352 lines
14 KiB
Plaintext
352 lines
14 KiB
Plaintext
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Date: 12/11/2020 17:08:28
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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 : pyrrole
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Task server running : tcp://172.28.0.57:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.039424 s ] [ CPU TIME: 0.041921 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072736 s ] [ CPU TIME: 0.043202 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.081349 s ] [ CPU TIME: 0.044008 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104200 s ] [ CPU TIME: 0.044833 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104827 s ] [ CPU TIME: 0.045277 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010799 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.159475 s ] [ CPU TIME: 0.128850 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011055 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.164686 s ] [ CPU TIME: 0.368695 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.169261 s ] [ CPU TIME: 0.630264 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.173359 s ] [ CPU TIME: 0.877693 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011265 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.177452 s ] [ CPU TIME: 1.139352 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011265 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.193196 s ] [ CPU TIME: 2.160866 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.196723 s ] [ CPU TIME: 2.386774 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.200052 s ] [ CPU TIME: 2.606725 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.202925 s ] [ CPU TIME: 2.795588 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 1.121457 0.331670
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C 6.000000 0.000000 -1.121457 0.331670
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C 6.000000 0.000000 0.712108 -0.981660
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C 6.000000 0.000000 -0.712108 -0.981660
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N 7.000000 0.000000 0.000000 1.116217
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H 1.000000 0.000000 0.000000 2.118071
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H 1.000000 0.000000 2.104265 0.766408
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H 1.000000 0.000000 -2.104265 0.766408
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H 1.000000 0.000000 1.358539 -1.840675
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H 1.000000 0.000000 -1.358539 -1.840675
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.207303 s ] [ CPU TIME: 3.087983 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.214747 s ] [ CPU TIME: 3.577697 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.216171 s ] [ CPU TIME: 3.673552 s ] <<<<< ..
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* mo_num 95
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015804 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.331044 s ] [ CPU TIME: 11.459759 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015804 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.331836 s ] [ CPU TIME: 11.514113 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015804 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.332676 s ] [ CPU TIME: 11.571487 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015804 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.351627 s ] [ CPU TIME: 12.868341 s ] <<<<< ..
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AO map initialized : 12753775
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016041 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.353917 s ] [ CPU TIME: 13.027878 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016041 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.354789 s ] [ CPU TIME: 13.088435 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 : 79.6760711669922 MB
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Number of AO integrals : 6724568
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cpu time : 248.931704000000 s
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wall time : 3.98052000999451 s ( x 62.5374833878410 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.131767 GB ] [ VIRT MEM : 5.258610 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.380688 s ] [ CPU TIME: 265.172304 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.134338 GB ] [ VIRT MEM : 5.381241 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.386100 s ] [ CPU TIME: 265.543755 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.134338 GB ] [ VIRT MEM : 5.381241 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.386620 s ] [ CPU TIME: 265.580238 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.137142 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.527423 s ] [ CPU TIME: 275.053366 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.137142 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.527790 s ] [ CPU TIME: 275.079927 s ] <<<<< ..
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* Nuclear repulsion energy 161.2755759497845
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.140907 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.558313 s ] [ CPU TIME: 277.271474 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.140911 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.560986 s ] [ CPU TIME: 277.463144 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.140923 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.562287 s ] [ CPU TIME: 277.556329 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.140923 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.563085 s ] [ CPU TIME: 277.613355 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.140923 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.563828 s ] [ CPU TIME: 277.666382 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.140923 GB ] [ VIRT MEM : 5.383663 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.564261 s ] [ CPU TIME: 277.697715 s ] <<<<< ..
