From 4fe47620f6ca093a846b08f926e89b01606c9b7f Mon Sep 17 00:00:00 2001 From: 2487 Date: Tue, 10 Nov 2020 20:33:15 +0100 Subject: [PATCH] update T2 --- benzene/cc-pvdz/benzene.natorb.out | 245 ++ benzene/cc-pvdz/benzene.nofci.out | 4812 ++++++++++++++++++++++++++++ benzene/cc-pvdz/slurm-490111.out | 1919 +++++++++++ benzene/cc-pvtz/benzene.natorb.out | 445 +++ benzene/cc-pvtz/benzene.nofci.out | 4023 +++++++++++++++++++++++ benzene/cc-pvtz/slurm-490112.out | 3255 +++++++++++++++++++ 6 files changed, 14699 insertions(+) create mode 100644 benzene/cc-pvdz/benzene.natorb.out create mode 100644 benzene/cc-pvdz/benzene.nofci.out create mode 100644 benzene/cc-pvtz/benzene.natorb.out create mode 100644 benzene/cc-pvtz/benzene.nofci.out diff --git a/benzene/cc-pvdz/benzene.natorb.out b/benzene/cc-pvdz/benzene.natorb.out new file mode 100644 index 0000000..adc7bd8 --- /dev/null +++ b/benzene/cc-pvdz/benzene.natorb.out @@ -0,0 +1,245 @@ +Date: 04/11/2020 02:17:08 +=============== +Quantum Package +=============== + +Git Commit: Fixed NaN bug in DIIS +Git Date : Wed Sep 2 18:48:45 2020 +0200 +Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 +EZFIO Dir : benzene + + +Task server running : tcp://172.28.1.77:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043593 s ] [ CPU TIME: 0.032581 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047949 s ] [ CPU TIME: 0.033270 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060950 s ] [ CPU TIME: 0.034646 s ] <<<<< .. + +* mo_num 114 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017628 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083870 s ] [ CPU TIME: 0.036039 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.133769 s ] [ CPU TIME: 1.565361 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.155894 s ] [ CPU TIME: 2.802067 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 10485760 +* Dimension of the psi arrays 10485760 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1259597 +* Number of unique alpha determinants 1295287 + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.223667 GB ] [ VIRT MEM : 7.253643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.276166 s ] [ CPU TIME: 2380.453920 s ] <<<<< .. + +* Number of active MOs 108 +* Number of core MOs 6 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 5 6 + Active MOs: + 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 + Core, Inactive and Active MOs: + 1 2 3 4 5 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 + +.. >>>>> [ RES MEM : 2.223824 GB ] [ VIRT MEM : 7.253643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.295386 s ] [ CPU TIME: 2381.818280 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 2.0000000000 10.0000000000 + 6 2.0000000000 12.0000000000 + 7 1.9881956947 13.9881956947 + 8 1.9856566756 15.9738523704 + 9 1.9856319573 17.9594843277 + 10 1.9816266076 19.9411109352 + 11 1.9816064237 21.9227173590 + 12 1.9797245726 23.9024419315 + 13 1.9788414292 25.8812833607 + 14 1.9768374819 27.8581208426 + 15 1.9768163311 29.8349371737 + 16 1.9745588015 31.8094959753 + 17 1.9736737774 33.7831697527 + 18 1.9736734179 35.7568431705 + 19 1.9698296632 37.7266728337 + 20 1.9364558429 39.6631286766 + 21 1.9316184330 41.5947471097 + 22 0.0571051254 41.6518522351 + 23 0.0534801456 41.7053323807 + 24 0.0192525193 41.7245849000 + 25 0.0145494623 41.7391343624 + 26 0.0145333508 41.7536677132 + 27 0.0144651313 41.7681328445 + 28 0.0144647002 41.7825975446 + 29 0.0127134024 41.7953109470 + 30 0.0125664377 41.8078773847 + 31 0.0108422255 41.8187196102 + 32 0.0108387560 41.8295583662 + 33 0.0103388527 41.8398972189 + 34 0.0103373451 41.8502345640 + 35 0.0099067367 41.8601413007 + 36 0.0085626008 41.8687039015 + 37 0.0067200296 41.8754239310 + 38 0.0066349967 41.8820589277 + 39 0.0054275445 41.8874864722 + 40 0.0053575573 41.8928440295 + 41 0.0051525195 41.8979965491 + 42 0.0051106159 41.9031071650 + 43 0.0050934995 41.9082006644 + 44 0.0048971233 41.9130977877 + 45 0.0048941153 41.9179919030 + 46 0.0046505203 41.9226424233 + 47 0.0046496233 41.9272920466 + 48 0.0043737431 41.9316657898 + 49 0.0037828568 41.9354486466 + 50 0.0037744913 41.9392231379 + 51 0.0033352833 41.9425584212 + 52 0.0033326835 41.9458911047 + 53 0.0029034487 41.9487945535 + 54 0.0029007761 41.9516953296 + 55 0.0027245698 41.9544198994 + 56 0.0026867029 41.9571066023 + 57 0.0022170265 41.9593236288 + 58 0.0022084478 41.9615320766 + 59 0.0022066070 41.9637386836 + 60 0.0020708680 41.9658095516 + 61 0.0020702782 41.9678798298 + 62 0.0019201756 41.9698000054 + 63 0.0017483698 41.9715483753 + 64 0.0016346882 41.9731830635 + 65 0.0013766687 41.9745597322 + 66 0.0013748641 41.9759345963 + 67 0.0012492975 41.9771838938 + 68 0.0012442312 41.9784281250 + 69 0.0012437563 41.9796718813 + 70 0.0010994797 41.9807713610 + 71 0.0010585534 41.9818299144 + 72 0.0010572459 41.9828871603 + 73 0.0010381677 41.9839253280 + 74 0.0009965567 41.9849218847 + 75 0.0009081452 41.9858300299 + 76 0.0009077512 41.9867377811 + 77 0.0007481995 41.9874859806 + 78 0.0007479745 41.9882339551 + 79 0.0007245871 41.9889585422 + 80 0.0007239607 41.9896825029 + 81 0.0006618569 41.9903443598 + 82 0.0006472138 41.9909915736 + 83 0.0005941205 41.9915856941 + 84 0.0005939940 41.9921796882 + 85 0.0005747611 41.9927544492 + 86 0.0005578882 41.9933123374 + 87 