368 lines
14 KiB
Plaintext
368 lines
14 KiB
Plaintext
Date: 11/05/2021 17:27:40
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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 : pyridine
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Task server running : tcp://10.131.16.49:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012642 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001114 s ] [ CPU TIME: 0.030765 s ] <<<<< ..
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* mo_num 109
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Read mo_coef
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.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104895 s ] [ CPU TIME: 4.960540 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.107096 s ] [ CPU TIME: 5.241563 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017220 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.298624 s ] [ CPU TIME: 24.339252 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017220 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.299520 s ] [ CPU TIME: 24.453855 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017220 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.300477 s ] [ CPU TIME: 24.576002 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017288 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.311921 s ] [ CPU TIME: 25.955828 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017330 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.375185 s ] [ CPU TIME: 33.961382 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017353 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.417573 s ] [ CPU TIME: 39.266277 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017525 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.425270 s ] [ CPU TIME: 40.229167 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017525 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.493879 s ] [ CPU TIME: 48.942712 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017551 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.521914 s ] [ CPU TIME: 52.505517 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017563 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.526115 s ] [ CPU TIME: 53.039128 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017570 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.530847 s ] [ CPU TIME: 53.637732 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 -1.409999
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C 6.000000 0.000000 1.193268 -0.698884
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C 6.000000 0.000000 -1.193268 -0.698884
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C 6.000000 0.000000 1.139840 0.691474
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C 6.000000 0.000000 -1.139840 0.691474
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N 7.000000 0.000000 0.000000 1.390566
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H 1.000000 0.000000 0.000000 -2.490528
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H 1.000000 0.000000 2.147235 -1.204542
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H 1.000000 0.000000 -2.147235 -1.204542
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H 1.000000 0.000000 2.053520 1.271833
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H 1.000000 0.000000 -2.053520 1.271833
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0797 Angstrom
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.628275 s ] [ CPU TIME: 65.966464 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.639311 s ] [ CPU TIME: 67.373032 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020439 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.642679 s ] [ CPU TIME: 67.803415 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020439 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.679305 s ] [ CPU TIME: 72.456549 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020641 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.685535 s ] [ CPU TIME: 73.250680 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020641 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.693026 s ] [ CPU TIME: 74.202423 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020641 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.693964 s ] [ CPU TIME: 74.322020 s ] <<<<< ..
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AO map initialized : 22247785
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.695476 s ] [ CPU TIME: 74.515433 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.696595 s ] [ CPU TIME: 74.657979 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025604 GB ] [ VIRT MEM : 9.061378 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.826706 s ] [ CPU TIME: 85.174243 s ] <<<<< ..
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Sorting the map
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AO integrals provided:
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Size of AO map : 137.946691513062 MB
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Number of AO integrals : 11682772
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cpu time : 365.111843000000 s
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wall time : 3.66821098327637 s ( x 99.5340357096608 )
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.384591 s ] [ CPU TIME: 442.214022 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.384913 s ] [ CPU TIME: 442.258857 s ] <<<<< ..
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* Nuclear repulsion energy 206.5219775698413
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* mo_label Canonical
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.443143 s ] [ CPU TIME: 449.656198 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.444282 s ] [ CPU TIME: 449.801207 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.445356 s ] [ CPU TIME: 449.937199 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.235001 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.592827 s ] [ CPU TIME: 468.661196 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.236984 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.651414 s ] [ CPU TIME: 474.712041 s ] <<<<< ..
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.797535 s ] [ CPU TIME: 493.414200 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.798561 s ] [ CPU TIME: 493.545698 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.799557 s ] [ CPU TIME: 493.671754 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.992446 s ] [ CPU TIME: 498.899222 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ RES MEM : 0.241096 GB ] [ VIRT MEM : 9.322617 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.607296 s ] [ CPU TIME: 502.549201 s ] <<<<< ..
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Energy of the guess = -246.715184706761
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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 -246.7151847068 -0.0000000000 0.0000038810 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.253284 GB ] [ VIRT MEM : 9.322617 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.251999 s ] [ CPU TIME: 570.883465 s ] <<<<< ..
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.253456 GB ] [ VIRT MEM : 9.322742 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.594856 s ] [ CPU TIME: 637.780545 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 -15.5657907498
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2 -11.2765252360
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3 -11.2765095971
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4 -11.2618816054
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5 -11.2442143270
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6 -11.2441650836
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7 -1.2570198175
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8 -1.0894208732
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9 -1.0331309157
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10 -0.8574271704
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11 -0.8544887456
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12 -0.7194123185
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13 -0.6577052980
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14 -0.6517667138
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15 -0.5957978646
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16 -0.5739400796
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17 -0.5384064862
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18 -0.5167290591
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19 -0.4143726492
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20 -0.3805939062
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21 -0.3453261534
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22 0.1172116841
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23 0.1316189974
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24 0.1831569844
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25 0.2146176579
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26 0.2292380892
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27 0.2535163893
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28 0.2609158675
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29 0.3417110069
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30 0.3830807536
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31 0.4356121018
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32 0.4671578530
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33 0.4730775236
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34 0.5524228060
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35 0.5764545861
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36 0.6374023848
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37 0.6667739335
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38 0.6875603047
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39 0.7181872617
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40 0.7245006542
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41 0.7270367143
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42 0.7307680182
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43 0.7336758103
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44 0.7899704305
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45 0.8062115093
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46 0.8136716115
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47 0.8485297590
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48 0.8507715019
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49 0.8782556256
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50 0.9450731470
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51 0.9694652601
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52 0.9923340578
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53 1.0575173678
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54 1.0851168923
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55 1.0874153965
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56 1.1395412781
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57 1.1619341991
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58 1.1673858964
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59 1.1937598503
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60 1.2161905201
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61 1.2247221740
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62 1.2456735976
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63 1.2750718706
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64 1.3145735803
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65 1.3470907168
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66 1.3720716246
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67 1.4383193307
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68 1.4997175612
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69 1.5093347143
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70 1.5618796823
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71 1.7436807603
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72 1.7471089130
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73 1.7482186002
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74 1.7693994750
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75 1.8441200818
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76 1.8455024598
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77 1.8894755245
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78 1.8999882695
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79 1.9116265725
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80 1.9227588524
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81 1.9699690402
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82 1.9940618106
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83 2.0217634666
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84 2.0261691594
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85 2.0666324998
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86 2.1316410494
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87 2.1632627515
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88 2.1763590922
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89 2.2226067133
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90 2.2362678836
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91 2.2742059187
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92 2.2756487952
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93 2.2946987611
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94 2.3621541342
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95 2.4289596212
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96 2.5418375677
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97 2.6493465073
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98 2.7336103773
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99 2.7740920728
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100 2.7907565897
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101 2.8051948259
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102 2.8221596419
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103 2.9112051510
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104 3.0515425005
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105 3.0941448077
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106 3.2199437678
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107 3.2723177047
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108 3.3028321195
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109 3.9126253350
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======== ================
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.. >>>>> [ RES MEM : 0.253635 GB ] [ VIRT MEM : 9.322742 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.606492 s ] [ CPU TIME: 639.275469 s ] <<<<< ..
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* SCF energy -246.7151847068035
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.. >>>>> [ RES MEM : 0.254036 GB ] [ VIRT MEM : 9.322742 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.456053 s ] [ CPU TIME: 690.935534 s ] <<<<< ..
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Wall time: 0:00:15
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