355 lines
14 KiB
Plaintext
355 lines
14 KiB
Plaintext
Date: 27/10/2020 10:33:23
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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 : cyclopentadiene
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Task server running : tcp://172.28.0.116:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041912 s ] [ CPU TIME: 0.040401 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.069645 s ] [ CPU TIME: 0.041559 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084091 s ] [ CPU TIME: 0.042368 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.097088 s ] [ CPU TIME: 0.043387 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.097628 s ] [ CPU TIME: 0.043812 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010792 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.128771 s ] [ CPU TIME: 0.114587 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011036 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.156879 s ] [ CPU TIME: 1.684799 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011066 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.161116 s ] [ CPU TIME: 1.921957 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011078 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.164743 s ] [ CPU TIME: 2.151239 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011238 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.169517 s ] [ CPU TIME: 2.465715 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011238 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.188493 s ] [ CPU TIME: 3.734910 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011269 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.192194 s ] [ CPU TIME: 3.983046 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.195562 s ] [ CPU TIME: 4.211090 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.198402 s ] [ CPU TIME: 4.403450 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 0.000000 -1.233581
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C 6.000000 0.000000 1.175880 -0.300949
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C 6.000000 0.000000 -1.175880 -0.300949
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C 6.000000 0.000000 0.732987 0.972484
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C 6.000000 0.000000 -0.732987 0.972484
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H 1.000000 0.879125 0.000000 -1.886063
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H 1.000000 -0.879125 0.000000 -1.886063
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H 1.000000 0.000000 2.204290 -0.625046
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H 1.000000 0.000000 -2.204290 -0.625046
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H 1.000000 0.000000 1.346833 1.859276
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H 1.000000 0.000000 -1.346833 1.859276
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.202513 s ] [ CPU TIME: 4.688570 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011494 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.210292 s ] [ CPU TIME: 5.226578 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011738 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.211876 s ] [ CPU TIME: 5.337819 s ] <<<<< ..
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* mo_num 100
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015579 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.295982 s ] [ CPU TIME: 11.274545 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015579 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.296747 s ] [ CPU TIME: 11.328726 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015579 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.297531 s ] [ CPU TIME: 11.383901 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015579 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.325213 s ] [ CPU TIME: 13.344369 s ] <<<<< ..
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AO map initialized : 15487395
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016201 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.328066 s ] [ CPU TIME: 13.546148 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016201 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.329065 s ] [ CPU TIME: 13.617116 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 : 126.203941345215 MB
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Number of AO integrals : 10501265
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cpu time : 297.233018000000 s
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wall time : 4.88083410263062 s ( x 60.8979964797002 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.190746 GB ] [ VIRT MEM : 5.337711 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.278629 s ] [ CPU TIME: 315.685163 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.193264 GB ] [ VIRT MEM : 5.468254 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.284474 s ] [ CPU TIME: 316.079364 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.193264 GB ] [ VIRT MEM : 5.468254 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.284957 s ] [ CPU TIME: 316.113601 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.196396 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.406574 s ] [ CPU TIME: 323.964528 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.196396 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.406917 s ] [ CPU TIME: 323.989145 s ] <<<<< ..
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* Nuclear repulsion energy 156.8900158761648
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.199402 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.466542 s ] [ CPU TIME: 328.234842 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.469377 s ] [ CPU TIME: 328.438591 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.470762 s ] [ CPU TIME: 328.537752 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.471523 s ] [ CPU TIME: 328.591934 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.472270 s ] [ CPU TIME: 328.645617 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.470917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.472708 s ] [ CPU TIME: 328.676954 s ] <<<<< ..
