Date: 05/03/2021 10:29:20 =============== 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_CASPT2 Task server running : tcp://172.28.0.48:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001237 s ] [ CPU TIME: 0.059633 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056962 s ] [ CPU TIME: 0.060705 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.075928 s ] [ CPU TIME: 0.061659 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.090086 s ] [ CPU TIME: 0.062588 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.090563 s ] [ CPU TIME: 0.062938 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.111034 s ] [ CPU TIME: 0.133412 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019547 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.119273 s ] [ CPU TIME: 0.498980 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.129842 s ] [ CPU TIME: 1.040293 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.133598 s ] [ CPU TIME: 1.263987 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.138030 s ] [ CPU TIME: 1.545249 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.154267 s ] [ CPU TIME: 2.614842 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019989 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.156905 s ] [ CPU TIME: 2.789279 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.159359 s ] [ CPU TIME: 2.951271 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.161546 s ] [ CPU TIME: 3.095304 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 -0.676938 -0.782757 C 6.000000 0.000000 -0.676938 0.782757 C 6.000000 0.000000 0.676938 0.782757 C 6.000000 0.000000 0.676938 -0.782757 H 1.000000 0.000000 -1.437981 -1.544163 H 1.000000 0.000000 -1.437981 1.544163 H 1.000000 0.000000 1.437981 1.544163 H 1.000000 0.000000 1.437981 -1.544163 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.173521 s ] [ CPU TIME: 3.902991 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.021450 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.193316 s ] [ CPU TIME: 5.238617 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.023205 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.195578 s ] [ CPU TIME: 5.391677 s ] <<<<< .. * mo_num 276 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.038628 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.366865 s ] [ CPU TIME: 17.120285 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.038628 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.367456 s ] [ CPU TIME: 17.162494 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.038628 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.368011 s ] [ CPU TIME: 17.200968 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.038628 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.402662 s ] [ CPU TIME: 19.276977 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.052814 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.423172 s ] [ CPU TIME: 20.055427 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.052814 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.423879 s ] [ CPU TIME: 20.105006 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 8071.41983795166 MB Number of AO integrals : 649613741 cpu time : 5360.32330100000 s wall time : 97.9948899745941 s ( x 54.7000287707829 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 6.791958 GB ] [ VIRT MEM : 13.630013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.194360 s ] [ CPU TIME: 5572.164038 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 6.798122 GB ] [ VIRT MEM : 13.647003 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.215798 s ] [ CPU TIME: 5573.110641 s ] <<<<< .. .. >>>>> [ RES MEM : 6.798122 GB ] [ VIRT MEM : 13.647003 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.216135 s ] [ CPU TIME: 5573.125703 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 