228E-07
|
||
|
|
8 -154.1599618128 0.000000 0.167E-08
|
||
|
|
9 -154.1599618168 0.000000 0.133E-09
|
||
|
|
10 -154.1599618171 0.000000 0.121E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.429565 GB ] [ VIRT MEM : 9.850834 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 149.442491 s ] [ CPU TIME: 10061.166560 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.383804 GB ] [ VIRT MEM : 9.787838 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 149.449230 s ] [ CPU TIME: 10061.652532 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1599618170589
|
||
|
|
* S^2 of state 1 0.1766158140594625E-10
|
||
|
|
* Saved determinants 93462
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.348324 GB ] [ VIRT MEM : 9.748024 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 150.602344 s ] [ CPU TIME: 10106.269388 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 92769
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.348324 GB ] [ VIRT MEM : 9.748024 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 150.602882 s ] [ CPU TIME: 10106.307926 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 92769
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 10
|
||
|
|
* PT2 Energy denominator -154.1599618170589
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.359337 GB ] [ VIRT MEM : 9.759140 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 150.645308 s ] [ CPU TIME: 10109.311990 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 92769
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.359337 GB ] [ VIRT MEM : 9.759140 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 150.645829 s ] [ CPU TIME: 10109.349288 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 92769
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 10
|
||
|
|
* Number of tasks 104702
|
||
|
|
* Number of fragmented tasks 4780
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.021374220512807
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2547217640 0.448E-03 0.4478350791 0.0211749729 16.1690
|
||
|
|
4 -154.2555007890 0.837E-03 0.4520665957 0.0213169097 19.9666
|
||
|
|
6 -154.2549506489 0.653E-03 0.4495736256 0.0212059782 22.8876
|
||
|
|
7 -154.2546834656 0.576E-03 0.4481978726 0.0211451430 24.8138
|
||
|
|
8 -154.2548072966 0.473E-03 0.4487994028 0.0211753889 27.4279
|
||
|
|
9 -154.2549653307 0.415E-03 0.4500875992 0.0211870431 30.0533
|
||
|
|
12 -154.2545723341 0.394E-03 0.4491764991 0.0210665837 32.8449
|
||
|
|
13 -154.2545305972 0.364E-03 0.4487845498 0.0210645632 35.9860
|
||
|
|
18 -154.2543255585 0.318E-03 0.4480368207 0.0210081702 38.2409
|
||
|
|
19 -154.2542631386 0.307E-03 0.4477099433 0.0209957311 39.9320
|
||
|
|
20 -154.2541991124 0.292E-03 0.4472679009 0.0209887798 41.3261
|
||
|
|
22 -154.2542237974 0.268E-03 0.4471903489 0.0210012908 44.4354
|
||
|
|
24 -154.2542704389 0.250E-03 0.4477582091 0.0210000515 45.4590
|
||
|
|
27 -154.2542511313 0.229E-03 0.4474814771 0.0209996038 48.2459
|
||
|
|
28 -154.2541967360 0.228E-03 0.4471362785 0.0209918911 50.0188
|
||
|
|
29 -154.2541507231 0.219E-03 0.4470335962 0.0209806799 51.6940
|
||
|
|
30 -154.2541274933 0.224E-03 0.4469746138 0.0209732941 53.3250
|
||
|
|
34 -154.2540608544 0.194E-03 0.4466639495 0.0209587447 60.2569
|
||
|
|
41 -154.2540826156 0.182E-03 0.4466705818 0.0209666452 61.3018
|
||
|
|
43 -154.2540610983 0.179E-03 0.4463491496 0.0209703404 63.3175
|
||
|
|
45 -154.2541452932 0.182E-03 0.4466380050 0.0209928392 65.1129
|
||
|
|
48 -154.2541972675 0.177E-03 0.4468960676 0.0210029009 66.5540
|
||
|
|
50 -154.2541761326 0.171E-03 0.4467928197 0.0209979032 67.8002
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 93462
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.455498 GB ] [ VIRT MEM : 10.758472 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 219.659527 s ] [ CPU TIME: 15035.035447 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 92769
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.455498 GB ] [ VIRT MEM : 10.758472 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 219.660022 s ] [ CPU TIME: 15035.071791 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 92769
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 10
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8442109117610366
|
||
|
|
|
||
|
|
Summary at N_det = 93462
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.15996182
|
||
|
|
# PT2 -0.09419871 0.00016564
|
||
|
|
# rPT2 -0.09226181 0.00016223
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25416053 0.00016564
|
||
|
|
# E+rPT2 -154.25222362 0.00016223
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 93462
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 15115
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.766158140594625E-011
|
||
|
|
E = -154.159961817059
|
||
|
|
Variance = 0.446746061816607
|
||
|
|
PT norm = 0.144891620919816
|
||
|
|
PT2 = -9.419871164346189E-002
|
||
|
|
rPT2 = -9.226180587365915E-002
|
||
|
|
E+PT2 = -154.254160528702 +/- 1.656400054619273E-004
|
||
|
|
E+rPT2 = -154.252223622933 +/- 1.622341299813402E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -555.021323640234
|
||
|
|
Vee = 148.402855995906
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.935036020317
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1036 -154.27266630
|
||
|
|
-0.1247 -154.26551146
|
||
|
|
-0.1576 -154.26363347
|
||
|
|
-0.2008 -154.26326475
|
||
|
|
-0.2474 -154.26332503
|
||
|
|
-0.2929 -154.26339428
|
||
|
|
-0.3394 -154.26276999
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 30799
|
||
|
|
* Number of unique alpha determinants 30799
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.448101 GB ] [ VIRT MEM : 10.747608 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 220.764403 s ] [ CPU TIME: 15113.993218 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 186968
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3390671908855438
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1599619150 0.000000 0.275E-02
|
||
|
|
2 -154.1695181265 0.000001 0.363E-03
|
||
|
|
3 -154.1698463363 0.000000 0.702E-04
|
||
|
|
4 -154.1699601503 0.000000 0.188E-04
|
||
|
|
5 -154.1700061839 0.000000 0.419E-05
|
||
|
|
6 -154.1700155673 0.000000 0.716E-06
|
||
|
|
7 -154.1700173957 0.000000 0.104E-06
|
||
|
|
8 -154.1700176037 0.000000 0.125E-07
|
||
|
|
9 -154.1700176292 0.000000 0.175E-08
|
||
|
|
10 -154.1700176329 0.000000 0.271E-09
|
||
|
|
11 -154.1700176335 0.000000 0.408E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.675995 GB ] [ VIRT MEM : 11.002178 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 231.912497 s ] [ CPU TIME: 15900.054788 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.575794 GB ] [ VIRT MEM : 10.876194 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 231.930664 s ] [ CPU TIME: 15901.343192 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1700176334966
|
||
|
|
* S^2 of state 1 0.8395917935701188E-11
|
||
|
|
* Saved determinants 186968
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.494488 GB ] [ VIRT MEM : 10.792206 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 234.130529 s ] [ CPU TIME: 15962.296543 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 185272
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.494488 GB ] [ VIRT MEM : 10.792206 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 234.131244 s ] [ CPU TIME: 15962.347898 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 185272
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 19
|
||
|
|
* PT2 Energy denominator -154.1700176334966
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.507431 GB ] [ VIRT MEM : 10.805931 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 234.214007 s ] [ CPU TIME: 15968.277887 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 185272
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.507431 GB ] [ VIRT MEM : 10.805931 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 234.214725 s ] [ CPU TIME: 15968.330041 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 185272
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 19
|
||
|
|
* Number of tasks 206299
|
||
|
|
* Number of fragmented tasks 5274
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 2.034387735426426
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2569260640 0.750E-03 0.4238650153 0.0187693110 29.0617
|
||
|
|
4 -154.2569610334 0.516E-03 0.4245188137 0.0187574178 31.7290
|
||
|
|
5 -154.2568441711 0.429E-03 0.4247722893 0.0186940440 33.1168
|
||
|
|
6 -154.2560053138 0.925E-03 0.4203414328 0.0185283307 37.3380
|
||
|
|
7 -154.2563600432 0.899E-03 0.4215844381 0.0186178381 44.5089
|
||
|
|
9 -154.2560860896 0.760E-03 0.4203278308 0.0185562751 47.2990
|
||
|
|
12 -154.2562492900 0.593E-03 0.4211383897 0.0185903211 54.7470
|
||
|
|
15 -154.2558354519 0.555E-03 0.4182449556 0.0185370937 56.6510
|
||
|
|
18 -154.2559794028 0.469E-03 0.4193147750 0.0185516934 58.5271
|
||
|
|
19 -154.2558902898 0.453E-03 0.4188635107 0.0185352904 60.9590
|
||
|
|
22 -154.2557739432 0.432E-03 0.4184681481 0.0185076482 64.3939
|
||
|
|
23 -154.2555725784 0.460E-03 0.4173784870 0.0184702654 66.3205
|
||
|
|
24 -154.2556852529 0.455E-03 0.4178372281 0.0184956551 67.6574
|
||
|
|
27 -154.2556624596 0.396E-03 0.4176583848 0.0184956571 72.4125
|
||
|
|
29 -154.2555756412 0.376E-03 0.4172662486 0.0184785749 74.4173
|
||
|
|
30 -154.2555799807 0.376E-03 0.4172845793 0.0184814575 78.1130
|
||
|
|
32 -154.2554304404 0.343E-03 0.4165221706 0.0184508533 81.3722
|
||
|
|
34 -154.2554088185 0.327E-03 0.4165424247 0.0184435884 85.2150
|
||
|
|
38 -154.2553755786 0.297E-03 0.4165044983 0.0184319092 86.9972
|
||
|
|
41 -154.2552906211 0.273E-03 0.4160520640 0.0184146718 90.4244
|
||
|
|
42 -154.2552700964 0.269E-03 0.4159719305 0.0184103254 91.6805
|
||
|
|
45 -154.2551906981 0.260E-03 0.4155145474 0.0183964888 93.1961
|
||
|
|
48 -154.2551995221 0.249E-03 0.4155143926 0.0184010633 96.3592
|
||
|
|
50 -154.2551819842 0.240E-03 0.4154843555 0.0183957247 98.5572
|
||
|
|
51 -154.2551836555 0.235E-03 0.4155703575 0.0183930331 104.4042
|
||
|
|
61 -154.2552289696 0.207E-03 0.4156423956 0.0184086031 107.9420
|
||
|
|
63 -154.2552149364 0.202E-03 0.4155473705 0.0184070058 111.1009
|
||
|
|
76 -154.2551487595 0.179E-03 0.4153786147 0.0183866754 113.3440
|
||
|
|
77 -154.2551490397 0.179E-03 0.4154022018 0.0183857398 117.9350
|
||
|
|
84 -154.2551382439 0.164E-03 0.4153350259 0.0183843389 120.8270
|
||
|
|
87 -154.2551651708 0.165E-03 0.4154363359 0.0183914256 125.1817
|
||
|
|
95 -154.2551735750 0.161E-03 0.4154443495 0.0183938769 126.2221
|
||
|
|
97 -154.2551491809 0.160E-03 0.4153170191 0.0183879134 128.6474
|
||
|
|
103 -154.2551385019 0.158E-03 0.4152456854 0.0183861512 130.8036
|
||
|
|
105 -154.2550979972 0.152E-03 0.4149719087 0.0183803338 132.2638
|
||
|
|
109 -154.2551055972 0.149E-03 0.4149644229 0.0183832408 134.7105
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 186968
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.391426 GB ] [ VIRT MEM : 11.423473 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 370.435232 s ] [ CPU TIME: 25692.863013 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 185272
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.391426 GB ] [ VIRT MEM : 11.423473 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 370.435978 s ] [ CPU TIME: 25692.917369 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 185272
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 19
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8592001694535549
|
||
|
|
|
||
|
|
Summary at N_det = 186968
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.17001763
|
||
|
|
# PT2 -0.08511484 0.00014532
|
||
|
|
# rPT2 -0.08357801 0.00014270
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25513248 0.00014532
|
||
|
|
# E+rPT2 -154.25359564 0.00014270
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 186968
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 24937
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 8.395917935701188E-012
|
||
|
|
E = -154.170017633497
|
||
|
|
Variance = 0.415113261106896
|
||
|
|
PT norm = 0.135602334875382
|
||
|
|
PT2 = -8.511484214949530E-002
|
||
|
|
rPT2 = -8.357801026313029E-002
|
||
|
|
E+PT2 = -154.255132475646 +/- 1.453209958508238E-004
|
||
|
|
E+rPT2 = -154.253595643760 +/- 1.426970828581920E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -555.012089105140
|
||
|
|
Vee = 148.371512688218
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.947088976474
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0923 -154.26680079
|
||
|
|
-0.1036 -154.27004665
|
||
|
|
-0.1247 -154.26639984
|
||
|
|
-0.1576 -154.26450904
|
||
|
|
-0.2008 -154.26389249
|
||
|
|
-0.2474 -154.26378083
|
||
|
|
-0.2929 -154.26375415
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 55632
|
||
|
|
* Number of unique alpha determinants 55632
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.472023 GB ] [ VIRT MEM : 11.504910 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 372.974139 s ] [ CPU TIME: 25874.659165 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 373940
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.6603906191885471
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1700176510 0.000000 0.214E-02
|
||
|
|
2 -154.1777015783 0.000001 0.270E-03
|
||
|
|
3 -154.1779321527 0.000000 0.453E-04
|
||
|
|
4 -154.1780097290 0.000001 0.117E-04
|
||
|
|
5 -154.1780444968 0.000000 0.409E-05
|
||
|
|
6 -154.1780542508 0.000000 0.125E-05
|
||
|
|
7 -154.1780569465 0.000000 0.207E-06
|
||
|
|
8 -154.1780574298 0.000000 0.295E-07
|
||
|
|
9 -154.1780575021 0.000000 0.495E-08
|
||
|
|
10 -154.1780575128 0.000000 0.601E-09
|
||
|
|
11 -154.1780575142 0.000000 0.629E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.660881 GB ] [ VIRT MEM : 11.742962 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 399.258093 s ] [ CPU TIME: 27673.615562 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.293304 GB ] [ VIRT MEM : 11.324005 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 399.316394 s ] [ CPU TIME: 27677.803411 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1780575141526
|
||
|
|
* S^2 of state 1 0.5566521093017853E-10
|
||
|
|
* Saved determinants 373940
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.297596 GB ] [ VIRT MEM : 11.324005 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 403.617843 s ] [ CPU TIME: 27770.320987 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 369471
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.297596 GB ] [ VIRT MEM : 11.324005 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 403.618968 s ] [ CPU TIME: 27770.402485 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 369471
