529 lines
18 KiB
Plaintext
529 lines
18 KiB
Plaintext
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Date: 05/03/2021 10:33:28
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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_CASPT2
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Task server running : tcp://172.28.1.62:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001440 s ] [ CPU TIME: 0.060610 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.018953 s ] [ CPU TIME: 0.061553 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: 0.033674 s ] [ CPU TIME: 0.062338 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051289 s ] [ CPU TIME: 0.063231 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051781 s ] [ CPU TIME: 0.063574 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.065375 s ] [ CPU TIME: 0.135583 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072763 s ] [ CPU TIME: 0.459541 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080626 s ] [ CPU TIME: 0.833016 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019630 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084586 s ] [ CPU TIME: 1.044534 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089065 s ] [ CPU TIME: 1.319142 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103376 s ] [ CPU TIME: 2.233740 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.106270 s ] [ CPU TIME: 2.419260 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.108994 s ] [ CPU TIME: 2.593534 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.111285 s ] [ CPU TIME: 2.739852 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 1.024832 0.000000 0.000000
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C 6.000000 0.000000 -1.024832 0.000000
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C 6.000000 -1.024832 0.000000 0.000000
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C 6.000000 0.000000 1.024832 0.000000
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H 1.000000 2.100528 0.000000 0.000000
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H 1.000000 0.000000 -2.100528 0.000000
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H 1.000000 -2.100528 0.000000 0.000000
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H 1.000000 0.000000 2.100528 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.123744 s ] [ CPU TIME: 3.568181 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021435 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.145786 s ] [ CPU TIME: 5.034849 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023190 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.148059 s ] [ CPU TIME: 5.186023 s ] <<<<< ..
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* mo_num 276
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.037857 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.289729 s ] [ CPU TIME: 14.614464 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.037857 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.290347 s ] [ CPU TIME: 14.656438 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.037857 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.290935 s ] [ CPU TIME: 14.696015 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038101 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.302394 s ] [ CPU TIME: 15.462180 s ] <<<<< ..
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AO map initialized : 1318950480
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.052010 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.327140 s ] [ CPU TIME: 17.140076 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.052010 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.327911 s ] [ CPU TIME: 17.192517 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 : 7398.28274536133 MB
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Number of AO integrals : 625408134
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cpu time : 7806.56806600000 s
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wall time : 124.795583963394 s ( x 62.5548422313555 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 6.521214 GB ] [ VIRT MEM : 12.965698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.586170 s ] [ CPU TIME: 8000.251960 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 6.527443 GB ] [ VIRT MEM : 12.982689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.602042 s ] [ CPU TIME: 8001.389936 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.527443 GB ] [ VIRT MEM : 12.982689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.602418 s ] [ CPU TIME: 8001.417771 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 6.533405 GB ] [ VIRT MEM : 12.984592 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.263620 s ] [ CPU TIME: 8033.130443 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.533405 GB ] [ VIRT MEM : 12.984592 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.263914 s ] [ CPU TIME: 8033.151882 s ] <<<<< ..
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* Nuclear repulsion energy 98.86834616073720
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 6.537544 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 130.831375 s ] [ CPU TIME: 8217.213865 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 6.538815 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 130.841068 s ] [ CPU TIME: 8217.877648 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 6.540047 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 130.848302 s ] [ CPU TIME: 8218.353803 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 6.540047 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 130.848851 s ] [ CPU TIME: 8218.390482 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 6.540047 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 130.849378 s ] [ CPU TIME: 8218.425677 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.540092 GB ] [ VIRT MEM : 13.011948 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 130.849668 s ] [ CPU TIME: 8218.444900 s ] <<<<< ..
