Date: 01/03/2021 09:00:35 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D4h Task server running : tcp://172.28.1.108:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001031 s ] [ CPU TIME: 0.057144 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.034035 s ] [ CPU TIME: 0.057907 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.042358 s ] [ CPU TIME: 0.058592 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056772 s ] [ CPU TIME: 0.059401 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.057263 s ] [ CPU TIME: 0.059755 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.115387 s ] [ CPU TIME: 1.502480 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.122941 s ] [ CPU TIME: 1.834352 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019615 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.129700 s ] [ CPU TIME: 2.158691 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.133260 s ] [ CPU TIME: 2.377257 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.137614 s ] [ CPU TIME: 2.667756 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.144886 s ] [ CPU TIME: 3.175407 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.147582 s ] [ CPU TIME: 3.364929 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.150233 s ] [ CPU TIME: 3.550465 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.152365 s ] [ CPU TIME: 3.698666 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.017702 0.000000 C 6.000000 1.017702 0.000000 0.000000 C 6.000000 -1.017702 0.000000 0.000000 C 6.000000 0.000000 -1.017702 0.000000 H 1.000000 0.000000 2.092429 0.000000 H 1.000000 2.092429 0.000000 0.000000 H 1.000000 0.000000 -2.092429 0.000000 H 1.000000 -2.092429 0.000000 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.164270 s ] [ CPU TIME: 4.541197 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.021442 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.185324 s ] [ CPU TIME: 6.022817 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.023197 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.187781 s ] [ CPU TIME: 6.195964 s ] <<<<< .. * mo_num 276 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.289558 s ] [ CPU TIME: 13.350445 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.290188 s ] [ CPU TIME: 13.395855 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.290767 s ] [ CPU TIME: 13.437803 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.321270 s ] [ CPU TIME: 15.597949 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.051899 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.344421 s ] [ CPU TIME: 17.250677 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.051899 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.345029 s ] [ CPU TIME: 17.294556 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 7401.05234909058 MB Number of AO integrals : 625474990 cpu time : 7829.37181000000 s wall time : 124.978992938995 s ( x 62.6455024631353 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 6.517509 GB ] [ VIRT MEM : 12.965759 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.870794 s ] [ CPU TIME: 8028.973732 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 6.523849 GB ] [ VIRT MEM : 12.982750 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.889650 s ] [ CPU TIME: 8030.325565 s ] <<<<< .. .. >>>>> [ RES MEM : 6.523849 GB ] [ VIRT MEM : 12.982750 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.890025 s ] [ CPU TIME: 8030.352548 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 6.531956 GB ] [ VIRT MEM : 12.984642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.667649 s ] [ CPU TIME: 8061.624472 s ] <<<<< .. .. >>>>> [ RES MEM : 6.531956 GB ] [ VIRT MEM : 12.984642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.667945 s ] [ CPU TIME: 8061.646264 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 6.535450 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.334987 s ] [ CPU TIME: 8248.006898 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 6.536572 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.344869 s ] [ CPU TIME: 8248.408294 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 6.537712 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.352067 s ] [ CPU TIME: 8248.702189 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 6.537712 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.352593 s ] [ CPU TIME: 8248.724368 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 6.537712 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.353116 s ] [ CPU TIME: 8248.745545 s ] <<<<< .. .. >>>>> [ RES MEM : 6.537720 GB ] [ VIRT MEM : 13.011997 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.353385 s ] [ CPU TIME: 8248.756618 s ] <<<<< .. Energy of the guess = -139.766107882912 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -152.8653405797 -13.0992326968 0.4527351376 0.0000000000 1 2 -153.4614134079 -0.5960728281 0.1555545894 0.0000000000 2 3 -153.6354861840 -0.1740727761 0.0190332366 0.0000000000 3 4 -153.6392892690 -0.0038030850 0.0050817128 0.0000000000 4 5 -153.6394456988 -0.0001564298 0.0014211191 0.0000000000 5 6 -153.6394572401 -0.0000115413 0.0005707722 0.0000000000 6 7 -153.6394585737 -0.0000013336 0.0001792229 0.0000000000 7 8 -153.6394589246 -0.0000003509 0.0001170654 0.0000000000 8 9 -153.6394590209 -0.0000000963 0.0001176525 0.5000000000 0 10 -153.6394590338 -0.0000000129 0.0000366950 0.2500000000 1 11 -153.6394590400 -0.0000000062 0.0000279041 0.1250000000 0 12 -153.6394590430 -0.0000000030 0.0000184419 0.0625000000 1 13 -153.6394590442 -0.0000000012 0.0000105880 0.0312500000 0 14 -153.6394590446 -0.0000000004 0.0000054339 0.0156250000 1 15 -153.6394590448 -0.0000000001 0.0000026232 0.0078125000 0 16 -153.6394590448 -0.0000000000 0.0000012317 0.0039062500 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 6.558571 GB ] [ VIRT MEM : 13.015907 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191.708100 s ] [ CPU TIME: 12033.147199 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.3212793141 2 -11.3212343608 3 -11.1916549700 4 -11.1916174746 5 -1.1793097720 6 -0.9036462893 7 -0.8572581541 8 -0.7526224559 9 -0.6662976282 10 -0.5567721432 11 -0.5424561376 12 -0.4993529267 13 -0.4805345097 14 -0.2236066823 15 0.0210281574 16 0.0297192556 17 0.0325697868 18 0.0391261849 19 0.0487504715 20 0.0963132567 21 0.1004598800 22 0.1095747812 23 0.1100499698 24 0.1156468766 25 0.1217935418 26 0.1226041096 27 0.1294825450 28 0.1296915227 29 0.1345349988 30 0.1434479128 31 0.1460142936 32 0.1643833802 33 0.2105551327 34 0.2188577697 35 0.2393590223 36 0.2575499784 37 0.2649830526 38 0.2750037538 39 0.2772769498 40 0.2810037305 41 0.2976748692 42 0.3108552609 43 0.3223192009 44 0.3244912804 45 0.3398185337 46 0.3458298365 47 0.3489606036 48 0.3541990076 49 0.3734433086 50 0.3928627229 51 0.3968538179 52 0.4014178599 53 0.4170019296 54 0.4205700706 55 0.4221160173 56 0.4501243362 57 0.4741677778 58 0.4759292520 59 0.4788256387 60 0.4818502439 61 0.4846663819 62 0.4973087285 63 0.5034169127 64 0.5144403426 65 0.5144683361 66 0.5243091334 67 0.5449524108 68 0.5519577511 69 0.5642294324 70 0.5725021088 71 0.5836365687 72 0.5999614325 73 0.6031655646 74 0.6559011384 75 0.6828901019 76 0.6919097889 77 0.6978484262 78 0.7213366069 79 0.7264847918 80 0.7306037807 81 0.7616940318 82 0.7646435858 83 