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 37
|
||
|
|
* PT2 Energy denominator -154.1780575141526
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.347443 GB ] [ VIRT MEM : 11.374447 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 403.789394 s ] [ CPU TIME: 27782.641971 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 369471
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.347443 GB ] [ VIRT MEM : 11.374447 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 403.790507 s ] [ CPU TIME: 27782.722590 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 369471
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 37
|
||
|
|
* Number of tasks 409100
|
||
|
|
* Number of fragmented tasks 5731
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 4.059960775710643
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2551040846 0.159E-02 0.3847659657 0.0162371847 42.5656
|
||
|
|
4 -154.2549196993 0.107E-02 0.3837867137 0.0161902525 57.6508
|
||
|
|
6 -154.2561777953 0.104E-02 0.3895527099 0.0164612040 67.8093
|
||
|
|
9 -154.2558505684 0.668E-03 0.3890252066 0.0163511280 71.8426
|
||
|
|
10 -154.2557344485 0.613E-03 0.3886941164 0.0163196237 74.7406
|
||
|
|
12 -154.2555576125 0.535E-03 0.3873382232 0.0162988672 80.2300
|
||
|
|
14 -154.2554261118 0.473E-03 0.3870305024 0.0162551576 83.9116
|
||
|
|
15 -154.2555135320 0.445E-03 0.3875126536 0.0162742698 88.0764
|
||
|
|
19 -154.2554323162 0.390E-03 0.3878163374 0.0162322815 93.4998
|
||
|
|
20 -154.2553842437 0.373E-03 0.3875644890 0.0162212324 96.1954
|
||
|
|
22 -154.2553943481 0.347E-03 0.3876523263 0.0162195429 100.0208
|
||
|
|
27 -154.2555161691 0.320E-03 0.3881329098 0.0162463352 111.0466
|
||
|
|
28 -154.2555503911 0.310E-03 0.3882798927 0.0162558325 114.2193
|
||
|
|
32 -154.2555514646 0.291E-03 0.3879056733 0.0162703730 121.9936
|
||
|
|
34 -154.2557258390 0.299E-03 0.3888382481 0.0163030112 127.8016
|
||
|
|
39 -154.2556456233 0.275E-03 0.3882476097 0.0162929987 129.2969
|
||
|
|
40 -154.2557756451 0.299E-03 0.3888679220 0.0163207435 131.9105
|
||
|
|
43 -154.2558570567 0.280E-03 0.3891810068 0.0163407963 138.3106
|
||
|
|
44 -154.2558320439 0.280E-03 0.3889367186 0.0163396440 141.4396
|
||
|
|
45 -154.2559309563 0.295E-03 0.3894409939 0.0163596231 145.9126
|
||
|
|
51 -154.2559672931 0.289E-03 0.3894744869 0.0163721029 149.5516
|
||
|
|
52 -154.2559510520 0.286E-03 0.3893911400 0.0163687567 151.2236
|
||
|
|
54 -154.2559256798 0.279E-03 0.3892686758 0.0163628291 152.8466
|
||
|
|
58 -154.2559103813 0.269E-03 0.3891505129 0.0163607126 155.6609
|
||
|
|
62 -154.2559364901 0.253E-03 0.3892993887 0.0163654476 157.5939
|
||
|
|
67 -154.2560396780 0.246E-03 0.3897720476 0.0163885830 162.8062
|
||
|
|
76 -154.2560038934 0.226E-03 0.3896579719 0.0163795323 169.6558
|
||
|
|
77 -154.2560022397 0.221E-03 0.3895696498 0.0163823458 172.4806
|
||
|
|
81 -154.2560464746 0.216E-03 0.3898446722 0.0163892951 174.7266
|
||
|
|
82 -154.2560518313 0.214E-03 0.3898936681 0.0163897517 179.1588
|
||
|
|
85 -154.2560165714 0.206E-03 0.3897688465 0.0163807378 181.3196
|
||
|
|
86 -154.2560355750 0.200E-03 0.3898214821 0.0163866938 183.0026
|
||
|
|
89 -154.2560045303 0.199E-03 0.3896739880 0.0163801610 185.0799
|
||
|
|
91 -154.2560435202 0.197E-03 0.3898451368 0.0163892800 191.4816
|
||
|
|
107 -154.2560700719 0.172E-03 0.3900900398 0.0163901328 195.4886
|
||
|
|
109 -154.2560889140 0.170E-03 0.3901926767 0.0163937142 197.1014
|
||
|
|
110 -154.2560538352 0.173E-03 0.3900128144 0.0163866918 199.2797
|
||
|
|
115 -154.2559981156 0.168E-03 0.3898119935 0.0163724013 200.7530
|
||
|
|
116 -154.2559973596 0.166E-03 0.3897976038 0.0163726607 205.9896
|
||
|
|
126 -154.2561082416 0.162E-03 0.3903898825 0.0163934369 212.8407
|
||
|
|
127 -154.2561202634 0.161E-03 0.3904333163 0.0163965224 215.4269
|
||
|
|
128 -154.2561145177 0.160E-03 0.3904070412 0.0163950570 219.5360
|
||
|
|
137 -154.2561047601 0.152E-03 0.3904065871 0.0163912206 224.5988
|
||
|
|
138 -154.2561095115 0.151E-03 0.3904288575 0.0163920539 225.9833
|
||
|
|
149 -154.2561644075 0.143E-03 0.3906336866 0.0164055165 230.4602
|
||
|
|
153 -154.2561774797 0.142E-03 0.3906911721 0.0164086298 232.6102
|
||
|
|
155 -154.2561832517 0.141E-03 0.3907486453 0.0164090178 238.2852
|
||
|
|
160 -154.2561578953 0.140E-03 0.3906071917 0.0164039575 239.8302
|
||
|
|
167 -154.2561737761 0.136E-03 0.3906674437 0.0164076595 241.6069
|
||
|
|
168 -154.2561533364 0.136E-03 0.3905591872 0.0164035821 246.2711
|
||
|
|
170 -154.2561689979 0.135E-03 0.3906481260 0.0164062808 249.1178
|
||
|
|
174 -154.2562011706 0.135E-03 0.3908586916 0.0164111066 251.4478
|
||
|
|
181 -154.2562145724 0.131E-03 0.3909421853 0.0164133030 252.4748
|
||
|
|
182 -154.2562113640 0.130E-03 0.3908947909 0.0164137520 260.9309
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 373940
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.409992 GB ] [ VIRT MEM : 11.993732 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 666.011278 s ] [ CPU TIME: 46501.175820 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 369471
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.409992 GB ] [ VIRT MEM : 11.993732 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 666.012454 s ] [ CPU TIME: 46501.258503 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 369471
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 37
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8707697146433551
|
||
|
|
|
||
|
|
Summary at N_det = 373940
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.17805751
|
||
|
|
# PT2 -0.07814623 0.00012779
|
||
|
|
# rPT2 -0.07688437 0.00012572
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25620374 0.00012779
|
||
|
|
# E+rPT2 -154.25494188 0.00012572
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 373940
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 39440
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 5.566521093017853E-011
|
||
|
|
E = -154.178057514153
|
||
|
|
Variance = 0.390849189740493
|
||
|
|
PT norm = 0.128111145543569
|
||
|
|
PT2 = -7.814622795800272E-002
|
||
|
|
rPT2 = -7.688436594577985E-002
|
||
|
|
E+PT2 = -154.256203742111 +/- 1.277858788298181E-004
|
||
|
|
E+rPT2 = -154.254941880098 +/- 1.257224632254140E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -555.013610654381
|
||
|
|
Vee = 148.351111398515
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.960971934762
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0836 -154.27040499
|
||
|
|
-0.0923 -154.26840171
|
||
|
|
-0.1036 -154.26981119
|
||
|
|
-0.1247 -154.26713627
|
||
|
|
-0.1576 -154.26526096
|
||
|
|
-0.2008 -154.26448138
|
||
|
|
-0.2474 -154.26424151
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 99279
|
||
|
|
* Number of unique alpha determinants 99279
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.603374 GB ] [ VIRT MEM : 12.164570 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 673.198155 s ] [ CPU TIME: 46985.765659 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 747909
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 1.285289570689201
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1780575299 0.000000 0.171E-02
|
||
|
|
2 -154.1844287783 0.000000 0.174E-03
|
||
|
|
3 -154.1845871490 0.000000 0.254E-04
|
||
|
|
4 -154.1846301361 0.000000 0.402E-05
|
||
|
|
5 -154.1846446462 0.000000 0.152E-05
|
||
|
|
6 -154.1846493931 0.000000 0.582E-06
|
||
|
|
7 -154.1846506525 0.000000 0.131E-06
|
||
|
|
8 -154.1846509455 0.000000 0.189E-07
|
||
|
|
9 -154.1846509939 0.000000 0.287E-08
|
||
|
|
10 -154.1846510002 0.000000 0.393E-09
|
||
|
|
11 -154.1846510012 0.000000 0.547E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.828571 GB ] [ VIRT MEM : 12.490726 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 742.832303 s ] [ CPU TIME: 51682.173353 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.093063 GB ] [ VIRT MEM : 11.654289 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 742.954710 s ] [ CPU TIME: 51689.082037 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1846510012107
|
||
|
|
* S^2 of state 1 0.9441355689299546E-11
|
||
|
|
* Saved determinants 747909
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.084549 GB ] [ VIRT MEM : 11.644669 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 751.256761 s ] [ CPU TIME: 51829.510117 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 737766
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.084549 GB ] [ VIRT MEM : 11.644669 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 751.258745 s ] [ CPU TIME: 51829.651040 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 737766
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 74
|
||
|
|
* PT2 Energy denominator -154.1846510012107
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.178413 GB ] [ VIRT MEM : 11.739452 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 751.675715 s ] [ CPU TIME: 51859.181843 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 737766
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.178413 GB ] [ VIRT MEM : 11.739452 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 751.677633 s ] [ CPU TIME: 51859.318280 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 737766
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 74
|
||
|
|
* Number of tasks 804111
|
||
|
|
* Number of fragmented tasks 6093
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 8.111410926356912
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2579092465 0.213E-02 0.3719918673 0.0150890417 84.2165
|
||
|
|
4 -154.2581978769 0.145E-02 0.3734330214 0.0151561382 99.1106
|
||
|
|
5 -154.2579525944 0.114E-02 0.3726835237 0.0150886254 109.1696
|
||
|
|
6 -154.2581392585 0.935E-03 0.3742258393 0.0151003256 115.5414
|
||
|
|
8 -154.2574967149 0.806E-03 0.3712870126 0.0149639332 129.4396
|
||
|
|
9 -154.2582681208 0.101E-02 0.3752991503 0.0151210754 137.9535
|
||
|
|
14 -154.2580718089 0.746E-03 0.3748312051 0.0150602125 145.6875
|
||
|
|
17 -154.2580859129 0.763E-03 0.3749408688 0.0150633328 150.2126
|
||
|
|
19 -154.2575627008 0.755E-03 0.3723374496 0.0149564141 162.6567
|
||
|
|
20 -154.2574028516 0.734E-03 0.3714782661 0.0149252436 168.6945
|
||
|
|
22 -154.2572743735 0.672E-03 0.3706552573 0.0149063107 174.4905
|
||
|
|
24 -154.2573386585 0.602E-03 0.3711864752 0.0149122433 177.5905
|
||
|
|
27 -154.2571851839 0.549E-03 0.3703240714 0.0148840844 192.8885
|
||
|
|
29 -154.2571938185 0.485E-03 0.3703544336 0.0148880592 204.4105
|
||
|
|
32 -154.2572764841 0.435E-03 0.3709258725 0.0149017467 215.2185
|
||
|
|
34 -154.2573133164 0.420E-03 0.3710265586 0.0149106779 217.5536
|
||
|
|
41 -154.2571285487 0.358E-03 0.3698527962 0.0148827662 234.2675
|
||
|
|
43 -154.2571807858 0.326E-03 0.3701037501 0.0148934996 237.1255
|
||
|
|
44 -154.2571139948 0.333E-03 0.3697871473 0.0148788886 257.5935
|
||
|
|
51 -154.2570072067 0.299E-03 0.3692927633 0.0148555147 259.3058
|
||
|
|
52 -154.2570223284 0.293E-03 0.3693247428 0.0148598013 261.5636
|
||
|
|
56 -154.2569672174 0.272E-03 0.3688976085 0.0148525310 263.0895
|
||
|
|
58 -154.2569653628 0.259E-03 0.3690047063 0.0148480560 276.4405
|
||
|
|
69 -154.2568936145 0.238E-03 0.3686614436 0.0148342836 290.5095
|
||
|
|
76 -154.2569367825 0.225E-03 0.3688759924 0.0148427304 293.7535
|
||
|
|
82 -154.2569525052 0.212E-03 0.3689006706 0.0148477397 309.1789
|
||
|
|
89 -154.2570275821 0.198E-03 0.3691859008 0.0148663142 315.1865
|
||
|
|
105 -154.2570011150 0.186E-03 0.3691947588 0.0148564413 331.3684
|
||
|
|
113 -154.2570219098 0.181E-03 0.3692528789 0.0148633267 332.9925
|
||
|
|
117 -154.2570055492 0.176E-03 0.3691900339 0.0148595478 335.4455
|
||
|
|
118 -154.2569807405 0.177E-03 0.3690568212 0.0148547426 338.4495
|
||
|
|
120 -154.2569880578 0.174E-03 0.3691163517 0.0148555467 360.0645
|
||
|
|
129 -154.2570023231 0.163E-03 0.3690732530 0.0148621458 361.8395
|
||
|
|
141 -154.2571039408 0.155E-03 0.3696586115 0.0148805180 366.6135
|
||
|
|
143 -154.2571117122 0.154E-03 0.3697147392 0.0148814602 367.7345
|
||
|
|
149 -154.2571034171 0.147E-03 0.3696346077 0.0148808630 373.7725
|
||
|
|
152 -154.2571077057 0.144E-03 0.3696464669 0.0148817880 386.1765
|
||
|
|
153 -154.2571065248 0.143E-03 0.3696407621 0.0148815532 388.7655
|
||
|
|
156 -154.2570737294 0.142E-03 0.3694768174 0.0148747785 390.0084
|
||
|
|
160 -154.2570663965 0.141E-03 0.3694142619 0.0148744844 400.1537
|
||
|
|
170 -154.2570513176 0.141E-03 0.3693293772 0.0148714047 408.9743
|
||
|
|
175 -154.2569888643 0.138E-03 0.3689782868 0.0148598408 414.5271
|
||
|
|
182 -154.2569644045 0.133E-03 0.3687801470 0.0148569465 425.5878
|
||
|
|
197 -154.2569253659 0.126E-03 0.3685967423 0.0148473741 428.5003
|
||
|
|
201 -154.2569311648 0.125E-03 0.3686324778 0.0148482430 433.2987
|
||
|
|
207 -154.2568682602 0.125E-03 0.3683425928 0.0148343746 437.0633
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 747909
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.159332 GB ] [ VIRT MEM : 12.064346 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1192.161868 s ] [ CPU TIME: 83222.209835 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 737766
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.159332 GB ] [ VIRT MEM : 12.064346 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1192.163875 s ] [ CPU TIME: 83222.352506 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 737766
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 74
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8805261097894324
|
||
|
|
|
||
|
|
Summary at N_det = 747909
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.18465100
|
||
|
|
# PT2 -0.07224336 0.00011784
|
||
|
|
# rPT2 -0.07118695 0.00011612
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25689436 0.00011784
|
||
|
|
# E+rPT2 -154.25583795 0.00011612
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 747909
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 64191
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 9.441355689299546E-012
|
||
|
|
E = -154.184651001211
|
||
|
|
Variance = 0.368472720332416
|
||
|
|
PT norm = 0.121819610625175
|
||
|
|
PT2 = -7.224336071258616E-002
|
||
|
|
rPT2 = -7.118694519774030E-002
|
||
|
|
E+PT2 = -154.256894361923 +/- 1.178447490200836E-004
|
||
|
|
E+rPT2 = -154.255837946408 +/- 1.161215038667578E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -555.015708193171
|
||
|
|
Vee = 148.335002473309
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.972584911699
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0769 -154.26703393
|
||
|
|
-0.0836 -154.26880998
|
||
|
|
-0.0923 -154.26824635
|
||
|
|
-0.1036 -154.26932910
|
||
|
|
-0.1247 -154.26740714
|
||
|
|
-0.1576 -154.26570977
|
||
|
|
-0.2008 -154.26488524
