381 lines
14 KiB
Plaintext
381 lines
14 KiB
Plaintext
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Date: 08/02/2021 10:23:38
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D4h
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Task server running : tcp://172.28.0.244:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001331 s ] [ CPU TIME: 0.059130 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047131 s ] [ CPU TIME: 0.060178 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.049880 s ] [ CPU TIME: 0.060899 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.053275 s ] [ CPU TIME: 0.061854 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.053856 s ] [ CPU TIME: 0.062291 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.121287 s ] [ CPU TIME: 1.535674 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129165 s ] [ CPU TIME: 1.962782 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019573 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.133955 s ] [ CPU TIME: 2.231692 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.138136 s ] [ CPU TIME: 2.491639 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019779 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.143218 s ] [ CPU TIME: 2.815122 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019779 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.160066 s ] [ CPU TIME: 3.923959 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.162508 s ] [ CPU TIME: 4.084418 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.165262 s ] [ CPU TIME: 4.265116 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.167805 s ] [ CPU TIME: 4.431497 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 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 0.000000 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.172570 s ] [ CPU TIME: 4.745206 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020035 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.179686 s ] [ CPU TIME: 5.219608 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020283 GB ] [ VIRT MEM : 4.921974 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.181226 s ] [ CPU TIME: 5.323310 s ] <<<<< ..
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* mo_num 128
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025623 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.239422 s ] [ CPU TIME: 9.241913 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025623 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.240029 s ] [ CPU TIME: 9.283731 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025623 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.240626 s ] [ CPU TIME: 9.323770 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025623 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.254205 s ] [ CPU TIME: 10.231538 s ] <<<<< ..
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AO map initialized : 43398586
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026466 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.256732 s ] [ CPU TIME: 10.402744 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026466 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.257501 s ] [ CPU TIME: 10.454883 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 : 244.073244094849 MB
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Number of AO integrals : 21361963
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cpu time : 439.331794000000 s
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wall time : 7.52193903923035 s ( x 58.4067208878833 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.295918 GB ] [ VIRT MEM : 5.513142 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.869249 s ] [ CPU TIME: 456.186537 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.298946 GB ] [ VIRT MEM : 5.640690 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.877039 s ] [ CPU TIME: 456.729962 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.298946 GB ] [ VIRT MEM : 5.640690 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.877404 s ] [ CPU TIME: 456.756564 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.304333 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.059943 s ] [ CPU TIME: 468.588873 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.304333 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.060214 s ] [ CPU TIME: 468.608995 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.309639 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.177330 s ] [ CPU TIME: 476.902443 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.309650 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.180750 s ] [ CPU TIME: 477.144857 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.309734 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.182609 s ] [ CPU TIME: 477.275736 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.309734 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.183203 s ] [ CPU TIME: 477.318557 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.309734 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.183861 s ] [ CPU TIME: 477.364587 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.309734 GB ] [ VIRT MEM : 5.646973 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.184218 s ] [ CPU TIME: 477.390128 s ] <<<<< ..
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Energy of the guess = -142.325816850082
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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 -151.7983200165 -9.4725031664 0.6447105800 0.0000000000 1
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2 -153.4292256510 -1.6309056345 0.1957574310 0.0000000000 2
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3 -153.5964682461 -0.1672425952 0.0371153369 0.0000000000 3
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4 -153.6039458547 -0.0074776086 0.0077797094 0.0000000000 4
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5 -153.6042452633 -0.0002994086 0.0020757062 0.0000000000 5
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6 -153.6042864661 -0.0000412028 0.0010967126 0.0000000000 6
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7 -153.6042902833 -0.0000038172 0.0007322499 0.0000000000 7
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8 -153.6042912631 -0.0000009797 0.0005401475 0.0000000000 8
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9 -153.6042925576 -0.0000012945 0.0005758663 0.5000000000 0
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10 -153.6042927172 -0.0000001596 0.0001342103 0.2500000000 1
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11 -153.6042927816 -0.0000000645 0.0000878203 0.1250000000 0
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12 -153.6042928064 -0.0000000248 0.0000493654 0.0625000000 1
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13 -153.6042928141 -0.0000000076 0.0000251891 0.0312500000 0
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14 -153.6042928160 -0.0000000019 0.0000119679 0.0156250000 1
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15 -153.6042928164 -0.0000000004 0.0000055206 0.0078125000 0