6.805420 GB ] [ VIRT MEM : 13.648891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.934149 s ] [ CPU TIME: 5602.559958 s ] <<<<< .. .. >>>>> [ RES MEM : 6.805420 GB ] [ VIRT MEM : 13.648891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.934427 s ] [ CPU TIME: 5602.580560 s ] <<<<< .. * Nuclear repulsion energy 98.52346980695194 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 6.809147 GB ] [ VIRT MEM : 13.648891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104.707511 s ] [ CPU TIME: 5794.365425 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 6.809273 GB ] [ VIRT MEM : 13.648891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104.718918 s ] [ CPU TIME: 5794.782706 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 6.810455 GB ] [ VIRT MEM : 13.652802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104.726449 s ] [ CPU TIME: 5795.060528 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 6.810455 GB ] [ VIRT MEM : 13.652802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104.727097 s ] [ CPU TIME: 5795.084556 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 6.810455 GB ] [ VIRT MEM : 13.652802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104.727662 s ] [ CPU TIME: 5795.105342 s ] <<<<< .. .. >>>>> [ RES MEM : 6.810455 GB ] [ VIRT MEM : 13.676247 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104.727971 s ] [ CPU TIME: 5795.116650 s ] <<<<< .. Energy of the guess = -138.980052130164 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -152.6499099309 -13.6698578007 0.5138236091 0.0000000000 1 2 -153.5196191764 -0.8697092455 0.1666345147 0.0000000000 2 3 -153.6910432455 -0.1714240691 0.0211816709 0.0000000000 3 4 -153.6952542739 -0.0042110284 0.0041472599 0.0000000000 4 5 -153.6953967967 -0.0001425228 0.0007775771 0.0000000000 5 6 -153.6954000307 -0.0000032340 0.0002021575 0.0000000000 6 7 -153.6954002369 -0.0000002062 0.0001461091 0.0000000000 7 8 -153.6954002859 -0.0000000490 0.0001159830 0.0000000000 8 9 -153.6954002875 -0.0000000016 0.0001144540 0.0000000000 9 10 -153.6954002906 -0.0000000030 0.0001076077 0.0000000000 10 11 -153.6954003569 -0.0000000664 0.0000395584 0.0000000000 0 12 -153.6954003658 -0.0000000088 0.0000227262 0.0000000000 1 13 -153.6954003676 -0.0000000018 0.0000096029 0.0000000000 0 14 -153.6954003680 -0.0000000004 0.0000055887 0.0000000000 1 15 -153.6954003681 -0.0000000001 0.0000025650 0.0000000000 0 16 -153.6954003682 -0.0000000000 0.0000013952 0.0000000000 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 6.833988 GB ] [ VIRT MEM : 13.678310 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158.923133 s ] [ CPU TIME: 9280.251100 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2481396476 2 -11.2476640559 3 -11.2465965893 4 -11.2461154526 5 -1.1556598723 6 -0.9102076644 7 -0.8302965668 8 -0.7050701392 9 -0.6974781168 10 -0.5537283229 11 -0.5377623352 12 -0.4733249342 13 -0.4632418823 14 -0.2734568242 15 0.0310216578 16 0.0356272228 17 0.0369876048 18 0.0482257016 19 0.0599610158 20 0.0977173043 21 0.1012161928 22 0.1084733029 23 0.1131113287 24 0.1181082744 25 0.1184377674 26 0.1297062113 27 0.1311852403 28 0.1366375968 29 0.1390435144 30 0.1417662049 31 0.1421098460 32 0.1641876038 33 0.2099071524 34 0.2191755913 35 0.2428855331 36 0.2535505055 37 0.2657735058 38 0.2739644165 39 0.2784491184 40 0.2827986528 41 0.3002379031 42 0.3075393503 43 0.3310991107 44 0.3316504444 45 0.3401378821 46 0.3425087466 47 0.3427674626 48 0.3560512570 49 0.3691963243 50 0.3951025997 51 0.3980098094 52 0.4047514389 53 0.4082183125 54 0.4203409131 55 0.4203516782 56 0.4432337078 57 0.4524877796 58 0.4746454268 59 0.4877263254 60 0.4894457520 61 0.4894888446 62 0.4965878311 63 0.5038454814 64 0.5135332079 65 0.5161965288 66 0.5387921280 67 0.5391107403 68 0.5531710634 69 0.5701394187 70 0.5733283529 71 0.5834276978 