356 lines
17 KiB
Plaintext
356 lines
17 KiB
Plaintext
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Date: 24/01/2021 07:15:08
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D2h
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Task server running : tcp://172.28.1.58:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017372 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.033326 s ] [ CPU TIME: 0.029848 s ] <<<<< ..
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017586 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.037748 s ] [ CPU TIME: 0.030520 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.070200 s ] [ CPU TIME: 1.155828 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.079441 s ] [ CPU TIME: 1.635571 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080002 s ] [ CPU TIME: 1.665246 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.083201 s ] [ CPU TIME: 1.831920 s ] <<<<< ..
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* mo_num 128
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Read mo_coef
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* N_int 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.133831 s ] [ CPU TIME: 3.887067 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.134415 s ] [ CPU TIME: 3.923134 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024754 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.161283 s ] [ CPU TIME: 5.521520 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024754 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.163172 s ] [ CPU TIME: 5.635080 s ] <<<<< ..
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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 : 0.024979 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.191410 s ] [ CPU TIME: 7.325415 s ] <<<<< ..
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AO map initialized : 43398586
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025448 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.205294 s ] [ CPU TIME: 8.123735 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025490 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.222996 s ] [ CPU TIME: 9.217929 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025497 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.227640 s ] [ CPU TIME: 9.465662 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025551 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.232679 s ] [ CPU TIME: 9.739164 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025745 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.240525 s ] [ CPU TIME: 10.227402 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025745 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.241218 s ] [ CPU TIME: 10.271681 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027225 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.402077 s ] [ CPU TIME: 19.296302 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027386 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.405120 s ] [ CPU TIME: 19.484354 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027401 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.407855 s ] [ CPU TIME: 19.653075 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027405 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.426983 s ] [ CPU TIME: 20.835704 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 0.000000
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 254.538990020752 MB
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Number of AO integrals : 22021383
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cpu time : 439.746281000000 s
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wall time : 7.54599499702454 s ( x 58.2754535582646 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.261967 GB ] [ VIRT MEM : 5.414101 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.789206 s ] [ CPU TIME: 450.089422 s ] <<<<< ..
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Buffers : 73.84235 MB / core
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5.882353 % in 10.3433051109314 s 647.667400360107 MB
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88.23529 % in 14.4810979366302 s 650.037281036377 MB
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Molecular integrals provided:
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Size of MO map 650.032970428467 MB
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Number of MO integrals: 34065171
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cpu time : 968.487939000000 s
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wall time : 17.0453970432281 s ( x 56.8181507619832 )
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.457886 GB ] [ VIRT MEM : 8.674095 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.194756 s ] [ CPU TIME: 1496.165421 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.457886 GB ] [ VIRT MEM : 8.674095 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.231926 s ] [ CPU TIME: 1496.328390 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.269472 s ] [ CPU TIME: 1498.702107 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.270432 s ] [ CPU TIME: 1498.766181 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.275341 s ] [ CPU TIME: 1499.093157 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.289980 s ] [ CPU TIME: 1500.057817 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.297683 s ] [ CPU TIME: 1500.572623 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 : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.298980 s ] [ CPU TIME: 1500.658719 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.300152 s ] [ CPU TIME: 1500.732939 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.300418 s ] [ CPU TIME: 1500.751591 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857178004062
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.. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.300714 s ] [ CPU TIME: 1500.771687 s ] <<<<< ..
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* Energy of state 1 -153.6588543021094
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* S^2 of state 1 0.000000000000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.301693 s ] [ CPU TIME: 1500.838366 s ] <<<<< ..
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* Number of virtual MOs 0
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* Number of active MOs 124
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Active MOs:
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5 6 7 8 9 10
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11 12 13 14 15 16
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17 18 19 20 21 22
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23 24 25 26 27 28
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29 30 31 32 33 34
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35 36 37 38 39 40
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41 42 43 44 45 46
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47 48 49 50 51 52
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53 54 55 56 57 58
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59 60 61 62 63 64
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65 66 67 68 69 70
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71 72 73 74 75 76
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77 78 79 80 81 82
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83 84 85 86 87 88
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89 90 91 92 93 94
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95 96 97 98 99 100
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101 102 103 104 105 106
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107 108 109 110 111 112
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113 114 115 116 117 118
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119 120 121 122 123 124
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125 126 127 128
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 3.481613 GB ] [ VIRT MEM : 8.762402 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.340262 s ] [ CPU TIME: 1503.469688 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.481857 GB ] [ VIRT MEM : 8.766888 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.341488 s ] [ CPU TIME: 1503.555284 s ] <<<<< ..
