Date: 08/02/2021 10:25:06 =============== 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_D2h Task server running : tcp://172.28.1.32:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000861 s ] [ CPU TIME: 0.062314 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002522 s ] [ CPU TIME: 0.063224 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.003886 s ] [ CPU TIME: 0.064049 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.005770 s ] [ CPU TIME: 0.064834 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.006254 s ] [ CPU TIME: 0.065173 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.020006 s ] [ CPU TIME: 0.162292 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064306 s ] [ CPU TIME: 2.918482 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019604 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.107532 s ] [ CPU TIME: 5.782600 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.135378 s ] [ CPU TIME: 7.703152 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.164194 s ] [ CPU TIME: 9.713145 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.185149 s ] [ CPU TIME: 11.176821 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019947 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.203158 s ] [ CPU TIME: 12.441635 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.212178 s ] [ CPU TIME: 13.069607 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.214340 s ] [ CPU TIME: 13.218296 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 -0.782486 -0.672080 0.000000 C 6.000000 0.782486 -0.672080 0.000000 C 6.000000 -0.782486 0.672080 0.000000 C 6.000000 0.782486 0.672080 0.000000 H 1.000000 -1.542278 -1.434041 0.000000 H 1.000000 1.542278 -1.434041 0.000000 H 1.000000 -1.542278 1.434041 0.000000 H 1.000000 1.542278 1.434041 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.226430 s ] [ CPU TIME: 14.068679 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.021431 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.247143 s ] [ CPU TIME: 15.525025 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.023190 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.249261 s ] [ CPU TIME: 15.674783 s ] <<<<< .. * mo_num 276 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.038708 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.374256 s ] [ CPU TIME: 24.368183 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.038708 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.374879 s ] [ CPU TIME: 24.411533 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.038708 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.375490 s ] [ CPU TIME: 24.454659 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.038708 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.377260 s ] [ CPU TIME: 24.576478 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.052246 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.398071 s ] [ CPU TIME: 26.019695 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.052490 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.398783 s ] [ CPU TIME: 26.070161 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 7839.16673469543 MB Number of AO integrals : 649659961 cpu time : 7954.78536400000 s wall time : 127.156939029694 s ( x 62.5587987938464 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 6.785244 GB ] [ VIRT MEM : 13.395485 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.176358 s ] [ CPU TIME: 8168.746496 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 6.791454 GB ] [ VIRT MEM : 13.416386 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.196064 s ] [ CPU TIME: 8170.139207 s ] <<<<< .. .. >>>>> [ RES MEM : 6.791454 GB ] [ VIRT MEM : 13.416386 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.196439 