398 lines
16 KiB
Plaintext
398 lines
16 KiB
Plaintext
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Date: 01/03/2021 09:00:35
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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_CASPT2
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Task server running : tcp://172.28.1.107:41279
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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: 0.001473 s ] [ CPU TIME: 0.058361 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: 0.055973 s ] [ CPU TIME: 0.059224 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: 0.063091 s ] [ CPU TIME: 0.059926 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: 0.072599 s ] [ CPU TIME: 0.060772 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: 0.073061 s ] [ CPU TIME: 0.061106 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.087933 s ] [ CPU TIME: 0.203358 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019478 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.092792 s ] [ CPU TIME: 0.442098 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096850 s ] [ CPU TIME: 0.662573 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.100585 s ] [ CPU TIME: 0.895871 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104291 s ] [ CPU TIME: 1.135121 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.110460 s ] [ CPU TIME: 1.548125 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.112783 s ] [ CPU TIME: 1.703837 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.115334 s ] [ CPU TIME: 1.874805 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.117758 s ] [ CPU TIME: 2.036798 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 1.024832 0.000000 0.000000
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C 6.000000 0.000000 -1.024832 0.000000
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C 6.000000 -1.024832 0.000000 0.000000
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C 6.000000 0.000000 1.024832 0.000000
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H 1.000000 2.100528 0.000000 0.000000
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H 1.000000 0.000000 -2.100528 0.000000
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H 1.000000 -2.100528 0.000000 0.000000
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H 1.000000 0.000000 2.100528 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.122551 s ] [ CPU TIME: 2.361274 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129690 s ] [ CPU TIME: 2.844820 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020241 GB ] [ VIRT MEM : 4.921974 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.131003 s ] [ CPU TIME: 2.933300 s ] <<<<< ..
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* mo_num 128
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025684 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.199424 s ] [ CPU TIME: 7.613036 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025684 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.200035 s ] [ CPU TIME: 7.656914 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025684 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.200649 s ] [ CPU TIME: 7.699996 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025684 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.215101 s ] [ CPU TIME: 8.722841 s ] <<<<< ..
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AO map initialized : 43398586
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026611 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.217863 s ] [ CPU TIME: 8.918212 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026611 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.218679 s ] [ CPU TIME: 8.976218 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 : 242.481685638428 MB
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Number of AO integrals : 21361807
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cpu time : 422.209568000000 s
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wall time : 7.28823399543762 s ( x 57.9302981029835 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.294659 GB ] [ VIRT MEM : 5.512177 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.588769 s ] [ CPU TIME: 437.032300 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.298180 GB ] [ VIRT MEM : 5.639725 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.595788 s ] [ CPU TIME: 437.513400 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.298180 GB ] [ VIRT MEM : 5.639725 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.596164 s ] [ CPU TIME: 437.540040 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.305744 GB ] [ VIRT MEM : 5.639908 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.740681 s ] [ CPU TIME: 446.749703 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.305744 GB ] [ VIRT MEM : 5.639908 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.740952 s ] [ CPU TIME: 446.770042 s ] <<<<< ..
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* Nuclear repulsion energy 98.86834616073720
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.309273 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.822473 s ] [ CPU TIME: 452.611107 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.825861 s ] [ CPU TIME: 452.854520 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.826887 s ] [ CPU TIME: 452.927817 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.827493 s ] [ CPU TIME: 452.971624 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.828068 s ] [ CPU TIME: 453.012853 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.646008 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.828444 s ] [ CPU TIME: 453.039584 s ] <<<<< ..
