Date: 13/10/2019 22:18:11 =============== Quantum Package =============== Git Commit: trying to fix the casscf Git Date : Wed Sep 18 13:55:16 2019 +0200 Git SHA1 : c8cd1611626d12424fa9776ad42e17a0ce2ce228 EZFIO Dir : n2.ezfio Task server running : tcp://127.0.1.1:41279 * mo_num 46 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000330 s ] [ CPU TIME: 0.012040 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000661 s ] [ CPU TIME: 0.012783 s ] <<<<< .. * N_int 1 MO map initialized: 584821 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001302 s ] [ CPU TIME: 0.014906 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001641 s ] [ CPU TIME: 0.015667 s ] <<<<< .. AO map initialized : 813450 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002248 s ] [ CPU TIME: 0.017195 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.003513 s ] [ CPU TIME: 0.021442 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.004434 s ] [ CPU TIME: 0.023313 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.006587 s ] [ CPU TIME: 0.028598 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.005543 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.008006 s ] [ CPU TIME: 0.030702 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.005543 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.008525 s ] [ CPU TIME: 0.031353 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.005543 GB ] [ VIRT MEM : 0.400280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.018219 s ] [ CPU TIME: 0.065993 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.005543 GB ] [ VIRT MEM : 0.400280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.019145 s ] [ CPU TIME: 0.066277 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.005543 GB ] [ VIRT MEM : 0.400280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.019401 s ] [ CPU TIME: 0.066472 s ] <<<<< .. .. >>>>> [ RES MEM : 0.005543 GB ] [ VIRT MEM : 0.400280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.019638 s ] [ CPU TIME: 0.066648 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ N 7.000000 0.000000 0.000000 -1000.000072 N 7.000000 0.000000 0.000000 1000.000072 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 0.44347000122070312 MB Number of AO integrals : 38257 cpu time : 1.0255760000000000 s wall time : 0.39576729399777832 s ( x 2.5913611749983496 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.007996 GB ] [ VIRT MEM : 0.463428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.406879 s ] [ CPU TIME: 1.068523 s ] <<<<< .. Buffers : 2.91943359 MB / core Molecular integrals provided: Size of MO map 2.8884887695312500E-002 MB Number of MO integrals: 1467 cpu time : 0.41741099999999998 s wall time : 0.29118732999995700 s ( x 1.4334792657361213 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.075394 GB ] [ VIRT MEM : 0.588432 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.696199 s ] [ CPU TIME: 1.488003 s ] <<<<< .. * mo_label Canonical .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.075394 GB ] [ VIRT MEM : 0.588432 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.696403 s ] [ CPU TIME: 1.488470 s ] <<<<< .. * Number of determinants 118 * Dimension of the psi arrays 100000 Read psi_coef 118 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.075893 GB ] [ VIRT MEM : 0.589176 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.697194 s ] [ CPU TIME: 1.494597 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.075893 GB ] [ VIRT MEM : 0.589176 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.697367 s ] [ CPU TIME: 1.494990 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.077404 GB ] [ VIRT MEM : 0.590668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.699137 s ] [ CPU TIME: 1.500094 s ] <<<<< .. .. >>>>> [ RES MEM : 0.077656 GB ] [ VIRT MEM : 0.590851 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.700237 s ] [ CPU TIME: 1.506425 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.077656 GB ] [ VIRT MEM : 0.590851 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.700416 s ] [ CPU TIME: 1.506818 s ] <<<<< .. .. >>>>> [ RES MEM : 0.077656 GB ] [ VIRT MEM : 0.590851 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.700578 s ] [ CPU TIME: 1.507172 s ] <<<<< .. * Nuclear repulsion energy 0.1296484166754000E-01 .