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 181505
|
||
|
|
* Number of unique alpha determinants 181505
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.914635 GB ] [ VIRT MEM : 11.937267 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1211.563489 s ] [ CPU TIME: 84587.092476 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1495879
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 2.520158253610134
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1846510115 0.000000 0.161E-02
|
||
|
|
2 -154.1906991071 0.000001 0.192E-03
|
||
|
|
3 -154.1908773970 0.000000 0.254E-04
|
||
|
|
4 -154.1909224758 0.000000 0.363E-05
|
||
|
|
5 -154.1909336545 0.000000 0.877E-06
|
||
|
|
6 -154.1909366961 0.000000 0.314E-06
|
||
|
|
7 -154.1909375755 0.000000 0.542E-07
|
||
|
|
8 -154.1909377029 0.000000 0.984E-08
|
||
|
|
9 -154.1909377251 0.000000 0.119E-08
|
||
|
|
10 -154.1909377282 0.000000 0.192E-09
|
||
|
|
11 -154.1909377287 0.000000 0.356E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.507332 GB ] [ VIRT MEM : 12.726048 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1416.111084 s ] [ CPU TIME: 98504.949360 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.036263 GB ] [ VIRT MEM : 11.053673 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1416.296756 s ] [ CPU TIME: 98512.342930 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1909377287109
|
||
|
|
* S^2 of state 1 0.9753497216219363E-11
|
||
|
|
* Saved determinants 1495879
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.033047 GB ] [ VIRT MEM : 11.055637 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1432.532206 s ] [ CPU TIME: 98754.032808 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1472519
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.033047 GB ] [ VIRT MEM : 11.055637 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1432.535895 s ] [ CPU TIME: 98754.298416 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1472519
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 148
|
||
|
|
* PT2 Energy denominator -154.1909377287109
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.181850 GB ] [ VIRT MEM : 11.204456 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1433.349952 s ] [ CPU TIME: 98809.737860 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1472519
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.181850 GB ] [ VIRT MEM : 11.204456 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1433.353539 s ] [ CPU TIME: 98809.996084 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1472519
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 148
|
||
|
|
* Number of tasks 1592554
|
||
|
|
* Number of fragmented tasks 6449
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 16.21460718337446
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2546983920 0.110E-02 0.3309713071 0.0128404862 218.6816
|
||
|
|
4 -154.2556338277 0.125E-02 0.3352806706 0.0130469049 220.6331
|
||
|
|
5 -154.2561753101 0.111E-02 0.3383501136 0.0131440489 238.9472
|
||
|
|
6 -154.2562432429 0.893E-03 0.3386081190 0.0131714476 262.2931
|
||
|
|
8 -154.2558977163 0.739E-03 0.3377337017 0.0130637076 264.4837
|
||
|
|
9 -154.2560138038 0.674E-03 0.3393698581 0.0130497635 279.6827
|
||
|
|
11 -154.2557047703 0.602E-03 0.3384588997 0.0129638451 286.7791
|
||
|
|
12 -154.2559877958 0.614E-03 0.3398704092 0.0130229534 307.8451
|
||
|
|
14 -154.2565363977 0.622E-03 0.3430608722 0.0131189475 317.4796
|
||
|
|
19 -154.2567561416 0.489E-03 0.3440334041 0.0131671529 359.6301
|
||
|
|
20 -154.2567503714 0.463E-03 0.3441881678 0.0131586119 363.5661
|
||
|
|
22 -154.2570198598 0.460E-03 0.3455780591 0.0132112781 366.0967
|
||
|
|
27 -154.2570822503 0.401E-03 0.3457428878 0.0132265590 393.8021
|
||
|
|
30 -154.2570600239 0.372E-03 0.3454727358 0.0132302925 410.3051
|
||
|
|
32 -154.2572800717 0.383E-03 0.3466652199 0.0132727643 449.8815
|
||
|
|
41 -154.2573881404 0.350E-03 0.3469267595 0.0133034784 457.3953
|
||
|
|
42 -154.2573308675 0.346E-03 0.3466726638 0.0132903889 473.6631
|
||
|
|
47 -154.2574436739 0.320E-03 0.3473150571 0.0133102563 515.8611
|
||
|
|
69 -154.2574838812 0.243E-03 0.3473651380 0.0133234037 543.0361
|
||
|
|
82 -154.2574727600 0.236E-03 0.3471521621 0.0133260234 559.8291
|
||
|
|
87 -154.2574724679 0.225E-03 0.3470679726 0.0133283735 587.6030
|
||
|
|
93 -154.2575043874 0.223E-03 0.3473351159 0.0133312651 590.3811
|
||
|
|
98 -154.2575771745 0.222E-03 0.3476122200 0.0133492325 597.5400
|
||
|
|
107 -154.2574641209 0.217E-03 0.3470369254 0.0133267436 598.5870
|
||
|
|
109 -154.2574728182 0.213E-03 0.3470900278 0.0133283132 603.0391
|
||
|
|
110 -154.2574665267 0.214E-03 0.3470834256 0.0133261386 605.4600
|
||
|
|
112 -154.2574613437 0.210E-03 0.3470725364 0.0133249893 612.5520
|
||
|
|
113 -154.2574708704 0.209E-03 0.3470969580 0.0133275642 625.2501
|
||
|
|
114 -154.2574816200 0.207E-03 0.3471516201 0.0133294856 643.3140
|
||
|
|
115 -154.2574571330 0.207E-03 0.3470160838 0.0133248495 673.7881
|
||
|
|
128 -154.2574698576 0.189E-03 0.3470920374 0.0133277093 685.3331
|
||
|
|
141 -154.2574695024 0.182E-03 0.3470824656 0.0133275778 687.0271
|
||
|
|
151 -154.2574991361 0.177E-03 0.3472764796 0.0133324904 699.7462
|
||
|
|
153 -154.2575682235 0.178E-03 0.3475542698 0.0133490189 708.2520
|
||
|
|
154 -154.2575673351 0.177E-03 0.3475495097 0.0133489627 719.4331
|
||
|
|
160 -154.2576587506 0.176E-03 0.3480289521 0.0133670928 733.0891
|
||
|
|
170 -154.2576841124 0.170E-03 0.3481507461 0.0133728977 741.6711
|
||
|
|
175 -154.2576616883 0.168E-03 0.3480234075 0.0133689460 747.5788
|
||
|
|
176 -154.2576492360 0.168E-03 0.3479669420 0.0133662768 753.0461
|
||
|
|
179 -154.2576373511 0.166E-03 0.3479152195 0.0133637084 755.4461
|
||
|
|
182 -154.2576380556 0.164E-03 0.3478999893 0.0133642347 767.7233
|
||
|
|
188 -154.2576095802 0.160E-03 0.3477614738 0.0133583203 785.4366
|
||
|
|
197 -154.2575521852 0.155E-03 0.3474251399 0.0133481871 789.0793
|
||
|
|
203 -154.2575762572 0.152E-03 0.3475497937 0.0133530750 792.3611
|
||
|
|
207 -154.2576044809 0.152E-03 0.3476212277 0.0133612770 799.3367
|
||
|
|
208 -154.2576135193 0.152E-03 0.3476696555 0.0133629774 802.8534
|
||
|
|
218 -154.2576393567 0.149E-03 0.3477486285 0.0133695739 808.7041
|
||
|
|
222 -154.2576493575 0.147E-03 0.3477972680 0.0133716251 825.5450
|
||
|
|
232 -154.2576499102 0.141E-03 0.3478009891 0.0133718307 840.9330
|
||
|
|
235 -154.2576119992 0.136E-03 0.3475666013 0.0133652546 851.8980
|
||
|
|
250 -154.2576427323 0.131E-03 0.3477307497 0.0133709645 854.8301
|
||
|
|
251 -154.2576501990 0.131E-03 0.3477701570 0.0133723782 883.7430
|
||
|
|
272 -154.2576053418 0.124E-03 0.3475350819 0.0133633600 889.8880
|
||
|
|
288 -154.2575957705 0.120E-03 0.3474933263 0.0133612034 911.0439
|
||
|
|
302 -154.2575712845 0.118E-03 0.3473775811 0.0133562326 936.9902
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1495879
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.796955 GB ] [ VIRT MEM : 12.284748 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2375.945919 s ] [ CPU TIME: 165884.333665 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1472519
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.796955 GB ] [ VIRT MEM : 12.284748 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2375.949386 s ] [ CPU TIME: 165884.583195 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1472519
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 148
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8898051856275105
|
||
|
|
|
||
|
|
Summary at N_det = 1495879
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.19093773
|
||
|
|
# PT2 -0.06663011 0.00011454
|
||
|
|
# rPT2 -0.06575199 0.00011303
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25756784 0.00011454
|
||
|
|
# E+rPT2 -154.25668972 0.00011303
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 1495879
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 101198
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 9.753497216219363E-012
|
||
|
|
E = -154.190937728711
|
||
|
|
Variance = 0.347369113875679
|
||
|
|
PT norm = 0.115563843446785
|
||
|
|
PT2 = -6.663010893571945E-002
|
||
|
|
rPT2 = -6.575199097057691E-002
|
||
|
|
E+PT2 = -154.257567837647 +/- 1.145390461233311E-004
|
||
|
|
E+rPT2 = -154.256689719681 +/- 1.130295364479347E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -555.021721454720
|
||
|
|
Vee = 148.321080395090
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.986233523967
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0712 -154.26699446
|
||
|
|
-0.0769 -154.26701379
|
||
|
|
-0.0836 -154.26809609
|
||
|
|
-0.0923 -154.26798141
|
||
|
|
-0.1036 -154.26889120
|
||
|
|
-0.1247 -154.26750023
|
||
|
|
-0.1576 -154.26600639
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 333406
|
||
|
|
* Number of unique alpha determinants 333406
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.019768 GB ] [ VIRT MEM : 11.979851 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2435.278594 s ] [ CPU TIME: 170047.290161 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2991773
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 4.952757012099028
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1909377318 0.000000 0.112E-02
|
||
|
|
2 -154.1953962181 0.000000 0.982E-04
|
||
|
|
3 -154.1955039109 0.000000 0.143E-04
|
||
|
|
4 -154.1955259642 0.000000 0.136E-05
|
||
|
|
5 -154.1955299698 0.000000 0.363E-06
|
||
|
|
6 -154.1955311460 0.000000 0.139E-06
|
||
|
|
7 -154.1955315313 0.000000 0.270E-07
|
||
|
|
8 -154.1955316049 0.000000 0.539E-08
|
||
|
|
9 -154.1955316177 0.000000 0.784E-09
|
||
|
|
10 -154.1955316197 0.000000 0.138E-09
|
||
|
|
11 -154.1955316200 0.000000 0.263E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.975609 GB ] [ VIRT MEM : 15.326580 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3092.341332 s ] [ CPU TIME: 214384.857637 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.033302 GB ] [ VIRT MEM : 11.981842 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3092.690916 s ] [ CPU TIME: 214391.643649 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1955316199959
|
||
|
|
* S^2 of state 1 0.1155558850868983E-09
|
||
|
|
* Saved determinants 2991773
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.983032 GB ] [ VIRT MEM : 11.648758 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3124.694658 s ] [ CPU TIME: 214818.717930 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2936839
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.983032 GB ] [ VIRT MEM : 11.648758 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3124.701635 s ] [ CPU TIME: 214819.212683 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2936839
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 294
|
||
|
|
* PT2 Energy denominator -154.1955316199959
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.302940 GB ] [ VIRT MEM : 11.971836 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3126.623065 s ] [ CPU TIME: 214936.120157 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2936839
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.302940 GB ] [ VIRT MEM : 11.971836 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3126.630010 s ] [ CPU TIME: 214936.619685 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2936839
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 294
|
||
|
|
* Number of tasks 3145048
|
||
|
|
* Number of fragmented tasks 6694
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 27.65070956770331
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2580978750 0.113E-02 0.3298182331 0.0123740909 371.5047
|
||
|
|
4 -154.2585093311 0.902E-03 0.3321595969 0.0124508147 387.2465
|
||
|
|
5 -154.2581825843 0.814E-03 0.3301315232 0.0124033325 443.0506
|
||
|
|
6 -154.2583675596 0.684E-03 0.3307824070 0.0124518918 500.0666
|
||
|
|
8 -154.2581572730 0.575E-03 0.3303320640 0.0123846889 587.0025
|
||
|
|
12 -154.2575097321 0.571E-03 0.3270957379 0.0122554067 601.4957
|
||
|
|
13 -154.2578773367 0.576E-03 0.3289673627 0.0123260695 611.0601
|
||
|
|
14 -154.2580629318 0.537E-03 0.3300133581 0.0123614431 638.4035
|
||
|
|
18 -154.2579906657 0.495E-03 0.3295389231 0.0123514209 664.7943
|
||
|
|
19 -154.2579990480 0.468E-03 0.3297083595 0.0123490653 778.5585
|
||
|
|
27 -154.2581688056 0.420E-03 0.3310215136 0.0123663281 790.9635
|
||
|
|
29 -154.2582006402 0.398E-03 0.3311611347 0.0123731190 878.8614
|
||
|
|
30 -154.2582142847 0.387E-03 0.3311911919 0.0123782831 935.4290
|
||
|
|
34 -154.2581190917 0.358E-03 0.3308476680 0.0123539331 940.2345
|
||
|
|
41 -154.2584275255 0.359E-03 0.3324611854 0.0124139384 949.0505
|
||
|
|
43 -154.2585651502 0.358E-03 0.3331032707 0.0124438316 952.2335
|
||
|
|
44 -154.2585678947 0.350E-03 0.3330615362 0.0124460250 964.2835
|
||
|
|
45 -154.2586356090 0.353E-03 0.3335598091 0.0124550641 986.7415
|
||
|
|
46 -154.2585649821 0.352E-03 0.3331874128 0.0124414365 1011.7335
|
||
|
|
47 -154.2585177409 0.348E-03 0.3329794199 0.0124313280 1041.1035
|
||
|
|
54 -154.2584528427 0.331E-03 0.3327234223 0.0124152048 1069.7906
|
||
|
|
63 -154.2586553299 0.316E-03 0.3338724096 0.0124501754 1079.3446
|
||
|
|
69 -154.2586383813 0.296E-03 0.3337025677 0.0124506797 1114.7265
|
||
|
|
78 -154.2584783989 0.275E-03 0.3328355511 0.0124186286 1122.9835
|
||
|
|
81 -154.2584103004 0.273E-03 0.3325024497 0.0124038913 1150.6118
|
||
|
|
82 -154.2584117571 0.269E-03 0.3325226335 0.0124038889 1173.4932
|
||
|
|
86 -154.2584013693 0.264E-03 0.3324645997 0.0124017570 1175.8935
|
||
|
|
87 -154.2584714551 0.270E-03 0.3328651822 0.0124138454 1204.4249
|
||
|
|
93 -154.2584359323 0.258E-03 0.3326969520 0.0124061238 1208.7138
|
||
|
|
97 -154.2583936019 0.246E-03 0.3325022612 0.0123968681 1229.0690
|
||
|
|
105 -154.2584522559 0.238E-03 0.3327443390 0.0124108816 1236.8985
|
||
|
|
107 -154.2584216997 0.236E-03 0.3325861592 0.0124047588 1279.0386
|
||
|
|
114 -154.2583557998 0.222E-03 0.3322967060 0.0123896997 1291.5288
|
||
|
|
122 -154.2583670788 0.210E-03 0.3323459434 0.0123926136 1309.3767
|
||
|
|
125 -154.2583314376 0.206E-03 0.3322022428 0.0123840625 1321.8233
|
||
|
|
126 -154.2583127038 0.205E-03 0.3320481535 0.0123823617 1327.3555
|
||
|
|
128 -154.2582827600 0.203E-03 0.3318475823 0.0123781021 1357.8834
|
||
|
|
139 -154.2583295091 0.199E-03 0.3320898869 0.0123877241 1410.3255
|
||
|
|
152 -154.2583763453 0.195E-03 0.3323543810 0.0123963490 1423.9465
|
||
|
|
154 -154.2583901024 0.193E-03 0.3324080060 0.0123997352 1429.1385
|
||
|
|
156 -154.2583399389 0.188E-03 0.3321451442 0.0123898350 1441.4135
|
||
|
|
157 -154.2583307714 0.187E-03 0.3321130016 0.0123876093 1445.4442
|
||
|
|
158 -154.2583595715 0.188E-03 0.3322447695 0.0123938252 1455.8617
|
||
|
|
165 -154.2583990024 0.184E-03 0.3324732811 0.0124006337 1461.2675
