369 lines
16 KiB
Plaintext
369 lines
16 KiB
Plaintext
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Date: 13/02/2021 13:33:32
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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://172.28.0.139:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000989 s ] [ CPU TIME: 0.062126 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.027924 s ] [ CPU TIME: 0.062909 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: 0.029194 s ] [ CPU TIME: 0.063531 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: 0.031492 s ] [ CPU TIME: 0.064432 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: 0.031960 s ] [ CPU TIME: 0.064778 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: 0.098699 s ] [ CPU TIME: 0.190943 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.109607 s ] [ CPU TIME: 0.838732 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.112777 s ] [ CPU TIME: 1.027520 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.115658 s ] [ CPU TIME: 1.205666 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.119158 s ] [ CPU TIME: 1.428994 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.120948 s ] [ CPU TIME: 1.547601 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.123192 s ] [ CPU TIME: 1.695882 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.125668 s ] [ CPU TIME: 1.859417 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.128036 s ] [ CPU TIME: 2.014791 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 : 0.019718 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.130946 s ] [ CPU TIME: 2.208211 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.135088 s ] [ CPU TIME: 2.476905 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.136346 s ] [ CPU TIME: 2.560345 s ] <<<<< ..
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* mo_num 80
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022823 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.197610 s ] [ CPU TIME: 6.603146 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022823 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.198243 s ] [ CPU TIME: 6.645910 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022823 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.200537 s ] [ CPU TIME: 6.799431 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022823 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.219479 s ] [ CPU TIME: 8.065892 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 : 0.023045 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.220529 s ] [ CPU TIME: 8.137057 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023045 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.221163 s ] [ CPU TIME: 8.179894 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 : 102.174372000000 s
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wall time : 1.79201602935791 s ( x 57.0164386512824 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.093365 GB ] [ VIRT MEM : 5.275028 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.038643 s ] [ CPU TIME: 112.126232 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.096367 GB ] [ VIRT MEM : 5.377880 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.043504 s ] [ CPU TIME: 112.459980 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.096367 GB ] [ VIRT MEM : 5.377880 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.043958 s ] [ CPU TIME: 112.492398 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.099159 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.151779 s ] [ CPU TIME: 119.729650 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.099159 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.152064 s ] [ CPU TIME: 119.750574 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 : 0.105049 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.174585 s ] [ CPU TIME: 121.345158 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105049 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.177491 s ] [ CPU TIME: 121.550979 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105072 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.178772 s ] [ CPU TIME: 121.641636 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105072 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.179382 s ] [ CPU TIME: 121.684856 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105072 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.180007 s ] [ CPU TIME: 121.728851 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.105072 GB ] [ VIRT MEM : 5.381973 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.180340 s ] [ CPU TIME: 121.752713 s ] <<<<< ..
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Energy of the guess = -150.111176227304
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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 -153.5919287296 -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 -153.5942505491 -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 0.0072279806 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 -153.5993307719 -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 : 0.107368 GB ] [ VIRT MEM : 5.381973 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.521629 s ] [ CPU TIME: 669.134990 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 0.0808021383
|
||
|
|
17 0.0855869639
|
||
|
|
18 0.0859007796
|
||
|
|
19 0.1015334131
|
||
|
|
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 0.2496253766
|
||
|
|
30 0.2519490136
|
||
|
|
31 0.2897502635
|
||
|
|
32 0.3032290963
|
||
|
|
33 0.3457430699
|
||
|
|
34 0.3823558673
|
||
|
|
35 0.3908671034
|
||
|
|
36 0.4019257754
|
||
|
|
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 1.1544277187
|
||
|
|
54 1.2354162383
|
||
|
|
55 1.2492301154
|
||
|
|
56 1.2615740014
|
||
|
|
57 1.4862947661
|
||
|
|
58 1.4884987882
|
||
|
|
59 1.4897282261
|
||
|
|
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 : 0.107693 GB ] [ VIRT MEM : 5.556297 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.525152 s ] [ CPU TIME: 669.370688 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -153.5993895128690
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.107803 GB ] [ VIRT MEM : 5.556297 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.626392 s ] [ CPU TIME: 676.091915 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:13
|
||
|
|
|