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Energy of the guess = -139.942130211684
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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 -152.8901135691 -12.9479833574 0.4420340024 0.0000000000 1
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2 -153.4682315599 -0.5781179909 0.1513879961 0.0000000000 2
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3 -153.6343431771 -0.1661116172 0.0185555700 0.0000000000 3
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4 -153.6380340141 -0.0036908370 0.0052864126 0.0000000000 4
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5 -153.6381903017 -0.0001562876 0.0014930237 0.0000000000 5
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6 -153.6382021764 -0.0000118746 0.0006019729 0.0000000000 6
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7 -153.6382035635 -0.0000013871 0.0001803845 0.0000000000 7
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8 -153.6382039235 -0.0000003600 0.0001181391 0.0000000000 8
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9 -153.6382040223 -0.0000000988 0.0001183672 0.5000000000 0
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10 -153.6382040351 -0.0000000128 0.0000370198 0.2500000000 1
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11 -153.6382040411 -0.0000000060 0.0000255621 0.1250000000 0
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12 -153.6382040439 -0.0000000028 0.0000168811 0.0625000000 1
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13 -153.6382040450 -0.0000000011 0.0000096911 0.0312500000 0
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14 -153.6382040454 -0.0000000004 0.0000049769 0.0156250000 1
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15 -153.6382040455 -0.0000000001 0.0000024074 0.0078125000 0
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16 -153.6382040455 -0.0000000000 0.0000011337 0.0039062500 1
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 6.559586 GB ] [ VIRT MEM : 13.015858 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 188.338247 s ] [ CPU TIME: 11953.657037 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 -11.3237813785
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2 -11.3237398695
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3 -11.1946375977
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4 -11.1945996127
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5 -1.1721176220
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6 -0.9025918214
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7 -0.8554041091
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8 -0.7523228359
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9 -0.6661971123
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10 -0.5530362000
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11 -0.5419491053
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12 -0.4991774110
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13 -0.4764149613
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14 -0.2238037466
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15 0.0203130030
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16 0.0297007652
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17 0.0325449638
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18 0.0391369525
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19 0.0487019955
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20 0.0966753676
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21 0.1005210111
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22 0.1094957457
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23 0.1099038618
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24 0.1158445118
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25 0.1218674852
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26 0.1227963971
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27 0.1293870819
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28 0.1294707285
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29 0.1344968421
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30 0.1434096976
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31 0.1460575083
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32 0.1642171423
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33 0.2100605747
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34 0.2183756403
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35 0.2366666823
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36 0.2574152307
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37 0.2638068872
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38 0.2740992375
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39 0.2770555660
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40 0.2810440020
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41 0.2980124770
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42 0.3100770151
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43 0.3220343795
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44 0.3240688631
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45 0.3399393162
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46 0.3455315015
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47 0.3487627747
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48 0.3538062388
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49 0.3719445919
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50 0.3928398901
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51 0.3969605899
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52 0.4017021059
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53 0.4156095021
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54 0.4191616670
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55 0.4211051780
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56 0.4494229740
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57 0.4730562230
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58 0.4732638957
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59 0.4772187448
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60 0.4821118098
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61 0.4842959151
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62 0.4964737384
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63 0.5015486910
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64 0.5123432338
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65 0.5143185365
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66 0.5233340369
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67 0.5413233320
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68 0.5515720741
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69 0.5655374278
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70 0.5727455805
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71 0.5835589866
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72 0.5975896046
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73 0.6034028458
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74 0.6543176454
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75 0.6826009953
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76 0.6913327715
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77 0.6973603813
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78 0.7214266127
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79 0.7259909025
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80 0.7309089764
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81 0.7623239628
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82 0.7627124477
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83 0.7753859392
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84 0.8092243377
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85 0.8619195274
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86 0.8695966188
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87 0.8862565253
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88 0.8982737055
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89 0.9124584711
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90 0.9174134915
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91 0.9386481727
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92 0.9394836742
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93 0.9508163185
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94 0.9519108829
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95 0.9529262866
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96 0.9570244974
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97 0.9981349907
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98 1.0094337024
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99 1.0234740210
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100 1.0370543319
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101 1.0389697369
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102 1.0469224870
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103 1.0585126815
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104 1.0740691461
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105 1.1105140800
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106 1.1111891241
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107 1.1139972086
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108 1.1198564030
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109 1.1352143508
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110 1.1461505406
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111 1.1681868945
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112 1.1863589862
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113 1.1954136525
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114 1.1992365042
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115 1.2140811087
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116 1.2551699368
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117 1.2568485756
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118 1.2581249935
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119 1.2582235110
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120 1.2807892838
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121 1.2995686286
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122 1.3194545934
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123 1.3495800302
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124 1.3803850367
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125 1.4112695172
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126 1.4260309050
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127 1.4366167625
