Date: 03/11/2020 15:21:54 =============== Quantum Package =============== Git Commit: Fixed NaN bug in DIIS Git Date : Wed Sep 2 18:48:45 2020 +0200 Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : benzene Task server running : tcp://172.28.0.231:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001222 s ] [ CPU TIME: 0.053478 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.028502 s ] [ CPU TIME: 0.054464 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.043436 s ] [ CPU TIME: 0.055204 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.063537 s ] [ CPU TIME: 0.056036 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064147 s ] [ CPU TIME: 0.056484 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.153883 s ] [ CPU TIME: 1.555666 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.160924 s ] [ CPU TIME: 1.868184 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.167432 s ] [ CPU TIME: 2.193672 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.171262 s ] [ CPU TIME: 2.425865 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.176158 s ] [ CPU TIME: 2.755127 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.188815 s ] [ CPU TIME: 3.651759 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.191829 s ] [ CPU TIME: 3.865807 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.195268 s ] [ CPU TIME: 4.109994 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.198043 s ] [ CPU TIME: 4.304521 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.392503 0.000000 C 6.000000 -1.205943 0.696252 0.000000 C 6.000000 -1.205943 -0.696252 0.000000 C 6.000000 0.000000 -1.392503 0.000000 C 6.000000 1.205943 -0.696252 0.000000 C 6.000000 1.205943 0.696252 0.000000 H 1.000000 -2.141717 1.236521 0.000000 H 1.000000 -2.141717 -1.236521 0.000000 H 1.000000 0.000000 -2.473042 0.000000 H 1.000000 2.141717 -1.236521 0.000000 H 1.000000 2.141717 1.236521 0.000000 H 1.000000 0.000000 2.473042 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.210012 s ] [ CPU TIME: 5.159909 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.021179 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.239470 s ] [ CPU TIME: 7.267663 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.022682 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.241728 s ] [ CPU TIME: 7.428787 s ] <<<<< .. * mo_num 264 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.391458 s ] [ CPU TIME: 18.020271 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.392267 s ] [ CPU TIME: 18.077686 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.393085 s ] [ CPU TIME: 18.135586 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.434909 s ] [ CPU TIME: 21.097590 s ] <<<<< .. AO map initialized : 1019283825 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.047028 GB ] [ VIRT MEM : 5.067822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.451549 s ] [ CPU TIME: 21.880449 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.047028 GB ] [ VIRT MEM : 5.067822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.452423 s ] [ CPU TIME: 21.942335 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 5633.37448883057 MB Number of AO integrals : 478282218 cpu time : 7578.43018200000 s wall time : 114.611888885498 s ( x 66.1225485042931 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 5.051048 GB ] [ VIRT MEM : 11.140545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 116.964030 s ] [ CPU TIME: 7736.640958 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 5.057434 GB ] [ VIRT MEM : 11.158730 GB ] <<<<< .. .. >>>>> [ WALL TIME: 116.984115 s ] [ CPU TIME: 7738.081753 s ] <<<<< .. .. >>>>> [ RES MEM : 5.057434 GB ] [ VIRT MEM : 11.158730 GB ] <<<<< .. .. >>>>> [ WALL TIME: 116.984609 s ] [ CPU TIME: 7738.117724 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 5.061401 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< .. .. >>>>> [ WALL TIME: 117.592162 s ] [ CPU TIME: 7768.436540 s ] <<<<< .. .. >>>>> [ RES MEM : 5.061401 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< .. .. >>>>> [ WALL TIME: 117.592522 s ] [ CPU TIME: 7768.463044 s ] <<<<< .. * Nuclear repulsion energy 203.8798189745396 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 5.066101 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.499895 s ] [ CPU TIME: 7905.445325 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 5.067211 GB ] [ VIRT MEM : 11.161465 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.509589 s ] [ CPU TIME: 7906.141574 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.516871 s ] [ CPU TIME: 7906.664166 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.517689 s ] [ CPU TIME: 7906.722337 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.518502 s ] [ CPU TIME: 7906.781098 s ] <<<<< .. .. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.184914 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.518914 s ] [ CPU TIME: 7906.810404 s ] <<<<< .. Energy of the guess = -207.129124433699 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -229.7945713789 -22.6654469452 0.3952305151 0.0000000000 1 2 -230.5862277047 -0.7916563258 0.2361342087 0.0000000000 2 3 -230.7715284233 -0.1853007186 0.0389809207 0.0000000000 3 4 -230.7793288423 -0.0078004190 0.0086808963 0.0000000000 4 5 -230.7796953547 -0.0003665124 0.0010829777 0.0000000000 5 6 -230.7797019874 -0.0000066326 0.0004523693 0.0000000000 6 7 -230.7797023470 -0.0000003596 0.0003456573 0.0000000000 7 8 -230.7797024269 -0.0000000799 0.0003205321 0.0000000000 8 9 -230.7797027853 -0.0000003585 0.0003414669 0.5000000000 0 10 -230.7797028671 -0.0000000817 0.0000801771 0.2500000000 1 11 -230.7797029111 -0.0000000440 0.0000539393 0.1250000000 0 12 -230.7797029298 -0.0000000187 0.0000295029 0.0625000000 1 13 -230.7797029356 -0.0000000059 0.0000143004 0.0312500000 0 14 -230.7797029371 -0.0000000015 0.0000072976 0.0156250000 1 15 -230.7797029374 -0.0000000003 0.0000036169 0.0078125000 0 16 -230.7797029375 -0.0000000001 0.0000017613 0.0039062500 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 5.086002 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.469305 s ] [ CPU TIME: 10864.537109 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2334498544 2 -11.2328717237 3 -11.2328716476 4 -11.2316222580 5 -11.2316221820 6 -11.2310108745 7 -1.1489717318 8 -1.0132543397 9 -1.0132541877 10 -0.8226525965 11 -0.8226525862 12 -0.7084953356 13 -0.6426704965 14 -0.6175802952 15 -0.5865782796 16 -0.5865780733 17 -0.5012976681 18 -0.4932256763 19 -0.4932256368 20 -0.3354346150 21 -0.3354340963 22 0.1289416047 23 0.1289419152 24 0.1461534229 25 0.1700034803 26 0.1700035618 27 0.2016833052 28 0.2016833412 29 0.2221599636 30 0.3313595974 31 0.3602680286 32 0.3602680377 33 0.3942651234 34 0.4176125467 35 0.4199327523 36 0.4199327931 37 0.4313846989 38 0.4744721982 39 0.4744722460 40 0.5092924564 41 0.5217644194 42 0.5217645066 43 0.5544563294 44 0.5736791918 45 0.5736792158 46 0.5903612422 47 0.5903613032 48 0.5955134776 49 0.5955135975 50 0.6247103240 51 0.6421874660 52 0.6421875852 53 0.6428530595 54 0.6435673620 55 0.6685024663 56 0.7030271013 57 0.7274459712 58 0.7274460428 59 0.7501939305 60 0.7501939914 61 0.8444457781 62 0.8607738988 63 0.8607740448 64 0.9070050280 65 0.9070051060 66 0.9539363106 67 0.9591842289 68 