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Energy of the guess = -142.422142543338
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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 -151.8487513741 -9.4266088307 0.6566046460 0.0000000000 1
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2 -153.4520690671 -1.6033176930 0.2127816077 0.0000000000 2
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3 -153.6058708232 -0.1538017561 0.0448807619 0.0000000000 3
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4 -153.6130488962 -0.0071780729 0.0035262703 0.0000000000 4
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5 -153.6132110593 -0.0001621631 0.0018479341 0.0000000000 5
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6 -153.6132311301 -0.0000200708 0.0011055876 0.0000000000 6
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7 -153.6132389359 -0.0000078058 0.0011970329 0.0000000000 7
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8 -153.6132612791 -0.0000223432 0.0009649054 0.0000000000 8
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9 -153.6133098838 -0.0000486047 0.0005352164 0.0000000000 9
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10 -153.6133101091 -0.0000002253 0.0005363683 0.5000000000 0
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11 -153.6133102952 -0.0000001861 0.0002063569 0.2500000000 1
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12 -153.6133104209 -0.0000001257 0.0001984711 0.1250000000 0
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13 -153.6133105310 -0.0000001101 0.0001860019 0.0625000000 1
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14 -153.6133106402 -0.0000001093 0.0001720884 0.0312500000 0
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15 -153.6133107492 -0.0000001090 0.0001587198 0.0156250000 1
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16 -153.6133103776 0.0000003717 0.0001711727 0.0312500000 0
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17 -153.6133105145 -0.0000001370 0.0001818449 0.0156250000 1
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18 -153.6133106446 -0.0000001300 0.0001584653 0.0078125000 0
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19 -153.6133107650 -0.0000001204 0.0001536874 0.0039062500 1
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20 -153.6133108745 -0.0000001095 0.0001404403 0.0019531250 0
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21 -153.6133109728 -0.0000000983 0.0001336210 0.0009765625 1
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22 -153.6133110605 -0.0000000877 0.0001243792 0.0004882812 0
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23 -153.6133111386 -0.0000000780 0.0001175836 0.0002441406 1
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24 -153.6133112078 -0.0000000693 0.0001102204 0.0001220703 0
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25 -153.6133112692 -0.0000000614 0.0001039327 0.0000610352 1
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26 -153.6133113237 -0.0000000544 0.0000976781 0.0000305176 0
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27 -153.6133113719 -0.0000000482 0.0000920084 0.0000152588 1
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28 -153.6133114147 -0.0000000427 0.0000865547 0.0000076294 0
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29 -153.6133114525 -0.0000000379 0.0000814951 0.0000038147 1
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30 -153.6133114861 -0.0000000336 0.0000766919 0.0000019073 0
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31 -153.6133115158 -0.0000000297 0.0000721960 0.0000009537 1
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32 -153.6133117469 -0.0000002310 0.0000003076 0.0000004768 2
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33 -153.6133117469 -0.0000000000 0.0000002062 0.0000002384 0
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.314575 GB ] [ VIRT MEM : 5.646236 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22.814165 s ] [ CPU TIME: 1221.650386 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 -11.2641871955
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2 -11.2634235115
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3 -11.2631988834
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4 -11.2624332674
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5 -1.1729349393
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6 -0.8804012477
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7 -0.8743132944
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8 -0.7111250469
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9 -0.7064960010
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10 -0.5488702243
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11 -0.5229955135
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12 -0.5159444296
