369 lines
16 KiB
Plaintext
369 lines
16 KiB
Plaintext
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Date: 17/03/2021 09:01:10
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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
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Task server running : tcp://172.28.1.53:41279
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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: 0.001796 s ] [ CPU TIME: 0.057480 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: 0.016145 s ] [ CPU TIME: 0.058291 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: 0.017738 s ] [ CPU TIME: 0.058894 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: 0.024801 s ] [ CPU TIME: 0.059849 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: 0.025258 s ] [ CPU TIME: 0.060172 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.064316 s ] [ CPU TIME: 0.131916 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.070152 s ] [ CPU TIME: 0.459083 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019505 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.073493 s ] [ CPU TIME: 0.657660 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.076396 s ] [ CPU TIME: 0.838867 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080161 s ] [ CPU TIME: 1.079513 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.083338 s ] [ CPU TIME: 1.286111 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.085752 s ] [ CPU TIME: 1.444885 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.088430 s ] [ CPU TIME: 1.620774 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091035 s ] [ CPU TIME: 1.791400 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 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 0.000000 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.093894 s ] [ CPU TIME: 1.979089 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.098669 s ] [ CPU TIME: 2.285373 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.099788 s ] [ CPU TIME: 2.358831 s ] <<<<< ..
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* mo_num 80
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022793 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.152456 s ] [ CPU TIME: 5.920890 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022793 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.153063 s ] [ CPU TIME: 5.964316 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022793 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.153662 s ] [ CPU TIME: 6.005851 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022793 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.174319 s ] [ CPU TIME: 7.427969 s ] <<<<< ..
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AO map initialized : 6374235
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023125 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.175519 s ] [ CPU TIME: 7.511180 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023125 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.176203 s ] [ CPU TIME: 7.559461 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 : 36.3832054138184 MB
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Number of AO integrals : 3212443
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cpu time : 95.4028370000000 s
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wall time : 1.64898395538330 s ( x 57.8555277560745 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.094082 GB ] [ VIRT MEM : 5.276024 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.849681 s ] [ CPU TIME: 104.568406 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097153 GB ] [ VIRT MEM : 5.378876 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.854408 s ] [ CPU TIME: 104.878101 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097153 GB ] [ VIRT MEM : 5.378876 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.854812 s ] [ CPU TIME: 104.905946 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.099232 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.142674 s ] [ CPU TIME: 123.798036 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.099232 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.142954 s ] [ CPU TIME: 123.818655 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105881 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.162385 s ] [ CPU TIME: 125.194271 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.164328 s ] [ CPU TIME: 125.331658 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.165525 s ] [ CPU TIME: 125.415905 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.166161 s ] [ CPU TIME: 125.461861 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.166764 s ] [ CPU TIME: 125.504202 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.382969 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.167097 s ] [ CPU TIME: 125.528067 s ] <<<<< ..
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Energy of the guess = -150.111176227308
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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 -153.4998910476 -3.3887148203 0.1885847211 0.0000000000 1
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2 -153.5764342184 -0.0765431708 0.0754236032 0.0000000000 2
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3 -153.5919287297 -0.0154945112 0.0101020268 0.0000000000 3
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4 -153.5930484359 -0.0011197063 0.0088740730 0.0000000000 4
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5 -153.5935144557 -0.0004660198 0.0094651673 0.0000000000 5
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6 -153.5943048936 -0.0007904379 0.0088523171 0.0000000000 6
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7 -153.5938404329 0.0004644607 0.0089353279 0.0000000000 0
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8 -153.5942505492 -0.0004101162 0.0093352524 0.0000000000 1
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9 -153.5946524553 -0.0004019061 0.0089781230 0.0000000000 0
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10 -153.5950431675 -0.0003907122 0.0089372907 0.0000000000 1
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11 -153.5954197925 -0.0003766250 0.0086527590 0.0000000000 0
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12 -153.5957793163 -0.0003595238 0.0084457427 0.0000000000 1
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13 -153.5961195357 -0.0003402194 0.0081488533 0.0000000000 0
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14 -153.5964387916 -0.0003192559 0.0078651816 0.0000000000 1
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15 -153.5967361026 -0.0002973110 0.0075463840 0.0000000000 0
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16 -153.5970110339 -0.0002749313 0.0072279805 0.0000000000 1
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17 -153.5990835808 -0.0020725469 0.0049920738 0.0000000000 2
