310 lines
12 KiB
Plaintext
310 lines
12 KiB
Plaintext
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Date: 25/01/2021 10:23:23
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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://172.28.0.98:41279
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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: 0.001172 s ] [ CPU TIME: 0.056851 s ] <<<<< ..
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* mo_num 80
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Read mo_coef
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.070701 s ] [ CPU TIME: 2.352396 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082670 s ] [ CPU TIME: 2.913637 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019939 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.086200 s ] [ CPU TIME: 3.072123 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089068 s ] [ CPU TIME: 3.198195 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019962 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091634 s ] [ CPU TIME: 3.315233 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020138 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.095887 s ] [ CPU TIME: 3.513840 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020138 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.110460 s ] [ CPU TIME: 4.197757 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020168 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.113019 s ] [ CPU TIME: 4.318679 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020172 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.115705 s ] [ CPU TIME: 4.445239 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020172 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.118096 s ] [ CPU TIME: 4.557934 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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* mo_label Canonical
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.181713 s ] [ CPU TIME: 7.599760 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.192650 s ] [ CPU TIME: 8.134919 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.193228 s ] [ CPU TIME: 8.164026 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.197697 s ] [ CPU TIME: 8.386334 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.203687 s ] [ CPU TIME: 8.718340 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.203932 s ] [ CPU TIME: 8.732316 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.216700 s ] [ CPU TIME: 9.432818 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.217379 s ] [ CPU TIME: 9.470889 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023102 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.249423 s ] [ CPU TIME: 11.229121 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 : 0.023335 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.252349 s ] [ CPU TIME: 11.388370 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023335 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.253103 s ] [ CPU TIME: 11.431105 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 : 78.5885690000000 s
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wall time : 1.43303608894348 s ( x 54.8406070205392 )
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091606 GB ] [ VIRT MEM : 5.276009 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.719191 s ] [ CPU TIME: 92.341569 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091629 GB ] [ VIRT MEM : 5.276009 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.722753 s ] [ CPU TIME: 92.584673 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091629 GB ] [ VIRT MEM : 5.276009 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.723421 s ] [ CPU TIME: 92.631575 s ] <<<<< ..
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091629 GB ] [ VIRT MEM : 5.276009 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.724028 s ] [ CPU TIME: 92.673741 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.095730 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.728166 s ] [ CPU TIME: 92.952548 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097569 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.729899 s ] [ CPU TIME: 93.074836 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097569 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.730471 s ] [ CPU TIME: 93.115576 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097569 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.731053 s ] [ CPU TIME: 93.156451 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097569 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.731384 s ] [ CPU TIME: 93.180077 s ] <<<<< ..
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Energy of the guess = -153.599389512946
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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 -153.5993895130 -0.0000000001 0.0000034377 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.098083 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.760176 s ] [ CPU TIME: 95.210647 s ] <<<<< ..
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.099491 GB ] [ VIRT MEM : 5.379044 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.027978 s ] [ CPU TIME: 111.417749 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 -11.2582129542
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2 -11.2574243549
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3 -11.2571934249
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4 -11.2564069300
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5 -1.1810993645
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6 -0.8822357897
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7 -0.8765085885
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8 -0.7110169765
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9 -0.7097069937
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10 -0.5532126789
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11 -0.5256075265
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12 -0.5186928100
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13 -0.4774933842
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14 -0.2324523136
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15 0.0308223275
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16 0.0808021385
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17 0.0855869638
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18 0.0859007797
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19 0.1015334131
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20 0.1321082632
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21 0.1395712692
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22 0.1621307534
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23 0.1688031825
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24 0.1697767926
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25 0.1699055327
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26 0.1750246992
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27 0.1806473526
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28 0.2192981037
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29 0.2496253769
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30 0.2519490134
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31 0.2897502638
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32 0.3032290963
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33 0.3457430700
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34 0.3823558674
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35 0.3908671035
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36 0.4019257753
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37 0.4489032318
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38 0.4577708509
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39 0.5239539216
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40 0.7807133618
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41 0.8095481360
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42 0.8798444013
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43 0.9198551774
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44 0.9369595150
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45 0.9396366930
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46 0.9506154725
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47 0.9540462874
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48 0.9938006759
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49 1.0279730232
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50 1.0860991245
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51 1.1282350636
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52 1.1331850606
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53 1.1544277187
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54 1.2354162382
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55 1.2492301160
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56 1.2615740008
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57 1.4862947689
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58 1.4884987855
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59 1.4897282261
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60 1.5624843882
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61 1.5828334402
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62 1.8064649241
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63 1.8095000148
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64 1.8900276395
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65 1.9029418510
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66 2.1567140501
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67 2.2903174600
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68 2.2934629435
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69 2.2966236161
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70 2.4888396373
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71 2.4947238048
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72 2.6322453612
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73 2.7388078729
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74 2.7476784316
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75 2.7483539819
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76 2.9866339097
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77 2.9898933049
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78 2.9938804771
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79 3.2835795787
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80 3.4109894432
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======== ================
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.. >>>>> [ RES MEM : 0.100845 GB ] [ VIRT MEM : 5.553368 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.031658 s ] [ CPU TIME: 111.659883 s ] <<<<< ..
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* SCF energy -153.5993895130135
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.. >>>>> [ RES MEM : 0.101986 GB ] [ VIRT MEM : 5.553368 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.136353 s ] [ CPU TIME: 118.571185 s ] <<<<< ..
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Wall time: 0:00:06
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