0.0004547177 41.9937670551 + 88 0.0004545814 41.9942216365 + 89 0.0004264519 41.9946480885 + 90 0.0004264355 41.9950745239 + 91 0.0004251563 41.9954996803 + 92 0.0004226052 41.9959222855 + 93 0.0003865003 41.9963087858 + 94 0.0003862461 41.9966950319 + 95 0.0003786312 41.9970736630 + 96 0.0003009726 41.9973746356 + 97 0.0003007787 41.9976754144 + 98 0.0002687049 41.9979441193 + 99 0.0002369970 41.9981811163 + 100 0.0002367894 41.9984179057 + 101 0.0002179617 41.9986358674 + 102 0.0001947149 41.9988305823 + 103 0.0001318698 41.9989624522 + 104 0.0001315909 41.9990940431 + 105 0.0001309663 41.9992250094 + 106 0.0001306482 41.9993556576 + 107 0.0001029785 41.9994586360 + 108 0.0000997350 41.9995583711 + 109 0.0000994829 41.9996578540 + 110 0.0000982412 41.9997560952 + 111 0.0000979540 41.9998540492 + 112 0.0000677133 41.9999217626 + 113 0.0000510740 41.9999728365 + 114 0.0000271635 42.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.228527 GB ] [ VIRT MEM : 7.343735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.334363 s ] [ CPU TIME: 2384.578196 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.228527 GB ] [ VIRT MEM : 7.343735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.335462 s ] [ CPU TIME: 2384.656095 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:01:54 + diff --git a/benzene/cc-pvdz/benzene.nofci.out b/benzene/cc-pvdz/benzene.nofci.out new file mode 100644 index 0000000..3e73284 --- /dev/null +++ b/benzene/cc-pvdz/benzene.nofci.out @@ -0,0 +1,4812 @@ +Date: 04/11/2020 02:19:02 +=============== +Quantum Package +=============== + +Git Commit: Fixed NaN bug in DIIS +Git Date : Wed Sep 2 18:48:45 2020 +0200 +Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 +EZFIO Dir : benzene + + +Task server running : tcp://172.28.1.77:41279 +* mo_num 114 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000949 s ] [ CPU TIME: 0.232080 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002881 s ] [ CPU TIME: 0.327800 s ] <<<<< .. + +* N_int 2 + MO map initialized: 21487290 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.025152 s ] [ CPU TIME: 1.440389 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033533 s ] [ CPU TIME: 1.859340 s ] <<<<< .. + + AO map initialized : 26357430 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046585 s ] [ CPU TIME: 2.514991 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050028 s ] [ CPU TIME: 2.727985 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054921 s ] [ CPU TIME: 2.992482 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020046 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059366 s ] [ CPU TIME: 3.237813 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020229 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063668 s ] [ CPU TIME: 3.516869 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020229 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064911 s ] [ CPU TIME: 3.599416 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021698 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131870 s ] [ CPU TIME: 7.494703 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021847 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135566 s ] [ CPU TIME: 7.737470 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021873 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141443 s ] [ CPU TIME: 8.123649 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021885 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144542 s ] [ CPU TIME: 8.328080 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 160.661808013916 MB + Number of AO integrals : 13722502 + cpu time : 526.513088000000 s + wall time : 8.40015387535095 s ( x 62.6789813392558 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.178608 GB ] [ VIRT MEM : 5.306335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.504447 s ] [ CPU TIME: 530.624742 s ] <<<<< .. + + Buffers : 51.06487 MB / core + 5.833333 % in 5.46914505958557 s 238.247158050537 MB + Molecular integrals provided: + Size of MO map 235.959751129150 MB + Number of MO integrals: 12061379 + cpu time : 467.754877000000 s + wall time : 8.09646081924438 s ( x 57.7727586710725 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.971355 GB ] [ VIRT MEM : 6.164516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.573977 s ] [ CPU TIME: 998.719029 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.971355 GB ] [ VIRT MEM : 6.164516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.575651 s ] [ CPU TIME: 998.836658 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.972263 GB ] [ VIRT MEM : 6.168427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.628053 s ] [ CPU TIME: 1002.498395 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.972263 GB ] [ VIRT MEM : 6.168427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.628891 s ] [ CPU TIME: 1002.557568 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.975281 GB ] [ VIRT MEM : 6.168427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.681521 s ] [ CPU TIME: 1006.237767 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.975353 GB ] [ VIRT MEM : 6.168427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.756671 s ] [ CPU TIME: 1011.464318 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.975353 GB ] [ VIRT MEM : 