323 lines
12 KiB
Plaintext
323 lines
12 KiB
Plaintext
Date: 25/02/2021 15:57:13
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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://172.28.0.166:41279
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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: 0.001265 s ] [ CPU TIME: 0.061632 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 : 0.019421 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041096 s ] [ CPU TIME: 1.099752 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.079056 s ] [ CPU TIME: 3.329997 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082698 s ] [ CPU TIME: 3.532705 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.085832 s ] [ CPU TIME: 3.704164 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.088426 s ] [ CPU TIME: 3.850716 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.092116 s ] [ CPU TIME: 4.068871 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.101045 s ] [ CPU TIME: 4.604088 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020142 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103394 s ] [ CPU TIME: 4.745250 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020145 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.105862 s ] [ CPU TIME: 4.893494 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020145 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.107992 s ] [ CPU TIME: 5.021053 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 Natural
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.148215 s ] [ CPU TIME: 7.483478 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.161436 s ] [ CPU TIME: 8.314888 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.162082 s ] [ CPU TIME: 8.356069 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.164284 s ] [ CPU TIME: 8.496247 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.168824 s ] [ CPU TIME: 8.784930 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.169089 s ] [ CPU TIME: 8.802376 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 : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.179190 s ] [ CPU TIME: 9.458035 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.179943 s ] [ CPU TIME: 9.506799 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022999 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.204569 s ] [ CPU TIME: 11.104666 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 : 0.023243 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.205625 s ] [ CPU TIME: 11.174003 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023243 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.206350 s ] [ CPU TIME: 11.221505 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 : 94.6164210000000 s
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wall time : 1.66338396072388 s ( x 56.8818885080655 )
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.090820 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.905022 s ] [ CPU TIME: 108.287624 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091053 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.908129 s ] [ CPU TIME: 108.499862 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091053 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.908732 s ] [ CPU TIME: 108.543017 s ] <<<<< ..
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091053 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.909321 s ] [ CPU TIME: 108.584226 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.096439 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.913368 s ] [ CPU TIME: 108.858900 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.915094 s ] [ CPU TIME: 108.979361 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.915675 s ] [ CPU TIME: 109.022658 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.916253 s ] [ CPU TIME: 109.063028 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.381802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.916597 s ] [ CPU TIME: 109.087699 s ] <<<<< ..
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Energy of the guess = -153.592494457380
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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 -153.5987217676 -0.0062273102 0.0133197488 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.097614 GB ] [ VIRT MEM : 5.381802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.945314 s ] [ CPU TIME: 111.112150 s ] <<<<< ..
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2 -153.5992824337 -0.0005606661 0.0078347388 0.0000000000 2
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3 -153.5993776290 -0.0000951953 0.0015886613 0.0000000000 3
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4 -153.5993880455 -0.0000104165 0.0007629363 0.0000000000 4
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5 -153.5993889279 -0.0000008824 0.0009336588 0.5000000000 0
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6 -153.5993891642 -0.0000002363 0.0003641939 0.2500000000 1
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7 -153.5993893362 -0.0000001720 0.0002601073 0.1250000000 0
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8 -153.5993894435 -0.0000001073 0.0001632576 0.0625000000 1
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9 -153.5993894920 -0.0000000485 0.0000887620 0.0312500000 0
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10 -153.5993895080 -0.0000000160 0.0000434039 0.0156250000 1
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11 -153.5993895122 -0.0000000042 0.0000199080 0.0078125000 0
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12 -153.5993895131 -0.0000000010 0.0000088613 0.0039062500 1
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13 -153.5993895133 -0.0000000002 0.0000038964 0.0019531250 0
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14 -153.5993895134 -0.0000000001 0.0000017098 0.0009765625 1
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.106014 GB ] [ VIRT MEM : 5.381985 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.739439 s ] [ CPU TIME: 264.494423 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 -11.2582130946
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2 -11.2574240072
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3 -11.2571941956
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4 -11.2564072128
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5 -1.1810996245
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6 -0.8822360493
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7 -0.8765088405
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8 -0.7110172253
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9 -0.7097073765
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10 -0.5532129506
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11 -0.5256078237
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12 -0.5186931373
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13 -0.4774934116
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14 -0.2324521379
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15 0.0308221938
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16 0.0808020420
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17 0.0855868947
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18 0.0859006852
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19 0.1015333414
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20 0.1321082597
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21 0.1395711936
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22 0.1621306674
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23 0.1688031075
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24 0.1697768657
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25 0.1699054569
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26 0.1750246246
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27 0.1806473161
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28 0.2192980389
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29 0.2496253245
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30 0.2519489163
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31 0.2897501924
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32 0.3032290587
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33 0.3457429134
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34 0.3823556963
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35 0.3908669182
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36 0.4019256373
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37 0.4489030081
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38 0.4577706319
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39 0.5239537161
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40 0.7807131525
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41 0.8095479261
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42 0.8798441866
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43 0.9198550877
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44 0.9369594832
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45 0.9396365732
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46 0.9506152482
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47 0.9540460942
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48 0.9938005865
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49 1.0279727987
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50 1.0860989046
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51 1.1282348178
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52 1.1331848125
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53 1.1544274755
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54 1.2354160165
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55 1.2492299272
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56 1.2615738092
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57 1.4862945471
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58 1.4884985435
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59 1.4897279716
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60 1.5624841606
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61 1.5828332210
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62 1.8064646995
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63 1.8094997708
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64 1.8900274429
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65 1.9029415940
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66 2.1567138149
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67 2.2903172338
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68 2.2934627129
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69 2.2966233785
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70 2.4888394167
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71 2.4947235453
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72 2.6322451118
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73 2.7388076230
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74 2.7476782117
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75 2.7483537237
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76 2.9866336728
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77 2.9898930806
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78 2.9938802533
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79 3.2835793494
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80 3.4109892061
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======== ================
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.. >>>>> [ RES MEM : 0.106434 GB ] [ VIRT MEM : 5.556309 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.743120 s ] [ CPU TIME: 264.740993 s ] <<<<< ..
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* SCF energy -153.5993895133880
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.. >>>>> [ RES MEM : 0.106560 GB ] [ VIRT MEM : 5.556309 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.847411 s ] [ CPU TIME: 271.631206 s ] <<<<< ..
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Wall time: 0:00:08
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