s ] [ CPU TIME: 8170.166144 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 6.798576 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.850658 s ] [ CPU TIME: 8198.612804 s ] <<<<< .. .. >>>>> [ RES MEM : 6.798576 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.850957 s ] [ CPU TIME: 8198.634292 s ] <<<<< .. * Nuclear repulsion energy 98.83857163661575 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 6.802353 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.780645 s ] [ CPU TIME: 8391.322551 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 6.802498 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.790486 s ] [ CPU TIME: 8391.670683 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 6.803547 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.797772 s ] [ CPU TIME: 8391.932330 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 6.803547 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.798367 s ] [ CPU TIME: 8391.953704 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 6.803547 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.798969 s ] [ CPU TIME: 8391.975177 s ] <<<<< .. .. >>>>> [ RES MEM : 6.803547 GB ] [ VIRT MEM : 13.445633 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.799267 s ] [ CPU TIME: 8391.985986 s ] <<<<< .. Energy of the guess = -138.866033271824 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -152.6338702645 -13.7678369927 0.5073337574 0.0000000000 1 2 -153.5182735708 -0.8844033063 0.1676351296 0.0000000000 2 3 -153.6925054672 -0.1742318964 0.0212044420 0.0000000000 3 4 -153.6967681208 -0.0042626536 0.0041991025 0.0000000000 4 5 -153.6969132985 -0.0001451777 0.0007856216 0.0000000000 5 6 -153.6969166457 -0.0000033472 0.0002052626 0.0000000000 6 7 -153.6969168561 -0.0000002105 0.0001450654 0.0000000000 7 8 -153.6969169080 -0.0000000518 0.0001136963 0.0000000000 8 9 -153.6969169096 -0.0000000016 0.0001122246 0.0000000000 9 10 -153.6969169128 -0.0000000032 0.0001047885 0.0000000000 10 11 -153.6969169778 -0.0000000650 0.0000388251 0.0000000000 0 12 -153.6969169864 -0.0000000085 0.0000223048 0.0000000000 1 13 -153.6969169881 -0.0000000018 0.0000094731 0.0000000000 0 14 -153.6969169886 -0.0000000004 0.0000054988 0.0000000000 1 15 -153.6969169887 -0.0000000001 0.0000025280 0.0000000000 0 16 -153.6969169887 -0.0000000000 0.0000013761 0.0000000000 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 6.827343 GB ] [ VIRT MEM : 13.447697 GB ] <<<<< .. .. >>>>> [ WALL TIME: 188.923344 s ] [ CPU TIME: 11893.750213 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2460109320 2 -11.2455333228 3 -11.2443899430 4 -11.2439083127 5 -1.1590198993 6 -0.9129405579 7 -0.8289431343 8 -0.7039360821 9 -0.6981604857 10 -0.5556935537 11 -0.5394438678 12 -0.4756103243 13 -0.4603117856 14 -0.2756273917 15 0.0310394387 16 0.0356345206 17 0.0370091339 18 0.0482620306 19 0.0615647772 20 0.0975066395 21 0.1011952371 22 0.1085496192 23 0.1132010893 24 0.1179449084 25 0.1183195302 26 0.1298475591 27 0.1312849664 28 0.1374001348 29 0.1390505819 30 0.1417884720 31 0.1421717857 32 0.1642899970 33 0.2098584021 34 0.2197976445 35 0.2447383651 36 0.2536110898 37 0.2658878520 38 0.2741690352 39 0.2790669119 40 0.2827884421 41 0.3000609983 42 0.3079732161 43 0.3310684869 44 0.3315719510 45 0.3406205985 46 0.3425203673 47 0.3431692928 48 0.3562771105 49 0.3699915760 50 0.3952067674 51 0.3981612298 52 0.4047569311 53 0.4082351011 54 0.4209828656 55 0.4212876431 56 0.4432887733 57 0.4528231879 58 0.4745170045 59 0.4884107852 60 0.4896250003 61 0.4904208499 62 0.4970702852 63 0.5047387627 64 0.5134734743 65 0.5165800553 66 0.5406595399 67 0.5421223596 68 0.5534153050 69 0.5694914070 70 0.5732116702 71 0.5835852477 72 0.6055475250 73 0.6060131494 74 0.6504990650 75 0.6534071535 