|
||
|
|
168 -154.2584279816 0.185E-03 0.3326052112 0.0124071962 1476.8133
|
||
|
|
171 -154.2584319072 0.182E-03 0.3326939826 0.0124057557 1479.1595
|
||
|
|
172 -154.2584521028 0.182E-03 0.3328250483 0.0124089075 1509.4239
|
||
|
|
174 -154.2584396824 0.182E-03 0.3327386713 0.0124071356 1512.4805
|
||
|
|
179 -154.2584013146 0.178E-03 0.3325446269 0.0123993610 1514.0756
|
||
|
|
184 -154.2584161247 0.175E-03 0.3326133081 0.0124027011 1532.9977
|
||
|
|
188 -154.2583966800 0.174E-03 0.3324994236 0.0123989754 1536.4345
|
||
|
|
189 -154.2583817908 0.174E-03 0.3324199177 0.0123960984 1538.3845
|
||
|
|
190 -154.2583691290 0.174E-03 0.3323667196 0.0123932557 1546.1296
|
||
|
|
191 -154.2583654844 0.173E-03 0.3323416225 0.0123926997 1550.7431
|
||
|
|
198 -154.2583546506 0.168E-03 0.3322924828 0.0123904045 1559.0643
|
||
|
|
201 -154.2583386965 0.166E-03 0.3321985859 0.0123878126 1570.8048
|
||
|
|
203 -154.2583602816 0.165E-03 0.3323280789 0.0123915666 1610.9166
|
||
|
|
221 -154.2583672825 0.151E-03 0.3324122611 0.0123917470 1622.8026
|
||
|
|
229 -154.2583363270 0.148E-03 0.3322297297 0.0123863950 1643.2895
|
||
|
|
230 -154.2583184561 0.149E-03 0.3321340267 0.0123829789 1645.0864
|
||
|
|
232 -154.2582932163 0.148E-03 0.3319923804 0.0123784305 1647.3086
|
||
|
|
234 -154.2582953250 0.148E-03 0.3319988309 0.0123789180 1668.3598
|
||
|
|
247 -154.2582712572 0.144E-03 0.3318215339 0.0123759906 1686.0545
|
||
|
|
248 -154.2582667099 0.143E-03 0.3317982467 0.0123751291 1689.1307
|
||
|
|
251 -154.2582820430 0.142E-03 0.3318953676 0.0123775236 1717.2095
|
||
|
|
258 -154.2582812888 0.138E-03 0.3318599467 0.0123784133 1727.9993
|
||
|
|
267 -154.2582303288 0.134E-03 0.3316151933 0.0123676519 1737.7280
|
||
|
|
275 -154.2582014783 0.132E-03 0.3314755378 0.0123617115 1754.9197
|
||
|
|
279 -154.2582150585 0.131E-03 0.3315420748 0.0123643961 1761.8636
|
||
|
|
282 -154.2581955377 0.129E-03 0.3314243704 0.0123609453 1767.7175
|
||
|
|
290 -154.2581567247 0.127E-03 0.3312303437 0.0123530734 1787.8135
|
||
|
|
299 -154.2581366042 0.126E-03 0.3310962637 0.0123500828 1805.5677
|
||
|
|
316 -154.2581299736 0.120E-03 0.3310437252 0.0123493341 1826.7816
|
||
|
|
317 -154.2581276010 0.120E-03 0.3310340701 0.0123488423 1837.4330
|
||
|
|
329 -154.2581479264 0.117E-03 0.3311409153 0.0123525969 1841.9065
|
||
|
|
335 -154.2581325816 0.114E-03 0.3310336437 0.0123501627 1851.0861
|
||
|
|
342 -154.2581060586 0.113E-03 0.3308985216 0.0123448870 1856.8149
|
||
|
|
349 -154.2581004910 0.112E-03 0.3308737446 0.0123436977 1886.1804
|
||
|
|
361 -154.2580649761 0.108E-03 0.3307326398 0.0123353418 1894.2549
|
||
|
|
364 -154.2580795331 0.108E-03 0.3308107551 0.0123381135 1910.9343
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 2991773
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.527508 GB ] [ VIRT MEM : 13.583897 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5048.774195 s ] [ CPU TIME: 351157.350189 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2936839
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.527508 GB ] [ VIRT MEM : 13.583897 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5048.781095 s ] [ CPU TIME: 351157.839382 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2936839
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 294
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8965805054593703
|
||
|
|
|
||
|
|
Summary at N_det = 2991773
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.19553162
|
||
|
|
# PT2 -0.06253483 0.00010629
|
||
|
|
# rPT2 -0.06177281 0.00010499
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25806645 0.00010629
|
||
|
|
# E+rPT2 -154.25730443 0.00010499
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 2991773
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 158315
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.155558850868983E-010
|
||
|
|
E = -154.195531619996
|
||
|
|
Variance = 0.330729801185745
|
||
|
|
PT norm = 0.111066926880519
|
||
|
|
PT2 = -6.253482839756828E-002
|
||
|
|
rPT2 = -6.177280755300361E-002
|
||
|
|
E+PT2 = -154.258066448393 +/- 1.062859977501861E-004
|
||
|
|
E+rPT2 = -154.257304427549 +/- 1.049908451472864E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -555.026310912863
|
||
|
|
Vee = 148.310781580308
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.996527905608
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0658 -154.26684715
|
||
|
|
-0.0712 -154.26693247
|
||
|
|
-0.0769 -154.26697109
|
||
|
|
-0.0836 -154.26775324
|
||
|
|
-0.0923 -154.26778106
|
||
|
|
-0.1036 -154.26857022
|
||
|
|
-0.1247 -154.26751699
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 579119
|
||
|
|
* Number of unique alpha determinants 579119
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.970421 GB ] [ VIRT MEM : 15.030968 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5238.802631 s ] [ CPU TIME: 364396.065192 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5983611
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 9.646416917443275
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1955316225 0.000000 0.914E-03
|
||
|
|
2 -154.1994321483 0.000000 0.686E-04
|
||
|
|
3 -154.1995075409 0.000000 0.926E-05
|
||
|
|
4 -154.1995199540 0.000000 0.500E-06
|
||
|
|
5 -154.1995212303 0.000000 0.879E-07
|
||
|
|
6 -154.1995214396 0.000000 0.158E-07
|
||
|
|
7 -154.1995214841 0.000000 0.384E-08
|
||
|
|
8 -154.1995214938 0.000000 0.667E-09
|
||
|
|
9 -154.1995214954 0.000000 0.114E-09
|
||
|
|
10 -154.1995214957 0.000000 0.225E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.350521 GB ] [ VIRT MEM : 20.480572 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7102.443967 s ] [ CPU TIME: 492882.741903 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.555019 GB ] [ VIRT MEM : 13.613369 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7103.062037 s ] [ CPU TIME: 492889.859331 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1995214957194
|
||
|
|
* S^2 of state 1 0.1491982482279226E-09
|
||
|
|
* Saved determinants 5983611
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.593128 GB ] [ VIRT MEM : 13.664616 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7167.970808 s ] [ CPU TIME: 493715.243998 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5864658
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.593128 GB ] [ VIRT MEM : 13.664616 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7167.983838 s ] [ CPU TIME: 493716.167402 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5864658
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1995214957194
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.630352 GB ] [ VIRT MEM : 14.708893 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7172.334946 s ] [ CPU TIME: 493942.858653 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5864658
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.630352 GB ] [ VIRT MEM : 14.708893 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7172.347501 s ] [ CPU TIME: 493942.871119 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5864658
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 6121432
|
||
|
|
* Number of fragmented tasks 6803
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 27.95622242860496
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2590092429 0.123E-02 0.3211804951 0.0114871130 566.3458
|
||
|
|
4 -154.2587924296 0.841E-03 0.3193878457 0.0114760385 641.7528
|
||
|
|
5 -154.2593896164 0.893E-03 0.3205988459 0.0116646449 727.0617
|
||
|
|
6 -154.2582787360 0.132E-02 0.3138614871 0.0114807218 818.6606
|
||
|
|
7 -154.2588179823 0.133E-02 0.3162853709 0.0116033518 868.3839
|
||
|
|
8 -154.2593106475 0.125E-02 0.3183038368 0.0117215353 931.8614
|
||
|
|
9 -154.2593238849 0.107E-02 0.3187401640 0.0117075035 990.3328
|
||
|
|
11 -154.2590285411 0.928E-03 0.3173488142 0.0116468193 1010.4812
|
||
|
|
12 -154.2589593190 0.813E-03 0.3170554474 0.0116288340 1083.0749
|
||
|
|
14 -154.2587390806 0.749E-03 0.3162985230 0.0115689727 1135.9058
|
||
|
|
15 -154.2589563769 0.704E-03 0.3172737985 0.0116153415 1203.4477
|
||
|
|
19 -154.2584714999 0.631E-03 0.3148767887 0.0115134140 1261.1281
|
||
|
|
20 -154.2582726422 0.631E-03 0.3137102127 0.0114787015 1333.7429
|
||
|
|
24 -154.2584048394 0.558E-03 0.3145759416 0.0114998198 1391.6170
|
||
|
|
27 -154.2581033958 0.513E-03 0.3127738844 0.0114504336 1445.5474
|
||
|
|
28 -154.2580868598 0.494E-03 0.3127471414 0.0114450427 1500.4669
|
||
|
|
29 -154.2581688544 0.486E-03 0.3131778680 0.0114605644 1510.5654
|
||
|
|
30 -154.2582016853 0.471E-03 0.3133335749 0.0114680888 1566.6515
|
||
|
|
32 -154.2581136138 0.445E-03 0.3129207393 0.0114496993 1598.1620
|
||
|
|
34 -154.2581349362 0.421E-03 0.3130476127 0.0114525064 1642.8346
|
||
|
|
35 -154.2580102143 0.428E-03 0.3123533430 0.0114291208 1657.0048
|
||
|
|
37 -154.2580203385 0.402E-03 0.3123813094 0.0114315293 1660.1490
|
||
|
|
39 -154.2581898870 0.397E-03 0.3133963042 0.0114600780 1674.4417
|
||
|
|
40 -154.2582309652 0.384E-03 0.3136154465 0.0114670543 1677.1444
|
||
|
|
41 -154.2582069608 0.375E-03 0.3135252696 0.0114612476 1702.7837
|
||
|
|
42 -154.2581863177 0.361E-03 0.3134103788 0.0114577037 1795.5489
|
||
|
|
45 -154.2580947527 0.344E-03 0.3127889734 0.0114450757 1798.3693
|
||
|
|
47 -154.2582752714 0.350E-03 0.3138047763 0.0114779820 1836.6418
|
||
|
|
48 -154.2582495286 0.344E-03 0.3136815460 0.0114725435 1895.4299
|
||
|
|
55 -154.2582293539 0.312E-03 0.3135181668 0.0114716443 1920.4348
|
||
|
|
62 -154.2582523880 0.292E-03 0.3136765786 0.0114753008 1964.3468
|
||
|
|
63 -154.2582619709 0.287E-03 0.3137271158 0.0114767771 1973.6510
|
||
|
|
67 -154.2582080560 0.278E-03 0.3133531689 0.0114687813 1981.2882
|
||
|
|
71 -154.2581751383 0.272E-03 0.3132735357 0.0114594790 1987.5316
|
||
|
|
75 -154.2581371274 0.258E-03 0.3131309098 0.0114501262 2044.5319
|
||
|
|
76 -154.2581353007 0.256E-03 0.3131603311 0.0114487271 2065.2612
|
||
|
|
78 -154.2581743823 0.251E-03 0.3133366938 0.0114574936 2070.0798
|
||
|
|
81 -154.2582061125 0.243E-03 0.3135562712 0.0114617761 2084.4928
|
||
|
|
82 -154.2582112081 0.240E-03 0.3135717789 0.0114629900 2090.2441
|
||
|
|
86 -154.2582522056 0.235E-03 0.3138248552 0.0114691318 2151.6430
|
||
|
|
91 -154.2582505098 0.228E-03 0.3138222815 0.0114684488 2164.6278
|
||
|
|
94 -154.2582472478 0.221E-03 0.3137246544 0.0114705682 2178.2930
|
||
|
|
95 -154.2582418075 0.219E-03 0.3136827704 0.0114700943 2185.6538
|
||
|
|
97 -154.2582491369 0.222E-03 0.3136858588 0.0114725211 2192.7901
|
||
|
|
100 -154.2583025843 0.219E-03 0.3140085758 0.0114815321 2209.1209
|
||
|
|
103 -154.2583197636 0.214E-03 0.3140790577 0.0114856472 2213.8098
|
||
|
|
104 -154.2583424213 0.213E-03 0.3141715731 0.0114908153 2239.3528
|
||
|
|
105 -154.2583644349 0.212E-03 0.3143038739 0.0114946499 2262.2770
|
||
|
|
107 -154.2583718509 0.210E-03 0.3142942342 0.0114983634 2275.2430
|
||
|
|
113 -154.2583486126 0.205E-03 0.3142574832 0.0114913039 2289.9520
|
||
|
|
114 -154.2583619261 0.204E-03 0.3143183905 0.0114940107 2327.5183
|
||
|
|
122 -154.2583949191 0.201E-03 0.3145714774 0.0114981254 2353.8457
|
||
|
|
123 -154.2584394428 0.203E-03 0.3147990580 0.0115068898 2368.5216
|
||
|
|
125 -154.2584319334 0.200E-03 0.3147525894 0.0115053672 2405.1229
|
||
|
|
129 -154.2585246106 0.204E-03 0.3152780710 0.0115222876 2420.0961
|
||
|
|
131 -154.2585230872 0.203E-03 0.3152558484 0.0115223570 2437.7934
|
||
|
|
136 -154.2585368027 0.199E-03 0.3152910494 0.0115266008 2448.5772
|
||
|
|
137 -154.2585235692 0.198E-03 0.3152087209 0.0115243632 2486.9966
|
||
|
|
139 -154.2585070428 0.197E-03 0.3151213458 0.0115210257 2492.4938
|
||
|
|
141 -154.2585143242 0.197E-03 0.3151695549 0.0115220162 2512.3046
|
||
|
|
144 -154.2585326641 0.196E-03 0.3152505990 0.0115262819 2536.3809
|
||
|
|
149 -154.2585305455 0.190E-03 0.3152142504 0.0115267413 2537.7701
|
||
|
|
151 -154.2585339727 0.187E-03 0.3152564822 0.0115267664 2560.9964
|
||
|
|
154 -154.2585339902 0.186E-03 0.3153254553 0.0115243337 2570.6150
|
||
|
|
156 -154.2585071373 0.185E-03 0.3151510557 0.0115199837 2602.7811
|
||
|
|
159 -154.2584967406 0.185E-03 0.3151607868 0.0115154049 2607.2241
|
||
|
|
161 -154.2585184738 0.184E-03 0.3152849072 0.0115193269 2608.3649
|
||
|
|
162 -154.2585157998 0.183E-03 0.3152905307 0.0115182027 2643.2833
|
||
|
|
163 -154.2585102723 0.182E-03 0.3152595677 0.0115169892 2667.9768
|
||
|
|
171 -154.2584929129 0.176E-03 0.3151267408 0.0115152468 2692.9768
|
||
|
|
172 -154.2584938506 0.175E-03 0.3151317801 0.0115153185 2734.6659
|
||
|
|
184 -154.2585201489 0.164E-03 0.3153377447 0.0115178856 2743.9818
|
||
|
|
186 -154.2584908414 0.161E-03 0.3151930867 0.0115117948 2755.9878
|
||
|
|
188 -154.2585102552 0.160E-03 0.3152854508 0.0115158657 2775.1416
|
||
|
|
189 -154.2585121972 0.160E-03 0.3152876795 0.0115164843 2800.1486
|
||
|
|
195 -154.2584794400 0.155E-03 0.3150818023 0.0115114297 2806.9330
|
||
|
|
197 -154.2585081873 0.155E-03 0.3152415711 0.0115165567 2819.7900
|
||
|
|
198 -154.2585133806 0.154E-03 0.3152710156 0.0115174536 2830.6648
|
||
|
|
201 -154.2584947942 0.153E-03 0.3151272754 0.0115151156 2837.8018
|
||
|
|
202 -154.2585023862 0.152E-03 0.3151609336 0.0115168331 2863.0604
|
||
|
|
203 -154.2584943866 0.151E-03 0.3151201776 0.0115151573 2877.2227
|
||
|
|
210 -154.2585268917 0.149E-03 0.3153231269 0.0115206895 2880.4170
|
||
|
|
215 -154.2584927222 0.145E-03 0.3151335996 0.0115144761 2895.3105
|
||
|
|
218 -154.2584907177 0.144E-03 0.3151200287 0.0115141244 2938.1569
|
||
|
|
226 -154.2584810636 0.140E-03 0.3150908023 0.0115115819 2948.7504
|
||
|
|
227 -154.2584859784 0.139E-03 0.3151248459 0.0115123410 2950.7259
|
||
|
|
228 -154.2584771450 0.139E-03 0.3150734503 0.0115107526 2954.0329
|
||
|
|
230 -154.2584606515 0.138E-03 0.3149803605 0.0115077753 2971.2809
|
||
|
|
231 -154.2584531311 0.138E-03 0.3149299842 0.0115067227 2988.7958
|
||
|
|
234 -154.2584402214 0.137E-03 0.3148588222 0.0115043937 3001.5220
|
||
|
|
239 -154.2583873062 0.137E-03 0.3145878779 0.0114936804 3008.2059
|
||
|
|
242 -154.2583782398 0.135E-03 0.3145385139 0.0114919232 3020.1049
|
||
|
|
250 -154.2583927051 0.132E-03 0.3146206328 0.0114947701 3052.6019
|
||
|
|
258 -154.2583617518 0.129E-03 0.3144824525 0.0114881670 3058.7042
|
||
|
|
259 -154.2583703114 0.129E-03 0.3145296593 0.0114896806 3086.7695
|
||
|
|
260 -154.2583634552 0.129E-03 0.3145008477 0.0114881793 3095.8649
|
||
|
|
266 -154.2583369902 0.129E-03 0.3143911201 0.0114821993 3125.0770
|
||
|
|
275 -154.2583124761 0.129E-03 0.3142468611 0.0114780378 3144.5771
|
||
|
|
284 -154.2582998584 0.125E-03 0.3141572419 0.0114763898 3171.3718
|
||
|
|
287 -154.2583131878 0.125E-03 0.3142352665 0.0114786838 3173.0899
|
||
|
|
