382 lines
14 KiB
Plaintext
382 lines
14 KiB
Plaintext
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_D2h_CASPT2
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Task server running : tcp://172.28.1.37:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001136 s ] [ CPU TIME: 0.057088 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010785 s ] [ CPU TIME: 0.058039 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029028 s ] [ CPU TIME: 0.058917 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.035324 s ] [ CPU TIME: 0.059690 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.035790 s ] [ CPU TIME: 0.060029 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.049628 s ] [ CPU TIME: 0.128769 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: 0.057183 s ] [ CPU TIME: 0.531939 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019577 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.061372 s ] [ CPU TIME: 0.747501 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019585 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.075383 s ] [ CPU TIME: 1.600524 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082135 s ] [ CPU TIME: 2.006277 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096998 s ] [ CPU TIME: 2.896589 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.099308 s ] [ CPU TIME: 3.035547 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.101992 s ] [ CPU TIME: 3.197048 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104455 s ] [ CPU TIME: 3.344873 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 -0.676938 -0.782757
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C 6.000000 0.000000 -0.676938 0.782757
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C 6.000000 0.000000 0.676938 0.782757
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C 6.000000 0.000000 0.676938 -0.782757
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H 1.000000 0.000000 -1.437981 -1.544163
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H 1.000000 0.000000 -1.437981 1.544163
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H 1.000000 0.000000 1.437981 1.544163
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H 1.000000 0.000000 1.437981 -1.544163
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.113918 s ] [ CPU TIME: 3.922774 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020027 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.123314 s ] [ CPU TIME: 4.498753 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020271 GB ] [ VIRT MEM : 4.921974 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.124765 s ] [ CPU TIME: 4.588066 s ] <<<<< ..
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* mo_num 128
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026039 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.343490 s ] [ CPU TIME: 18.269620 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026039 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.344075 s ] [ CPU TIME: 18.290856 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026039 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.344628 s ] [ CPU TIME: 18.310676 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026039 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.353092 s ] [ CPU TIME: 18.606657 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 : 0.026905 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.355346 s ] [ CPU TIME: 18.716404 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026905 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.356054 s ] [ CPU TIME: 18.765017 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 : 252.368665695190 MB
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Number of AO integrals : 22021303
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cpu time : 355.705213000000 s
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wall time : 6.35474896430969 s ( x 55.9747072618847 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.301544 GB ] [ VIRT MEM : 5.522964 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.838711 s ] [ CPU TIME: 383.484885 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.305412 GB ] [ VIRT MEM : 5.650513 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.845605 s ] [ CPU TIME: 383.969740 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.305412 GB ] [ VIRT MEM : 5.650513 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.845990 s ] [ CPU TIME: 383.998186 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.311459 GB ] [ VIRT MEM : 5.650696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.821352 s ] [ CPU TIME: 417.931609 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.311459 GB ] [ VIRT MEM : 5.650696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.821662 s ] [ CPU TIME: 417.954316 s ] <<<<< ..
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* Nuclear repulsion energy 98.52346980695194
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.316872 GB ] [ VIRT MEM : 5.650696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.905379 s ] [ CPU TIME: 423.965985 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.316917 GB ] [ VIRT MEM : 5.650696 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.908875 s ] [ CPU TIME: 424.217171 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.316956 GB ] [ VIRT MEM : 5.652653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.911034 s ] [ CPU TIME: 424.372049 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.316956 GB ] [ VIRT MEM : 5.652653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.911676 s ] [ CPU TIME: 424.417984 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.316956 GB ] [ VIRT MEM : 5.652653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.912340 s ] [ CPU TIME: 424.465744 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.316956 GB ] [ VIRT MEM : 5.656796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.912711 s ] [ CPU TIME: 424.492071 s ] <<<<< ..