6.168427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.757499 s ] [ CPU TIME: 1011.522946 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.976097 GB ] [ VIRT MEM : 6.171413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.758896 s ] [ CPU TIME: 1011.614365 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.991779 GB ] [ VIRT MEM : 6.194874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.761543 s ] [ CPU TIME: 1011.798177 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.991779 GB ] [ VIRT MEM : 6.194874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.762448 s ] [ CPU TIME: 1011.861168 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.991779 GB ] [ VIRT MEM : 6.194874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.779596 s ] [ CPU TIME: 1013.060425 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.991779 GB ] [ VIRT MEM : 6.194874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.780417 s ] [ CPU TIME: 1013.117816 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 2.325340 GB ] [ VIRT MEM : 8.092342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.502955 s ] [ CPU TIME: 1056.866919 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 2.325592 GB ] [ VIRT MEM : 8.092342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.520059 s ] [ CPU TIME: 1057.424279 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.327553 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.552864 s ] [ CPU TIME: 1058.651620 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.327553 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.553639 s ] [ CPU TIME: 1058.704881 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 2.327553 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.564836 s ] [ CPU TIME: 1059.468501 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.327553 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.576398 s ] [ CPU TIME: 1060.252985 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.327732 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.595195 s ] [ CPU TIME: 1061.533788 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.327732 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.595973 s ] [ CPU TIME: 1061.587221 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.327732 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.596777 s ] [ CPU TIME: 1061.642096 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.327732 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.598065 s ] [ CPU TIME: 1061.730161 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.327732 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.598427 s ] [ CPU TIME: 1061.754808 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798189745396 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.327732 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.599288 s ] [ CPU TIME: 1061.814205 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.332851 GB ] [ VIRT MEM : 8.161549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.607480 s ] [ CPU TIME: 1062.375750 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.332851 GB ] [ VIRT MEM : 8.161549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.608251 s ] [ CPU TIME: 1062.428868 s ] <<<<< .. + +* Target maximum memory (GB) 170 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.332851 GB ] [ VIRT MEM : 8.161549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.609782 s ] [ CPU TIME: 1062.533187 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.333340 GB ] [ VIRT MEM : 8.161549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.612324 s ] [ CPU TIME: 1062.698300 s ] <<<<< .. + +* Energy of state 1 -230.7208638263375 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.333447 GB ] [ VIRT MEM : 8.164799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.697008 s ] [ CPU TIME: 1068.449314 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.333447 GB ] [ VIRT MEM : 8.164799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.697899 s ] [ CPU TIME: 1068.510605 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.333447 GB ] [ VIRT MEM : 8.167786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.699471 s ] [ CPU TIME: 1068.618480 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.333447 GB ] [ VIRT MEM : 8.167786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.699896 s ] [ CPU TIME: 1068.647980 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 2.333447 GB ] [ VIRT MEM : 8.167786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.700277 s ] [ CPU TIME: 1068.674322 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7208638263375 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 108 + Active MOs: + 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 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.335674 GB ] [ VIRT MEM : 8.178513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.743675 s ] [ CPU TIME: 1070.912702 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.336170 GB ] [ VIRT MEM : 8.178513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.622575 s ] [ CPU TIME: 1083.623938 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.336391 GB ] [ VIRT MEM : 8.178513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.628408 s ] [ CPU TIME: 1084.008570 