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Energy of the guess = -198.487064609722
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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 -208.3090636807 -9.8219990710 0.3253833252 0.0000000000 1
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2 -208.7247396998 -0.4156760191 0.1469861150 0.0000000000 2
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3 -208.8248041370 -0.1000644372 0.0268828777 0.0000000000 3
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4 -208.8281106619 -0.0033065249 0.0122609867 0.0000000000 4
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5 -208.8285446725 -0.0004340106 0.0057116337 0.0000000000 5
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6 -208.8286051045 -0.0000604320 0.0013664679 0.0000000000 6
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7 -208.8286127236 -0.0000076191 0.0005356774 0.0000000000 7
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8 -208.8286139951 -0.0000012715 0.0003205304 0.0000000000 8
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9 -208.8286145640 -0.0000005690 0.0003781595 0.5000000000 0
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10 -208.8286146186 -0.0000000546 0.0001437380 0.2500000000 1
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11 -208.8286146541 -0.0000000355 0.0001098006 0.1250000000 0
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12 -208.8286146758 -0.0000000218 0.0000726342 0.0625000000 1
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13 -208.8286146868 -0.0000000109 0.0000441399 0.0312500000 0
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14 -208.8286146913 -0.0000000046 0.0000253413 0.0156250000 1
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15 -208.8286146930 -0.0000000017 0.0000143299 0.0078125000 0
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16 -208.8286146936 -0.0000000006 0.0000080099 0.0039062500 1
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17 -208.8286146940 -0.0000000003 0.0000005706 0.0019531250 2
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18 -208.8286146940 -0.0000000000 0.0000002523 0.0009765625 0
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.143478 GB ] [ VIRT MEM : 5.383663 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16.933974 s ] [ CPU TIME: 627.946028 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 -15.6048827167
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2 -11.2514551045
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3 -11.2514157876
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4 -11.2084707084
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5 -11.2074744093
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6 -1.2891815071
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7 -1.0375713329
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8 -0.9742487555
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9 -0.7888801340
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10 -0.7637335890
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11 -0.7323376768
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12 -0.5872422076
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13 -0.5785455952
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14 -0.5627510470
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15 -0.5424896890
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16 -0.5215240256
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17 -0.3405027303
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18 -0.2929027887
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19 0.1790317486
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20 0.1932587828
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21 0.2304529543
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22 0.2308230955
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23 0.2471412381
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24 0.2495049721
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25 0.2564955489
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26 0.3989847757
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27 0.4002232148
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28 0.4573393638
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29 0.4770705056
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30 0.5730942107
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31 0.6228030446
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32 0.6966112199
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33 0.6973163038
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34 0.7309013031
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35 0.7391421700
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36 0.7499869295
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37 0.7630732278
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38 0.7792167658
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39 0.7809902219
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40 0.8624224282
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41 0.8783968335
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42 0.8892674283
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43 0.9786230344
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44 0.9804297890
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45 1.0048283832
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46 1.0636285798
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47 1.0773378034
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48 1.0897712292
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49 1.1314976689
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50 1.1463036203
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51 1.2420810227
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52 1.2508688868
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53 1.2791346111
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54 1.2993116466
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55 1.3350299825
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56 1.3575060975
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57 1.3740722203
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58 1.4672120848
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59 1.5540114245
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60 1.5701415578
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61 1.6999712214
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62 1.7639262808
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63 1.7688108574
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64 1.7692377629
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65 1.7982561700
|
||
|
|
66 1.8627793369
|
||
|
|
67 1.9001806411
|
||
|
|
68 1.9723811631
|
||
|
|
69 1.9936530603
|
||
|
|
70 2.0116955055
|
||
|
|
71 2.0257494900
|
||
|
|
72 2.0575671511
|
||
|
|
73 2.0805935251
|
||
|
|
74 2.1041280528
|
||
|
|
75 2.1122207645
|
||
|
|
76 2.1563951730
|
||
|
|
77 2.1976395019
|
||
|
|
78 2.2268707823
|
||
|
|
79 2.3026158847
|
||
|
|
80 2.3295702675
|
||
|
|
81 2.4895306185
|
||
|
|
82 2.5080504454
|
||
|
|
83 2.5099576671
|
||
|
|
84 2.6496458295
|
||
|
|
85 2.7129610789
|
||
|
|
86 2.7347292508
|
||
|
|
87 2.7569397470
|
||
|
|
88 2.8063880661
|
||
|
|
89 2.9538833699
|
||
|
|
90 2.9822361510
|
||
|
|
91 3.0012306195
|
||
|
|
92 3.0715875108
|
||
|
|
93 3.1733295628
|
||
|
|
94 3.7138508688
|
||
|
|
95 3.7934272530
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.143791 GB ] [ VIRT MEM : 5.522385 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 16.940523 s ] [ CPU TIME: 628.149407 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -208.8286146939650
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.143860 GB ] [ VIRT MEM : 5.522385 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 17.031319 s ] [ CPU TIME: 632.370928 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:22
|
||
|
|
|