0.7772410699 84 0.8079089076 85 0.8630447053 86 0.8726427774 87 0.8893603302 88 0.8987811536 89 0.9121200615 90 0.9164391934 91 0.9382169137 92 0.9417588662 93 0.9499919856 94 0.9537891517 95 0.9560596672 96 0.9636097641 97 0.9988842971 98 1.0117666328 99 1.0238414331 100 1.0386039253 101 1.0389364405 102 1.0472251550 103 1.0585387434 104 1.0740592997 105 1.1121276396 106 1.1123446000 107 1.1160357004 108 1.1205349195 109 1.1354790116 110 1.1474496691 111 1.1675163795 112 1.1876101004 113 1.1966672667 114 1.1984777948 115 1.2160020312 116 1.2586832351 117 1.2588992447 118 1.2604785587 119 1.2619265143 120 1.2826283433 121 1.3055054508 122 1.3201963210 123 1.3527753828 124 1.3831156950 125 1.4150086066 126 1.4306214975 127 1.4410974116 128 1.4489186090 129 1.4630822144 130 1.5151918499 131 1.5249220642 132 1.5279255619 133 1.5377884579 134 1.5939617326 135 1.6172499527 136 1.6449771569 137 1.6696055389 138 1.7070282168 139 1.7165303813 140 1.7262281614 141 1.7328404902 142 1.7906123350 143 1.8046951609 144 1.8213626581 145 1.8389345171 146 1.8476399257 147 1.8528530765 148 1.8585963034 149 1.9030185092 150 1.9483352109 151 1.9553222213 152 1.9593316019 153 1.9860654347 154 2.0027437226 155 2.0051389903 156 2.0390766861 157 2.0751368209 158 2.0821264314 159 2.0886079833 160 2.1084372828 161 2.1882883662 162 2.2121773131 163 2.2151573988 164 2.2693605838 165 2.2705214686 166 2.3536275460 167 2.3768986886 168 2.3982692025 169 2.4075367635 170 2.4175494720 171 2.6006607674 172 2.6157384045 173 2.6281046967 174 2.7693634098 175 2.8665049326 176 2.8723866946 177 2.8961208143 178 2.9680417073 179 3.1056970479 180 3.1307757096 181 3.1309000793 182 3.1873391118 183 3.2001972827 184 3.2144029535 185 3.2439868920 186 3.2518907408 187 3.2519906520 188 3.3053938606 189 3.3769526911 190 3.3931412087 191 3.3985226420 192 3.4548686196 193 3.4901404147 194 3.5178184001 195 3.5392053247 196 3.5587409331 197 3.5692858143 198 3.5742662948 199 3.5951945890 200 3.5990554724 201 3.6297288490 202 3.6447987761 203 3.7196466380 204 3.7323200785 205 3.7680746831 206 3.8042409508 207 3.8189239905 208 3.8311458309 209 3.8585962407 210 3.9201166752 211 3.9241528590 212 3.9318824594 213 3.9354513992 214 3.9556187711 215 3.9571932393 216 3.9612472036 217 4.0000831435 218 4.0492804783 219 4.0522464954 220 4.1124078223 221 4.1356889696 222 4.1709839308 223 4.1945507237 224 4.2162491058 225 4.2432360463 226 4.2504942985 227 4.2654339777 228 4.2986049574 229 4.3151094097 230 4.3762962473 231 4.3812327012 232 4.4713993850 233 4.5444020395 234 4.5673784732 235 4.5749518753 236 4.6092507231 237 4.6203327466 238 4.6756048333 239 4.6791869123 240 4.7518656754 241 4.7760150815 242 4.8109153133 243 4.8337846622 244 4.9295341331 245 4.9754335098 246 5.0023038765 247 5.0435978414 248 5.0648451439 249 5.0825705764 250 5.0979450915 251 5.1389569213 252 5.1497393434 253 5.3843253896 254 5.3930884117 255 5.4549292777 256 5.4782570641 257 5.5665671259 258 5.6682804195 259 5.6937245245 260 5.7908184636 261 5.9139056341 262 5.9173020880 263 5.9179367255 264 6.0087579042 265 6.2209766469 266 6.2835262552 267 6.2944640345 268 6.4411451112 269 6.8867722684 270 6.9427176278 271 7.1499239995 272 7.7113587530 273 14.9054763457 274 15.7696804011 275 17.1463819072 276 17.2406096891 ======== ================ .. >>>>> [ RES MEM : 6.559753 GB ] [ VIRT MEM : 13.019817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191.727019 s ] [ CPU TIME: 12033.789233 s ] <<<<< .. * SCF energy -153.6394590447866 .. >>>>> [ RES MEM : 6.559753 GB ] [ VIRT MEM : 13.019817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 192.351359 s ] [ CPU TIME: 12056.270804 s ] <<<<< .. Wall time: 0:03:19