351 lines
14 KiB
Plaintext
351 lines
14 KiB
Plaintext
Date: 15/11/2020 18:41:35
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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 : thiophene
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Task server running : tcp://172.28.1.51:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014172 s ] [ CPU TIME: 0.038344 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.050886 s ] [ CPU TIME: 0.039465 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084470 s ] [ CPU TIME: 0.040322 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.105020 s ] [ CPU TIME: 0.041185 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.105640 s ] [ CPU TIME: 0.041621 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010792 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.178731 s ] [ CPU TIME: 0.399927 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.203202 s ] [ CPU TIME: 1.628730 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.219736 s ] [ CPU TIME: 2.643015 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011120 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.223158 s ] [ CPU TIME: 2.861631 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.255710 s ] [ CPU TIME: 5.094206 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.270537 s ] [ CPU TIME: 6.114573 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011330 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.273778 s ] [ CPU TIME: 6.330687 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011341 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.277279 s ] [ CPU TIME: 6.572060 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.290558 s ] [ CPU TIME: 7.485007 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 1.234796 -0.052169
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C 6.000000 0.000000 -1.234796 -0.052169
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C 6.000000 0.000000 0.711065 -1.313935
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C 6.000000 0.000000 -0.711065 -1.313935
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S 16.000000 0.000000 0.000000 1.149641
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H 1.000000 0.000000 2.270319 0.235893
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H 1.000000 0.000000 -2.270319 0.235893
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H 1.000000 0.000000 1.316382 -2.205444
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H 1.000000 0.000000 -1.316382 -2.205444
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.296693 s ] [ CPU TIME: 7.907108 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.305884 s ] [ CPU TIME: 8.530852 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.307337 s ] [ CPU TIME: 8.630855 s ] <<<<< ..
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* mo_num 94
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.392572 s ] [ CPU TIME: 14.491047 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.393403 s ] [ CPU TIME: 14.548106 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.394222 s ] [ CPU TIME: 14.604299 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.475024 s ] [ CPU TIME: 20.165760 s ] <<<<< ..
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AO map initialized : 12253725
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016193 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.485501 s ] [ CPU TIME: 20.886692 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016193 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.486489 s ] [ CPU TIME: 20.954730 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 : 75.5437183380127 MB
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Number of AO integrals : 6433296
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cpu time : 419.047915000000 s
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wall time : 6.40904402732849 s ( x 65.3838408993850 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.130688 GB ] [ VIRT MEM : 5.257473 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.924841 s ] [ CPU TIME: 442.071586 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.133614 GB ] [ VIRT MEM : 5.380104 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.929629 s ] [ CPU TIME: 442.399322 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.133614 GB ] [ VIRT MEM : 5.380104 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.935510 s ] [ CPU TIME: 442.816430 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.136021 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.188592 s ] [ CPU TIME: 460.069096 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.136021 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.188954 s ] [ CPU TIME: 460.095331 s ] <<<<< ..
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* Nuclear repulsion energy 202.7006509431250
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.140087 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.218034 s ] [ CPU TIME: 462.183333 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.140102 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.220633 s ] [ CPU TIME: 462.369862 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.221938 s ] [ CPU TIME: 462.463326 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.222738 s ] [ CPU TIME: 462.520557 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.223498 s ] [ CPU TIME: 462.574765 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.382492 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.223938 s ] [ CPU TIME: 462.606278 s ] <<<<< ..
