348 lines
13 KiB
Plaintext
348 lines
13 KiB
Plaintext
Date: 03/11/2020 15:16:00
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===============
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Quantum Package
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===============
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Git Commit: Fixed NaN bug in DIIS
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Git Date : Wed Sep 2 18:48:45 2020 +0200
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Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
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EZFIO Dir : benzene
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Task server running : tcp://172.28.1.77:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001374 s ] [ CPU TIME: 0.059267 s ] <<<<< ..
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* mo_num 114
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Read mo_coef
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.087250 s ] [ CPU TIME: 1.548325 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020390 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.097118 s ] [ CPU TIME: 2.220840 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020439 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.101992 s ] [ CPU TIME: 2.513143 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.106467 s ] [ CPU TIME: 2.786671 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020489 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.109989 s ] [ CPU TIME: 3.016580 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020691 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.115048 s ] [ CPU TIME: 3.361732 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020691 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.124159 s ] [ CPU TIME: 3.999490 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.126967 s ] [ CPU TIME: 4.196035 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020737 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129941 s ] [ CPU TIME: 4.404604 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020737 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.132624 s ] [ CPU TIME: 4.590502 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 1.392503 0.000000
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C 6.000000 -1.205943 0.696252 0.000000
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C 6.000000 -1.205943 -0.696252 0.000000
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C 6.000000 0.000000 -1.392503 0.000000
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C 6.000000 1.205943 -0.696252 0.000000
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C 6.000000 1.205943 0.696252 0.000000
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H 1.000000 -2.141717 1.236521 0.000000
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H 1.000000 -2.141717 -1.236521 0.000000
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H 1.000000 0.000000 -2.473042 0.000000
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H 1.000000 2.141717 -1.236521 0.000000
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H 1.000000 2.141717 1.236521 0.000000
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H 1.000000 0.000000 2.473042 0.000000
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================ ============ ============ ============ ============
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* mo_label Canonical
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.195237 s ] [ CPU TIME: 8.966821 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.219412 s ] [ CPU TIME: 10.680173 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.230385 s ] [ CPU TIME: 11.458083 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023853 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.241385 s ] [ CPU TIME: 12.241341 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.253388 s ] [ CPU TIME: 13.091842 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.253703 s ] [ CPU TIME: 13.115733 s ] <<<<< ..
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* Nuclear repulsion energy 203.8798189745396
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.299391 s ] [ CPU TIME: 16.351258 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024921 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.306373 s ] [ CPU TIME: 16.846687 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025280 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.364390 s ] [ CPU TIME: 20.956931 s ] <<<<< ..
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AO map initialized : 26357430
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025723 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.376385 s ] [ CPU TIME: 21.807855 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025723 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.386373 s ] [ CPU TIME: 22.515952 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 : 160.661808013916 MB
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Number of AO integrals : 13722502
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cpu time : 527.471407000000 s
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wall time : 8.41025805473328 s ( x 62.7176245446048 )
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.213047 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.892141 s ] [ CPU TIME: 556.633565 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.895957 s ] [ CPU TIME: 556.892928 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.896748 s ] [ CPU TIME: 556.948847 s ] <<<<< ..
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.897500 s ] [ CPU TIME: 557.001798 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.216827 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.902518 s ] [ CPU TIME: 557.349179 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.904124 s ] [ CPU TIME: 557.462608 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.904895 s ] [ CPU TIME: 557.517119 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.905682 s ] [ CPU TIME: 557.572377 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.532715 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.906131 s ] [ CPU TIME: 557.604113 s ] <<<<< ..
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Energy of the guess = -230.722244986006
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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 -230.7222449860 -0.0000000000 0.0000011344 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.218319 GB ] [ VIRT MEM : 5.532715 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.993407 s ] [ CPU TIME: 563.788003 s ] <<<<< ..
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.219925 GB ] [ VIRT MEM : 5.532898 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.169235 s ] [ CPU TIME: 575.456451 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 -11.2379098983
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2 -11.2373497027
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3 -11.2373496811
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4 -11.2361424289
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5 -11.2361424073
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6 -11.2355548407
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7 -1.1494996859
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8 -1.0137847021
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9 -1.0137846148
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10 -0.8223064372
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11 -0.8223064157
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12 -0.7069566985
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13 -0.6416989180
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14 -0.6158085349
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15 -0.5852684847
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16 -0.5852683926
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17 -0.4997750520
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18 -0.4911424881
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19 -0.4911424429
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20 -0.3338439301
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21 -0.3338436038
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22 0.1379132400
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23 0.1379134541
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24 0.1829848446
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25 0.2202640433
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26 0.2202640855
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27 0.2561040769
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28 0.2561040857
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29 0.2732602420
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30 0.3519954709
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31 0.4383078868
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32 0.4383079154
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33 0.4707683530
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34 0.4707683572
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35 0.5847657643
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36 0.5901850089
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37 0.6762553886
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38 0.6801811354
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39 0.7128895081
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40 0.7315803194
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41 0.7315803302
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42 0.7415985442
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43 0.7415985511
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44 0.7448380974
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45 0.7452000771
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46 0.7452001611
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47 0.8231943527
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48 0.8231943824
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49 0.8536231547
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50 0.8536231974
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51 0.8902954412
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52 0.8902954960
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53 0.9110483652
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54 0.9901291185
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55 0.9984369850
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56 1.0484687533
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57 1.1071751729
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58 1.1071752011
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59 1.1279939501
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60 1.1528401060
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61 1.2043615894
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62 1.2043616778
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63 1.2460389758
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64 1.2460390604
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65 1.2470982821
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66 1.2470983482
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67 1.3156355765
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68 1.3210417124
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69 1.3210417344
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70 1.4722192930
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71 1.5170676673
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72 1.5170676735
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73 1.7199385742
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74 1.7450739662
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75 1.7450739800
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76 1.7690395422
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77 1.8154838075
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78 1.8732575832
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79 1.8732576267
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80 1.9015753397
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81 1.9015754058
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82 1.9016451293
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83 1.9542326587
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84 1.9542327214
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85 1.9655627282
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86 1.9655627524
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87 1.9656459606
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88 2.0940985744
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89 2.0940986347
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90 2.1291123953
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91 2.1504136525
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92 2.1504136700
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93 2.1691224572
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94 2.1716119726
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95 2.1716119793
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96 2.2706942171
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97 2.2706943096
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98 2.2889851261
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99 2.2889852007
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100 2.3355834044
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101 2.5032347418
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102 2.5688361864
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103 2.7159959115
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104 2.7699366956
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105 2.7699367310
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106 2.7993652573
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107 2.7993653152
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108 2.9761622456
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109 2.9761622476
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110 3.0083510488
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111 3.1448316569
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112 3.2885499208
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113 3.2885499532
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114 4.0471872280
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======== ================
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.. >>>>> [ RES MEM : 0.221790 GB ] [ VIRT MEM : 5.671619 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.177173 s ] [ CPU TIME: 576.015551 s ] <<<<< ..
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* SCF energy -230.7222449860287
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.. >>>>> [ RES MEM : 0.222015 GB ] [ VIRT MEM : 5.671764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.784105 s ] [ CPU TIME: 592.426068 s ] <<<<< ..
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Wall time: 0:00:13
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