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18 -153.5991717214 -0.0000881406 0.0055244235 0.5000000000 0
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19 -153.5992153051 -0.0000435837 0.0033564660 0.2500000000 1
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20 -153.5992427732 -0.0000274682 0.0024298243 0.1250000000 0
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21 -153.5992623420 -0.0000195688 0.0019079859 0.0625000000 1
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22 -153.5992776134 -0.0000152714 0.0017843920 0.0312500000 0
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23 -153.5992906228 -0.0000130094 0.0016534904 0.0156250000 1
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24 -153.5993023195 -0.0000116967 0.0015306293 0.0078125000 0
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25 -153.5993129033 -0.0000105837 0.0014194734 0.0039062500 1
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26 -153.5993223774 -0.0000094742 0.0013198331 0.0019531250 0
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27 -153.5993307720 -0.0000083945 0.0012295939 0.0009765625 1
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28 -153.5993381618 -0.0000073899 0.0011470981 0.0004882812 0
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29 -153.5993446436 -0.0000064818 0.0010709825 0.0002441406 1
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30 -153.5993503179 -0.0000056743 0.0010003863 0.0001220703 0
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31 -153.5993552801 -0.0000049622 0.0009346637 0.0000610352 1
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32 -153.5993894981 -0.0000342180 0.0000435085 0.0000305176 2
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33 -153.5993895029 -0.0000000048 0.0000506611 0.5000000000 0
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34 -153.5993895056 -0.0000000027 0.0000267894 0.2500000000 1
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35 -153.5993895072 -0.0000000016 0.0000193202 0.1250000000 0
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36 -153.5993895082 -0.0000000010 0.0000129005 0.0625000000 1
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37 -153.5993895089 -0.0000000007 0.0000117690 0.0312500000 0
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38 -153.5993895095 -0.0000000006 0.0000107262 0.0156250000 1
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39 -153.5993895100 -0.0000000005 0.0000098282 0.0078125000 0
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40 -153.5993895104 -0.0000000004 0.0000090625 0.0039062500 1
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41 -153.5993895108 -0.0000000004 0.0000083993 0.0019531250 0
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42 -153.5993895111 -0.0000000003 0.0000078109 0.0009765625 1
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43 -153.5993895114 -0.0000000003 0.0000072789 0.0004882812 0
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44 -153.5993895117 -0.0000000003 0.0000067912 0.0002441406 1
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45 -153.5993895119 -0.0000000002 0.0000063403 0.0001220703 0
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46 -153.5993895121 -0.0000000002 0.0000059216 0.0000610352 1
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47 -153.5993895123 -0.0000000002 0.0000055315 0.0000305176 0
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48 -153.5993895124 -0.0000000002 0.0000051677 0.0000152588 1
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49 -153.5993895126 -0.0000000001 0.0000048281 0.0000076294 0
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50 -153.5993895127 -0.0000000001 0.0000045109 0.0000038147 1
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51 -153.5993895128 -0.0000000001 0.0000042147 0.0000019073 0
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52 -153.5993895129 -0.0000000001 0.0000039379 0.0000009537 1
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.108299 GB ] [ VIRT MEM : 5.382969 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.743455 s ] [ CPU TIME: 618.679709 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 -11.2582129810
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2 -11.2574245639
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3 -11.2571932160
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4 -11.2564069033
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5 -1.1810993645
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6 -0.8822357910
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7 -0.8765085874
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8 -0.7110169946
|
||
|
|
9 -0.7097069757
|
||
|
|
10 -0.5532126790
|
||
|
|
11 -0.5256075273
|
||
|
|
12 -0.5186928092
|
||
|
|
13 -0.4774933842
|
||
|
|
14 -0.2324523135
|
||
|
|
15 0.0308223274
|
||
|
|
16 0.0808021384
|
||
|
|
17 0.0855869639
|
||
|
|
18 0.0859007796
|
||
|
|
19 0.1015334130
|
||
|
|
20 0.1321082632
|
||
|
|
21 0.1395712691
|
||
|
|
22 0.1621307535
|
||
|
|
23 0.1688031825
|
||
|
|
24 0.1697767927
|
||
|
|
25 0.1699055327
|
||
|
|
26 0.1750246992
|
||
|
|
27 0.1806473526
|
||
|
|
28 0.2192981037
|
||
|
|
29 0.2496253767
|
||
|
|
30 0.2519490136
|
||
|
|
31 0.2897502630
|
||
|
|
32 0.3032290963
|
||
|
|
33 0.3457430699
|
||
|
|
34 0.3823558673
|
||
|
|
35 0.3908671034
|
||
|
|
36 0.4019257753
|
||
|
|
37 0.4489032315
|
||
|
|
38 0.4577708514
|
||
|
|
39 0.5239539216
|
||
|
|
40 0.7807133618
|
||
|
|
41 0.8095481360
|
||
|
|
42 0.8798444012
|
||
|
|
43 0.9198551773
|
||
|
|
44 0.9369595126
|
||
|
|
45 0.9396366953
|
||
|
|
46 0.9506154713
|
||
|
|
47 0.9540462886
|
||
|
|
48 0.9938006760
|
||
|
|
49 1.0279730232
|
||
|
|
50 1.0860991246
|
||
|
|
51 1.1282350615
|
||
|
|
52 1.1331850626
|
||
|
|
53 1.1544277186
|
||
|
|
54 1.2354162383
|
||
|
|
55 1.2492301154
|
||
|
|
56 1.2615740014
|
||
|
|
57 1.4862947661
|
||
|
|
58 1.4884987882
|
||
|
|
59 1.4897282260
|
||
|
|
60 1.5624843882
|
||
|
|
61 1.5828334402
|
||
|
|
62 1.8064649239
|
||
|
|
63 1.8095000149
|
||
|
|
64 1.8900276395
|
||
|
|
65 1.9029418510
|
||
|
|
66 2.1567140501
|
||
|
|
67 2.2903174590
|
||
|
|
68 2.2934629434
|
||
|
|
69 2.2966236169
|
||
|
|
70 2.4888396373
|
||
|
|
71 2.4947238048
|
||
|
|
72 2.6322453612
|
||
|
|
73 2.7388078729
|
||
|
|
74 2.7476784242
|
||
|
|
75 2.7483539892
|
||
|
|
76 2.9866339096
|
||
|
|
77 2.9898933050
|
||
|
|
78 2.9938804772
|
||
|
|
79 3.2835795787
|
||
|
|
80 3.4109894432
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.108601 GB ] [ VIRT MEM : 5.557293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.747429 s ] [ CPU TIME: 618.944371 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -153.5993895128697
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.108757 GB ] [ VIRT MEM : 5.557293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9.866730 s ] [ CPU TIME: 626.873310 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:12
|
||
|
|
|