376 lines
14 KiB
Plaintext
376 lines
14 KiB
Plaintext
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Date: 01/03/2021 09:00:35
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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://172.28.1.33:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077088 s ] [ CPU TIME: 0.058523 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.093276 s ] [ CPU TIME: 0.059354 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.107061 s ] [ CPU TIME: 0.060027 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.121105 s ] [ CPU TIME: 0.060926 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.121606 s ] [ CPU TIME: 0.061290 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.156506 s ] [ CPU TIME: 1.371792 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.160679 s ] [ CPU TIME: 1.578504 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.164346 s ] [ CPU TIME: 1.761816 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019524 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.167321 s ] [ CPU TIME: 1.929610 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.170819 s ] [ CPU TIME: 2.138138 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.186294 s ] [ CPU TIME: 3.080584 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019756 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.202028 s ] [ CPU TIME: 4.039040 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.204672 s ] [ CPU TIME: 4.200658 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.206865 s ] [ CPU TIME: 4.333905 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 : 0.019760 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.212668 s ] [ CPU TIME: 4.694612 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019981 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.218920 s ] [ CPU TIME: 5.080307 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.220059 s ] [ CPU TIME: 5.151733 s ] <<<<< ..
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* mo_num 128
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.337474 s ] [ CPU TIME: 12.633884 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.338025 s ] [ CPU TIME: 12.669978 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.338563 s ] [ CPU TIME: 12.705130 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.349391 s ] [ CPU TIME: 13.406901 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 : 0.026913 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.351873 s ] [ CPU TIME: 13.570975 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026913 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.352544 s ] [ CPU TIME: 13.614935 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 : 430.017521000000 s
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wall time : 7.33464384078979 s ( x 58.6282756646703 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.296089 GB ] [ VIRT MEM : 5.515297 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.769752 s ] [ CPU TIME: 449.515852 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.299271 GB ] [ VIRT MEM : 5.642845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.779709 s ] [ CPU TIME: 450.217441 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.299271 GB ] [ VIRT MEM : 5.642845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.780687 s ] [ CPU TIME: 450.287370 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.303833 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.013828 s ] [ CPU TIME: 465.761794 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.303833 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.014111 s ] [ CPU TIME: 465.783088 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 : 0.310268 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.130154 s ] [ CPU TIME: 473.998670 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.310291 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.136368 s ] [ CPU TIME: 474.438592 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.139839 s ] [ CPU TIME: 474.684295 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.140466 s ] [ CPU TIME: 474.728579 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.141080 s ] [ CPU TIME: 474.772120 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.649128 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.141472 s ] [ CPU TIME: 474.799520 s ] <<<<< ..
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Energy of the guess = -142.345869903411
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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 -151.8548816750 -9.5090117716 0.7650104565 0.0000000000 1
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2 -152.9000390760 -1.0451574010 0.3246789443 0.0000000000 2
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3 -153.6312306077 -0.7311915317 0.0674788481 0.0000000000 3
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4 -153.6591448596 -0.0279142519 0.0293009171 0.0000000000 4
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5 -153.6637942039 -0.0046493443 0.0070710440 0.0000000000 5
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6 -153.6641050760 -0.0003108721 0.0011266532 0.0000000000 6
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7 -153.6641094266 -0.0000043506 0.0002153044 0.0000000000 7
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8 -153.6641097633 -0.0000003367 0.0000993708 0.0000000000 8
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9 -153.6641098098 -0.0000000465 0.0000165471 0.0000000000 9
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10 -153.6641098108 -0.0000000010 0.0000041010 0.0000000000 10
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11 -153.6641098109 -0.0000000001 0.0000012556 0.0000000000 11
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.315205 GB ] [ VIRT MEM : 5.649357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.573121 s ] [ CPU TIME: 764.070332 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 -11.2601640011
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2 -11.2593068210
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3 -11.2593065221
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4 -11.2582545074
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5 -1.2183347890
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6 -0.9219099298
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7 -0.9219098111
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8 -0.7302572414
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9 -0.7178903286
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10 -0.6422463826
