359 lines
13 KiB
Plaintext
359 lines
13 KiB
Plaintext
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Date: 11/05/2021 17:27:37
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : cyclopentadiene
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Task server running : tcp://10.131.5.1:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000991 s ] [ CPU TIME: 0.032632 s ] <<<<< ..
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* mo_num 100
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Read mo_coef
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.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016468 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.098479 s ] [ CPU TIME: 6.541981 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016708 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.099194 s ] [ CPU TIME: 6.635401 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.180220 s ] [ CPU TIME: 16.919326 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.183845 s ] [ CPU TIME: 17.379942 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.184540 s ] [ CPU TIME: 17.468989 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017174 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.201224 s ] [ CPU TIME: 19.519584 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017212 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.223124 s ] [ CPU TIME: 22.270035 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017239 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.245707 s ] [ CPU TIME: 25.082967 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.264037 s ] [ CPU TIME: 27.403553 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.313779 s ] [ CPU TIME: 33.721765 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017410 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.326884 s ] [ CPU TIME: 35.386791 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.359015 s ] [ CPU TIME: 39.468035 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.391971 s ] [ CPU TIME: 43.652895 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 0.000000 -1.233581
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C 6.000000 0.000000 1.175880 -0.300949
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C 6.000000 0.000000 -1.175880 -0.300949
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C 6.000000 0.000000 0.732987 0.972484
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C 6.000000 0.000000 -0.732987 0.972484
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H 1.000000 0.879125 0.000000 -1.886063
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H 1.000000 -0.879125 0.000000 -1.886063
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H 1.000000 0.000000 2.204290 -0.625046
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H 1.000000 0.000000 -2.204290 -0.625046
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H 1.000000 0.000000 1.346833 1.859276
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H 1.000000 0.000000 -1.346833 1.859276
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0783 Angstrom
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.494467 s ] [ CPU TIME: 56.629082 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.543489 s ] [ CPU TIME: 62.857604 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.575428 s ] [ CPU TIME: 66.916462 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.577436 s ] [ CPU TIME: 67.172126 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.594263 s ] [ CPU TIME: 69.312789 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.603391 s ] [ CPU TIME: 70.472668 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020432 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.604194 s ] [ CPU TIME: 70.575006 s ] <<<<< ..
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AO map initialized : 15487395
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020626 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.605467 s ] [ CPU TIME: 70.737710 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020866 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.606330 s ] [ CPU TIME: 70.847543 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024155 GB ] [ VIRT MEM : 9.045559 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.703644 s ] [ CPU TIME: 78.815714 s ] <<<<< ..
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Sorting the map
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AO integrals provided:
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Size of AO map : 126.203941345215 MB
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Number of AO integrals : 10511221
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cpu time : 267.420128000000 s
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wall time : 2.95528292655945 s ( x 90.4888413886421 )
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.587825 s ] [ CPU TIME: 341.523070 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.588114 s ] [ CPU TIME: 341.563866 s ] <<<<< ..
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* Nuclear repulsion energy 156.8900159770432
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* mo_label Canonical
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.607860 s ] [ CPU TIME: 344.071348 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.645193 s ] [ CPU TIME: 348.813170 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.657398 s ] [ CPU TIME: 350.363677 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.234638 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.726078 s ] [ CPU TIME: 359.086951 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.239025 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.781579 s ] [ CPU TIME: 366.169547 s ] <<<<< ..
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.922384 s ] [ CPU TIME: 384.158654 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.923248 s ] [ CPU TIME: 384.268975 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.923989 s ] [ CPU TIME: 384.363233 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.924895 s ] [ CPU TIME: 384.477358 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ RES MEM : 0.243313 GB ] [ VIRT MEM : 9.319660 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.945861 s ] [ CPU TIME: 387.135274 s ] <<<<< ..