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128 1.4439243799
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129 1.4584493753
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130 1.5116078299
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131 1.5209706458
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132 1.5241063096
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133 1.5357731182
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134 1.5889068967
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135 1.6150939306
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136 1.6426658274
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137 1.6702855911
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138 1.7045113089
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139 1.7122629445
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140 1.7276614857
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141 1.7286507639
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142 1.7892443129
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143 1.8023061657
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144 1.8188059016
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145 1.8355606014
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146 1.8427105036
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147 1.8480227004
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148 1.8557204333
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149 1.9042263782
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150 1.9447160287
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151 1.9500422648
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152 1.9543570606
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153 1.9851591557
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154 1.9978983554
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155 2.0000799400
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156 2.0396842439
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157 2.0727499722
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158 2.0813041541
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159 2.0857837826
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160 2.1009222371
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161 2.1896315589
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162 2.2036955759
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163 2.2164025803
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164 2.2662188253
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165 2.2697290376
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166 2.3497389568
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167 2.3746130122
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168 2.3917895634
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169 2.4004986516
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170 2.4118528117
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171 2.5892798369
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172 2.6187583454
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173 2.6191973331
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174 2.7678828444
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175 2.8605554680
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176 2.8677810615
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177 2.9046858132
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178 2.9722656996
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179 3.0999828972
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180 3.1352565966
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181 3.1383447814
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182 3.1821298020
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183 3.1994918977
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184 3.2146826945
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185 3.2433577879
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186 3.2437984042
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187 3.2453260661
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188 3.2958901428
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189 3.3686987626
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190 3.3906695500
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191 3.3980197513
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192 3.4507520279
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193 3.4853414208
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194 3.5224060278
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195 3.5320798493
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196 3.5516429789
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197 3.5633900308
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198 3.5695841771
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199 3.5918579334
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200 3.5933920241
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201 3.6245632034
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202 3.6363040003
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203 3.7015433345
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204 3.7268592686
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205 3.7648540118
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206 3.7966867352
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207 3.8095705202
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208 3.8197494985
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209 3.8548096297
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210 3.9171586482
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211 3.9199069040
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212 3.9277223420
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213 3.9295550124
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214 3.9475492414
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215 3.9493189934
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216 3.9520345621
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217 3.9984976323
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218 4.0388992192
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219 4.0500139400
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220 4.1038471879
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221 4.1246922200
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222 4.1609342088
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223 4.1816802632
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224 4.2055898035
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225 4.2283208032
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226 4.2358784513
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227 4.2558720129
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228 4.2908952604
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229 4.3063327539
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230 4.3627577622
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231 4.3751805134
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232 4.4597330692
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233 4.5328710267
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234 4.5566948334
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235 4.5590181036
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236 4.6049855040
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237 4.6054538323
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238 4.6509408849
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239 4.6685093478
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240 4.7360217339
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241 4.7618069175
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242 4.7900165434
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243 4.8319186881
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244 4.9237380898
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245 4.9726286710
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246 4.9976975792
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247 5.0377997880
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248 5.0502071249
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249 5.0751364474
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250 5.0917532627
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251 5.1181232670
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252 5.1430911964
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253 5.3729091435
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254 5.3992187647
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255 5.4411232614
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256 5.4619692017
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257 5.5501883133
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258 5.6551397048
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259 5.6806382166
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260 5.7710286998
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261 5.8736931664
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262 5.9045431338
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263 5.9066771906
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264 5.9956386152
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265 6.1950158943
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266 6.2577266002
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267 6.2704673993
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268 6.4367231626
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269 6.8627360468
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270 6.9174406224
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271 7.1215223301
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272 7.6748490750
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273 14.8095440578
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274 15.5969153040
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275 16.9700998096
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276 17.0640196695
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.560852 GB ] [ VIRT MEM : 13.019768 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 188.369257 s ] [ CPU TIME: 11955.853642 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -153.6382040455159
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.560852 GB ] [ VIRT MEM : 13.019768 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 189.018698 s ] [ CPU TIME: 11983.975159 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:03:12
|
||
|
|
|