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.077656 GB ] [ VIRT MEM : 0.590851 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.700802 s ] [ CPU TIME: 1.508225 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.077656 GB ] [ VIRT MEM : 0.590851 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.700992 s ] [ CPU TIME: 1.508612 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.109283 GB ] [ VIRT MEM : 2.467323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.776437 s ] [ CPU TIME: 1.793946 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.109283 GB ] [ VIRT MEM : 2.467323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.776657 s ] [ CPU TIME: 1.794447 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.109283 GB ] [ VIRT MEM : 2.467323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.777556 s ] [ CPU TIME: 1.800996 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.109283 GB ] [ VIRT MEM : 2.467323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.777743 s ] [ CPU TIME: 1.801265 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.109283 GB ] [ VIRT MEM : 2.467323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.780765 s ] [ CPU TIME: 1.814206 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.109283 GB ] [ VIRT MEM : 2.467323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.780978 s ] [ CPU TIME: 1.814650 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 0.109283 GB ] [ VIRT MEM : 2.467323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.782052 s ] [ CPU TIME: 1.817685 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 0.110638 GB ] [ VIRT MEM : 2.469215 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.782616 s ] [ CPU TIME: 1.820578 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 0.110638 GB ] [ VIRT MEM : 2.469215 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.782817 s ] [ CPU TIME: 1.820999 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 0.110638 GB ] [ VIRT MEM : 2.469215 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.783246 s ] [ CPU TIME: 1.821527 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 0.110638 GB ] [ VIRT MEM : 2.469215 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.783517 s ] [ CPU TIME: 1.821880 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 0.110638 GB ] [ VIRT MEM : 2.469215 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.783775 s ] [ CPU TIME: 1.822222 s ] <<<<< .. .. >>>>> [ RES MEM : 0.110638 GB ] [ VIRT MEM : 2.469215 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.784003 s ] [ CPU TIME: 1.822533 s ] <<<<< .. Read n_states_diag * N_generators_bitmask 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 0.110638 GB ] [ VIRT MEM : 2.469215 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.784352 s ] [ CPU TIME: 1.823015 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 0.114918 GB ] [ VIRT MEM : 2.473316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.789245 s ] [ CPU TIME: 1.842909 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 0.114918 GB ] [ VIRT MEM : 2.473316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.789515 s ] [ CPU TIME: 1.843273 s ] <<<<< .. * Target maximum memory (GB) 2000 * Number of occupation patterns 46 .. >>>>> [ RES MEM : 0.114918 GB ] [ VIRT MEM : 2.474808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.793300 s ] [ CPU TIME: 1.856314 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.114918 GB ] [ VIRT MEM : 2.474808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.794625 s ] [ CPU TIME: 1.859001 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 0.114918 GB ] [ VIRT MEM : 2.474808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.795211 s ] [ CPU TIME: 1.859623 s ] <<<<< .. .. >>>>> [ RES MEM : 0.115280 GB ] [ VIRT MEM : 2.475330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.821105 s ] [ CPU TIME: 1.947158 s ] <<<<< .. * Energy of state 1 -108.5308307944447 * S^2 of state 1 0.9661852136846990E-17 * Saved determinants 118 -------------------------------------------------------------------------------- * Number of unique beta determinants 19 * Number of unique alpha determinants 19 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 0.116127 GB ] [ VIRT MEM : 2.477955 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.823563 s ] [ CPU TIME: 1.953964 s ] <<<<< .. Using pt2-matching weight in selection .