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16 -153.6042928164 -0.0000000001 0.0000025017 0.0039062500 1
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.314053 GB ] [ VIRT MEM : 5.647202 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.995602 s ] [ CPU TIME: 792.261892 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 -11.3277521967
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2 -11.3277103498
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3 -11.1971569516
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4 -11.1971180913
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5 -1.1828747245
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6 -0.9053673607
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7 -0.8590355086
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8 -0.7533710113
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9 -0.6671485747
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10 -0.5573041824
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11 -0.5427708019
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12 -0.4995805016
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13 -0.4801212064
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14 -0.2229855399
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15 0.0209000953
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16 0.0361880767
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17 0.0390619643
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18 0.0469614629
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19 0.0585325171
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20 0.1176808891
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21 0.1226705671
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22 0.1305973384
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23 0.1328276187
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24 0.1400389387
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25 0.1518236493
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26 0.1532265952
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27 0.1542488497
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28 0.1594823594
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29 0.1597097537
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30 0.1760416469
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31 0.1785517906
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32 0.1921800213
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33 0.2537209677
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34 0.2601333687
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35 0.2694866943
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36 0.3122617205
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37 0.3264168513
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38 0.3356747115
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39 0.3442573228
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40 0.3787537312
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41 0.3869412008
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42 0.4000404540
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43 0.4141318545
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44 0.4368012471
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45 0.4377674154
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46 0.4398195731
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47 0.4704325943
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48 0.4733597160
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49 0.4857624189
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50 0.5274936168
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51 0.5314977413
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52 0.5478139700
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53 0.5659241605
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54 0.5800769752
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55 0.5951575747
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56 0.6258834981
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57 0.6284464009
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58 0.6397205196
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59 0.6410796529
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60 0.6560095081
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61 0.6724331927
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62 0.6778354433
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63 0.6933083966
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64 0.7073333195
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65 0.7222289056
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66 0.7498116388
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67 0.7837692785
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68 0.8405259727
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69 0.8430778357
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70 0.8461378106
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71 0.8475727637
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72 0.8765294699
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73 0.9050655021
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||
|
|
74 1.0211323837
|
||
|
|
75 1.0326698384
|
||
|
|
76 1.0417720806
|
||
|
|
77 1.0486912778
|
||
|
|
78 1.0863393712
|
||
|
|
79 1.0888773849
|
||
|
|
80 1.1100223908
|
||
|
|
81 1.1170740653
|
||
|
|
82 1.1908149335
|
||
|
|
83 1.2855259909
|
||
|
|
84 1.3052916518
|
||
|
|
85 1.3527430492
|
||
|
|
86 1.3862233108
|
||
|
|
87 1.4331017038
|
||
|
|
88 1.4722289373
|
||
|
|
89 1.4898444871
|
||
|
|
90 1.5162309286
|
||
|
|
91 1.5710408390
|
||
|
|
92 1.6202672905
|
||
|
|
93 1.6343663974
|
||
|
|
94 1.6473431491
|
||
|
|
95 1.7131201888
|
||
|
|
96 1.7149907595
|
||
|
|
97 1.7231292516
|
||
|
|
98 1.7352287778
|
||
|
|
99 1.7428806563
|
||
|
|
100 1.8386883975
|
||
|
|
101 1.8726706563
|
||
|
|
102 1.8868915429
|
||
|
|
103 1.8885929783
|
||
|
|
104 1.9242765320
|
||
|
|
105 2.0282278908
|
||
|
|
106 2.0318782895
|
||
|
|
107 2.0600039507
|
||
|
|
108 2.1298026105
|
||
|
|
109 2.2310258332
|
||
|
|
110 2.2533721510
|
||
|
|
111 2.2710146189
|
||
|
|
112 2.2962492555
|
||
|
|
113 2.3008413259
|
||
|
|
114 2.3039390469
|
||
|
|
115 2.3567971024
|
||
|
|
116 2.3812363235
|
||
|
|
117 2.6241546210
|
||
|
|
118 2.7172450600
|
||
|
|
119 2.7255353706
|
||
|
|
120 2.7585142994
|
||
|
|
121 2.7754424674
|
||
|
|
122 2.7944695193
|
||
|
|
123 2.8550998657
|
||
|
|
124 3.0269561022
|
||
|
|
125 3.4516456719
|
||
|
|
126 3.6370132866
|
||
|
|
127 3.6975323114
|
||
|
|
128 4.4380993034
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.314411 GB ] [ VIRT MEM : 5.785923 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.002384 s ] [ CPU TIME: 792.729328 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -153.6042928164438
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.314510 GB ] [ VIRT MEM : 5.785923 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13.139901 s ] [ CPU TIME: 801.307460 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:15
|
||
|
|
|