76 0.7011380377 77 0.7243284794 78 0.7291671881 79 0.7369818090 80 0.7450654866 81 0.7555071043 82 0.7620449523 83 0.7806121372 84 0.8099064861 85 0.8476308838 86 0.8683921219 87 0.8972626158 88 0.9205823448 89 0.9265448389 90 0.9309681210 91 0.9331782320 92 0.9418986176 93 0.9424717993 94 0.9458515026 95 0.9512934277 96 0.9881820442 97 1.0011434463 98 1.0251071103 99 1.0366570861 100 1.0389121730 101 1.0453307516 102 1.0593573021 103 1.0601943722 104 1.0607848956 105 1.1124267855 106 1.1144281316 107 1.1180682020 108 1.1184187766 109 1.1381679761 110 1.1468668432 111 1.1747418282 112 1.1790935457 113 1.1931089218 114 1.1942259409 115 1.2359553629 116 1.2447571903 117 1.2593213973 118 1.2596322793 119 1.2621279970 120 1.2769118356 121 1.2890490702 122 1.3421481873 123 1.3629320248 124 1.3845305704 125 1.4153075849 126 1.4185455568 127 1.4268516445 128 1.4473291026 129 1.4699297575 130 1.4897973475 131 1.5317677987 132 1.5447059961 133 1.5590195256 134 1.5807462045 135 1.6289916219 136 1.6379553047 137 1.6827293083 138 1.7038335398 139 1.7140416592 140 1.7359023503 141 1.7457061458 142 1.7960631189 143 1.8097705380 144 1.8180478982 145 1.8188567701 146 1.8511140735 147 1.8519902398 148 1.8843203384 149 1.9186546640 150 1.9216836106 151 1.9549694210 152 1.9799621275 153 1.9805139910 154 1.9927706426 155 1.9978847882 156 2.0598767460 157 2.0677756850 158 2.0786578608 159 2.0963804117 160 2.1076556176 161 2.1624529692 162 2.1928299053 163 2.2320507553 164 2.2491921616 165 2.2782759320 166 2.3410888515 167 2.3631013870 168 2.3791110954 169 2.3952648558 170 2.4189625917 171 2.4600755694 172 2.6384568112 173 2.7496249602 174 2.7720700068 175 2.8184951074 176 2.9760928669 177 2.9910136717 178 3.0060457588 179 3.0993361145 180 3.1275243744 181 3.1522823211 182 3.2007349932 183 3.2104732846 184 3.2123500605 185 3.2276108651 186 3.2711709868 187 3.3077633137 188 3.3232025720 189 3.3360309421 190 3.3586977642 191 3.4507289875 192 3.4764927669 193 3.5157198171 194 3.5203965510 195 3.5303947132 196 3.5397929633 197 3.5535479990 198 3.5792081174 199 3.5863553023 200 3.6150592590 201 3.6406707075 202 3.6524217865 203 3.7006354241 204 3.7426731222 205 3.7820371885 206 3.7903732217 207 3.7969271084 208 3.7980029218 209 3.8534560570 210 3.8898779176 211 3.8948314339 212 3.9176230778 213 3.9240701055 214 3.9518327168 215 3.9950609397 216 4.0524747994 217 4.0679638727 218 4.0756713719 219 4.0827420719 220 4.0933583859 221 4.1231116729 222 4.1822109189 223 4.1906681516 224 4.1997146382 225 4.2072941366 226 4.2079922410 227 4.2929512462 228 4.3157371246 229 4.3402333663 230 4.3695731828 231 4.3792035313 232 4.4659196253 233 4.5044388278 234 4.5678851558 235 4.5820862213 236 4.6273252563 237 4.6281362504 238 4.6376967129 239 4.6417017265 240 4.6829690940 241 4.8121610958 242 4.8420437720 243 4.9099703368 244 4.9112727276 245 5.0220797174 246 5.0292522025 247 5.0571537846 248 5.0749486295 249 5.0829800757 250 5.1353131902 251 5.1445718831 252 5.2033484079 253 5.2596322987 254 5.3927679543 255 5.4932528858 256 5.4994674255 257 5.5325781128 258 5.6923153119 259 5.7065785650 260 5.7455578568 261 5.7659823024 262 5.8383926447 263 6.0453529817 264 6.1020299082 265 6.1169000682 266 6.1943949038 267 6.4011176427 268 6.4018046272 269 6.7713322670 270 6.9557394222 271 6.9843777969 272 7.7069756184 273 14.8032558117 274 17.0745460871 275 17.5399868773 276 17.5742529832 ======== ================ .. >>>>> [ RES MEM : 6.827957 GB ] [ VIRT MEM : 13.451607 GB ] <<<<< .. .. >>>>> [ WALL TIME: 188.942541 s ] [ CPU TIME: 11895.128528 s ] <<<<< .. * SCF energy -153.6969169886970 .. >>>>> [ RES MEM : 6.827957 GB ] [ VIRT MEM : 13.451607 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189.631664 s ] [ CPU TIME: 11927.086564 s ] <<<<< .. Wall time: 0:03:11