0.9591842572 69 1.0017787399 70 1.0097684455 71 1.0320378473 72 1.0320378691 73 1.0840972809 74 1.1232143899 75 1.1322782006 76 1.2140960237 77 1.2196008848 78 1.2196009256 79 1.2296034317 80 1.2296035225 81 1.2956578023 82 1.2956579246 83 1.3137102405 84 1.3137102804 85 1.3143581402 86 1.3799845613 87 1.3799846363 88 1.4827832010 89 1.4945095895 90 1.5108958785 91 1.5108959298 92 1.5114058027 93 1.5114058410 94 1.5134965029 95 1.5134966004 96 1.5937466314 97 1.5937467521 98 1.6068781873 99 1.6068781908 100 1.6189109785 101 1.6189111300 102 1.6237025544 103 1.7325520332 104 1.7325521917 105 1.7419734108 106 1.7689422430 107 1.8120237423 108 1.8926505944 109 2.0907255206 110 2.1879398515 111 2.1879398793 112 2.2251340474 113 2.2956933509 114 2.2956934105 115 2.3340617397 116 2.3558637764 117 2.4444034358 118 2.4444035815 119 2.4661073357 120 2.4769257867 121 2.4769258341 122 2.5395334568 123 2.5395335832 124 2.6056303343 125 2.6633194619 126 2.7422779476 127 2.7422780261 128 2.7751156750 129 2.7751158686 130 2.7988456802 131 2.8471635063 132 2.9103193346 133 2.9103193685 134 2.9354154675 135 2.9518408312 136 2.9518408921 137 2.9912482658 138 3.0074054897 139 3.0074056003 140 3.0301715271 141 3.0301716075 142 3.0642160503 143 3.0642162688 144 3.0836918469 145 3.1079229093 146 3.1649185503 147 3.1649186261 148 3.2285966169 149 3.2286826677 150 3.2286827699 151 3.3015165609 152 3.3015166411 153 3.3240643171 154 3.3240643676 155 3.3434286115 156 3.3794342193 157 3.3794343469 158 3.3856556402 159 3.3856557303 160 3.3894361836 161 3.4112437364 162 3.4112437549 163 3.4299393422 164 3.4427976790 165 3.4427977241 166 3.4542239401 167 3.4578244657 168 3.5056771885 169 3.6139545291 170 3.6139546134 171 3.6186614844 172 3.6630029652 173 3.6699414488 174 3.6699416074 175 3.6913787020 176 3.6913788058 177 3.7126297081 178 3.7126297825 179 3.7147026253 180 3.7147026872 181 3.7773839755 182 3.9102346534 183 3.9102346827 184 3.9191659591 185 3.9258784531 186 4.0614158706 187 4.0662108724 188 4.1052190587 189 4.1052191276 190 4.1119916656 191 4.1119916737 192 4.1182068739 193 4.1295521711 194 4.1393003139 195 4.1393004089 196 4.1399502799 197 4.1741867854 198 4.1741867886 199 4.1842037684 200 4.2103275028 201 4.2103276318 202 4.3327411212 203 4.3327411574 204 4.3790350941 205 4.4210380059 206 4.4314295955 207 4.4314297022 208 4.4683880326 209 4.4683881581 210 4.4929690085 211 4.5010342271 212 4.5148195363 213 4.5421004769 214 4.5421004915 215 4.5786738344 216 4.6696021840 217 4.6696022868 218 4.6776986730 219 4.6776987759 220 4.6813939496 221 4.6813939557 222 4.6876557571 223 4.6876558212 224 4.8898347928 225 4.9028885193 226 4.9028885726 227 5.0012873930 228 5.0682853333 229 5.0692219120 230 5.0692219131 231 5.1142309056 232 5.1142309392 233 5.1269318979 234 5.1269320688 235 5.1801755895 236 5.2731650460 237 5.3284716287 238 5.3790353429 239 5.3834976277 240 5.3834978275 241 5.3882831872 242 5.4281986479 243 5.4281987004 244 5.5410379789 245 5.5410380638 246 5.7460833144 247 5.7460833438 248 5.8263885795 249 6.0814802634 250 6.0814802688 251 6.1055731090 252 6.2798025629 253 6.2798026402 254 6.3781513005 255 6.5298509102 256 6.5298509340 257 6.8710328340 258 7.3493880341 259 9.4661543343 260 13.1055579714 261 13.1055581011 262 13.6327598910 263 13.6327599828 264 16.2678475625 ======== ================ .. >>>>> [ RES MEM : 5.086624 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.493027 s ] [ CPU TIME: 10866.241130 s ] <<<<< .. * SCF energy -230.7797029374861 .. >>>>> [ RES MEM : 5.086632 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.986903 s ] [ CPU TIME: 10894.762006 s ] <<<<< .. Wall time: 0:03:02