Date: 28/10/2020 11:09:58 =============== 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 : imidazole Task server running : tcp://172.28.1.29:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.032184 s ] [ CPU TIME: 0.037595 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.049225 s ] [ CPU TIME: 0.038600 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.052070 s ] [ CPU TIME: 0.039517 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056203 s ] [ CPU TIME: 0.040666 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056830 s ] [ CPU TIME: 0.041098 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010841 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.078170 s ] [ CPU TIME: 0.120257 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.107462 s ] [ CPU TIME: 1.771735 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011181 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.113446 s ] [ CPU TIME: 2.073145 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011196 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.117134 s ] [ CPU TIME: 2.298863 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011402 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.122137 s ] [ CPU TIME: 2.618289 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011402 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.124983 s ] [ CPU TIME: 2.806208 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.128277 s ] [ CPU TIME: 3.023186 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.011433 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.131271 s ] [ CPU TIME: 3.220985 s ] <<<<< .. .. >>>>> [ RES MEM : 0.011444 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.133833 s ] [ CPU TIME: 3.389823 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.220470 1.090138 0.000000 C 6.000000 -0.807622 -0.859083 0.000000 C 6.000000 0.551194 -1.021351 0.000000 N 7.000000 -1.007266 0.502268 0.000000 N 7.000000 1.186497 0.201529 0.000000 H 1.000000 0.346620 2.157711 0.000000 H 1.000000 -1.891812 0.974232 0.000000 H 1.000000 -1.621208 -1.558740 0.000000 H 1.000000 1.104255 -1.942086 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.011444 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.141178 s ] [ CPU TIME: 3.883977 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.012161 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.159533 s ] [ CPU TIME: 5.135706 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.013161 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.161634 s ] [ CPU TIME: 5.279979 s ] <<<<< .. * mo_num 206 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.287902 s ] [ CPU TIME: 13.941749 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.288713 s ] [ CPU TIME: 13.997782 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.289499 s ] [ CPU TIME: 14.052141 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.298257 s ] [ CPU TIME: 14.653921 s ] <<<<< .. AO map initialized : 384490315 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.027958 GB ] [ VIRT MEM : 4.982262 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.308502 s ] [ CPU TIME: 15.357433 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.027958 GB ] [ VIRT MEM : 4.982262 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.309352 s ] [ CPU TIME: 15.415786 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 2202.68785476685 MB Number of AO integrals : 191596254 cpu time : 3476.14520600000 s wall time : 52.6280848979950 s ( x 66.0511438471977 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 2.071259 GB ] [ VIRT MEM : 7.523701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.661879 s ] [ CPU TIME: 3543.539337 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.075897 GB ] [ VIRT MEM : 7.531555 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.675768 s ] [ CPU TIME: 3544.518462 s ] <<<<< .. .. >>>>> [ RES MEM : 2.075897 GB ] [ VIRT MEM : 7.531555 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.676240 s ] [ CPU TIME: 3544.552806 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 2.081898 GB ] [ VIRT MEM : 7.532520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.206080 s ] [ CPU TIME: 3572.109440 s ] <<<<< .. .. >>>>> [ RES MEM : 2.081898 GB ] [ VIRT MEM : 7.532520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.206425 s ] [ CPU TIME: 3572.134770 s ] <<<<< .. * Nuclear repulsion energy 163.5043497210638 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 2.087280 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.928730 s ] [ CPU TIME: 3624.001952 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.935344 s ] [ CPU TIME: 3624.477225 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.936893 s ] [ CPU TIME: 3624.588275 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.937691 s ] [ CPU TIME: 3624.645390 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.938454 s ] [ CPU TIME: 3624.699935 s ] <<<<< .. .. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.547806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.938883 s ] [ CPU TIME: 3624.730566 s ] <<<<< .. Energy of the guess = -208.505276214059 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -223.8419825565 -15.3367063425 0.3658104825 0.0000000000 1 2 -224.6040078873 -0.7620253308 0.2518321861 0.0000000000 2 3 -224.8860655820 -0.2820576947 0.0238112465 0.0000000000 3 4 -224.8934551741 -0.0073895921 0.0173957527 0.0000000000 4 5 -224.8945395982 -0.0010844242 0.0047924669 0.0000000000 5 6 -224.8947335454 -0.0001939471 0.0024756300 0.0000000000 6 7 -224.8947654362 -0.0000318908 0.0013089688 0.0000000000 7 8 -224.8947765433 -0.0000111071 0.0004750024 0.0000000000 8 9 -224.8947795013 -0.0000029580 0.0003287650 0.0000000000 9 10 -224.8947798738 -0.0000003725 0.0003217093 0.5000000000 0 11 -224.8947799172 -0.0000000433 0.0001104926 0.2500000000 1 12 -224.8947799472 -0.0000000301 0.0000802995 0.1250000000 0 13 -224.8947799672 -0.0000000200 0.0000557740 0.0625000000 1 14 -224.8947799785 -0.0000000113 0.0000365616 0.0312500000 0 15 -224.8947799841 -0.0000000055 0.0000233152 0.0156250000 1 16 -224.8947799786 0.0000000055 0.0000351196 0.0312500000 0 17 -224.8947799841 -0.0000000055 0.0000237352 0.0156250000 1 18 -224.8947799865 -0.0000000024 0.0000142908 0.0078125000 0 19 -224.8947799875 -0.0000000010 0.0000094606 0.0039062500 1 20 -224.8947799880 -0.0000000004 0.0000055920 0.0019531250 0 21 -224.8947799881 -0.0000000002 0.0000036960 0.0009765625 1 22 -224.8947799882 -0.0000000001 0.0000022131 0.0004882812 0 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 2.098995 GB ] [ VIRT MEM : 7.547806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.147891 s ] [ CPU TIME: 5863.154453 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.6192631586 2 -15.5412117837 3 -11.2928807379 4 -11.2581699009 5 -11.2397607386 6 -1.3391632336 7 -1.1644102175 8 -1.0058895819 9 -0.8272802677 10 -0.7981695334 11 -0.7579745994 12 -0.6075277602 13 -0.6012436007 14 -0.5971391722 15 -0.5687705077 16 -0.4350483711 17 -0.3980281615 18 -0.3197924866 19 0.1290457106 20 0.1703382047 21 0.1712257409 22 0.1817456880 23 0.1962222786 24 0.2176841546 25 0.2887302789 26 0.3148148205 27 0.3488726835 28 0.3512259346 29 0.4298703715 30 0.4489219619 31 0.4648397774 32 0.4850885832 33 0.4989859357 34 0.5264897225 35 0.5372549269 36 0.5659091767 37 0.5850515961 38 0.6046379480 39 0.6170676742 40 0.6563271035 41 0.6790790786 42 0.7076213771 43 0.7172653441 44 0.7256076729 45 0.7366496033 46 0.7620794120 47 0.7853045144 48 0.7955757746 49 0.8445829669 50 0.9055980831 51 0.9159640788 52 0.9255856016 53 0.9399575694 54 0.9689229078 55 1.0179292416 56 1.0228214838 57 1.0700538584 58 1.1489816584 59 1.1844835440 60 1.1912698443 61 1.1952134802 62 1.2104547108 63 1.2233616363 64 1.2465331991 65 1.3220722382 66 1.3508984083 67 1.3700725605 68 1.4260579349 69 1.4432230698 70 1.4919033237 71 1.5084894728 72 1.5142684998 73 1.5752981786 74 1.6066547117 75 1.6178298401 76 1.6801770634 77 1.6803153788 78 1.7232900048 79 1.7451859306 80 1.8116756554 81 1.8191123666 82 1.9020219327 83 1.9037319727 84 1.9548181776 85 2.0293986511 86 2.0724912700 87 2.1482349530 88 2.2156672120 89 2.3056851867 90 2.3705952040 91 2.3984752165 92 2.4391636745 93 2.4708629779 94 2.5980857117 95 2.6000216111 96 2.7467856866 97 2.7831192367 98 2.8419588209 99 2.8510565536 100 2.8991085220 101 2.9215974031 102 2.9753931705 103 3.0313122372 104 3.0394193666 105 3.0459412379 106 3.1385224437 107 3.1569529414 108 3.1979588787 109 3.2001994028 110 3.2159886114 111 3.2527026699 112 3.2666112765 113 3.2932754812 114 3.2939988228 115 3.3230041116 116 3.3279881267 117 3.3756136550 118 3.3788979268 119 3.3805460770 120 3.4071250386 121 3.4115871858 122 3.4600025907 123 3.4669017914 124 3.4812256388 125 3.5314813105 126 3.5787403756 127 3.6001703351 128 3.6140581545 129 3.6778195774 130 3.7149621123 131 3.7178486031 132 3.7580872070 133 3.7664596282 134 3.7743154839 135 3.8437559970 136 3.8834821179 137 3.9252679246 138 3.9362259135 139 3.9525987225 140 3.9682094659 141 4.0116147750 142 4.0461136884 143 4.0902461209 144 4.1065403854 145 4.1518354121 146 4.1557635110 147 4.1713121932 148 4.2330692966 149 4.2469331807 150 4.2709197373 151 4.3466018507 152 4.3878786315 153 4.4027596967 154 4.4422757360 155 4.4876905315 156 4.5660257935 157 4.5661845808 158 4.6287329487 159 4.6843999003 160 4.7488814272 161 4.7520489445 162 4.8262596953 163 4.8464245943 164 4.8489702521 165 4.9248037398 166 5.0517060720 167 5.0530603530 168 5.0623208704 169 5.1097327366 170 5.1579415444 171 5.1815922296 172 5.2126589255 173 5.2722724526 174 5.2910587799 175 5.3422855074 176 5.3747293622 177 5.3963471459 178 5.4209260194 179 5.4509654763 180 5.4605852350 181 5.5072943374 182 5.5205603397 183 5.5767888935 184 5.6738547296 185 5.7084926417 186 5.7622060309 187 5.8452966803 188 5.8652745133 189 5.9779100549 190 6.0282355366 191 6.0567123352 192 6.1606083462 193 6.2344039493 194 6.3564408310 195 6.4006852771 196 6.5344663734 197 6.5890586897 198 6.6249200231 199 6.7825558941 200 7.2990994636 201 7.3720700821 202 9.8876059504 203 11.9762357048 204 13.0347437787 205 14.1376322090 206 14.5315949918 ======== ================ .. >>>>> [ RES MEM : 2.099510 GB ] [ VIRT MEM : 7.550739 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.164451 s ] [ CPU TIME: 5864.341563 s ] <<<<< .. * SCF energy -224.8947799881863 .. >>>>> [ RES MEM : 2.099564 GB ] [ VIRT MEM : 7.550739 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.505270 s ] [ CPU TIME: 5885.408557 s ] <<<<< .. Wall time: 0:01:30