289 -154.2583075581 0.124E-03 0.3142098989 0.0114774411 3179.0071
|
||
|
|
296 -154.2583340142 0.124E-03 0.3143182958 0.0114838381 3199.0808
|
||
|
|
298 -154.2583283147 0.123E-03 0.3142893772 0.0114826824 3217.8191
|
||
|
|
299 -154.2583272735 0.123E-03 0.3142896900 0.0114822923 3235.2797
|
||
|
|
306 -154.2583215359 0.120E-03 0.3142963227 0.0114801098 3237.8469
|
||
|
|
313 -154.2583344789 0.118E-03 0.3143648602 0.0114824951 3268.0969
|
||
|
|
314 -154.2583290502 0.118E-03 0.3143274676 0.0114817217 3277.2858
|
||
|
|
322 -154.2583431365 0.117E-03 0.3143899266 0.0114846775 3296.1378
|
||
|
|
323 -154.2583343754 0.117E-03 0.3143412235 0.0114830475 3314.7940
|
||
|
|
342 -154.2583544972 0.113E-03 0.3144195423 0.0114878400 3345.2751
|
||
|
|
352 -154.2583883738 0.112E-03 0.3145974438 0.0114944671 3352.2851
|
||
|
|
357 -154.2583730546 0.112E-03 0.3145229520 0.0114913306 3379.2581
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 5983611
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.081516 GB ] [ VIRT MEM : 16.010658 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10574.662600 s ] [ CPU TIME: 733865.565018 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5864658
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.081516 GB ] [ VIRT MEM : 16.010658 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10574.675447 s ] [ CPU TIME: 733865.577778 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5864658
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9026809178972053
|
||
|
|
|
||
|
|
Summary at N_det = 5983611
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.19952150
|
||
|
|
# PT2 -0.05883450 0.00011118
|
||
|
|
# rPT2 -0.05816632 0.00010991
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25835599 0.00011118
|
||
|
|
# E+rPT2 -154.25768782 0.00010991
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 5983611
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 252742
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.491982482279226E-010
|
||
|
|
E = -154.199521495719
|
||
|
|
Variance = 0.314451329033882
|
||
|
|
PT norm = 0.107179047763488
|
||
|
|
PT2 = -5.883449893726843E-002
|
||
|
|
rPT2 = -5.816632213674672E-002
|
||
|
|
E+PT2 = -154.258355994657 +/- 1.111751146146505E-004
|
||
|
|
E+rPT2 = -154.257687817856 +/- 1.099125113168803E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -555.028729920099
|
||
|
|
Vee = 148.301097868337
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.004640749091
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0618 -154.26387124
|
||
|
|
-0.0658 -154.26539588
|
||
|
|
-0.0712 -154.26613674
|
||
|
|
-0.0769 -154.26645738
|
||
|
|
-0.0836 -154.26721337
|
||
|
|
-0.0923 -154.26739774
|
||
|
|
-0.1036 -154.26815946
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 952200
|
||
|
|
* Number of unique alpha determinants 952200
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.118439 GB ] [ VIRT MEM : 17.690929 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11296.642112 s ] [ CPU TIME: 783985.476473 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 11967234
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 18.68405694141984
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1995214958 0.000000 0.120E-02
|
||
|
|
2 -154.2047486036 0.000000 0.117E-03
|
||
|
|
3 -154.2048657093 0.000000 0.139E-04
|
||
|
|
4 -154.2048852274 0.000000 0.851E-06
|
||
|
|
5 -154.2048874710 0.000000 0.186E-06
|
||
|
|
6 -154.2048879249 0.000000 0.410E-07
|
||
|
|
7 -154.2048880438 0.000000 0.129E-07
|
||
|
|
8 -154.2048880748 0.000000 0.292E-08
|
||
|
|
9 -154.2048880814 0.000000 0.449E-09
|
||
|
|
10 -154.2048880826 0.000000 0.900E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.653343 GB ] [ VIRT MEM : 31.370632 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18421.230455 s ] [ CPU TIME: 1276080.875447 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.062153 GB ] [ VIRT MEM : 17.638195 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18422.534621 s ] [ CPU TIME: 1276088.488310 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2048880825802
|
||
|
|
* S^2 of state 1 0.1940332067366057E-09
|
||
|
|
* Saved determinants 11967234
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.976490 GB ] [ VIRT MEM : 15.732403 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18552.228407 s ] [ CPU TIME: 1277658.496742 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11732889
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.976490 GB ] [ VIRT MEM : 15.732403 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18552.254017 s ] [ CPU TIME: 1277660.310887 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11732889
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.2048880825802
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.963146 GB ] [ VIRT MEM : 17.726559 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18561.420089 s ] [ CPU TIME: 1278090.423175 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11732889
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.963146 GB ] [ VIRT MEM : 17.726559 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18561.444534 s ] [ CPU TIME: 1278090.447504 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11732889
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 11990391
|
||
|
|
* Number of fragmented tasks 6884
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 28.56096556421369
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2582546190 0.234E-02 0.2870924547 0.0103653964 893.2507
|
||
|
|
4 -154.2576174471 0.166E-02 0.2837001331 0.0102363544 1038.9998
|
||
|
|
5 -154.2583791505 0.150E-02 0.2878448387 0.0103777826 1218.9937
|
||
|
|
6 -154.2591296027 0.144E-02 0.2920078605 0.0105180307 1343.1914
|
||
|
|
7 -154.2590538318 0.116E-02 0.2921479024 0.0104787797 1490.6625
|
||
|
|
8 -154.2594868584 0.107E-02 0.2948095347 0.0105499957 1580.1475
|
||
|
|
9 -154.2592584241 0.879E-03 0.2941717543 0.0104841009 1736.6305
|
||
|
|
10 -154.2592422872 0.779E-03 0.2941399573 0.0104741651 1746.3986
|
||
|
|
12 -154.2589419122 0.671E-03 0.2921762045 0.0104297561 1839.0296
|
||
|
|
14 -154.2583181421 0.700E-03 0.2886795804 0.0103209680 1993.8136
|
||
|
|
18 -154.2580561879 0.573E-03 0.2876400733 0.0102582445 2021.9086
|
||
|
|
19 -154.2582196386 0.566E-03 0.2887372662 0.0102829180 2191.1807
|
||
|
|
20 -154.2584200525 0.609E-03 0.2898238830 0.0103218878 2227.6577
|
||
|
|
21 -154.2584011030 0.579E-03 0.2896643690 0.0103188505 2278.0751
|
||
|
|
22 -154.2584937115 0.555E-03 0.2900370116 0.0103405691 2297.8698
|
||
|
|
24 -154.2583231783 0.531E-03 0.2893162843 0.0103006919 2327.5252
|
||
|
|
26 -154.2582615316 0.485E-03 0.2890743152 0.0102852743 2366.2956
|
||
|
|
27 -154.2583384970 0.472E-03 0.2893480708 0.0103052511 2529.6825
|
||
|
|
28 -154.2584465269 0.468E-03 0.2900743446 0.0103204061 2547.2087
|
||
|
|
29 -154.2585250615 0.459E-03 0.2904114826 0.0103371495 2629.8927
|
||
|
|
30 -154.2585070479 0.444E-03 0.2902648669 0.0103354392 2722.9776
|
||
|
|
32 -154.2584299993 0.422E-03 0.2897994546 0.0103230003 2805.2038
|
||
|
|
33 -154.2585581431 0.428E-03 0.2906735270 0.0103404874 2819.8907
|
||
|
|
35 -154.2583741769 0.418E-03 0.2896351362 0.0103087071 2822.0400
|
||
|
|
36 -154.2582862353 0.415E-03 0.2891904881 0.0102910145 2995.4134
|
||
|
|
41 -154.2582600983 0.379E-03 0.2890180436 0.0102875325 3012.3827
|
||
|
|
42 -154.2582662713 0.374E-03 0.2890554063 0.0102886126 3085.1295
|
||
|
|
43 -154.2581857721 0.374E-03 0.2887296928 0.0102701932 3119.6936
|
||
|
|
44 -154.2581871502 0.362E-03 0.2887363172 0.0102700070 3139.7489
|
||
|
|
45 -154.2582098764 0.354E-03 0.2889066676 0.0102726692 3248.9847
|
||
|
|
54 -154.2587164619 0.400E-03 0.2916172866 0.0103695907 3310.2107
|
||
|
|
58 -154.2587738502 0.370E-03 0.2919267801 0.0103806392 3337.9346
|
||
|
|
60 -154.2587646368 0.365E-03 0.2919107290 0.0103775462 3348.5128
|
||
|
|
63 -154.2588975272 0.360E-03 0.2927174955 0.0104004176 3354.8176
|
||
|
|
64 -154.2588580267 0.357E-03 0.2925819837 0.0103904249 3372.7506
|
||
|
|
67 -154.2588384008 0.347E-03 0.2925017463 0.0103861247 3377.7668
|
||
|
|
68 -154.2589536657 0.361E-03 0.2931125747 0.0104085225 3433.6548
|
||
|
|
69 -154.2589379510 0.356E-03 0.2930901435 0.0104035534 3493.2771
|
||
|
|
75 -154.2590112509 0.343E-03 0.2935588300 0.0104148060 3503.5714
|
||
|
|
76 -154.2590080949 0.339E-03 0.2935200283 0.0104149695 3518.5447
|
||
|
|
77 -154.2590124366 0.334E-03 0.2935418984 0.0104159003 3573.5105
|
||
|
|
80 -154.2589666448 0.314E-03 0.2932158293 0.0104092386 3591.8866
|
||
|
|
81 -154.2590009840 0.312E-03 0.2933764168 0.0104165993 3617.5176
|
||
|
|
82 -154.2590273764 0.309E-03 0.2935042167 0.0104223256 3646.9347
|
||
|
|
84 -154.2590000903 0.305E-03 0.2933874646 0.0104158427 3661.4738
|
||
|
|
86 -154.2590223633 0.304E-03 0.2935451591 0.0104189483 3697.4887
|
||
|
|
87 -154.2590072859 0.301E-03 0.2934179553 0.0104176183 3717.0399
|
||
|
|
89 -154.2590989682 0.301E-03 0.2939079488 0.0104349821 3741.4768
|
||
|
|
92 -154.2591454918 0.293E-03 0.2942054766 0.0104428860 3802.3131
|
||
|
|
96 -154.2592500072 0.285E-03 0.2948033221 0.0104614454 3807.4532
|
||
|
|
98 -154.2592373658 0.277E-03 0.2947573519 0.0104582630 3823.3886
|
||
|
|
100 -154.2592341302 0.274E-03 0.2947929537 0.0104559682 3851.1599
|
||
|
|
103 -154.2591951592 0.267E-03 0.2945641343 0.0104496619 3858.4436
|
||
|
|
104 -154.2591776503 0.265E-03 0.2944823877 0.0104460758 3890.8486
|
||
|
|
105 -154.2591837568 0.263E-03 0.2945116660 0.0104473328 3927.9957
|
||
|
|
107 -154.2591617938 0.259E-03 0.2943857732 0.0104431251 3930.7290
|
||
|
|
109 -154.2591916784 0.256E-03 0.2945551862 0.0104484277 3946.2856
|
||
|
|
111 -154.2591484799 0.253E-03 0.2943069946 0.0104408848 3964.5186
|
||
|
|
112 -154.2591215782 0.252E-03 0.2941608939 0.0104357078 3990.8296
|
||
|
|
113 -154.2591705162 0.254E-03 0.2943934029 0.0104458847 4005.7976
|
||
|
|
114 -154.2591915924 0.253E-03 0.2945076541 0.0104498136 4011.7407
|
||
|
|
115 -154.2591888500 0.251E-03 0.2944642327 0.0104501894 4039.4986
|
||
|
|
119 -154.2592181226 0.244E-03 0.2946099064 0.0104561868 4059.0609
|
||
|
|
120 -154.2592019770 0.243E-03 0.2945097424 0.0104534523 4084.4658
|
||
|
|
123 -154.2592076289 0.238E-03 0.2945517674 0.0104544106 4106.0079
|
||
|
|
125 -154.2591824701 0.236E-03 0.2944221439 0.0104495842 4199.7900
|
||
|
|
128 -154.2591792500 0.235E-03 0.2944342754 0.0104480560 4227.8828
|
||
|
|
129 -154.2591712873 0.233E-03 0.2944033118 0.0104461001 4252.8146
|
||
|
|
136 -154.2592076478 0.226E-03 0.2945783338 0.0104535748 4263.0386
|
||
|
|
137 -154.2591797139 0.224E-03 0.2944012025 0.0104492093 4329.6845
|
||
|
|
143 -154.2591215046 0.219E-03 0.2940423989 0.0104394889 4358.7207
|
||
|
|
145 -154.2591333290 0.216E-03 0.2941096104 0.0104417184 4372.8318
|
||
|
|
146 -154.2591277063 0.214E-03 0.2940576931 0.0104412963 4374.7677
|
||
|
|
148 -154.2591142305 0.212E-03 0.2939665328 0.0104395024 4419.1158
|
||
|
|
149 -154.2591079187 0.211E-03 0.2938863730 0.0104401938 4454.6376
|
||
|
|
153 -154.2590577668 0.209E-03 0.2936093122 0.0104311859 4476.9908
|
||
|
|
155 -154.2590195016 0.208E-03 0.2933981834 0.0104240824 4485.5554
|
||
|
|
156 -154.2590193156 0.205E-03 0.2934401710 0.0104227476 4511.8060
|
||
|
|
158 -154.2590351641 0.204E-03 0.2934645755 0.0104276312 4555.0975
|
||
|
|
160 -154.2590620562 0.203E-03 0.2936125725 0.0104326847 4557.3633
|
||
|
|
161 -154.2590581010 0.202E-03 0.2935667604 0.0104326992 4602.5758
|
||
|
|
167 -154.2590413580 0.195E-03 0.2934661480 0.0104300505 4607.2446
|
||
|
|
168 -154.2590378104 0.194E-03 0.2934340619 0.0104298058 4618.5629
|
||
|
|
169 -154.2590208722 0.193E-03 0.2933525265 0.0104263123 4621.7362
|
||
|
|
170 -154.2590483525 0.194E-03 0.2934926880 0.0104318022 4665.0767
|
||
|
|
172 -154.2590247118 0.191E-03 0.2933708440 0.0104271682 4689.7772
|
||
|
|
174 -154.2590536440 0.191E-03 0.2935055341 0.0104333423 4709.0797
|
||
|
|
175 -154.2590228181 0.192E-03 0.2933347148 0.0104277468 4755.0847
|
||
|
|
181 -154.2590031314 0.187E-03 0.2932236771 0.0104241559 4783.5597
|
||
|
|
184 -154.2590235889 0.184E-03 0.2933641915 0.0104271443 4786.0950
|
||
|
|
186 -154.2590563801 0.181E-03 0.2934918038 0.0104351576 4799.3713
|
||
|
|
187 -154.2590508057 0.181E-03 0.2934625954 0.0104340018 4809.0940
|
||
|
|
188 -154.2590604880 0.180E-03 0.2934932370 0.0104366745 4812.4379
|
||
|
|
189 -154.2590676526 0.179E-03 0.2935736874 0.0104368361 4820.7726
|
||
|
|
190 -154.2590767469 0.178E-03 0.2936336785 0.0104381384 4847.8444
|
||
|
|
191 -154.2590834227 0.178E-03 0.2936708919 0.0104394457 4851.9257
|
||
|
|
193 -154.2590754772 0.176E-03 0.2936363883 0.0104375752 4894.1377
|
||
|
|
195 -154.2590669902 0.174E-03 0.2935998943 0.0104356226 4897.4149
|
||
|
|
197 -154.2590690753 0.172E-03 0.2936008884 0.0104364717 4936.1888
|
||
|
|
198 -154.2590523403 0.172E-03 0.2934968616 0.0104336170 4956.2276
|
||
|
|
209 -154.2590253985 0.172E-03 0.2933532046 0.0104287246 4998.0547
|
||
|
|
212 -154.2590566778 0.170E-03 0.2935064514 0.0104351486 5017.8151
|
||
|
|
214 -154.2590610003 0.169E-03 0.2935626940 0.0104349484 5037.9844
|
||
|
|
217 -154.2590513320 0.167E-03 0.2935192847 0.0104328546 5044.3536
|
||
|
|
218 -154.2590622283 0.166E-03 0.2935844033 0.0104346557 5080.5475
|
||
|
|
222 -154.2590649485 0.164E-03 0.2936060111 0.0104350375 5109.7900
|
||
|
|
226 -154.2590943146 0.162E-03 0.2937948056 0.0104396387 5131.6367
|
||
|
|
231 -154.2590526577 0.161E-03 0.2935736525 0.0104316640 5207.0751
|
||
|
|
235 -154.2590687829 0.159E-03 0.2936695272 0.0104345241 5230.5569
|
||
|
|
245 -154.2591281287 0.155E-03 0.2939838934 0.0104462831 5252.3948
|
||
|
|
251 -154.2591158524 0.152E-03 0.2939068584 0.0104441892 5258.8233
|
||
|
|
253 -154.2591150205 0.151E-03 0.2939010484 0.0104439991 5261.2177
|
||
|
|
254 -154.2591250789 0.151E-03 0.2939565176 0.0104458167 5290.1288
|
||
|
|
256 -154.2591454445 0.151E-03 0.2940546457 0.0104500080 5313.4099
|
||
|
|
259 -154.2591567660 0.148E-03 0.2941357266 0.0104515241 5334.7438
|
||
|
|
263 -154.2591438667 0.147E-03 0.2940884625 0.0104485042 5348.4579
|
||
|
|
266 -154.2591288382 0.146E-03 0.2940112286 0.0104454744 5375.2537
|
||
|
|
268 -154.2591176092 0.145E-03 0.2939417514 0.0104434421 5404.6286
|
||
|
|
272 -154.2591543923 0.145E-03 0.2941290773 0.0104505826 5420.1717
|
||
|
|
275 -154.2591526004 0.143E-03 0.2941422489 0.0104496995 5424.2798
|
||
|
|
277 -154.2591488994 0.142E-03 0.2941241936 0.0104490564 5433.6526
|
||
|
|
279 -154.2591695404 0.143E-03 0.2942359843 0.0104529135 5435.6916
|
||
|
|
280 -154.2591688651 0.143E-03 0.2942371608 0.0104527047 5465.8410
|
||
|
|
287 -154.2592198129 0.141E-03 0.2944556456 0.0104643059 5472.7062
|
||
|
|
288 -154.2592153199 0.140E-03 0.2944326620 0.0104634368 5484.2495
|
||
|
|
290 -154.2592320762 0.140E-03 0.2945252126 0.0104665349 5507.9178
