Date: 19/02/2021 03:25:49 =============== 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://172.28.1.8:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.020717 s ] [ CPU TIME: 0.058305 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.050658 s ] [ CPU TIME: 0.059113 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.059885 s ] [ CPU TIME: 0.059883 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.078241 s ] [ CPU TIME: 0.060944 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.078649 s ] [ CPU TIME: 0.061277 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.136585 s ] [ CPU TIME: 1.501827 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.143801 s ] [ CPU TIME: 1.807996 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.150768 s ] [ CPU TIME: 2.141953 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.154677 s ] [ CPU TIME: 2.368842 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.159441 s ] [ CPU TIME: 2.679808 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.168632 s ] [ CPU TIME: 3.303735 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.170899 s ] [ CPU TIME: 3.458051 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.173252 s ] [ CPU TIME: 3.618111 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.175688 s ] [ CPU TIME: 3.782786 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 : 0.019997 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.187457 s ] [ CPU TIME: 4.592174 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.021481 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.210474 s ] [ CPU TIME: 6.167710 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.023235 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.213007 s ] [ CPU TIME: 6.342033 s ] <<<<< .. * mo_num 276 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.361420 s ] [ CPU TIME: 16.554341 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.362093 s ] [ CPU TIME: 16.601380 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.362713 s ] [ CPU TIME: 16.644271 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.391446 s ] [ CPU TIME: 18.622387 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.052147 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.414224 s ] [ CPU TIME: 20.131688 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.052391 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.414945 s ] [ CPU TIME: 20.182349 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 : 7977.83944800000 s wall time : 127.342496871948 s ( x 62.6486808722015 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 6.785419 GB ] [ VIRT MEM : 13.391880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.310750 s ] [ CPU TIME: 8181.231031 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 6.791813 GB ] [ VIRT MEM : 13.412781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.330412 s ] [ CPU TIME: 8182.640780 s ] <<<<< .. .. >>>>> [ RES MEM : 6.791813 GB ] [ VIRT MEM : 13.412781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.330832 s ] [ CPU TIME: 8182.671414 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 6.798595 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.008289 s ] [ CPU TIME: 8215.856985 s ] <<<<< .. .. >>>>> [ RES MEM : 6.798595 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.008580 s ] [ CPU TIME: 8215.877971 s ] <<<<< .. * Nuclear repulsion energy 98.83857163661575 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 6.802402 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.754782 s ] [ CPU TIME: 8408.080180 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 6.803436 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.764971 s ] [ CPU TIME: 8408.457065 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.422493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.772347 s ] [ CPU TIME: 8408.735728 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.422493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.772886 s ] [ CPU TIME: 8408.756203 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.422493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.773479 s ] [ CPU TIME: 8408.778566 s ] <<<<< .. .. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.445938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.773750 s ] [ CPU TIME: 8408.788794 s ] <<<<< .. Energy of the guess = -138.866033271823 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -152.6338702645 -13.7678369927 0.5073337574 0.0000000000 1 2 -153.5182735708 -0.8844033063 0.1676351294 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 : 6.828217 GB ] [ VIRT MEM : 13.448002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187.807685 s ] [ CPU TIME: 11898.601208 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 0.0482620305 19 0.0615647772 20 0.0975066395 21 0.1011952371 22 0.1085496192 23 0.1132010892 24 0.1179449084 25 0.1183195302 26 0.1298475591 27 0.1312849658 28 0.1374001348 29 0.1390505819 30 0.1417884720 31 0.1421717857 32 0.1642899971 33 0.2098584021 34 0.2197976445 35 0.2447383651 36 0.2536110898 37 0.2658878520 38 0.2741690338 39 0.2790669119 40 0.2827884421 41 0.3000609983 42 0.3079732162 43 0.3310684869 44 0.3315719510 45 0.3406205985 46 0.3425203673 47 0.3431692928 48 0.3562771105 49 0.3699915760 50 0.3952067673 51 0.3981612298 52 0.4047569310 53 0.4082351011 54 0.4209828656 55 0.4212876431 56 0.4432887733 57 0.4528231879 58 0.4745170045 59 0.4884107851 60 0.4896250003 61 0.4904208494 62 0.4970702852 63 0.5047387629 64 0.5134734743 65 0.5165800553 66 0.5406595398 67 0.5421223596 68 0.5534153051 69 0.5694914071 70 0.5732116694 71 0.5835852477 72 0.6055475250 73 0.6060131511 74 0.6504990651 75 0.6534071534 76 0.7011380377 77 0.7243284794 78 0.7291671881 79 0.7369818077 80 0.7450654867 81 0.7555071042 82 0.7620449523 83 0.7806121372 84 0.8099064860 85 0.8476308837 86 0.8683921219 87 0.8972626158 88 0.9205823448 89 0.9265448389 90 0.9309681211 91 0.9331782320 92 0.9418986176 93 0.9424717993 94 0.9458515025 95 0.9512934278 96 0.9881820442 97 1.0011434467 98 1.0251071103 99 1.0366570861 100 1.0389121730 101 1.0453307516 102 1.0593573021 103 1.0601943725 104 1.0607848973 105 1.1124267855 106 1.1144281316 107 1.1180682020 108 1.1184187766 109 1.1381679761 110 1.1468668432 111 1.1747418281 112 1.1790935456 113 1.1931089217 114 1.1942259409 115 1.2359553629 116 1.2447571903 117 1.2593213973 118 1.2596322792 119 1.2621279970 120 1.2769118357 121 1.2890490706 122 1.3421481880 123 1.3629320248 124 1.3845305692 125 1.4153075849 126 1.4185455568 127 1.4268516444 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 1.6827293084 138 1.7038335398 139 1.7140416592 140 1.7359023502 141 1.7457061458 142 1.7960631189 143 1.8097705380 144 1.8180478982 145 1.8188567701 146 1.8511140735 147 1.8519902399 148 1.8843203384 149 1.9186546640 150 1.9216836106 151 1.9549694209 152 1.9799621275 153 1.9805139910 154 1.9927706444 155 1.9978847883 156 2.0598767458 157 2.0677756850 158 2.0786578608 159 2.0963804121 160 2.1076556187 161 2.1624529692 162 2.1928299053 163 2.2320507553 164 2.2491921616 165 2.2782759321 166 2.3410888515 167 2.3631013869 168 2.3791110955 169 2.3952648558 170 2.4189625918 171 2.4600755694 172 2.6384568111 173 2.7496249602 174 2.7720700068 175 2.8184951073 176 2.9760928668 177 2.9910136717 178 3.0060457587 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 3.4764927670 193 3.5157198171 194 3.5203965510 195 3.5303947132 196 3.5397929632 197 3.5535479990 198 3.5792081174 199 3.5863553023 200 3.6150592590 201 3.6406707075 202 3.6524217865 203 3.7006354241 204 3.7426731221 205 3.7820371885 206 3.7903732217 207 3.7969271084 208 3.7980029218 209 3.8534560570 210 3.8898779176 211 3.8948314342 212 3.9176230778 213 3.9240701055 214 3.9518327168 215 3.9950609397 216 4.0524747993 217 4.0679638727 218 4.0756713719 219 4.0827420719 220 4.0933583861 221 4.1231116728 222 4.1822109189 223 4.1906681516 224 4.1997146385 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 4.5678851559 235 4.5820862214 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 5.0749486296 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 5.6923153118 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 6.4011176428 268 6.4018046272 269 6.7713322670 270 6.9557394222 271 6.9843777969 272 7.7069756186 273 14.8032558117 274 17.0745460871 275 17.5399868772 276 17.5742529832 ======== ================ .. >>>>> [ RES MEM : 6.828831 GB ] [ VIRT MEM : 13.448002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187.826903 s ] [ CPU TIME: 11899.961666 s ] <<<<< .. * SCF energy -153.6969169886976 .. >>>>> [ RES MEM : 6.828831 GB ] [ VIRT MEM : 13.448002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 188.431466 s ] [ CPU TIME: 11928.366701 s ] <<<<< .. Wall time: 0:03:13