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.336430 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.669919 s ] [ CPU TIME: 1086.868253 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2081420528502028E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.72086383 +# PT2 -1.02469789 0.00000000 +# rPT2 -0.66494706 0.00000000 +# +# E+PT2 -231.74556171 0.00000000 +# E+rPT2 -231.38581089 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.720863826338 + Variance = 2.43712928494576 + PT norm = 0.735541808205140 + PT2 = -1.02469788651050 + rPT2 = -0.664947062190931 + E+PT2 = -231.745561712848 +/- 0.000000000000000E+000 + E+rPT2 = -231.385810888528 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.336430 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.672016 s ] [ CPU TIME: 1087.014596 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.029432343870 + Vee = 279.742511319887 + Vecp = 0.000000000000000E+000 + T = 230.686238223106 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.337227 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.721820 s ] [ CPU TIME: 1090.440353 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.337227 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.724935 s ] [ CPU TIME: 1090.648632 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.337227 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.728288 s ] [ CPU TIME: 1090.873083 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.337673 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.751639 s ] [ CPU TIME: 1092.467724 s ] <<<<< .. + +* Energy of state 1 -230.7512175093416 +* S^2 of state 1 0.3065125459515382E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.337841 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.801623 s ] [ CPU TIME: 1095.914121 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.337841 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.802010 s ] [ CPU TIME: 1095.941608 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7512175093416 + +.. >>>>> [ RES MEM : 2.341362 GB ] [ VIRT MEM : 8.181507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.808270 s ] [ CPU TIME: 1096.378067 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.341362 GB ] [ VIRT MEM : 8.181507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.808619 s ] [ CPU TIME: 1096.402531 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7062585465610028E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -231.6985832974 0.00 2.3883733417 0.4386930658 0.5219 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.344151 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.349490 s ] [ CPU TIME: 1112.639245 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.344151 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.349878 s ] [ CPU TIME: 1112.666987 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4214411572172733E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.75121751 +# PT2 -0.94736579 0.00000000 +# rPT2 -0.65849055 0.00000000 +# +# E+PT2 -231.69858330 0.00000000 +# E+rPT2 -231.40970806 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 3.065125459515382E-002 + E = -230.751217509342 + Variance = 2.38837334166920 + PT norm = 0.662339086725500 + PT2 = -0.947365788063320 + rPT2 = -0.658490549917018 + E+PT2 = -231.698583297405 +/- 0.000000000000000E+000 + E+rPT2 = -231.409708059259 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.098358299057 + Vee = 279.727707548812 + Vecp = 0.000000000000000E+000 + T = 230.739614266364 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6649 -233.84694668 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.344170 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.391261 s ] [ CPU TIME: 1115.539203 s ] <<<<< .. + +* Energy of state 1 -230.7676836417406 +* S^2 of state 1 0.4128446495841688E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.344341 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.794885 s ] [ CPU TIME: 1138.033549 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.344341 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.795269 s ] [ CPU TIME: 1138.060803 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7676836417406 + +.. >>>>> [ RES MEM : 2.344341 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.799796 s ] [ CPU TIME: 1138.376262 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.344341 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.800171 s ] [ CPU TIME: 1138.402887 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7116737589240074E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -231.6744270322 0.00 2.3520590507 0.4013895864 0.5321 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.344528 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.349416 s ] [ CPU TIME: 1156.151973 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.344528 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.349804 s ] [ CPU TIME: 1156.179938 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6561820275554922E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.76768364 +# PT2 -0.90674339 0.00000000 +# rPT2 -0.64703163 0.00000000 +# +# E+PT2 -231.67442703 0.00000000 +# E+rPT2 -231.41471527 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 4.128446495841688E-002 + E = -230.767683641741 + Variance = 2.35205905065613 + PT norm = 0.633553144069702 + PT2 = -0.906743390497260 + rPT2 = -0.647031631547986 + E+PT2 = -231.674427032238 +/- 0.000000000000000E+000 + E+rPT2 = -231.414715273289 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.153097691153 + Vee = 279.721957277089 + Vecp = 0.000000000000000E+000 + T = 230.783637797784 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6585 -231.69744928 + -0.6649 -232.37344748 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.344570 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.391800 s ] [ CPU TIME: 1159.061754 s ] <<<<< .. + +* Energy of state 1 -230.7828523876472 +* S^2 of state 1 0.3935173193825301E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 13 +* Number of unique alpha determinants 13 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.344666 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.518548 s ] [ CPU TIME: 1167.889817 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.344666 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.518930 s ] [ CPU TIME: 1167.917199 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7828523876472 + +.. >>>>> [ RES MEM : 2.344666 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.522792 s ] [ CPU TIME: 1168.190192 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.344666 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.523172 s ] [ CPU TIME: 1168.217237 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7225041836500167E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -231.6575123615 0.00 2.3229220121 0.3687109875 0.5502 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.344666 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.089640 s ] [ CPU TIME: 1189.933863 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.344666 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.090046 s ] [ CPU TIME: 1189.962572 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8662573578846158E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.78285239 +# PT2 -0.87465997 0.00000000 +# rPT2 -0.63903920 0.00000000 +# +# E+PT2 -231.65751236 0.00000000 +# E+rPT2 -231.42189159 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 3.935173193825301E-002 + E = -230.782852387647 + Variance = 2.32292201210694 + PT norm = 0.607215766859816 + PT2 = -0.874659973883377 + rPT2 = -0.639039199550943 + E+PT2 = -231.657512361531 +/- 0.000000000000000E+000 + E+rPT2 = -231.421891587198 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.174847619404 + Vee = 279.708683252386 + Vecp = 0.000000000000000E+000 + T = 230.803493004831 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6470 -231.99567763 + -0.6585 -231.81293412 + -0.6649 -232.20295066 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.345406 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.133135 s ] [ CPU TIME: 1192.932861 s ] <<<<< .. + +* Energy of state 1 -230.7997324769376 +* S^2 of state 1 0.1104069170637604E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 19 +* Number of unique alpha determinants 19 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.345474 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.184650 s ] [ CPU TIME: 1196.516042 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.345474 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.185038 s ] [ CPU TIME: 1196.543931 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7997324769376 + +.. >>>>> [ RES MEM : 2.345474 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.189163 s ] [ CPU TIME: 1196.835760 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.345474 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.189563 s ] [ CPU TIME: 1196.864225 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7441650331020355E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -231.6434464462 0.00 2.2903096731 0.3445967707 0.8127 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.345860 GB ] [ VIRT MEM : 8.183918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.024027 s ] [ CPU TIME: 1235.976292 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.345860 GB ] [ VIRT MEM : 8.183918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.024414 s ] [ CPU TIME: 1236.001194 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1099156624190080 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.79973248 +# PT2 -0.84371397 0.00000000 +# rPT2 -0.62748475 0.00000000 +# +# E+PT2 -231.64344645 0.00000000 +# E+rPT2 -231.42721723 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.104069170637604E-002 + E = -230.799732476938 + Variance = 2.29030967310348 + PT norm = 0.587023654276708 + PT2 = -0.843713969261340 + rPT2 = -0.627484750565340 + E+PT2 = -231.643446446199 +/- 0.000000000000000E+000 + E+rPT2 = -231.427217227503 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.193017982478 + Vee = 279.693441924680 + Vecp = 0.000000000000000E+000 + T = 230.820024606321 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6390 -231.71643553 + -0.6470 -231.82114266 + -0.6585 -231.79485206 + -0.6649 -232.04063119 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.346836 GB ] [ VIRT MEM : 8.195801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.067580 s ] [ CPU TIME: 1238.876548 s ] <<<<< .. + +* Energy of state 1 -230.8181400199644 +* S^2 of state 1 