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13 -0.4745390213
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14 -0.2325712587
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15 0.0297318948
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16 0.0375078878
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17 0.0421819503
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18 0.0442892400
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19 0.0576282703
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20 0.1193426434
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21 0.1230885689
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22 0.1291476295
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23 0.1352229228
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24 0.1431655656
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25 0.1505109744
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26 0.1505276640
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27 0.1584479022
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28 0.1597059383
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29 0.1667736630
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30 0.1684044078
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31 0.1773880410
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32 0.1918527010
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33 0.2546286262
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34 0.2590926848
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35 0.2662764916
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36 0.3191660507
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37 0.3319986755
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38 0.3334230714
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39 0.3360668295
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40 0.3729027166
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41 0.3886590897
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42 0.4182300606
|
||
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43 0.4192350700
|
||
|
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44 0.4214253835
|
||
|
|
45 0.4293817033
|
||
|
|
46 0.4544477435
|
||
|
|
47 0.4586299761
|
||
|
|
48 0.4721669598
|
||
|
|
49 0.4868242899
|
||
|
|
50 0.5282665080
|
||
|
|
51 0.5293704882
|
||
|
|
52 0.5553784289
|
||
|
|
53 0.5561735789
|
||
|
|
54 0.5858101397
|
||
|
|
55 0.5868422311
|
||
|
|
56 0.6266056496
|
||
|
|
57 0.6352495224
|
||
|
|
58 0.6363250661
|
||
|
|
59 0.6395659967
|
||
|
|
60 0.6605611967
|
||
|
|
61 0.6649146149
|
||
|
|
62 0.6687456248
|
||
|
|
63 0.6944769575
|
||
|
|
64 0.7045363680
|
||
|
|
65 0.7224508638
|
||
|
|
66 0.7655212294
|
||
|
|
67 0.7664267850
|
||
|
|
68 0.8409711870
|
||
|
|
69 0.8463224198
|
||
|
|
70 0.8502222151
|
||
|
|
71 0.8525262570
|
||
|
|
72 0.8634575017
|
||
|
|
73 0.9012305002
|
||
|
|
74 1.0263844952
|
||
|
|
75 1.0288317787
|
||
|
|
76 1.0305261282
|
||
|
|
77 1.0629175355
|
||
|
|
78 1.0698175258
|
||
|
|
79 1.0973443445
|
||
|
|
80 1.1003026068
|
||
|
|
81 1.1098700948
|
||
|
|
82 1.1941226117
|
||
|
|
83 1.2853530951
|
||
|
|
84 1.3012357398
|
||
|
|
85 1.3564130870
|
||
|
|
86 1.3852434099
|
||
|
|
87 1.4360263455
|
||
|
|
88 1.4748601898
|
||
|
|
89 1.5034893952
|
||
|
|
90 1.5080431046
|
||
|
|
91 1.5720019114
|
||
|
|
92 1.6315669441
|
||
|
|
93 1.6317225673
|
||
|
|
94 1.6331968328
|
||
|
|
95 1.7230358640
|
||
|
|
96 1.7242324903
|
||
|
|
97 1.7269542835
|
||
|
|
98 1.7319281940
|
||
|
|
99 1.7325086486
|
||
|
|
100 1.8510434394
|
||
|
|
101 1.8555471223
|
||
|
|
102 1.8807754875
|
||
|
|
103 1.8816520738
|
||
|
|
104 1.9243560450
|
||
|
|
105 2.0300389817
|
||
|
|
106 2.0374574988
|
||
|
|
107 2.0379864830
|
||
|
|
108 2.1236841213
|
||
|
|
109 2.2197285043
|
||
|
|
110 2.2622303307
|
||
|
|
111 2.2729273276
|
||
|
|
112 2.2749468777
|
||
|
|
113 2.2867641984
|
||
|
|
114 2.3202788958
|
||
|
|
115 2.3242008474
|
||
|
|
116 2.3728115642
|
||
|
|
117 2.6220786978
|
||
|
|
118 2.7075491305
|
||
|
|
119 2.7314476679
|
||
|
|
120 2.7363382544
|
||
|
|
121 2.7617206641
|
||
|
|
122 2.8103893023
|
||
|
|
123 2.8200159263
|
||
|
|
124 3.0199226750
|
||
|
|
125 3.4449564996
|
||
|
|
126 3.6386699516
|
||
|
|
127 3.6455330522
|
||
|
|
128 4.4450398843
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.314976 GB ] [ VIRT MEM : 5.784958 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.820799 s ] [ CPU TIME: 1222.103159 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -153.6133117468606
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.315048 GB ] [ VIRT MEM : 5.784958 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.035561 s ] [ CPU TIME: 1236.082312 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:30
|
||
|
|
|