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Energy of the guess = -141.093553483420
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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 -151.6149330146 -10.5213795312 0.7881199321 0.0000000000 1
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2 -153.3910715304 -1.7761385158 0.2315911158 0.0000000000 2
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3 -153.6501661062 -0.2590945758 0.0418231291 0.0000000000 3
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4 -153.6596514950 -0.0094853888 0.0074414461 0.0000000000 4
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5 -153.6599801914 -0.0003286964 0.0012456066 0.0000000000 5
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6 -153.6599981651 -0.0000179738 0.0006946473 0.0000000000 6
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7 -153.6599995938 -0.0000014287 0.0005565391 0.0000000000 7
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8 -153.6599999508 -0.0000003570 0.0005027201 0.0000000000 8
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9 -153.6600007812 -0.0000008304 0.0005866631 0.5000000000 0
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10 -153.6600009713 -0.0000001900 0.0001941906 0.2500000000 1
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11 -153.6600010573 -0.0000000861 0.0001185307 0.1250000000 0
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12 -153.6600010921 -0.0000000348 0.0000641783 0.0625000000 1
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13 -153.6600011030 -0.0000000109 0.0000312236 0.0312500000 0
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14 -153.6600011057 -0.0000000027 0.0000143210 0.0156250000 1
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15 -153.6600011063 -0.0000000006 0.0000063879 0.0078125000 0
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16 -153.6600011064 -0.0000000001 0.0000028224 0.0039062500 1
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17 -153.6600011065 -0.0000000000 0.0000000507 0.0019531250 2
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.321529 GB ] [ VIRT MEM : 5.657024 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16.245803 s ] [ CPU TIME: 802.018654 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 -11.2537775819
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2 -11.2533136522
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3 -11.2522728513
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4 -11.2518005847
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5 -1.1589517431
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6 -0.9122481864
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7 -0.8315611397
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8 -0.7057639195
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9 -0.6981657125
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10 -0.5537613400
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11 -0.5381071819
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12 -0.4728914514
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13 -0.4634381297
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14 -0.2731913208
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15 0.0379431645
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16 0.0427948680
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17 0.0443513388
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18 0.0577689074
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19 0.0617381371
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20 0.1199548501
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21 0.1238356100
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22 0.1298784332
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23 0.1347408797
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24 0.1442600965
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25 0.1465453457
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26 0.1519178147
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27 0.1600941822
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28 0.1671742556
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29 0.1695431919
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30 0.1722526173
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31 0.1784686157
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32 0.1918739558
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33 0.2500614589
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34 0.2653691868
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35 0.2729209450
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36 0.2967954306
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37 0.3220135496
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38 0.3337464536
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39 0.3584315371
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40 0.3672705813
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41 0.3893902558
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42 0.4135842532
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43 0.4233579073
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44 0.4301620810
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45 0.4309626844
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46 0.4529839483
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47 0.4623795889
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48 0.4750943526
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49 0.4892324575
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50 0.5213987812
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51 0.5294109118
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52 0.5318063467
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53 0.5764793666
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54 0.5776867552
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55 0.6074474650
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56 0.6155083562
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57 0.6331183147
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58 0.6372138045
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59 0.6387880025
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60 0.6453103551
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61 0.6925971110
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62 0.6972779325
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63 0.7013486095
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64 0.7066527886
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65 0.7291418889
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66 0.7654734639
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67 0.7728927869
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68 0.8366320534
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69 0.8377907204
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70 0.8466491778
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71 0.8495310231
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72 0.8787885395
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73 0.9092705717
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74 0.9708639570
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75 1.0013453828
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76 1.0515098954
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77 1.0651652405
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78 1.0743504859
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79 1.1113914549
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80 1.1474930485
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81 1.1617529090
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82 1.1880494972
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83 1.2858881187
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84 1.2965720075
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85 1.3621782689
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86 1.3838102063
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87 1.4441980158
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88 1.4948228697
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89 1.5105938331
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90 1.5168754811
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91 1.5877445902
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92 1.6081720297
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93 1.6255822406
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94 1.6601038006
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95 1.6788038239
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96 1.7166904559
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97 1.7414650729
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98 1.7666273888
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99 1.7922425475
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100 1.8343805172
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101 1.8462951211
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102 1.8602687025
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103 1.9191312869
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104 1.9294280393
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105 1.9647312721
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106 2.0410418682
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107 2.1167588252
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108 2.1349914311
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109 2.1862805125
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110 2.2058082408
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111 2.2447638631
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112 2.2623728082
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113 2.2768853324
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114 2.3440236494
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115 2.3778902255
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116 2.4767818450
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117 2.6321325630
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118 2.7068783403
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119 2.7264957799
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120 2.7366143451
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121 2.7500988718
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122 2.7681696221
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123 2.8894609409
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124 3.0136793326
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125 3.4512695610
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126 3.5853210619
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127 3.6441393962
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128 4.4449602589
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======== ================
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.. >>>>> [ RES MEM : 0.321896 GB ] [ VIRT MEM : 5.795746 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16.252390 s ] [ CPU TIME: 802.473272 s ] <<<<< ..
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* SCF energy -153.6600011064742
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.. >>>>> [ RES MEM : 0.321995 GB ] [ VIRT MEM : 5.795746 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.236838 s ] [ CPU TIME: 827.435701 s ] <<<<< ..
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Wall time: 0:00:24
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