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Energy of the guess = -192.808319785266
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==== ================ ================ ================ ================
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N Energy Energy diff DIIS error Level shift
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==== ================ ================ ================ ================
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1 -192.8083197853 -0.0000000001 0.0000008032 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.244831 GB ] [ VIRT MEM : 9.319660 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.251216 s ] [ CPU TIME: 426.204378 s ] <<<<< ..
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.248207 GB ] [ VIRT MEM : 9.319786 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.771043 s ] [ CPU TIME: 482.158525 s ] <<<<< ..
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MOs are now **Canonical**
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Eigenvalues
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-----------
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======== ================
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1 -11.2325456710
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2 -11.2294885412
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3 -11.2288542141
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4 -11.2270786827
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5 -11.2269980737
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6 -1.1491306624
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7 -0.9618213916
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8 -0.9540190415
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9 -0.7528411712
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10 -0.7250929713
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11 -0.6927076518
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12 -0.5911347562
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13 -0.5570314463
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14 -0.5234015513
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15 -0.5047580554
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16 -0.4994297275
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17 -0.4103094607
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18 -0.3041762413
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19 0.1306136430
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20 0.1947989136
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21 0.2282793822
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22 0.2335225421
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23 0.2472701411
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24 0.2528025796
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25 0.2559141136
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26 0.2621336829
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27 0.3683314950
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28 0.3815398967
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29 0.4564403031
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30 0.4658343893
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31 0.5928607067
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32 0.6155457001
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33 0.6591521883
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34 0.6922037656
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35 0.7068481970
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36 0.7322741582
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37 0.7475816918
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38 0.7479206900
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39 0.7598636538
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40 0.7902017711
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41 0.8203917728
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42 0.8377323228
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43 0.8514091214
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44 0.8802243083
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45 0.8920082394
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46 0.9150852501
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47 0.9404582452
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48 0.9645807320
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49 0.9887585520
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50 1.0250777225
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51 1.0750113973
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52 1.1358176607
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53 1.1732244615
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54 1.1751129692
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55 1.2383333479
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56 1.2478017909
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57 1.2811480483
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58 1.3139567280
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59 1.3376862587
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60 1.4598751315
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61 1.5063058886
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62 1.5271618341
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63 1.6192428930
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64 1.6212159945
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65 1.7511336477
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66 1.7516654246
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67 1.8008646757
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68 1.8105119312
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69 1.8509004873
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70 1.8807220629
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71 1.9240187961
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72 1.9473586851
|
||
|
|
73 1.9591771584
|
||
|
|
74 2.0011152296
|
||
|
|
75 2.0286145587
|
||
|
|
76 2.0352982949
|
||
|
|
77 2.0470948560
|
||
|
|
78 2.0500440944
|
||
|
|
79 2.0986194836
|
||
|
|
80 2.0999426705
|
||
|
|
81 2.1318940502
|
||
|
|
82 2.1831911998
|
||
|
|
83 2.1984759833
|
||
|
|
84 2.3022656688
|
||
|
|
85 2.3025237272
|
||
|
|
86 2.3763980996
|
||
|
|
87 2.4245160880
|
||
|
|
88 2.4667579121
|
||
|
|
89 2.5043855026
|
||
|
|
90 2.5554271632
|
||
|
|
91 2.6132073592
|
||
|
|
92 2.7612328617
|
||
|
|
93 2.7727720681
|
||
|
|
94 2.8034966718
|
||
|
|
95 2.8901269163
|
||
|
|
96 2.9133731726
|
||
|
|
97 2.9412279940
|
||
|
|
98 2.9751120913
|
||
|
|
99 3.3061902437
|
||
|
|
100 3.6234275438
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.251957 GB ] [ VIRT MEM : 9.319786 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4.781068 s ] [ CPU TIME: 483.440753 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -192.8083197853362
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.256336 GB ] [ VIRT MEM : 9.319786 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.509595 s ] [ CPU TIME: 539.342146 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:11
|
||
|
|
|