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Energy of the guess = -539.299769551089
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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 -541.8002147583 -2.5004452072 1.4385136058 0.0000000000 1
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2 -548.3505294965 -6.5503147382 1.3945827209 0.0000000000 2
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3 -551.2601944985 -2.9096650019 0.0992683815 0.0000000000 3
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4 -551.3140114140 -0.0538169155 0.0472002702 0.0000000000 4
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5 -551.3202119363 -0.0062005223 0.0087952675 0.0000000000 5
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6 -551.3209299674 -0.0007180311 0.0040209382 0.0000000000 6
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7 -551.3209920581 -0.0000620907 0.0013214335 0.0000000000 7
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8 -551.3209979075 -0.0000058494 0.0011636560 0.0000000000 8
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9 -551.3209997886 -0.0000018811 0.0009383178 0.0000000000 9
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10 -551.3210022075 -0.0000024190 0.0009646808 0.5000000000 0
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11 -551.3210023576 -0.0000001500 0.0001841874 0.2500000000 1
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12 -551.3210024142 -0.0000000567 0.0001014356 0.1250000000 0
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13 -551.3210024356 -0.0000000214 0.0000557869 0.0625000000 1
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14 -551.3210024428 -0.0000000072 0.0000283455 0.0312500000 0
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15 -551.3210024450 -0.0000000022 0.0000144847 0.0156250000 1
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16 -551.3210024443 0.0000000007 0.0000180086 0.0312500000 0
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17 -551.3210024454 -0.0000000011 0.0000107515 0.0156250000 1
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18 -551.3210024457 -0.0000000003 0.0000047441 0.0078125000 0
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19 -551.3210024458 -0.0000000001 0.0000029748 0.0039062500 1
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.143063 GB ] [ VIRT MEM : 5.382492 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.437906 s ] [ CPU TIME: 812.002324 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 -91.9782065150
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2 -11.2640165789
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3 -11.2639878463
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4 -11.2410954886
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5 -11.2401000452
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6 -8.9821067994
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7 -6.6636833324
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8 -6.6626746395
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9 -6.6608333835
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10 -1.1708871750
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11 -0.9848020080
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12 -0.9835374123
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13 -0.7668652924
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14 -0.7493892483
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15 -0.6962104690
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16 -0.5742978672
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17 -0.5490892588
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18 -0.5247509112
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19 -0.5201045357
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20 -0.4721134993
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21 -0.3439039985
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22 -0.3252055476
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23 0.1259648556
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24 0.1931666665
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25 0.1948040163
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26 0.2213830244
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27 0.2324284441
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28 0.2343069355
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29 0.2641460623
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30 0.2862508093
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31 0.4092137588
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32 0.4419839162
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33 0.5437942565
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34 0.5915997644
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35 0.6042910199
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36 0.6472284703
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37 0.6740444169
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38 0.6910960425
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39 0.6963733210
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40 0.6995724319
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41 0.7227097226
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42 0.7244083486
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43 0.7398403756
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44 0.8029713324
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45 0.8058766327
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46 0.8179130713
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47 0.8429509390
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48 0.8672046355
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49 0.8771538311
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50 0.9245924626
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51 0.9372635998
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52 0.9800801016
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53 0.9885828017
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54 1.0814210713
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55 1.1093865961
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56 1.1427189160
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57 1.1679083839
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58 1.2176532600
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59 1.2266662916
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60 1.2506239299
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61 1.2844665033
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62 1.3162933110
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63 1.3554410464
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64 1.4142137657
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65 1.5264998202
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66 1.5357303210
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67 1.5921858485
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68 1.6386697866
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69 1.7476807417
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70 1.7568674713
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71 1.8270023675
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72 1.8461572540
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73 1.8757948263
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74 1.9279800794
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75 1.9434082767
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76 1.9665750503
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77 2.0193280149
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78 2.0283229246
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79 2.0950780779
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80 2.1038939475
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81 2.2248762711
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82 2.2301601863
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83 2.2397502128
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84 2.2747747031
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85 2.3467869941
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86 2.4356954128
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87 2.4652053910
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88 2.7105093276
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89 2.7114147966
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90 2.7618520189
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91 2.8798558364
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92 2.9674354784
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93 3.0756482045
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94 3.5947922657
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======== ================
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.. >>>>> [ RES MEM : 0.143326 GB ] [ VIRT MEM : 5.521214 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.444295 s ] [ CPU TIME: 812.445144 s ] <<<<< ..
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* SCF energy -551.3210024458040
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.. >>>>> [ RES MEM : 0.143375 GB ] [ VIRT MEM : 5.521214 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.585520 s ] [ CPU TIME: 821.627689 s ] <<<<< ..
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Wall time: 0:00:20
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