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 0.116127 GB ] [ VIRT MEM : 2.477959 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.823738 s ] [ CPU TIME: 1.954365 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 0.116127 GB ] [ VIRT MEM : 2.477959 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.823991 s ] [ CPU TIME: 1.954970 s ] <<<<< .. .. >>>>> [ RES MEM : 0.116127 GB ] [ VIRT MEM : 2.477959 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.824201 s ] [ CPU TIME: 1.955252 s ] <<<<< .. * Number of generators 112 .. >>>>> [ RES MEM : 0.116127 GB ] [ VIRT MEM : 2.477959 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.824406 s ] [ CPU TIME: 1.955522 s ] <<<<< .. * Number of selectors 112 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -108.5308307944447 Using pt2-matching weight in selection .. >>>>> [ RES MEM : 0.118645 GB ] [ VIRT MEM : 2.483547 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.828493 s ] [ CPU TIME: 1.969680 s ] <<<<< .. * Number of generators 112 .. >>>>> [ RES MEM : 0.118645 GB ] [ VIRT MEM : 2.483547 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.828731 s ] [ CPU TIME: 1.976181 s ] <<<<< .. * Number of selectors 112 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 112 * Number of fragmented tasks 0 * Number of threads for PT2 4 * Memory (Gb) 0.1157009601593018E-03 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 105 -108.6064355336 0.00 0.0050234074 5.9837485349 0.0226 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection .. >>>>> [ RES MEM : 0.119499 GB ] [ VIRT MEM : 2.484295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.874318 s ] [ CPU TIME: 2.090736 s ] <<<<< .. * Number of generators 112 .. >>>>> [ RES MEM : 0.119499 GB ] [ VIRT MEM : 2.484295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.874969 s ] [ CPU TIME: 2.091514 s ] <<<<< .. * Number of selectors 112 * Number of comb teeth 1 * pt2_n_tasks_max 1 # PT2 weight 1.00000000 # var weight 1.00000000 Using pt2-matching weight in selection * Correlation ratio 1.000000000000000 Summary at N_det = 118 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -108.53083079 # PT2 -0.07560474 0.00000000 # rPT2 -0.01082581 0.00000000 # # E+PT2 -108.60643553 0.00000000 # E+rPT2 -108.54165661 0.00000000 # ============ ============================= N_det = 118 N_states = 1 N_sop = 46 * State 1 < S^2 > = 9.6618521368469904E-018 E = -108.53083079444467 Variance = 5.0234073593933221E-003 PT norm = 2.4461701770151949 PT2 = -7.5604739131960072E-002 rPT2 = -1.0825810630772065E-002 E+PT2 = -108.60643553357663 +/- 0.0000000000000000 E+rPT2 = -108.54165660507545 +/- 0.0000000000000000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.119499 GB ] [ VIRT MEM : 2.484295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.881109 s ] [ CPU TIME: 2.113780 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 = 1.2964841667540000E-002 Ven = -256.56312312502530 Vee = 39.292362035255408 Vecp = 0.0000000000000000 T = 108.72696545365768 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 0.119499 GB ] [ VIRT MEM : 2.484295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.882128 s ] [ CPU TIME: 2.116795 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 0.119499 GB ] [ VIRT MEM : 2.484295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.882490 s ] [ CPU TIME: 2.117355 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 0.119499 GB ] [ VIRT MEM : 2.484295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.882833 s ] [ CPU TIME: 2.119319 s ] <<<<< .. * Saved determinants 238 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 0.122677 GB ] [ VIRT MEM : 2.486561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.941655 s ] [ CPU TIME: 2.261400 s ] <<<<< .. * Energy of state 1 -108.7121464339008 * S^2 of state 1 -0.4329368308534452E-16 * Saved determinants 238 -------------------------------------------------------------------------------- * Number of unique beta determinants 20 * Number of unique alpha determinants 20 Using pt2-matching