302 lines
12 KiB
Plaintext
302 lines
12 KiB
Plaintext
Date: 14/12/2020 22:04:07
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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 : furan
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Task server running : tcp://172.28.1.83:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001304 s ] [ CPU TIME: 0.055537 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.024483 s ] [ CPU TIME: 0.056603 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.044944 s ] [ CPU TIME: 0.057361 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056080 s ] [ CPU TIME: 0.058520 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056680 s ] [ CPU TIME: 0.058960 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103844 s ] [ CPU TIME: 1.249360 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.108645 s ] [ CPU TIME: 1.477626 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.112019 s ] [ CPU TIME: 1.657752 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.115234 s ] [ CPU TIME: 1.840518 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.121934 s ] [ CPU TIME: 2.246595 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.150313 s ] [ CPU TIME: 3.974462 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019688 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.153797 s ] [ CPU TIME: 4.187051 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.156818 s ] [ CPU TIME: 4.371973 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.159493 s ] [ CPU TIME: 4.535300 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 1.092041 -0.317778
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C 6.000000 0.000000 -1.092041 -0.317778
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C 6.000000 0.000000 0.716234 0.986050
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C 6.000000 0.000000 -0.716234 0.986050
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O 8.000000 0.000000 0.000000 -1.132150
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H 1.000000 0.000000 2.044409 -0.813693
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H 1.000000 0.000000 -2.044409 -0.813693
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H 1.000000 0.000000 1.371462 1.837134
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H 1.000000 0.000000 -1.371462 1.837134
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.163622 s ] [ CPU TIME: 4.790578 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.167650 s ] [ CPU TIME: 5.039738 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.168973 s ] [ CPU TIME: 5.121973 s ] <<<<< ..
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* mo_num 53
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022316 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.229107 s ] [ CPU TIME: 8.846656 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022316 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.229900 s ] [ CPU TIME: 8.896320 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022316 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.230659 s ] [ CPU TIME: 8.944000 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022316 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.272202 s ] [ CPU TIME: 11.514049 s ] <<<<< ..
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AO map initialized : 1024596
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022545 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.273550 s ] [ CPU TIME: 11.599737 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022545 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.274479 s ] [ CPU TIME: 11.659023 s ] <<<<< ..
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Providing the AO integrals
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Sorting the map
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AO integrals provided:
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Size of AO map : 7.19726371765137 MB
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Number of AO integrals : 580388
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cpu time : 36.4497720000000 s
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wall time : 0.622107982635498 s ( x 58.5907479366913 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049015 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.905218 s ] [ CPU TIME: 48.706437 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049877 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.908158 s ] [ CPU TIME: 48.910780 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049877 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.908662 s ] [ CPU TIME: 48.946091 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.054768 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.008597 s ] [ CPU TIME: 55.806986 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.054768 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.008965 s ] [ CPU TIME: 55.833452 s ] <<<<< ..
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* Nuclear repulsion energy 161.1082297787890
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.056576 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.015773 s ] [ CPU TIME: 56.314360 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.056652 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.017420 s ] [ CPU TIME: 56.429064 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.056660 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.018557 s ] [ CPU TIME: 56.508248 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.056660 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.019335 s ] [ CPU TIME: 56.562305 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.056660 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.020112 s ] [ CPU TIME: 56.616270 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.056660 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.020492 s ] [ CPU TIME: 56.642889 s ] <<<<< ..
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Energy of the guess = -225.314064717958
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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 -228.1568280834 -2.8427633655 0.4529808269 0.0000000000 1
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2 -228.3643911882 -0.2075631047 0.3111160119 0.0000000000 2
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3 -228.5218348856 -0.1574436974 0.0182945768 0.0000000000 3
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4 -228.5235940656 -0.0017591800 0.0102608499 0.0000000000 4
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5 -228.5239150670 -0.0003210014 0.0041641041 0.0000000000 5
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6 -228.5239734692 -0.0000584023 0.0016344829 0.0000000000 6
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7 -228.5239896493 -0.0000161801 0.0002990064 0.0000000000 7
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8 -228.5239900394 -0.0000003901 0.0000988344 0.0000000000 8
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9 -228.5239900734 -0.0000000340 0.0000116298 0.0000000000 9
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10 -228.5239900739 -0.0000000005 0.0000014199 0.0000000000 10
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11 -228.5239900739 -0.0000000000 0.0000005869 0.0000000000 0
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.057819 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.107498 s ] [ CPU TIME: 130.413025 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 -20.6298079250
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2 -11.2960534035
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3 -11.2959928267
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4 -11.2403892106
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5 -11.2394535050
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6 -1.4741833534
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7 -1.0937823616
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8 -1.0137889464
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9 -0.8083306954
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10 -0.7807452159
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11 -0.7419895575
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12 -0.6319869655
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13 -0.6049820574
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14 -0.5822293957
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15 -0.5656604532
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16 -0.5358059070
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17 -0.3986702235
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18 -0.3249501799
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19 0.1602437934
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20 0.2392537603
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21 0.2611934429
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22 0.2929816144
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23 0.2989141653
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24 0.3082660821
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25 0.3573564515
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26 0.3780394506
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27 0.4765802774
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28 0.5533401975
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29 0.6528923391
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30 0.7348116857
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31 0.7560647499
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32 0.8149328681
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33 0.8313542395
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34 0.8497155953
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35 0.8554330224
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36 0.8837814081
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37 0.9021064106
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38 0.9205493774
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39 0.9379647470
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40 1.0854490796
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41 1.1285468600
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42 1.1302384788
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43 1.1813549344
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44 1.2221790617
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45 1.2635195573
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46 1.2838090680
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47 1.3407566205
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48 1.3923541095
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49 1.4037673830
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50 1.4585771482
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51 1.6991361295
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52 1.9002842179
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53 2.1731585545
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======== ================
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.. >>>>> [ RES MEM : 0.057961 GB ] [ VIRT MEM : 5.367275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.111577 s ] [ CPU TIME: 130.681971 s ] <<<<< ..
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* SCF energy -228.5239900739170
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.. >>>>> [ RES MEM : 0.058083 GB ] [ VIRT MEM : 5.367275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.192156 s ] [ CPU TIME: 136.166670 s ] <<<<< ..
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Wall time: 0:00:06
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