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11 -0.5679123370
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12 -0.5293157561
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13 -0.5293156660
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14 -0.0906670363
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15 -0.0906668304
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16 0.0389384682
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17 0.0441903292
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18 0.0441903383
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19 0.0581729096
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20 0.1253032879
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21 0.1269445710
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22 0.1344444601
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23 0.1344444653
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24 0.1470500391
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25 0.1591054064
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26 0.1591054980
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27 0.1618357786
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28 0.1624779407
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29 0.1695545779
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30 0.1695546030
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31 0.1834978577
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32 0.1924750765
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33 0.2647639164
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34 0.2647639257
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35 0.3293832918
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36 0.3373078708
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37 0.3518928897
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38 0.3518929278
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39 0.3766096947
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40 0.3878352807
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41 0.4033905356
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42 0.4251602827
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43 0.4251603602
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44 0.4254483771
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45 0.4389991004
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46 0.4674718606
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47 0.4674719161
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48 0.4902682078
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49 0.5268103841
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50 0.5363858619
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51 0.5686897512
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52 0.5686897617
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53 0.5753804884
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54 0.6072030907
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55 0.6072031015
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56 0.6442100759
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57 0.6528453312
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58 0.6590566572
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59 0.6590567102
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60 0.6824133707
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61 0.6824134233
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62 0.7059876061
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63 0.7116690078
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64 0.7163878439
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65 0.7289348029
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66 0.7781440702
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67 0.7781441253
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68 0.8520611168
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69 0.8577656254
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70 0.8853097909
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71 0.8853098768
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72 0.9033719988
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73 0.9473956540
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74 1.0422480733
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75 1.0424365318
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76 1.0424365709
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77 1.1108631230
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78 1.1108632070
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79 1.1136565112
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80 1.1136565688
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81 1.1397043253
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82 1.2108989044
|
||
|
|
83 1.2983066429
|
||
|
|
84 1.3094421249
|
||
|
|
85 1.3758188990
|
||
|
|
86 1.4152324271
|
||
|
|
87 1.4893264885
|
||
|
|
88 1.5053800191
|
||
|
|
89 1.5171816436
|
||
|
|
90 1.5171816902
|
||
|
|
91 1.5904715627
|
||
|
|
92 1.6467391522
|
||
|
|
93 1.6557193776
|
||
|
|
94 1.6557194437
|
||
|
|
95 1.7342749205
|
||
|
|
96 1.7345131615
|
||
|
|
97 1.7508570352
|
||
|
|
98 1.7678738490
|
||
|
|
99 1.7678739494
|
||
|
|
100 1.8871304128
|
||
|
|
101 1.8871305199
|
||
|
|
102 1.9212867020
|
||
|
|
103 1.9212867417
|
||
|
|
104 1.9525216023
|
||
|
|
105 2.0485976715
|
||
|
|
106 2.0554439830
|
||
|
|
107 2.0554440243
|
||
|
|
108 2.1372462420
|
||
|
|
109 2.2636615410
|
||
|
|
110 2.2905612719
|
||
|
|
111 2.2905613905
|
||
|
|
112 2.3101858851
|
||
|
|
113 2.3266602424
|
||
|
|
114 2.3525246749
|
||
|
|
115 2.3525248324
|
||
|
|
116 2.3950240114
|
||
|
|
117 2.6420188208
|
||
|
|
118 2.7439165381
|
||
|
|
119 2.7572330440
|
||
|
|
120 2.7572331057
|
||
|
|
121 2.7798655003
|
||
|
|
122 2.8410342674
|
||
|
|
123 2.8410344233
|
||
|
|
124 3.0385533833
|
||
|
|
125 3.4668562169
|
||
|
|
126 3.6866333024
|
||
|
|
127 3.6866334719
|
||
|
|
128 4.4534440988
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.315567 GB ] [ VIRT MEM : 5.788078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15.581078 s ] [ CPU TIME: 764.615061 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -153.6641098108791
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.315666 GB ] [ VIRT MEM : 5.788078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15.759924 s ] [ CPU TIME: 776.042355 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:22
|
||
|
|
|