weight in selection .. >>>>> [ RES MEM : 0.122677 GB ] [ VIRT MEM : 2.486561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.944830 s ] [ CPU TIME: 2.275229 s ] <<<<< .. * Number of generators 238 .. >>>>> [ RES MEM : 0.122677 GB ] [ VIRT MEM : 2.486561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.945042 s ] [ CPU TIME: 2.275493 s ] <<<<< .. * Number of selectors 238 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -108.7121464339008 Using pt2-matching weight in selection .. >>>>> [ RES MEM : 0.122677 GB ] [ VIRT MEM : 2.486561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.948178 s ] [ CPU TIME: 2.281238 s ] <<<<< .. * Number of generators 238 .. >>>>> [ RES MEM : 0.122677 GB ] [ VIRT MEM : 2.486561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.948361 s ] [ CPU TIME: 2.281468 s ] <<<<< .. * Number of selectors 238 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 238 * Number of fragmented tasks 0 * Number of threads for PT2 4 * Memory (Gb) 0.1673931628465653E-03 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 232 -108.7694757844 0.00 0.0365959034 0.0937532190 0.0584 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection .. >>>>> [ RES MEM : 0.122757 GB ] [ VIRT MEM : 2.486561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.025478 s ] [ CPU TIME: 2.478538 s ] <<<<< .. * Number of generators 238 .. >>>>> [ RES MEM : 0.122757 GB ] [ VIRT MEM : 2.486561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.025668 s ] [ CPU TIME: 2.478832 s ] <<<<< .. * Number of selectors 238 * Number of comb teeth 1 * pt2_n_tasks_max 1 # PT2 weight 1.00000000 # var weight 1.00000000 Using pt2-matching weight in selection * Correlation ratio 1.000000000000000 Summary at N_det = 238 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -108.71214643 # PT2 -0.05732935 0.00000000 # rPT2 -0.05241525 0.00000000 # # E+PT2 -108.76947578 0.00000000 # E+rPT2 -108.76456169 0.00000000 # ============ ============================= N_det = 238 N_states = 1 N_sop = 77 * State 1 < S^2 > = -4.3293683085344516E-017 E = -108.71214643390083 Variance = 3.6595903431384941E-002 PT norm = 0.30619147444113620 PT2 = -5.7329350545754762E-002 rPT2 = -5.2415251949702889E-002 E+PT2 = -108.76947578444658 +/- 0.0000000000000000 E+rPT2 = -108.76456168585052 +/- 0.0000000000000000 ----- Energy components ================= State 1 --------- Vnn = 1.2964841667540000E-002 Ven = -256.56312312524665 Vee = 39.111046396020740 Vecp = 0.0000000000000000 T = 108.72696545365754 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0108 -108.48363399 =========== =================== * Saved determinants 400 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 0.126030 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.260993 s ] [ CPU TIME: 3.048135 s ] <<<<< .. * Energy of state 1 -108.7797414582286 * S^2 of state 1 0.9071010226647818E-17 * Saved determinants 400 -------------------------------------------------------------------------------- * Number of unique beta determinants 20 * Number of unique alpha determinants 20 Using pt2-matching weight in selection .. >>>>> [ RES MEM : 0.126030 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.265556 s ] [ CPU TIME: 3.064943 s ] <<<<< .. * Number of generators 394 .. >>>>> [ RES MEM : 0.126030 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.265819 s ] [ CPU TIME: 3.065317 s ] <<<<< .. * Number of selectors 394 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -108.7797414582286 Using pt2-matching weight in selection .. >>>>> [ RES MEM : 0.126030 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.269735 s ] [ CPU TIME: 3.080012 s ] <<<<< .. * Number of generators 394 .. >>>>> [ RES MEM : 0.126030 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.269985 s ] [ CPU TIME: 3.080350 s ] <<<<< .. * Number of selectors 394 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 394 * Number of fragmented tasks 0 * Number of threads for PT2 4 * Memory (Gb) 0.2367957681417465E-03 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 385 -108.7797414582 0.00 0.0000000000 0.0000000000 0.0927 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection .. >>>>> [ RES MEM : 0.127384 GB ] [ VIRT MEM : 2.488316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.385304 