72 0.6045689398 73 0.6058189651 74 0.6498207902 75 0.6541097618 76 0.7006324076 77 0.7245514135 78 0.7279561145 79 0.7361114838 80 0.7447488989 81 0.7556047711 82 0.7621150067 83 0.7783548842 84 0.8105646977 85 0.8478702896 86 0.8675814348 87 0.8971791372 88 0.9205252671 89 0.9250920949 90 0.9262814825 91 0.9341600606 92 0.9411229677 93 0.9418608370 94 0.9459512110 95 0.9499486446 96 0.9883522438 97 0.9964551722 98 1.0232131089 99 1.0360503540 100 1.0388621695 101 1.0440591689 102 1.0594952916 103 1.0595588164 104 1.0605126286 105 1.1115189944 106 1.1136005301 107 1.1171512034 108 1.1183471140 109 1.1378590662 110 1.1462636341 111 1.1749240856 112 1.1784561169 113 1.1935322686 114 1.1935342660 115 1.2348498282 116 1.2435422949 117 1.2564343687 118 1.2592679693 119 1.2606263944 120 1.2751139944 121 1.2874346035 122 1.3388970100 123 1.3607298388 124 1.3830303008 125 1.4126239028 126 1.4168715528 127 1.4248818088 128 1.4449928376 129 1.4669090833 130 1.4871134900 131 1.5283917799 132 1.5437584123 133 1.5564891277 134 1.5787593372 135 1.6270171834 136 1.6372680156 137 1.6813993302 138 1.7027112648 139 1.7131573757 140 1.7364886167 141 1.7418191435 142 1.7952204846 143 1.8079135946 144 1.8152680160 145 1.8167409090 146 1.8485271415 147 1.8510588991 148 1.8811695737 149 1.9178108279 150 1.9209010562 151 1.9532634588 152 1.9769164215 153 1.9774339204 154 1.9923028612 155 1.9948040139 156 2.0594245315 157 2.0673867516 158 2.0772831098 159 2.0939180894 160 2.1029015924 161 2.1647611717 162 2.1892488151 163 2.2327147683 164 2.2488235248 165 2.2775516284 166 2.3402230166 167 2.3610555986 168 2.3792045854 169 2.3918073987 170 2.4187464914 171 2.4553713551 172 2.6325027421 173 2.7488868760 174 2.7712400359 175 2.8163475312 176 2.9705877593 177 2.9919962466 178 2.9976989724 179 3.0986515220 180 3.1288991583 181 3.1565489661 182 3.1949837161 183 3.2111993312 184 3.2121261484 185 3.2231901466 186 3.2654335072 187 3.3044359593 188 3.3175166958 189 3.3379637532 190 3.3558951772 191 3.4484129688 192 3.4709554271 193 3.5140731271 194 3.5200216802 195 3.5259647605 196 3.5400065466 197 3.5513881333 198 3.5780471895 199 3.5843385677 200 3.6116846837 201 3.6345546269 202 3.6472226877 203 3.7008269437 204 3.7301224663 205 3.7800579853 206 3.7872191274 207 3.7918992583 208 3.7952508227 209 3.8518931878 210 3.8900626254 211 3.8910192318 212 3.9154098464 213 3.9225039520 214 3.9477323845 215 3.9919042139 216 4.0480572898 217 4.0578217656 218 4.0670329902 219 4.0773037754 220 4.0893558413 221 4.1204831679 222 4.1795816773 223 4.1815675336 224 4.1939193340 225 4.2009863902 226 4.2031611393 227 4.2829261000 228 4.3101736706 229 4.3389331526 230 4.3624618818 231 4.3709269866 232 4.4603277791 233 4.4991103576 234 4.5626169091 235 4.5802334516 236 4.6146632964 237 4.6256377397 238 4.6260313697 239 4.6306481152 240 4.6773609730 241 4.8005345054 242 4.8409434647 243 4.8969049729 244 4.9113109688 245 5.0144341571 246 5.0258846940 247 5.0447122480 248 5.0643683385 249 5.0784767773 250 5.1274536340 251 5.1412913021 252 5.1854121894 253 5.2626849058 254 5.3853037900 255 5.4851421670 256 5.4990030262 257 5.5218547494 258 5.6754549119 259 5.7105050741 260 5.7370577621 261 5.7520656070 262 5.8249697209 263 6.0333829701 264 6.0929518431 265 6.0974989520 266 6.1802347604 267 6.3850260062 268 6.4024575664 269 6.7630026928 270 6.9423571127 271 6.9740536319 272 7.6899406503 273 14.7527989054 274 16.9960126220 275 17.2679936604 276 17.4142548519 ======== ================ .. >>>>> [ RES MEM : 6.834621 GB ] [ VIRT MEM : 13.678310 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158.942395 s ] [ CPU TIME: 9281.634137 s ] <<<<< .. * SCF energy -153.6954003681691 .. >>>>> [ RES MEM : 6.834637 GB ] [ VIRT MEM : 13.678310 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.556434 s ] [ CPU TIME: 9307.173644 s ] <<<<< .. Wall time: 0:02:43