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* Number of occupation patterns 1141
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.. >>>>> [ RES MEM : 3.488213 GB ] [ VIRT MEM : 8.775284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.355040 s ] [ CPU TIME: 1504.495716 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.488213 GB ] [ VIRT MEM : 8.775284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.356208 s ] [ CPU TIME: 1504.577268 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 3.488213 GB ] [ VIRT MEM : 8.775288 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.357038 s ] [ CPU TIME: 1504.633958 s ] <<<<< ..
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* Number of unique beta determinants 1141
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.488640 GB ] [ VIRT MEM : 8.778286 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.363961 s ] [ CPU TIME: 1505.077428 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of unique alpha determinants 1141
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.488873 GB ] [ VIRT MEM : 8.781284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.374065 s ] [ CPU TIME: 1505.782580 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.488873 GB ] [ VIRT MEM : 8.781284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.374344 s ] [ CPU TIME: 1505.802587 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 2
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* Number of states in diagonalization 4
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* Number of determinants 2281
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* Number of threads for diagonalization 72
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* Memory(Gb) 0.6520338356494904E-02
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===== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== ===========
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1 -153.6588549087 0.000000 0.226E-02 -153.5818039149 0.999958 0.147E+02
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2 -153.6610905138 0.000000 0.150E-03 -153.5357142741 0.002034 0.266E+00
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|
|
3 -153.6612624277 0.000000 0.282E-04 -153.5606446175 0.000090 0.845E-02
|
||
|
|
4 -153.6612973548 0.000000 0.645E-05 -153.5633022845 0.000014 0.554E-03
|
||
|
|
5 -153.6613056294 0.000000 0.170E-05 -153.5636953277 0.000006 0.179E-03
|
||
|
|
6 -153.6613078513 0.000000 0.499E-06 -153.5638290589 0.000004 0.125E-03
|
||
|
|
7 -153.6613084100 0.000000 0.909E-07 -153.5638676068 0.000001 0.556E-05
|
||
|
|
8 -153.6613085175 0.000000 0.128E-07 -153.5638754401 0.000001 0.293E-05
|
||
|
|
9 -153.6613085348 0.000000 0.274E-08 -153.5638782000 0.000000 0.121E-05
|
||
|
|
10 -153.6613085378 0.000000 0.627E-09 -153.5638793286 0.000000 0.627E-06
|
||
|
|
11 -153.6613085385 0.000000 0.165E-09 -153.5638796641 0.000000 0.138E-06
|
||
|
|
12 -153.6613085387 0.000000 0.461E-10 -153.5638797650 0.000000 0.281E-07
|
||
|
|
13 -153.6613085387 0.000000 0.119E-10 -153.5638797955 0.000000 0.823E-08
|
||
|
|
14 -153.6613085388 0.000000 0.325E-11 -153.5638798058 0.000000 0.349E-08
|
||
|
|
1 -153.6613085388 0.000000 0.325E-11 -153.5638798058 0.000000 0.349E-08
|
||
|
|
2 -153.6613085388 0.000000 0.133E-11 -153.5638798081 0.000000 0.111E-08
|
||
|
|
3 -153.6613085388 0.000000 0.975E-12 -153.5638798096 0.000000 0.562E-09
|
||
|
|
4 -153.6613085388 0.000000 0.343E-12 -153.5638798102 0.000000 0.744E-09
|
||
|
|
5 -153.6613085388 0.000000 0.118E-12 -153.5638798105 0.000000 0.158E-08
|
||
|
|
6 -153.6613085388 0.000000 0.422E-13 -153.5638798106 0.000000 0.204E-08
|
||
|
|
7 -153.6613085388 0.000000 0.114E-13 -153.5638798106 0.000000 0.312E-09
|
||
|
|
8 -153.6613085388 0.000000 0.326E-14 -153.5638798106 0.000000 0.293E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.498207 GB ] [ VIRT MEM : 9.095692 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.340628 s ] [ CPU TIME: 1623.174005 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.498207 GB ] [ VIRT MEM : 9.095692 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.341038 s ] [ CPU TIME: 1623.205498 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6613085387648
|
||
|
|
* S^2 of state 1 0.6627389275328019E-14
|
||
|
|
* Energy of state 2 -153.5638798106323
|
||
|
|
* S^2 of state 2 0.1652106808908297E-09
|
||
|
|
N_det = 2281
|
||
|
|
******************************
|
||
|
|
Energies of the states:
|
||
|
|
1 -153.661308538765
|
||
|
|
2 -153.563879810632
|
||
|
|
******************************
|
||
|
|
Excitation energies
|
||
|
|
2 9.742872813257009E-002
|
||
|
|
* Saved determinants 2281
|
||
|
|
Wall time: 0:00:31
|
||
|
|
|