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Energy of the guess = -180.277661802919
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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 -192.0618326042 -11.7841708013 0.3847651671 0.0000000000 1
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2 -192.6553628779 -0.5935302737 0.1765283863 0.0000000000 2
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3 -192.8010072671 -0.1456443891 0.0345640317 0.0000000000 3
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4 -192.8074246828 -0.0064174157 0.0133823643 0.0000000000 4
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5 -192.8082214402 -0.0007967574 0.0068328365 0.0000000000 5
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6 -192.8083117437 -0.0000903035 0.0013375712 0.0000000000 6
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7 -192.8083191320 -0.0000073883 0.0004738281 0.0000000000 7
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8 -192.8083195635 -0.0000004315 0.0001767231 0.0000000000 8
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9 -192.8083197517 -0.0000001882 0.0002199111 0.5000000000 0
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10 -192.8083197727 -0.0000000210 0.0000579347 0.2500000000 1
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11 -192.8083197808 -0.0000000081 0.0000363329 0.1250000000 0
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12 -192.8083197837 -0.0000000030 0.0000192823 0.0625000000 1
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13 -192.8083197846 -0.0000000009 0.0000090288 0.0312500000 0
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14 -192.8083197848 -0.0000000002 0.0000039400 0.0156250000 1
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15 -192.8083197849 -0.0000000001 0.0000016699 0.0078125000 0
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.202194 GB ] [ VIRT MEM : 5.470917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.415236 s ] [ CPU TIME: 528.034533 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 -11.2325459523
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2 -11.2294883425
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3 -11.2288540596
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4 -11.2270787811
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5 -11.2269981266
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6 -1.1491306930
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7 -0.9618214368
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8 -0.9540190993
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9 -0.7528412093
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10 -0.7250929734
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11 -0.6927076194
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12 -0.5911349685
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13 -0.5570314086
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14 -0.5234015774
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15 -0.5047580323
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16 -0.4994299701
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17 -0.4103095932
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18 -0.3041761340
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19 0.1306138044
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20 0.1947988609
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21 0.2282794160
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22 0.2335225124
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23 0.2472701438
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24 0.2528025300
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25 0.2559142350
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26 0.2621334973
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27 0.3683314787
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28 0.3815397697
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29 0.4564404007
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30 0.4658343041
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31 0.5928607311
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32 0.6155456801
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33 0.6591520399
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34 0.6922038246
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35 0.7068482764
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36 0.7322741743
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37 0.7475816244
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38 0.7479206868
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39 0.7598635524
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40 0.7902017893
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41 0.8203917981
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42 0.8377323035
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43 0.8514091950
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44 0.8802242248
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45 0.8920079971
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46 0.9150850761
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47 0.9404582201
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48 0.9645808302
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49 0.9887585777
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50 1.0250775587
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51 1.0750115341
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52 1.1358174971
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53 1.1732245381
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54 1.1751129720
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55 1.2383332859
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56 1.2478019370
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57 1.2811481434
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58 1.3139567160
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59 1.3376863316
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60 1.4598749845
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61 1.5063058998
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62 1.5271616982
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63 1.6192427754
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64 1.6212158396
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65 1.7511338296
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66 1.7516655585
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67 1.8008646757
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68 1.8105118477
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69 1.8509003684
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70 1.8807220178
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71 1.9240187612
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72 1.9473586709
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73 1.9591771193
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74 2.0011153424
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75 2.0286144642
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76 2.0352983051
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77 2.0470948006
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78 2.0500439848
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79 2.0986193505
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80 2.0999427644
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81 2.1318940231
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82 2.1831910985
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83 2.1984760371
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84 2.3022657398
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85 2.3025237064
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86 2.3763979624
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87 2.4245159315
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88 2.4667579691
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89 2.5043854928
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90 2.5554270790
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91 2.6132072346
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92 2.7612328334
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93 2.7727721624
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94 2.8034968418
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95 2.8901268004
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96 2.9133729868
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97 2.9412279420
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98 2.9751121903
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99 3.3061900609
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100 3.6234276482
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======== ================
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.. >>>>> [ RES MEM : 0.202374 GB ] [ VIRT MEM : 5.609638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.421763 s ] [ CPU TIME: 528.496695 s ] <<<<< ..
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* SCF energy -192.8083197848772
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.. >>>>> [ RES MEM : 0.202442 GB ] [ VIRT MEM : 5.609638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.547614 s ] [ CPU TIME: 536.765404 s ] <<<<< ..
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Wall time: 0:00:12
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