0.1644957392471160E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 33 +* Number of unique alpha determinants 34 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.347027 GB ] [ VIRT MEM : 8.195801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.119069 s ] [ CPU TIME: 1242.394866 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.347027 GB ] [ VIRT MEM : 8.195801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.119486 s ] [ CPU TIME: 1242.424079 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8181400199644 + +.. >>>>> [ RES MEM : 2.347027 GB ] [ VIRT MEM : 8.195801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.123716 s ] [ CPU TIME: 1242.719308 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.347027 GB ] [ VIRT MEM : 8.195801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.124102 s ] [ CPU TIME: 1242.746572 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7874867320060730E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5555381667 0.928E-01 2.3315192253 0.2676826603 1.0071 + 77 -231.6299716052 0.00 2.2456371524 0.3246449318 1.3096 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.348450 GB ] [ VIRT MEM : 8.195801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.453333 s ] [ CPU TIME: 1317.658153 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.348450 GB ] [ VIRT MEM : 8.195801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.453739 s ] [ CPU TIME: 1317.684847 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1352992774244064 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.81814002 +# PT2 -0.81183159 0.00000000 +# rPT2 -0.61286732 0.00000000 +# +# E+PT2 -231.62997161 0.00000000 +# E+rPT2 -231.43100734 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.644957392471160E-002 + E = -230.818140019964 + Variance = 2.24563715240079 + PT norm = 0.569776212054699 + PT2 = -0.811831585228584 + rPT2 = -0.612867316912677 + E+PT2 = -231.629971605193 +/- 0.000000000000000E+000 + E+rPT2 = -231.431007336877 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.190691703673 + Vee = 279.661667933214 + Vecp = 0.000000000000000E+000 + T = 230.831064775955 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6275 -231.58991582 + -0.6390 -231.64248566 + -0.6470 -231.71353294 + -0.6585 -231.73158213 + -0.6649 -231.89765898 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.349350 GB ] [ VIRT MEM : 8.195869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.503793 s ] [ CPU TIME: 1321.008624 s ] <<<<< .. + +* Energy of state 1 -230.8419268502708 +* S^2 of state 1 0.2866405884971559E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 62 +* Number of unique alpha determinants 62 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.349407 GB ] [ VIRT MEM : 8.195869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.557206 s ] [ CPU TIME: 1324.663917 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.349407 GB ] [ VIRT MEM : 8.195869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.557611 s ] [ CPU TIME: 1324.693293 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8419268502708 + +.. >>>>> [ RES MEM : 2.349407 GB ] [ VIRT MEM : 8.195869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.561353 s ] [ CPU TIME: 1324.961588 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.349407 GB ] [ VIRT MEM : 8.195869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.561748 s ] [ CPU TIME: 1324.990065 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8741301298141480E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5238792815 0.106 2.2565348496 0.2387197835 1.0959 + 154 -231.6144216327 0.00 2.1910799660 0.2996481495 2.0147 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.350121 GB ] [ VIRT MEM : 8.195869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.594289 s ] [ CPU TIME: 1452.572935 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.350121 GB ] [ VIRT MEM : 8.195869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.594687 s ] [ CPU TIME: 1452.599135 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1676053456022861 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.84192685 +# PT2 -0.77249478 0.00000000 +# rPT2 -0.59438763 0.00000000 +# +# E+PT2 -231.61442163 0.00000000 +# E+rPT2 -231.43631448 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.866405884971559E-002 + E = -230.841926850271 + Variance = 2.19107996595939 + PT norm = 0.547401269148580 + PT2 = -0.772494782428213 + rPT2 = -0.594387629256370 + E+PT2 = -231.614421632699 +/- 0.000000000000000E+000 + E+rPT2 = -231.436314479527 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.187190876712 + Vee = 279.621119261869 + Vecp = 0.000000000000000E+000 + T = 230.844325790032 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6129 -231.60701541 + -0.6275 -231.59994102 + -0.6390 -231.62293323 + -0.6470 -231.66567458 + -0.6585 -231.68706627 + -0.6649 -231.79907017 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.357761 GB ] [ VIRT MEM : 8.199940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.242213 s ] [ CPU TIME: 1472.806515 s ] <<<<< .. + +* Energy of state 1 -230.8752069888368 +* S^2 of state 1 0.3463081217544327E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 114 +* Number of unique alpha determinants 114 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.357933 GB ] [ VIRT MEM : 