|
||
|
|
292 -154.2592394937 0.141E-03 0.2945588506 0.0104680254 5519.0025
|
||
|
|
296 -154.2592348494 0.139E-03 0.2945212234 0.0104675490 5528.9138
|
||
|
|
297 -154.2592317685 0.139E-03 0.2945065852 0.0104668548 5545.0419
|
||
|
|
299 -154.2592485059 0.138E-03 0.2945872034 0.0104702988 5589.9392
|
||
|
|
305 -154.2592373810 0.137E-03 0.2945311826 0.0104679245 5591.2404
|
||
|
|
307 -154.2592371432 0.135E-03 0.2945296597 0.0104677995 5626.2610
|
||
|
|
311 -154.2592365802 0.135E-03 0.2945330132 0.0104674644 5633.9178
|
||
|
|
313 -154.2592325156 0.134E-03 0.2945139554 0.0104665341 5644.1436
|
||
|
|
316 -154.2592370105 0.133E-03 0.2945418758 0.0104673020 5684.6296
|
||
|
|
322 -154.2592324910 0.131E-03 0.2945338425 0.0104658317 5687.0315
|
||
|
|
324 -154.2592145944 0.131E-03 0.2944465139 0.0104622359 5699.0706
|
||
|
|
327 -154.2592093044 0.129E-03 0.2943915258 0.0104619576 5719.0648
|
||
|
|
328 -154.2592113098 0.129E-03 0.2943945204 0.0104625793 5740.8799
|
||
|
|
331 -154.2592003193 0.128E-03 0.2943440340 0.0104601895 5743.6965
|
||
|
|
338 -154.2592122412 0.128E-03 0.2943983677 0.0104626480 5761.7786
|
||
|
|
342 -154.2592077403 0.128E-03 0.2943887099 0.0104614045 5800.9526
|
||
|
|
343 -154.2592091332 0.127E-03 0.2943964045 0.0104617127 5804.4368
|
||
|
|
346 -154.2591974538 0.126E-03 0.2943354383 0.0104595076 5826.2989
|
||
|
|
351 -154.2592201701 0.126E-03 0.2944320248 0.0104646379 5827.3507
|
||
|
|
352 -154.2592204145 0.126E-03 0.2944342867 0.0104646764 5883.6876
|
||
|
|
362 -154.2592275873 0.124E-03 0.2944855329 0.0104655889 5941.0066
|
||
|
|
379 -154.2592738075 0.121E-03 0.2947638272 0.0104733989 5958.0449
|
||
|
|
380 -154.2592753755 0.121E-03 0.2947740004 0.0104736309 5983.5036
|
||
|
|
388 -154.2592781586 0.120E-03 0.2947844600 0.0104742587 6020.1720
|
||
|
|
389 -154.2592831635 0.119E-03 0.2948137882 0.0104751153 6057.0948
|
||
|
|
403 -154.2592461041 0.116E-03 0.2945838294 0.0104690236 6086.5726
|
||
|
|
405 -154.2592539687 0.116E-03 0.2946214485 0.0104705904 6100.6476
|
||
|
|
406 -154.2592464431 0.116E-03 0.2945774727 0.0104692397 6102.4026
|
||
|
|
421 -154.2592856901 0.113E-03 0.2948391261 0.0104750692 6136.9000
|
||
|
|
423 -154.2592864748 0.113E-03 0.2948450339 0.0104751271 6143.5598
|
||
|
|
426 -154.2592847800 0.112E-03 0.2948291329 0.0104749536 6163.6227
|
||
|
|
430 -154.2592885611 0.111E-03 0.2948551616 0.0104754044 6177.7779
|
||
|
|
432 -154.2592743296 0.111E-03 0.2947802352 0.0104726775 6185.9836
|
||
|
|
437 -154.2592934998 0.110E-03 0.2948806545 0.0104763284 6192.9376
|
||
|
|
440 -154.2592748678 0.109E-03 0.2947890963 0.0104725353 6221.0340
|
||
|
|
441 -154.2592824633 0.109E-03 0.2948291669 0.0104739925 6255.0207
|
||
|
|
452 -154.2592503362 0.107E-03 0.2946551611 0.0104679565 6256.0223
|
||
|
|
456 -154.2592436254 0.106E-03 0.2946116493 0.0104668660 6280.3255
|
||
|
|
473 -154.2592628136 0.106E-03 0.2947354941 0.0104698907 6304.0959
|
||
|
|
474 -154.2592595688 0.106E-03 0.2947254523 0.0104690635 6311.0025
|
||
|
|
479 -154.2592366743 0.105E-03 0.2946065144 0.0104646505 6337.8641
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 11967234
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.466942 GB ] [ VIRT MEM : 20.416561 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24943.538031 s ] [ CPU TIME: 1729251.445148 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11732889
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.466942 GB ] [ VIRT MEM : 20.416561 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24943.563380 s ] [ CPU TIME: 1729251.470381 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11732889
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9101612252805961
|
||
|
|
|
||
|
|
Summary at N_det = 11967234
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.20488808
|
||
|
|
# PT2 -0.05434666 0.00010455
|
||
|
|
# rPT2 -0.05378385 0.00010347
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25923475 0.00010455
|
||
|
|
# E+rPT2 -154.25867194 0.00010347
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 11967234
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 442538
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.940332067366057E-010
|
||
|
|
E = -154.204888082580
|
||
|
|
Variance = 0.294596037402438
|
||
|
|
PT norm = 0.102295006547076
|
||
|
|
PT2 = -5.434666250095626E-002
|
||
|
|
rPT2 = -5.378385382089914E-002
|
||
|
|
E+PT2 = -154.259234745081 +/- 1.045489597686166E-004
|
||
|
|
E+rPT2 = -154.258671936401 +/- 1.034662610463596E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -555.033040186468
|
||
|
|
Vee = 148.289257464164
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.015424832772
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0582 -154.27074953
|
||
|
|
-0.0618 -154.26790987
|
||
|
|
-0.0658 -154.26723209
|
||
|
|
-0.0712 -154.26702051
|
||
|
|
-0.0769 -154.26696768
|
||
|
|
-0.0836 -154.26739588
|
||
|
|
-0.0923 -154.26749265
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 1521039
|
||
|
|
* Number of unique alpha determinants 1521039
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.975170 GB ] [ VIRT MEM : 23.519638 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27876.616777 s ] [ CPU TIME: 1933597.411262 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 23934484
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 36.23550263047218
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.2048880845 0.000000 0.154E-02
|
||
|
|
2 -154.2117557020 0.000000 0.194E-03
|
||
|
|
3 -154.2119433334 0.000000 0.214E-04
|
||
|
|
4 -154.2119755695 0.000000 0.161E-05
|
||
|
|
5 -154.2119798652 0.000000 0.358E-06
|
||
|
|
6 -154.2119807663 0.000000 0.636E-07
|
||
|
|
7 -154.2119809587 0.000000 0.168E-07
|
||
|
|
8 -154.2119810008 0.000000 0.382E-08
|
||
|
|
9 -154.2119810097 0.000000 0.731E-09
|
||
|
|
10 -154.2119810116 0.000000 0.144E-09
|
||
|
|
11 -154.2119810120 0.000000 0.318E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 42.236958 GB ] [ VIRT MEM : 50.982544 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59939.842682 s ] [ CPU TIME: 4161682.346280 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.806393 GB ] [ VIRT MEM : 23.340923 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59942.426023 s ] [ CPU TIME: 4161690.084003 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2119810120176
|
||
|
|
* S^2 of state 1 0.2759766824144441E-10
|
||
|
|
* Saved determinants 23934484
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.065170 GB ] [ VIRT MEM : 23.605446 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60203.021974 s ] [ CPU TIME: 4164734.293456 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 23500458
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.065170 GB ] [ VIRT MEM : 23.605446 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60203.074882 s ] [ CPU TIME: 4164738.094196 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 23500458
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.2119810120176
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.770493 GB ] [ VIRT MEM : 26.030479 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60221.281951 s ] [ CPU TIME: 4165492.420809 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 23500458
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.770493 GB ] [ VIRT MEM : 26.030479 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60221.332542 s ] [ CPU TIME: 4165492.471225 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 23500458
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 23761629
|
||
|
|
* Number of fragmented tasks 7027
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 29.77129459999502
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2591977482 0.211E-03 0.2600843941 0.0089575649 1455.1554
|
||
|
|
4 -154.2590428544 0.188E-03 0.2593884682 0.0089208980 1809.4367
|
||
|
|
5 -154.2592142305 0.202E-03 0.2601807992 0.0089636986 2038.9886
|
||
|
|
6 -154.2584049979 0.868E-03 0.2559018776 0.0088097013 2300.3642
|
||
|
|
7 -154.2582468186 0.663E-03 0.2557267801 0.0087479838 2585.0817
|
||
|
|
8 -154.2580240223 0.610E-03 0.2545185672 0.0087086353 2845.7994
|
||
|
|
9 -154.2584742420 0.700E-03 0.2563166779 0.0088158871 3137.9387
|
||
|
|
12 -154.2592233308 0.830E-03 0.2607737735 0.0089440621 3280.7629
|
||
|
|
14 -154.2596636240 0.777E-03 0.2629837554 0.0090321843 3453.6675
|
||
|
|
15 -154.2596827806 0.698E-03 0.2631700191 0.0090327599 3663.7894
|
||
|
|
17 -154.2595435078 0.672E-03 0.2620632593 0.0090178636 3681.8448
|
||
|
|
18 -154.2593820538 0.654E-03 0.2614633425 0.0089782629 3708.9155
|
||
|
|
19 -154.2594342148 0.620E-03 0.2619271105 0.0089809540 3889.9963
|
||
|
|
20 -154.2591743687 0.625E-03 0.2604432077 0.0089336988 4178.2533
|
||
|
|
24 -154.2592439244 0.531E-03 0.2612835340 0.0089306928 4323.3710
|
||
|
|
26 -154.2591605640 0.495E-03 0.2609541954 0.0089112217 4391.8897
|
||
|
|
27 -154.2591620766 0.476E-03 0.2608314977 0.0089147552 4533.5224
|
||
|
|
28 -154.2590810112 0.466E-03 0.2602907993 0.0089035200 4722.1980
|
||
|
|
29 -154.2592310928 0.474E-03 0.2612330583 0.0089278872 4755.1989
|
||
|
|
30 -154.2592081172 0.473E-03 0.2610827540 0.0089250887 4864.9965
|
||
|
|
32 -154.2593101547 0.458E-03 0.2616196287 0.0089459199 5057.4537
|
||
|
|
34 -154.2594990419 0.474E-03 0.2627309965 0.0089804612 5214.6480
|
||
|
|
36 -154.2597791768 0.497E-03 0.2642406678 0.0090328139 5251.7322
|
||
|
|
37 -154.2597489243 0.484E-03 0.2640619042 0.0090274679 5354.6579
|
||
|
|
39 -154.2598170407 0.463E-03 0.2643060738 0.0090429824 5373.6509
|
||
|
|
40 -154.2598414223 0.452E-03 0.2645169182 0.0090451831 5438.2655
|
||
|
|
42 -154.2598096211 0.438E-03 0.2643250716 0.0090401107 5607.8770
|
||
|
|
44 -154.2596865348 0.426E-03 0.2635563060 0.0090200734 5624.9795
|
||
|
|
45 -154.2596887520 0.416E-03 0.2635791407 0.0090198345 5789.2555
|
||
|
|
50 -154.2597259446 0.382E-03 0.2637931900 0.0090269399 5837.2794
|
||
|
|
51 -154.2597271113 0.375E-03 0.2637813057 0.0090278959 5849.1633
|
||
|
|
52 -154.2597211128 0.367E-03 0.2637441662 0.0090274572 5903.4423
|
||
|
|
53 -154.2596564106 0.365E-03 0.2634388990 0.0090134829 5997.0778
|
||
|
|
54 -154.2596881421 0.360E-03 0.2635944046 0.0090198997 6050.3147
|
||
|
|
56 -154.2597758564 0.357E-03 0.2641037649 0.0090347493 6085.4004
|
||
|
|
58 -154.2596920453 0.346E-03 0.2636992979 0.0090170841 6098.0380
|
||
|
|
60 -154.2597360539 0.337E-03 0.2639227059 0.0090252504 6116.7375
|
||
|
|
62 -154.2596943542 0.328E-03 0.2637147242 0.0090167895 6251.2665
|
||
|
|
67 -154.2596194552 0.310E-03 0.2633325130 0.0090020677 6254.6426
|
||
|
|
68 -154.2595933761 0.306E-03 0.2631565434 0.0089984510 6267.2822
|
||
|
|
69 -154.2596065579 0.302E-03 0.2632642079 0.0090001974 6381.2254
|
||
|
|
71 -154.2596028436 0.294E-03 0.2632430987 0.0089995574 6417.0909
|
||
|
|
73 -154.2596607816 0.289E-03 0.2635433307 0.0090104488 6459.8654
|
||
|
|
75 -154.2596656901 0.287E-03 0.2636087475 0.0090098098 6547.7574
|
||
|
|
77 -154.2596165985 0.282E-03 0.2633359846 0.0090011941 6566.8725
|
||
|
|
78 -154.2596199730 0.280E-03 0.2633212757 0.0090027845 6595.5972
|
||
|
|
80 -154.2595948076 0.276E-03 0.2631931889 0.0089978273 6666.1695
|
||
|
|
82 -154.2596209795 0.269E-03 0.2632744889 0.0090044999 6668.2835
|
||
|
|
83 -154.2596361609 0.266E-03 0.2633606794 0.0090071347 6672.2514
|
||
|
|
84 -154.2595895479 0.267E-03 0.2630795833 0.0089991944 6709.5577
|
||
|
|
85 -154.2596352128 0.268E-03 0.2633925909 0.0090057371 6717.2534
|
||
|
|
86 -154.2597103973 0.275E-03 0.2638007593 0.0090197217 6790.6282
|
||
|
|
87 -154.2597275530 0.272E-03 0.2638575733 0.0090239471 6809.5494
|
||
|
|
89 -154.2597109526 0.267E-03 0.2638064125 0.0090196173 6885.7997
|
||
|
|
91 -154.2596903143 0.262E-03 0.2637365225 0.0090150001 6890.4846
|
||
|
|
92 -154.2596957890 0.259E-03 0.2637568294 0.0090161666 6919.1604
|
||
|
|
93 -154.2596755329 0.257E-03 0.2636507217 0.0090121751 6991.7656
|
||
|
|
95 -154.2596767259 0.251E-03 0.2636693763 0.0090120878 6992.9655
|
||
|
|
96 -154.2596950964 0.249E-03 0.2637688792 0.0090154046 7054.3389
|
||
|
|
97 -154.2597345715 0.250E-03 0.2640091026 0.0090221032 7069.9645
|
||
|
|
98 -154.2597277046 0.248E-03 0.2639885750 0.0090202996 7079.0582
|
||
|
|
100 -154.2596625396 0.246E-03 0.2636443075 0.0090075965 7108.2374
|
||
|
|
103 -154.2597204032 0.244E-03 0.2639161254 0.0090195128 7119.3364
|
||
|
|
104 -154.2597236167 0.242E-03 0.2639250081 0.0090205081 7165.0221
|
||
|
|
105 -154.2597275686 0.240E-03 0.2639747572 0.0090204160 7227.0716
|
||
|
|
107 -154.2597857534 0.237E-03 0.2643402370 0.0090298418 7271.2095
|
||
|
|
111 -154.2598272342 0.231E-03 0.2646082655 0.0090362906 7300.6318
|
||
|
|
113 -154.2598329399 0.227E-03 0.2646255366 0.0090376293 7361.9377
|
||
|
|
114 -154.2598380145 0.225E-03 0.2645849959 0.0090405459 7492.8844
|
||
|
|
120 -154.2597782960 0.218E-03 0.2642223914 0.0090303370 7514.5754
|
||
|
|
123 -154.2598200361 0.215E-03 0.2644484252 0.0090383020 7635.8027
|
||
|
|
125 -154.2598237402 0.212E-03 0.2644438152 0.0090398053 7637.8124
|
||
|
|
126 -154.2598090106 0.211E-03 0.2643532830 0.0090372514 7690.5903
|
||
|
|
128 -154.2598141121 0.211E-03 0.2643813121 0.0090381201 7730.4316
|
||
|
|
129 -154.2598148662 0.209E-03 0.2644125144 0.0090375089 7750.5594
|
||
|
|
131 -154.2598289747 0.207E-03 0.2644489647 0.0090413015 7781.5185
|
||
|
|
134 -154.2598241328 0.203E-03 0.2643930617 0.0090412530 7815.0483
|
||
|
|
136 -154.2598060619 0.201E-03 0.2643002497 0.0090377380 7840.0065
|
||
|
|
137 -154.2598266067 0.201E-03 0.2644151636 0.0090415343 7917.4986
|
||
|
|
138 -154.2598331099 0.199E-03 0.2644532468 0.0090426743 7933.0934
|
||
|
|
142 -154.2598469186 0.197E-03 0.2645313473 0.0090451575 7966.6628
|
||
|
|
143 -154.2598567021 0.196E-03 0.2645789734 0.0090474404 7992.8674
|
||
|
|
144 -154.2598900080 0.197E-03 0.2647861475 0.0090529155 8033.8599
|
||
|
|
145 -154.2598758137 0.197E-03 0.2646816609 0.0090508871 8115.7204
|
||
|
|
151 -154.2598495119 0.189E-03 0.2645151642 0.0090466499 8125.4227
|
||
|
|
152 -154.2598644551 0.188E-03 0.2646172156 0.0090489477 8217.7125
|
||
|
|
154 -154.2598684363 0.186E-03 0.2646301171 0.0090500072 8271.5994
|
||
|
|
156 -154.2599037575 0.185E-03 0.2648292569 0.0090564851 8356.3184
|
||
|
|
160 -154.2599319287 0.184E-03 0.2650048115 0.0090610324 8369.9384
|
||
|
|
163 -154.2599055942 0.181E-03 0.2648434799 0.0090563988 8404.0505
|
||
|
|
165 -154.2598985008 0.179E-03 0.2648021258 0.0090551694 8434.9524
|
||
|
|
167 -154.2599027785 0.177E-03 0.2648195014 0.0090562100 8485.0292
|
||
|
|
169 -154.2598567322 0.175E-03 0.2645932790 0.0090469745 8497.7728
|
||
|
|
170 -154.2598702280 0.175E-03 0.2646767296 0.0090491375 8521.2785
|
||
|
|
171 -154.2598738385 0.174E-03 0.2646889062 0.0090500439 8572.0376