s ] [ CPU TIME: 3.367108 s ] <<<<< .. * Number of generators 394 .. >>>>> [ RES MEM : 0.127384 GB ] [ VIRT MEM : 2.488316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.385462 s ] [ CPU TIME: 3.367500 s ] <<<<< .. * Number of selectors 394 * Number of comb teeth 1 * pt2_n_tasks_max 1 # PT2 weight 1.50000000 # var weight 1.50000000 Using pt2-matching weight in selection * Correlation ratio 1.000000000000000 Summary at N_det = 400 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -108.77974146 # PT2 0.00000000 0.00000000 # rPT2 0.00000000 0.00000000 # # E+PT2 -108.77974146 0.00000000 # E+rPT2 -108.77974146 0.00000000 # ============ ============================= N_det = 400 N_states = 1 N_sop = 141 * State 1 < S^2 > = 9.0710102266478180E-018 E = -108.77974145822864 Variance = 0.0000000000000000 PT norm = 0.0000000000000000 PT2 = 0.0000000000000000 rPT2 = 0.0000000000000000 E+PT2 = -108.77974145822864 +/- 0.0000000000000000 E+rPT2 = -108.77974145822864 +/- 0.0000000000000000 ----- Energy components ================= State 1 --------- Vnn = 1.2964841667540000E-002 Ven = -256.56312312522454 Vee = 39.043451371670429 Vecp = 0.0000000000000000 T = 108.72696545365794 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0524 -108.77974146 -0.0108 -108.66826016 =========== =================== * Saved determinants 400 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 0.126148 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.613008 s ] [ CPU TIME: 3.947564 s ] <<<<< .. * Energy of state 1 -108.7797414582289 * S^2 of state 1 0.6807512035418938E-16 * Saved determinants 400 * Saved determinants 400 * Number of unique beta determinants 20 * Number of unique alpha determinants 20 Using pt2-matching weight in selection .. >>>>> [ RES MEM : 0.126148 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.621452 s ] [ CPU TIME: 3.979345 s ] <<<<< .. * Number of generators 394 .. >>>>> [ RES MEM : 0.126148 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.621675 s ] [ CPU TIME: 3.979628 s ] <<<<< .. * Number of selectors 394 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -108.7797414582289 Using pt2-matching weight in selection .. >>>>> [ RES MEM : 0.126148 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.626670 s ] [ CPU TIME: 3.997720 s ] <<<<< .. * Number of generators 394 .. >>>>> [ RES MEM : 0.126148 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.626931 s ] [ CPU TIME: 3.998050 s ] <<<<< .. * Number of selectors 394 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 394 * Number of fragmented tasks 0 * Number of threads for PT2 4 * Memory (Gb) 0.2189590781927109E-03 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 385 -108.7797414582 0.00 0.0000000000 0.0000000000 0.1010 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection .. >>>>> [ RES MEM : 0.127441 GB ] [ VIRT MEM : 2.488316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.750181 s ] [ CPU TIME: 4.300568 s ] <<<<< .. * Number of generators 394 .. >>>>> [ RES MEM : 0.127441 GB ] [ VIRT MEM : 2.488316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.750393 s ] [ CPU TIME: 4.301085 s ] <<<<< .. * Number of selectors 394 * Number of comb teeth 1 * pt2_n_tasks_max 1 # PT2 weight 2.25000000 # var weight 2.25000000 Using pt2-matching weight in selection Summary at N_det = 400 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -108.77974146 # PT2 0.00000000 0.00000000 # rPT2 0.00000000 0.00000000 # # E+PT2 -108.77974146 0.00000000 # E+rPT2 -108.77974146 0.00000000 # ============ ============================= N_det = 400 N_states = 1 N_sop = 141 * State 1 < S^2 > = 6.8075120354189381E-017 E = -108.77974145822886 Variance = 0.0000000000000000 PT norm = 0.0000000000000000 PT2 = 0.0000000000000000 rPT2 = 0.0000000000000000 E+PT2 = -108.77974145822886 +/- 0.0000000000000000 E+rPT2 = -108.77974145822886 +/- 0.0000000000000000 ----- Energy components ================= State 1 --------- Vnn = 1.2964841667540000E-002 Ven = -256.56312312522522 Vee = 39.043451371670628 Vecp = 0.0000000000000000 T = 108.72696545365820 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== 0.0000 -108.77974146 -0.0524 -108.77974146 -0.0108 -108.71107465 =========== =================== Wall time: 0:00:03