diff --git a/cyclopentadiene/cc-pvtz/cyclopentadiene.fc.out b/cyclopentadiene/cc-pvtz/cyclopentadiene.fc.out new file mode 100644 index 0000000..eeaa6fd --- /dev/null +++ b/cyclopentadiene/cc-pvtz/cyclopentadiene.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4, 5) +Inactive +Active : (6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234) +Virtual +Deleted diff --git a/cyclopentadiene/cc-pvtz/cyclopentadiene.scf.out b/cyclopentadiene/cc-pvtz/cyclopentadiene.scf.out new file mode 100644 index 0000000..da8ed13 --- /dev/null +++ b/cyclopentadiene/cc-pvtz/cyclopentadiene.scf.out @@ -0,0 +1,489 @@ +Date: 27/10/2020 11:13:01 +=============== +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 : cyclopentadiene + + +Task server running : tcp://172.28.0.243:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.022609 s ] [ CPU TIME: 0.041638 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049723 s ] [ CPU TIME: 0.042742 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.066223 s ] [ CPU TIME: 0.043808 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076903 s ] [ CPU TIME: 0.044729 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077576 s ] [ CPU TIME: 0.045150 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010838 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122445 s ] [ CPU TIME: 1.346515 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011127 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.129299 s ] [ CPU TIME: 1.643864 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011208 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.136582 s ] [ CPU TIME: 2.021959 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011230 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.140399 s ] [ CPU TIME: 2.237790 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144587 s ] [ CPU TIME: 2.495568 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157555 s ] [ CPU TIME: 3.324082 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011501 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161056 s ] [ CPU TIME: 3.546022 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011513 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.164125 s ] [ CPU TIME: 3.742705 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.011513 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.166820 s ] [ CPU TIME: 3.913448 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.233581 +C 6.000000 0.000000 1.175880 -0.300949 +C 6.000000 0.000000 -1.175880 -0.300949 +C 6.000000 0.000000 0.732987 0.972484 +C 6.000000 0.000000 -0.732987 0.972484 +H 1.000000 0.879125 0.000000 -1.886063 +H 1.000000 -0.879125 0.000000 -1.886063 +H 1.000000 0.000000 2.204290 -0.625046 +H 1.000000 0.000000 -2.204290 -0.625046 +H 1.000000 0.000000 1.346833 1.859276 +H 1.000000 0.000000 -1.346833 1.859276 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011513 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.174941 s ] [ CPU TIME: 4.448591 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012653 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.203350 s ] [ CPU TIME: 6.361643 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013905 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.205407 s ] [ CPU TIME: 6.500402 s ] <<<<< .. + +* mo_num 234 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.325896 s ] [ CPU TIME: 14.656061 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.326728 s ] [ CPU TIME: 14.713185 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.327527 s ] [ CPU TIME: 14.767523 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.350559 s ] [ CPU TIME: 16.330631 s ] <<<<< .. + + AO map initialized : 621122635 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.035236 GB ] [ VIRT MEM : 4.992210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.363516 s ] [ CPU TIME: 17.219731 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.035236 GB ] [ VIRT MEM : 4.992210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.364347 s ] [ CPU TIME: 17.277275 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 4881.58933830261 MB + Number of AO integrals : 409206539 + cpu time : 3986.18226400000 s + wall time : 65.2173860073090 s ( x 61.1214663456960 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 4.280060 GB ] [ VIRT MEM : 10.297272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.138651 s ] [ CPU TIME: 4115.109694 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 4.285091 GB ] [ VIRT MEM : 10.308460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.154967 s ] [ CPU TIME: 4116.279586 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.285091 GB ] [ VIRT MEM : 10.308460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.155445 s ] [ CPU TIME: 4116.314400 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.289478 GB ] [ VIRT MEM : 10.315105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.652845 s ] [ CPU TIME: 4146.381849 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.289478 GB ] [ VIRT MEM : 10.315105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.653188 s ] [ CPU TIME: 4146.407102 s ] <<<<< .. + +* Nuclear repulsion energy 156.8900158761648 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 4.292439 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.201877 s ] [ CPU TIME: 4257.635197 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.293278 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.209862 s ] [ CPU TIME: 4258.208576 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.216181 s ] [ CPU TIME: 4258.662321 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.216962 s ] [ CPU TIME: 4258.718157 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.217722 s ] [ CPU TIME: 4258.772520 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.330261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.218106 s ] [ CPU TIME: 4258.800335 s ] <<<<< .. + + Energy of the guess = -177.282720251101 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -191.6905266059 -14.4078063548 0.4638078384 0.0000000000 1 + 2 -192.4113107818 -0.7207841759 0.2588955384 0.0000000000 2 + 3 -192.8431772865 -0.4318665047 0.0389488420 0.0000000000 3 + 4 -192.8558934584 -0.0127161720 0.0183445178 0.0000000000 4 + 5 -192.8577007061 -0.0018072476 0.0079526545 0.0000000000 5 + 6 -192.8578515289 -0.0001508228 0.0016407047 0.0000000000 6 + 7 -192.8578605282 -0.0000089993 0.0006090951 0.0000000000 7 + 8 -192.8578623851 -0.0000018570 0.0002739054 0.0000000000 8 + 9 -192.8578624018 -0.0000000167 0.0002567566 0.0000000000 9 + 10 -192.8578627325 -0.0000003307 0.0002502766 0.5000000000 0 + 11 -192.8578627579 -0.0000000254 0.0000426019 0.2500000000 1 + 12 -192.8578627663 -0.0000000084 0.0000309285 0.1250000000 0 + 13 -192.8578627693 -0.0000000030 0.0000198173 0.0625000000 1 + 14 -192.8578627702 -0.0000000010 0.0000115058 0.0312500000 0 + 15 -192.8578627705 -0.0000000003 0.0000061824 0.0156250000 1 + 16 -192.8578627704 0.0000000001 0.0000078427 0.0312500000 0 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 4.309704 GB ] [ VIRT MEM : 10.335625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.721068 s ] [ CPU TIME: 7799.295839 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2283093931 + 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5.5831175824 + 217 5.6542850814 + 218 5.7471154029 + 219 5.7753205727 + 220 5.8247753566 + 221 5.8771543278 + 222 5.9524517269 + 223 6.0028981876 + 224 6.1840784539 + 225 6.1912935795 + 226 6.3087420357 + 227 6.4046366883 + 228 6.7455131881 + 229 6.8311896162 + 230 10.3565747509 + 231 11.9669039644 + 232 13.5207978529 + 233 14.1589059949 + 234 14.4796909955 +======== ================ + + +.. >>>>> [ RES MEM : 4.310146 GB ] [ VIRT MEM : 10.335625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.739142 s ] [ CPU TIME: 7800.594224 s ] <<<<< .. + +* SCF energy -192.8578627704393 + +.. >>>>> [ RES MEM : 4.310207 GB ] [ VIRT MEM : 10.335625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.158242 s ] [ CPU TIME: 7825.057406 s ] <<<<< .. + +Wall time: 0:02:04 +