|
||
|
|
172 -154.2598810994 0.173E-03 0.2647252555 0.0090514729 8613.8644
|
||
|
|
174 -154.2598883211 0.171E-03 0.2647572003 0.0090530795 8649.3864
|
||
|
|
176 -154.2599054356 0.168E-03 0.2648553442 0.0090560000 8723.1146
|
||
|
|
181 -154.2598954373 0.167E-03 0.2647626245 0.0090553136 8737.0974
|
||
|
|
182 -154.2598951886 0.166E-03 0.2647648848 0.0090550974 8759.9574
|
||
|
|
185 -154.2598650129 0.166E-03 0.2645815454 0.0090498488 8811.8975
|
||
|
|
189 -154.2598510499 0.164E-03 0.2645371748 0.0090463752 8906.4655
|
||
|
|
191 -154.2598373211 0.163E-03 0.2644730202 0.0090434945 8936.6614
|
||
|
|
194 -154.2598175973 0.161E-03 0.2643720384 0.0090398016 8939.9904
|
||
|
|
195 -154.2598151882 0.160E-03 0.2643627494 0.0090392778 8962.4065
|
||
|
|
196 -154.2598025992 0.160E-03 0.2642897617 0.0090370612 9065.0430
|
||
|
|
205 -154.2597910028 0.157E-03 0.2641752857 0.0090362519 9097.5774
|
||
|
|
207 -154.2597914992 0.156E-03 0.2641687540 0.0090366990 9098.6504
|
||
|
|
208 -154.2597999005 0.155E-03 0.2642193111 0.0090381508 9102.0445
|
||
|
|
210 -154.2597944908 0.154E-03 0.2642091331 0.0090366174 9108.8625
|
||
|
|
214 -154.2598043268 0.152E-03 0.2642366884 0.0090394837 9177.7477
|
||
|
|
215 -154.2598167270 0.152E-03 0.2643219174 0.0090412270 9204.8110
|
||
|
|
218 -154.2598095902 0.152E-03 0.2642832364 0.0090399825 9257.7336
|
||
|
|
220 -154.2598166183 0.151E-03 0.2643253964 0.0090411120 9285.4714
|
||
|
|
221 -154.2598252755 0.150E-03 0.2643786378 0.0090424998 9299.6804
|
||
|
|
224 -154.2598455853 0.149E-03 0.2645125234 0.0090457773 9359.8454
|
||
|
|
226 -154.2598593381 0.148E-03 0.2645738701 0.0090488376 9394.9794
|
||
|
|
229 -154.2598964316 0.148E-03 0.2647875613 0.0090554019 9407.0985
|
||
|
|
231 -154.2598967264 0.149E-03 0.2648161436 0.0090547968 9431.2155
|
||
|
|
232 -154.2599065061 0.149E-03 0.2648712975 0.0090565842 9473.5804
|
||
|
|
237 -154.2599228096 0.148E-03 0.2649262072 0.0090605719 9492.6675
|
||
|
|
239 -154.2599517907 0.149E-03 0.2650734463 0.0090663300 9511.8174
|
||
|
|
241 -154.2599457608 0.149E-03 0.2650379547 0.0090652571 9523.7921
|
||
|
|
242 -154.2599356117 0.149E-03 0.2649845283 0.0090633230 9613.2004
|
||
|
|
247 -154.2599237906 0.146E-03 0.2649239187 0.0090610664 9616.6924
|
||
|
|
248 -154.2599303601 0.145E-03 0.2649570630 0.0090622793 9648.6534
|
||
|
|
251 -154.2599337405 0.143E-03 0.2649694982 0.0090632316 9672.8965
|
||
|
|
253 -154.2599098497 0.143E-03 0.2648274626 0.0090590923 9686.7834
|
||
|
|
257 -154.2599439436 0.143E-03 0.2650184703 0.0090651742 9707.0305
|
||
|
|
258 -154.2599413711 0.142E-03 0.2650094077 0.0090645771 9764.5914
|
||
|
|
259 -154.2599382377 0.142E-03 0.2649999454 0.0090637948 9802.1914
|
||
|
|
260 -154.2599231284 0.142E-03 0.2649244734 0.0090608039 9808.8474
|
||
|
|
263 -154.2599471803 0.142E-03 0.2650397313 0.0090657014 9827.3974
|
||
|
|
265 -154.2599487550 0.142E-03 0.2650482092 0.0090659182 9853.6675
|
||
|
|
266 -154.2599556135 0.142E-03 0.2650851071 0.0090672243 9881.5444
|
||
|
|
267 -154.2599574806 0.141E-03 0.2650914264 0.0090676880 9904.1635
|
||
|
|
270 -154.2599574110 0.140E-03 0.2651101719 0.0090669931 9916.0715
|
||
|
|
271 -154.2599578581 0.140E-03 0.2651046039 0.0090672547 9930.2386
|
||
|
|
272 -154.2599628127 0.140E-03 0.2651292763 0.0090682992 9971.3244
|
||
|
|
277 -154.2599738569 0.137E-03 0.2652059924 0.0090699767 9999.7116
|
||
|
|
280 -154.2599587957 0.136E-03 0.2651256080 0.0090671257 10006.1415
|
||
|
|
281 -154.2599582935 0.135E-03 0.2651014658 0.0090677295 10022.6374
|
||
|
|
282 -154.2599528316 0.134E-03 0.2650660714 0.0090667957 10039.8714
|
||
|
|
287 -154.2599474013 0.132E-03 0.2650571310 0.0090652531 10063.1695
|
||
|
|
288 -154.2599419566 0.132E-03 0.2650375671 0.0090640679 10113.3690
|
||
|
|
293 -154.2599400815 0.130E-03 0.2650375505 0.0090632537 10140.6908
|
||
|
|
294 -154.2599514732 0.130E-03 0.2651033562 0.0090652631 10152.8743
|
||
|
|
296 -154.2599408279 0.130E-03 0.2650266444 0.0090638498 10158.2394
|
||
|
|
297 -154.2599310041 0.130E-03 0.2649789583 0.0090618885 10192.9257
|
||
|
|
299 -154.2599398330 0.129E-03 0.2650198842 0.0090637993 10257.0514
|
||
|
|
302 -154.2599404903 0.128E-03 0.2650301215 0.0090637468 10264.5135
|
||
|
|
306 -154.2599581835 0.129E-03 0.2651456202 0.0090665957 10280.1266
|
||
|
|
310 -154.2599619003 0.128E-03 0.2651697234 0.0090671725 10291.7660
|
||
|
|
311 -154.2599610724 0.128E-03 0.2651698259 0.0090668857 10355.1107
|
||
|
|
313 -154.2599832155 0.127E-03 0.2652990929 0.0090707484 10361.7299
|
||
|
|
316 -154.2599599235 0.127E-03 0.2651679035 0.0090665265 10516.4395
|
||
|
|
335 -154.2599989323 0.121E-03 0.2653901995 0.0090736128 10595.5658
|
||
|
|
343 -154.2600205337 0.119E-03 0.2655205272 0.0090774417 10674.5756
|
||
|
|
356 -154.2600131323 0.116E-03 0.2654241821 0.0090776062 10727.3396
|
||
|
|
357 -154.2600051409 0.116E-03 0.2653847409 0.0090760238 10745.4594
|
||
|
|
362 -154.2600013757 0.115E-03 0.2653782999 0.0090748613 10754.2604
|
||
|
|
364 -154.2599896881 0.115E-03 0.2653241725 0.0090725344 10773.6925
|
||
|
|
367 -154.2599859546 0.114E-03 0.2652971891 0.0090719970 10778.4402
|
||
|
|
368 -154.2599797207 0.114E-03 0.2652705490 0.0090706010 10799.0825
|
||
|
|
370 -154.2599778287 0.114E-03 0.2652636073 0.0090701659 10800.6524
|
||
|
|
371 -154.2599760197 0.113E-03 0.2652611648 0.0090696270 10814.7864
|
||
|
|
373 -154.2599815880 0.113E-03 0.2652899104 0.0090706999 10898.6514
|
||
|
|
379 -154.2600013534 0.112E-03 0.2654229351 0.0090737112 10918.1674
|
||
|
|
382 -154.2599968787 0.112E-03 0.2653933700 0.0090730856 10929.1414
|
||
|
|
384 -154.2599984171 0.111E-03 0.2654019858 0.0090733366 10938.5474
|
||
|
|
386 -154.2599965869 0.110E-03 0.2653878058 0.0090731776 10964.0335
|
||
|
|
387 -154.2599848652 0.111E-03 0.2653245703 0.0090709489 10968.1660
|
||
|
|
389 -154.2599733087 0.111E-03 0.2652566540 0.0090688936 10974.2104
|
||
|
|
392 -154.2599525211 0.110E-03 0.2651440964 0.0090648426 10982.6591
|
||
|
|
393 -154.2599432779 0.110E-03 0.2650970363 0.0090630316 11056.3734
|
||
|
|
398 -154.2599337190 0.109E-03 0.2650373333 0.0090614918 11059.8386
|
||
|
|
401 -154.2599371183 0.109E-03 0.2650546484 0.0090622555 11076.7104
|
||
|
|
403 -154.2599306321 0.108E-03 0.2650242699 0.0090609220 11103.4071
|
||
|
|
406 -154.2599306366 0.108E-03 0.2650161170 0.0090610877 11124.8404
|
||
|
|
410 -154.2599385287 0.108E-03 0.2650451264 0.0090629690 11188.2365
|
||
|
|
423 -154.2599586983 0.107E-03 0.2651913253 0.0090656965 11227.8244
|
||
|
|
424 -154.2599672717 0.107E-03 0.2652414909 0.0090671882 11262.4615
|
||
|
|
430 -154.2599860082 0.107E-03 0.2653451053 0.0090706423 11267.0985
|
||
|
|
433 -154.2599943250 0.107E-03 0.2654057511 0.0090718034 11280.6785
|
||
|
|
437 -154.2599882078 0.107E-03 0.2653765932 0.0090705036 11319.8926
|
||
|
|
441 -154.2599821762 0.106E-03 0.2653507642 0.0090691602 11355.2602
|
||
|
|
452 -154.2599623881 0.104E-03 0.2652453626 0.0090654344 11411.8684
|
||
|
|
455 -154.2599724802 0.103E-03 0.2653148206 0.0090668393 11424.3034
|
||
|
|
459 -154.2599817267 0.103E-03 0.2653711908 0.0090684701 11466.4297
|
||
|
|
472 -154.2600026646 0.101E-03 0.2654794782 0.0090724926 11472.4956
|
||
|
|
474 -154.2599950612 0.101E-03 0.2654364525 0.0090711517 11508.8564
|
||
|
|
475 -154.2599957832 0.100E-03 0.2654424713 0.0090712280 11530.2801
|
||
|
|
482 -154.2599996889 0.990E-04 0.2654510363 0.0090722763 11588.3357
|
||
|
|
490 -154.2599942247 0.979E-04 0.2654350625 0.0090708274 11591.6595
|
||
|
|
491 -154.2599985957 0.978E-04 0.2654656030 0.0090714417 11596.5387
|
||
|
|
492 -154.2600042330 0.978E-04 0.2654958405 0.0090724741 11632.0781
|
||
|
|
495 -154.2600012017 0.974E-04 0.2654739023 0.0090720583 11679.2564
|
||
|
|
511 -154.2600100697 0.958E-04 0.2655159492 0.0090739118 11698.2554
|
||
|
|
512 -154.2600076492 0.956E-04 0.2654998460 0.0090735466 11762.4411
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 23934484
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.100105 GB ] [ VIRT MEM : 29.283485 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 72077.538212 s ] [ CPU TIME: 5004271.628322 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 23500458
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.100105 GB ] [ VIRT MEM : 29.283485 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 72077.588763 s ] [ CPU TIME: 5004271.678704 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 23500458
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9206334718764566
|
||
|
|
|
||
|
|
Summary at N_det = 23934484
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.21198101
|
||
|
|
# PT2 -0.04801710 0.00009372
|
||
|
|
# rPT2 -0.04758542 0.00009288
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25999811 0.00009372
|
||
|
|
# E+rPT2 -154.25956643 0.00009288
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 23934484
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 860366
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.759766824144441E-011
|
||
|
|
E = -154.211981012018
|
||
|
|
Variance = 0.265452013471100
|
||
|
|
PT norm = 9.524510220830852E-002
|
||
|
|
PT2 = -4.801709540521643E-002
|
||
|
|
rPT2 = -4.758541812265867E-002
|
||
|
|
E+PT2 = -154.259998107423 +/- 9.372296769603652E-005
|
||
|
|
E+rPT2 = -154.259566430140 +/- 9.288039119975226E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -555.036173852433
|
||
|
|
Vee = 148.271471537820
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.029251495644
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0538 -154.26643346
|
||
|
|
-0.0582 -154.26796645
|
||
|
|
-0.0618 -154.26746934
|
||
|
|
-0.0658 -154.26723016
|
||
|
|
-0.0712 -154.26710341
|
||
|
|
-0.0769 -154.26704665
|
||
|
|
-0.0836 -154.26733687
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 2471325
|
||
|
|
* Number of unique alpha determinants 2471325
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.368954 GB ] [ VIRT MEM : 36.647751 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 84437.404609 s ] [ CPU TIME: 5858309.272205 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 47868973
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 70.78479436784983
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.2119810122 0.000000 0.187E-02
|
||
|
|
2 -154.2204298744 0.000000 0.276E-03
|
||
|
|
3 -154.2207062875 0.000000 0.292E-04
|
||
|
|
4 -154.2207537675 0.000000 0.236E-05
|
||
|
|
5 -154.2207599820 0.000000 0.484E-06
|
||
|
|
6 -154.2207612375 0.000000 0.892E-07
|
||
|
|
7 -154.2207615149 0.000000 0.238E-07
|
||
|
|
8 -154.2207615771 0.000000 0.603E-08
|
||
|
|
9 -154.2207615920 0.000000 0.128E-08
|
||
|
|
10 -154.2207615955 0.000000 0.281E-09
|
||
|
|
11 -154.2207615963 0.000000 0.692E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 77.875565 GB ] [ VIRT MEM : 91.573059 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 221268.770974 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.014355 GB ] [ VIRT MEM : 36.290813 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 221274.169641 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2207615963391
|
||
|
|
* S^2 of state 1 0.7793935884128963E-10
|
||
|
|
* Saved determinants 47868973
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.934216 GB ] [ VIRT MEM : 31.114632 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 221795.280678 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 47024507
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.934216 GB ] [ VIRT MEM : 31.114632 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 221795.386100 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 47024507
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.2207615963391
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 36.251537 GB ] [ VIRT MEM : 39.450584 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 221834.709046 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 47024507
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 36.251537 GB ] [ VIRT MEM : 39.450584 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 221834.809780 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 47024507
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 47290183
|
||
|
|
* Number of fragmented tasks 7257
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 32.19165153015405
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2622289297 0.297E-02 0.2367119767 0.0075577798 2595.6491
|
||
|
|
4 -154.2609630758 0.243E-02 0.2298062039 0.0073260826 3039.8625
|
||
|
|
5 -154.2625369860 0.253E-02 0.2384902072 0.0076240925 3512.6156
|
||
|
|
6 -154.2626430794 0.204E-02 0.2398371365 0.0076237144 4034.4190
|
||
|
|
7 -154.2623748471 0.175E-02 0.2379466076 0.0075908725 4392.4097
|
||
|
|
8 -154.2619355351 0.158E-02 0.2354271798 0.0075165076 4878.1093
|
||
|
|
9 -154.2615527358 0.142E-02 0.2331136121 0.0074541062 5309.4909
|
||
|
|
10 -154.2616424736 0.122E-02 0.2333648801 0.0074785006 5466.5600
|
||
|
|
12 -154.2614787438 0.108E-02 0.2324416679 0.0074502304 5727.0388
|
||
|
|
13 -154.2616714952 0.101E-02 0.2332089383 0.0074930202 5876.9966
|
||
|
|
14 -154.2622314145 0.109E-02 0.2365148797 0.0075896540 6207.9541
|
||
|
|
15 -154.2619994068 0.104E-02 0.2352222113 0.0075461422 6356.4214
|
||
|
|
16 -154.2620216082 0.962E-03 0.2354109964 0.0075496493 6399.6005
|
||
|
|
17 -154.2620156018 0.903E-03 0.2354786807 0.0075454422 6688.4560
|
||
|
|
19 -154.2622711466 0.812E-03 0.2372213906 0.0075842094 7015.8630
|
||
|
|
20 -154.2621338680 0.774E-03 0.2362614036 0.0075648479 7272.6619
|
||
|
|
21 -154.2620826018 0.753E-03 0.2358552092 0.0075588046 7446.9750
|
||
|
|
22 -154.2619543631 0.729E-03 0.2350167709 0.0075390543 7498.9633
|
||
|
|
24 -154.2618771916 0.695E-03 0.2345741775 0.0075252551 7684.8282
|
||
|
|
25 -154.2619026469 0.667E-03 0.2348031928 0.0075269035 7770.3848
|
||
|
|
26 -154.2619844033 0.645E-03 0.2351375800 0.0075453809 7904.9064
|
||
|
|
27 -154.2620993426 0.632E-03 0.2357377140 0.0075672378 8195.6820
|
||
|
|
28 -154.2622107035 0.619E-03 0.2363228782 0.0075897360 8440.4320
|
||
|
|
29 -154.2621967008 0.596E-03 0.2363448751 0.0075850684 8586.9706
|
||
|
|
30 -154.2621876623 0.576E-03 0.2362638937 0.0075838392 8830.0320
|
||
|
|
31 -154.2621746705 0.558E-03 0.2360929608 0.0075844906 8932.6573
|
||
|
|
32 -154.2620334486 0.549E-03 0.2353116336 0.0075582819 8988.8619
|
||
|
|
33 -154.2620347090 0.535E-03 0.2352953967 0.0075605967 9163.5714
|
||
|
|
34 -154.2620172848 0.520E-03 0.2352620928 0.0075556429 9290.4436
|
||
|
|
35 -154.2621162632 0.515E-03 0.2356703757 0.0075775844 9491.5629
|
||
|
|
37 -154.2619782395 0.509E-03 0.2347788865 0.0075564976 9656.6636
|
||
|
|
38 -154.2620174941 0.497E-03 0.2349743513 0.0075635224 9672.4567
|
||
|
|
39 -154.2619035232 0.498E-03 0.2342640962 0.0075444322 9780.0319
|
||
|
|