8.199940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.299464 s ] [ CPU TIME: 1476.705651 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.357933 GB ] [ VIRT MEM : 8.199940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.299850 s ] [ CPU TIME: 1476.733764 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8752069888368 + +.. >>>>> [ RES MEM : 2.357933 GB ] [ VIRT MEM : 8.199940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.303904 s ] [ CPU TIME: 1477.024323 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.357933 GB ] [ VIRT MEM : 8.199940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.304283 s ] [ CPU TIME: 1477.051866 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1047416925430298E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.4956869659 0.110 2.1044262696 0.2103542190 1.3410 + 210 -231.5912717123 0.388E-02 2.1025941128 0.2668305782 2.4241 + 311 -231.5930389974 0.363E-02 2.1140545069 0.2668921460 3.4276 + 312 -231.5956072116 0.00 2.1156088876 0.2682209367 3.4278 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.358028 GB ] [ VIRT MEM : 8.199940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.750129 s ] [ CPU TIME: 1708.182402 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.358028 GB ] [ VIRT MEM : 8.199940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.750533 s ] [ CPU TIME: 1708.208606 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2121519800193126 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.87520699 +# PT2 -0.72040022 0.00000000 +# rPT2 -0.56804000 0.00000000 +# +# E+PT2 -231.59560721 0.00000000 +# E+rPT2 -231.44324699 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 3.463081217544327E-002 + E = -230.875206988837 + Variance = 2.11560888756165 + PT norm = 0.517900508465833 + PT2 = -0.720400222743803 + rPT2 = -0.568040001481011 + E+PT2 = -231.595607211581 +/- 0.000000000000000E+000 + E+rPT2 = -231.443246990318 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.188862240352 + Vee = 279.569166166987 + Vecp = 0.000000000000000E+000 + T = 230.864670109988 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5944 -231.59270801 + -0.6129 -231.59803208 + -0.6275 -231.59732205 + -0.6390 -231.60968284 + -0.6470 -231.63539730 + -0.6585 -231.65284189 + -0.6649 -231.72612368 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.367855 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.942510 s ] [ CPU TIME: 1721.663789 s ] <<<<< .. + +* Energy of state 1 -230.9197894638142 +* S^2 of state 1 0.4110212355767267E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 193 +* Number of unique alpha determinants 193 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.367855 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.005095 s ] [ CPU TIME: 1725.765374 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.367855 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.005492 s ] [ CPU TIME: 1725.794091 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9197894638142 + +.. >>>>> [ RES MEM : 2.367855 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.009880 s ] [ CPU TIME: 1726.108749 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.367855 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.010261 s ] [ CPU TIME: 1726.136481 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1393990516662598E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.4582613085 0.122 1.9003053986 0.1766318308 1.9972 + 211 -231.5692501717 0.417E-02 1.9897124419 0.2315238699 3.0250 + 348 -231.5742765179 0.418E-02 2.0049545765 0.2331580764 4.0578 + 473 -231.5740254012 0.352E-02 2.0068653393 0.2328548801 5.1189 + 563 -231.5753955850 0.324E-02 2.0120252900 0.2332818582 6.1203 + 625 -231.5765002922 0.00 2.0096228772 0.2341338441 6.4630 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.368748 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.527579 s ] [ CPU TIME: 2182.825908 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.368748 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.527936 s ] [ CPU TIME: 2182.853240 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2707322475125218 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.91978946 +# PT2 -0.65671083 0.00000000 +# rPT2 -0.53212286 0.00000000 +# +# E+PT2 -231.57650029 0.00000000 +# E+rPT2 -231.45191232 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 4.110212355767267E-002 + E = -230.919789463814 + Variance = 2.00962287722803 + PT norm = 0.483873789432730 + PT2 = -0.656710828421106 + rPT2 = -0.532122858116756 + E+PT2 = -231.576500292235 +/- 0.000000000000000E+000 + E+rPT2 = -231.451912321931 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.194511426126 + Vee = 279.500913240133 + Vecp = 0.000000000000000E+000 + T = 230.893989747639 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5680 -231.58029171 + -0.5944 -231.58501788 + -0.6129 -231.58940914 + -0.6275 -231.59076642 + -0.6390 -231.59841473 + -0.6470 -231.61426432 + -0.6585 -231.62697272 + =========== =================== + +* Number of unique alpha determinants 318 +* Number of unique beta determinants 318 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.368965 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.692466 s ] [ CPU TIME: 2194.497526 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.368965 