41 -154.2617661311 0.477E-03 0.2334986495 0.0075194476 9848.6614
|
||
|
|
42 -154.2616288349 0.485E-03 0.2326911640 0.0074949482 10015.9180
|
||
|
|
43 -154.2616144190 0.474E-03 0.2325667105 0.0074933730 10260.4081
|
||
|
|
44 -154.2616332143 0.462E-03 0.2326466440 0.0074978249 10298.4108
|
||
|
|
45 -154.2616182967 0.453E-03 0.2325496301 0.0074951569 10514.7400
|
||
|
|
46 -154.2615405922 0.450E-03 0.2321480612 0.0074803366 10524.1112
|
||
|
|
48 -154.2614802929 0.436E-03 0.2317633245 0.0074709095 10568.8621
|
||
|
|
49 -154.2615047914 0.427E-03 0.2319491880 0.0074745802 10654.4727
|
||
|
|
50 -154.2615306023 0.420E-03 0.2320431070 0.0074808190 10743.4466
|
||
|
|
51 -154.2615062298 0.416E-03 0.2319238583 0.0074765799 10826.1035
|
||
|
|
53 -154.2615777480 0.404E-03 0.2323826232 0.0074879414 10934.5305
|
||
|
|
54 -154.2615866341 0.392E-03 0.2324382535 0.0074889664 11048.4920
|
||
|
|
58 -154.2615574266 0.384E-03 0.2321925421 0.0074856883 11097.2722
|
||
|
|
59 -154.2615546294 0.377E-03 0.2322174045 0.0074844141 11110.2776
|
||
|
|
60 -154.2615051935 0.374E-03 0.2318854875 0.0074774850 11166.0857
|
||
|
|
61 -154.2614822041 0.368E-03 0.2317322677 0.0074738874 11214.5271
|
||
|
|
62 -154.2614486252 0.363E-03 0.2316663496 0.0074634867 11248.8451
|
||
|
|
63 -154.2614434606 0.357E-03 0.2316946664 0.0074608316 11388.7050
|
||
|
|
67 -154.2615288059 0.343E-03 0.2321092105 0.0074781038 11425.9154
|
||
|
|
68 -154.2615262009 0.338E-03 0.2320999537 0.0074779282 11496.0033
|
||
|
|
69 -154.2615050465 0.334E-03 0.2319629051 0.0074745446 11584.9561
|
||
|
|
71 -154.2615833371 0.329E-03 0.2323972300 0.0074888968 11653.4544
|
||
|
|
72 -154.2615454994 0.327E-03 0.2321479738 0.0074828874 11664.3379
|
||
|
|
73 -154.2615161572 0.322E-03 0.2319515275 0.0074784186 11710.0317
|
||
|
|
74 -154.2615733976 0.322E-03 0.2322916280 0.0074882288 11824.2882
|
||
|
|
77 -154.2614644339 0.320E-03 0.2315821211 0.0074710969 11922.8721
|
||
|
|
78 -154.2614853142 0.317E-03 0.2316615820 0.0074758807 12021.8003
|
||
|
|
80 -154.2614269478 0.308E-03 0.2313560181 0.0074645089 12116.0099
|
||
|
|
81 -154.2614344956 0.304E-03 0.2313968298 0.0074664095 12130.8832
|
||
|
|
82 -154.2614013809 0.305E-03 0.2312312071 0.0074599110 12168.5294
|
||
|
|
83 -154.2613808002 0.302E-03 0.2311121894 0.0074561504 12200.2580
|
||
|
|
84 -154.2613992455 0.299E-03 0.2311971134 0.0074600274 12334.9601
|
||
|
|
85 -154.2615006612 0.313E-03 0.2317981151 0.0074774827 12339.7107
|
||
|
|
86 -154.2614818665 0.310E-03 0.2316876555 0.0074740124 12436.8295
|
||
|
|
87 -154.2614915997 0.306E-03 0.2317808298 0.0074744830 12488.3822
|
||
|
|
89 -154.2614802571 0.299E-03 0.2316897525 0.0074734383 12495.3488
|
||
|
|
90 -154.2615078968 0.297E-03 0.2318774802 0.0074775851 12560.6608
|
||
|
|
91 -154.2614993554 0.294E-03 0.2318352693 0.0074759696 12609.8345
|
||
|
|
92 -154.2615068699 0.291E-03 0.2319019466 0.0074764275 12646.4746
|
||
|
|
93 -154.2614888243 0.289E-03 0.2317704940 0.0074739023 12726.0629
|
||
|
|
95 -154.2614432548 0.285E-03 0.2315308276 0.0074652343 12784.1050
|
||
|
|
96 -154.2614589792 0.282E-03 0.2316152694 0.0074681442 12799.2071
|
||
|
|
97 -154.2614595545 0.279E-03 0.2315948463 0.0074691039 12863.0070
|
||
|
|
98 -154.2614663701 0.276E-03 0.2316642986 0.0074695647 12876.8088
|
||
|
|
100 -154.2614572087 0.269E-03 0.2315877429 0.0074682618 12920.0412
|
||
|
|
101 -154.2614860437 0.268E-03 0.2317574552 0.0074733264 12962.3555
|
||
|
|
103 -154.2615002999 0.269E-03 0.2318450567 0.0074757001 13060.0000
|
||
|
|
104 -154.2614856116 0.267E-03 0.2317404505 0.0074737495 13188.6132
|
||
|
|
105 -154.2614768413 0.264E-03 0.2316847168 0.0074722170 13224.9223
|
||
|
|
106 -154.2614545335 0.263E-03 0.2315750741 0.0074679299 13235.4274
|
||
|
|
109 -154.2614203745 0.258E-03 0.2313892858 0.0074614580 13302.1440
|
||
|
|
111 -154.2614322627 0.253E-03 0.2314966571 0.0074626345 13399.7013
|
||
|
|
112 -154.2613968633 0.254E-03 0.2313043747 0.0074559438 13400.8772
|
||
|
|
113 -154.2613876452 0.252E-03 0.2312665434 0.0074540326 13492.1071
|
||
|
|
114 -154.2614187085 0.251E-03 0.2314120844 0.0074605390 13519.1479
|
||
|
|
115 -154.2614391921 0.249E-03 0.2314917024 0.0074653359 13531.2026
|
||
|
|
118 -154.2614106541 0.245E-03 0.2313394205 0.0074602147 13612.1343
|
||
|
|
120 -154.2613752602 0.245E-03 0.2310893253 0.0074550929 13703.8691
|
||
|
|
122 -154.2614054378 0.242E-03 0.2312368574 0.0074611612 13742.2881
|
||
|
|
123 -154.2613723724 0.242E-03 0.2310494943 0.0074551931 13798.9870
|
||
|
|
124 -154.2613857297 0.241E-03 0.2311716953 0.0074564269 13894.6390
|
||
|
|
125 -154.2614173756 0.241E-03 0.2313332639 0.0074626988 13964.9737
|
||
|
|
126 -154.2614176655 0.239E-03 0.2313683977 0.0074617441 14016.9467
|
||
|
|
127 -154.2614413951 0.238E-03 0.2314965153 0.0074663239 14036.0089
|
||
|
|
128 -154.2614141958 0.238E-03 0.2313614545 0.0074610330 14146.2301
|
||
|
|
131 -154.2613653526 0.235E-03 0.2310397924 0.0074534667 14291.7355
|
||
|
|
135 -154.2613326248 0.233E-03 0.2308748979 0.0074468213 14292.8298
|
||
|
|
136 -154.2613336977 0.231E-03 0.2308951000 0.0074466492 14325.7621
|
||
|
|
137 -154.2613357669 0.229E-03 0.2308916599 0.0074473300 14419.8825
|
||
|
|
138 -154.2613271324 0.228E-03 0.2308706479 0.0074449792 14477.3411
|
||
|
|
139 -154.2613179721 0.226E-03 0.2308476164 0.0074425056 14486.8216
|
||
|
|
141 -154.2613485171 0.224E-03 0.2310485438 0.0074471672 14582.3160
|
||
|
|
142 -154.2613527424 0.222E-03 0.2310642784 0.0074481259 14602.3684
|
||
|
|
143 -154.2613583052 0.221E-03 0.2310854166 0.0074493624 14628.6800
|
||
|
|
144 -154.2613435430 0.219E-03 0.2310059814 0.0074465917 14699.2807
|
||
|
|
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|
|
513 -154.2611957372 0.106E-03 0.2302792836 0.0074172576 21572.5910
|
||
|
|
517 -154.2611805361 0.106E-03 0.2301786108 0.0074148323 21578.4720
|
||
|
|
518 -154.2611744921 0.106E-03 0.2301408733 0.0074138318 21593.9563
|
||
|
|
521 -154.2611831990 0.106E-03 0.2301926904 0.0074152832 21601.0725
|
||
|
|
523 -154.2611780418 0.105E-03 0.2301594111 0.0074144604 21634.1101
|
||
|
|
525 -154.2611779496 0.105E-03 0.2301631841 0.0074142915 21653.4922
|
||
|
|
528 -154.2611732339 0.104E-03 0.2301450837 0.0074132429 21655.4221
|
||
|
|
530 -154.2611661563 0.104E-03 0.2300832371 0.0074124052 21688.6682
|
||
|
|
531 -154.2611660329 0.103E-03 0.2300816774 0.0074124040 21741.5554
|
||
|
|
534 -154.2611691225 0.103E-03 0.2300925362 0.0074130722 21755.1375
|
||
|
|
535 -154.2611705178 0.103E-03 0.2301028200 0.0074132629 21777.8340
|
||
|
|
539 -154.2611701917 0.102E-03 0.2300891612 0.0074136622 21834.1783
|
||
|
|
544 -154.2611776270 0.101E-03 0.2301418968 0.0074146638 21872.9089
|
||
|
|
545 -154.2611825923 0.101E-03 0.2301707752 0.0074155216 21919.5111
|
||
|
|
549 -154.2611823327 0.101E-03 0.2301632635 0.0074156299 21921.6872
|
||
|
|
552 -154.2611963568 0.101E-03 0.2302401273 0.0074181724 21931.4934
|
||
|
|
554 -154.2612011218 0.101E-03 0.2302681386 0.0074189773 21950.2841
|
||
|
|
556 -154.2611998288 0.101E-03 0.2302604840 0.0074187410 22004.0540
|
||
|
|
559 -154.2611991798 0.101E-03 0.2302561921 0.0074186636 22024.5857
|
||
|
|
562 -154.2611925924 0.101E-03 0.2302200366 0.0074174310 22031.0363
|
||
|
|
563 -154.2611870995 0.101E-03 0.2301891825 0.0074164337 22048.3110
|
||
|
|
564 -154.2611859595 0.100E-03 0.2301867261 0.0074161278 22067.3194
|
||
|
|
565 -154.2611799816 0.100E-03 0.2301501519 0.0074151150 22080.1442
|
||
|
|
567 -154.2611776349 0.100E-03 0.2301405491 0.0074145422 22090.6979
|
||
|
|
568 -154.2611803469 0.100E-03 0.2301494254 0.0074152039 22136.9203
|
||
|
|
569 -154.2611760185 0.999E-04 0.2301252263 0.0074144146 22167.4875
|
||
|
|
573 -154.2611825394 0.995E-04 0.2301610314 0.0074156973 22175.6153
|
||
|
|
576 -154.2612026150 0.997E-04 0.2302730179 0.0074193513 22226.9727
|
||
|
|
579 -154.2612027828 0.994E-04 0.2302755220 0.0074193696 22247.7032
|
||
|
|
583 -154.2612087943 0.990E-04 0.2303032701 0.0074206106 22266.3941
|
||
|
|
584 -154.2612104825 0.989E-04 0.2303128325 0.0074209256 22273.2065
|
||
|
|
585 -154.2612096848 0.987E-04 0.2303048578 0.0074208545 22287.0063
|
||
|
|
587 -154.2612045996 0.985E-04 0.2302701355 0.0074201053 22299.7310
|
||
|
|
592 -154.2612196964 0.983E-04 0.2303363341 0.0074233823 22310.4307
|
||
|
|
593 -154.2612210582 0.981E-04 0.2303466660 0.0074235769 22375.7831
|
||
|
|
594 -154.2612160458 0.981E-04 0.2303243212 0.0074225315 22401.8411
|
||
|
|
595 -154.2612150648 0.979E-04 0.2303144340 0.0074224595 22465.8501
|
||
|
|
601 -154.2612022210 0.978E-04 0.2302371111 0.0074202543 22490.1752
|
||
|
|
611 -154.2611891142 0.967E-04 0.2301562539 0.0074181784 22524.4847
|
||
|
|
614 -154.2611799997 0.965E-04 0.2300992705 0.0074166931 22551.4207
|
||
|
|
618 -154.2611792219 0.963E-04 0.2300927162 0.0074166369 22595.7173
|
||
|
|
622 -154.2611679579 0.962E-04 0.2300328009 0.0074144609 22620.4585
|
||
|
|
623 -154.2611767743 0.965E-04 0.2300823908 0.0074160259 22714.6541
|
||
|
|
630 -154.2611864743 0.959E-04 0.2301442777 0.0074175416 22760.0570
|
||
|
|
639 -154.2612042097 0.961E-04 0.2302396272 0.0074208124 22832.5800
|
||
|
|
651 -154.2611918350 0.954E-04 0.2301623529 0.0074187898 22882.9466
|
||
|
|
656 -154.2611901397 0.952E-04 0.2301487898 0.0074186234 22887.9304
|
||
|
|
662 -154.2611937336 0.940E-04 0.2301680007 0.0074193308 22931.8131
|
||
|
|
669 -154.2611857511 0.935E-04 0.2301217203 0.0074179028 23029.8917
|
||
|
|
681 -154.2611748367 0.925E-04 0.2300658147 0.0074156919 23037.1501
|
||
|
|
684 -154.2611812258 0.922E-04 0.2300998417 0.0074168985 23062.3450
|
||
|
|
685 -154.2611832480 0.921E-04 0.2301136671 0.0074171913 23081.5619
|
||
|
|
689 -154.2612000124 0.922E-04 0.2302177540 0.0074199194 23097.4277
|
||
|
|
690 -154.2612008081 0.921E-04 0.2302216536 0.0074201016 23102.7362
|
||
|
|
693 -154.2611913316 0.920E-04 0.2301617280 0.0074185882 23131.2361
|
||
|
|
694 -154.2611891205 0.919E-04 0.2301463093 0.0074182656 23138.9342
|
||
|
|
698 -154.2611909567 0.914E-04 0.2301461432 0.0074189099 23152.8492
|
||
|
|
700 -154.2611897869 0.912E-04 0.2301447999 0.0074186193 23227.7990
|
||
|
|
710 -154.2612041238 0.904E-04 0.2302210860 0.0074214180 23258.3158
|
||
|
|
711 -154.2612035382 0.903E-04 0.2302146836 0.0074213929 23293.9201
|
||
|
|
717 -154.2611946053 0.899E-04 0.2301481985 0.0074202168 23307.2045
|
||
|
|
718 -154.2611910498 0.898E-04 0.2301255508 0.0074196431 23330.5722
|
||
|
|
719 -154.2611886610 0.897E-04 0.2301116219 0.0074192221 23333.3440
|
||
|
|
720 -154.2611929305 0.897E-04 0.2301329345 0.0074200514 23348.7186
|
||
|
|
734 -154.2612089054 0.894E-04 0.2302161872 0.0074231354 23377.9022
|
||
|
|
735 -154.2612026242 0.895E-04 0.2301777171 0.0074220818 23458.2111
|
||
|
|
741 -154.2611942873 0.893E-04 0.2301280165 0.0074206050 23612.2185
|
||
|
|
769 -154.2611581926 0.873E-04 0.2299364914 0.0074136428 23649.6540
|
||
|
|
770 -154.2611577864 0.872E-04 0.2299377073 0.0074134737 23666.8660
|
||
|
|
775 -154.2611560400 0.867E-04 0.2299304240 0.0074131390 23671.6763
|
||
|
|
781 -154.2611556669 0.861E-04 0.2299174934 0.0074133908 23740.1000
|
||
|
|
782 -154.2611548396 0.860E-04 0.2299138825 0.0074132178 23742.2751
|
||
|
|
786 -154.2611598758 0.857E-04 0.2299395504 0.0074141710 23814.5916
|
||
|
|
804 -154.2611527866 0.847E-04 0.2299012087 0.0074128877 23846.5255
|
||
|
|
805 -154.2611512233 0.846E-04 0.2298945194 0.0074125461 23869.5516
|
||
|
|
817 -154.2611754799 0.843E-04 0.2300277590 0.0074170320 23899.9658
|
||
|
|
819 -154.2611768134 0.843E-04 0.2300335392 0.0074173049 23919.4189
|
||
|
|
821 -154.2611817345 0.841E-04 0.2300632432 0.0074181248 23924.8669
|
||
|
|
822 -154.2611849268 0.841E-04 0.2300797326 0.0074187431 23941.1186
|
||
|
|
828 -154.2611801159 0.837E-04 0.2300562113 0.0074178238 24030.0882
|
||
|
|
843 -154.2611919027 0.826E-04 0.2301183826 0.0074201288 24073.1590
|
||
|
|
850 -154.2611920098 0.822E-04 0.2301213062 0.0074200587 24079.5654
|
||
|
|
851 -154.2611891112 0.821E-04 0.2301056082 0.0074195190 24135.4893
|
||
|
|
857 -154.2611905176 0.816E-04 0.2301148811 0.0074197942 24140.3810
|
||
|
|
866 -154.2611897043 0.810E-04 0.2301055262 0.0074197530 24204.3880
|
||
|
|
877 -154.2612177493 0.812E-04 0.2302826268 0.0074243021 24231.4692
|
||
|
|
879 -154.2612152852 0.810E-04 0.2302674548 0.0074238697 24282.0611
|
||
|
|
885 -154.2612150832 0.808E-04 0.2302704199 0.0074237563 24300.0255
|
||
|
|
886 -154.2612175229 0.807E-04 0.2302833989 0.0074242129 24422.9168
|
||
|
|
901 -154.2612197538 0.799E-04 0.2303013363 0.0074245041 24424.0259
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 47868973
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 37.053955 GB ] [ VIRT MEM : 40.728451 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 246437.582859 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 47024507
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 37.053955 GB ] [ VIRT MEM : 40.728451 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 246437.680190 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 47024507
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9331778979402640
|
||
|
|
|
||
|
|
Summary at N_det = 47868973
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.22076160
|
||
|
|
# PT2 -0.04045247 0.00007852
|
||
|
|
# rPT2 -0.04015440 0.00007794
|
||
|
|
#
|
||
|
|
# E+PT2 -154.26121407 0.00007852
|
||
|
|
# E+rPT2 -154.26091599 0.00007794
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 47868973
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 1805206
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.793935884128963E-011
|
||
|
|
E = -154.220761596339
|
||
|
|
Variance = 0.230282272869362
|
||
|
|
PT norm = 8.615793074566171E-002
|
||
|
|
PT2 = -4.045246949107488E-002
|
||
|
|
rPT2 = -4.015439582049885E-002
|
||
|
|
E+PT2 = -154.261214065830 +/- 7.852265304175859E-005
|
||
|
|
E+rPT2 = -154.260915992160 +/- 7.794405955389527E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.5234698069519
|
||
|
|
Ven = -555.041314104993
|
||
|
|
Vee = 148.249920332449
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.047162369253
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0476 -154.26820851
|
||
|
|
-0.0538 -154.26751153
|
||
|
|
-0.0582 -154.26793817
|
||
|
|
-0.0618 -154.26769404
|
||
|
|
-0.0658 -154.26752334
|
||
|
|
-0.0712 -154.26738914
|
||
|
|
-0.0769 -154.26729579
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 4101156
|
||
|
|
* Number of unique alpha determinants 4101156
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 51.877037 GB ] [ VIRT MEM : 62.360775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 294905.594224 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 95737995
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 117.6844721920788
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|