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.693330 s ] [ CPU TIME: 2194.560202 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.368965 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.694580 s ] [ CPU TIME: 2194.649332 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.368965 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.695553 s ] [ CPU TIME: 2194.718521 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.368965 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.695918 s ] [ CPU TIME: 2194.744953 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2761539071798325E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -230.9199389779 0.040830 0.271E-01 + 2 -230.9763494813 0.054648 0.221E-02 + 3 -230.9772973690 0.053014 0.122E-03 + 4 -230.9774093593 0.053983 0.326E-05 + 5 -230.9774145194 0.053897 0.109E-06 + 6 -230.9774147002 0.053907 0.172E-08 + 7 -230.9774147031 0.053911 0.270E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.369675 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.758309 s ] [ CPU TIME: 2199.184785 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.369675 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.758741 s ] [ CPU TIME: 2199.215875 s ] <<<<< .. + +* Energy of state 1 -230.9774147030995 +* S^2 of state 1 0.5391103101452530E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.369781 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.931952 s ] [ CPU TIME: 2210.736268 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.369781 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.932347 s ] [ CPU TIME: 2210.764732 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9774147030995 + +.. >>>>> [ RES MEM : 2.369781 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.940594 s ] [ CPU TIME: 2211.348406 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.369781 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.940983 s ] [ CPU TIME: 2211.376431 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2087352275848389E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5537900943 0.334E-03 1.8677269239 0.1932459507 3.1190 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.367619 GB ] [ VIRT MEM : 8.330700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.647255 s ] [ CPU TIME: 2469.151880 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.367619 GB ] [ VIRT MEM : 8.330700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.647619 s ] [ CPU TIME: 2469.175482 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3455446986741560 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.97741470 +# PT2 -0.57670506 0.00043276 +# rPT2 -0.48328675 0.00036266 +# +# E+PT2 -231.55411976 0.00043276 +# E+rPT2 -231.46070145 0.00036266 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 5.391103101452530E-002 + E = -230.977414703100 + Variance = 1.86968481036380 + PT norm = 0.439656561041229 + PT2 = -0.576705058714946 + rPT2 = -0.483286749052662 + E+PT2 = -231.554119761814 +/- 4.327565574142048E-004 + E+rPT2 = -231.460701452152 +/- 3.626559306241649E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.195230192762 + Vee = 279.412670177370 + Vecp = 0.000000000000000E+000 + T = 230.925326337753 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5321 -231.54767952 + -0.5680 -231.55985793 + -0.5944 -231.56729694 + -0.6129 -231.57275430 + -0.6275 -231.57586876 + -0.6390 -231.58180285 + -0.6470 -231.59236323 + =========== =================== + +* Number of unique alpha determinants 562 +* Number of unique beta determinants 562 + +.. >>>>> [ RES MEM : 2.367744 GB ] [ VIRT MEM : 8.330700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.698209 s ] [ CPU TIME: 2472.580673 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5179893225431442E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -230.9775718422 0.054082 0.294E-01 + 2 -231.0427462839 0.056309 0.250E-02 + 3 -231.0438694950 0.053938 0.110E-03 + 4 -231.0439963237 0.054687 0.376E-05 + 5 -231.0440024004 0.054625 0.166E-06 + 6 -231.0440026786 0.054627 0.379E-08 + 7 -231.0440026855 0.054631 0.731E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.370853 GB ] [ VIRT MEM : 8.333012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.735187 s ] [ CPU TIME: 2475.201320 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.370853 GB ] [ VIRT MEM : 8.333012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.735584 s ] [ CPU TIME: 2475.230099 s ] <<<<< .. + +* Energy of state 1 -231.0440026855260 +* S^2 of state 1 0.5463062136864208E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.370258 GB ] [ VIRT MEM : 8.331856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.535294 s ] [ CPU TIME: 2493.233081 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.370258 GB ] [ VIRT MEM : 8.331856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.535701 s ] [ CPU TIME: 2493.262245 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 94 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.0440026855260 + +.. >>>>> [ RES MEM : 2.370258 GB ] [ VIRT MEM : 8.331856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.541356 s ] [ CPU TIME: 2493.667629 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.370258 GB ] [ VIRT MEM : 8.331856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.541754 s ] [ CPU TIME: 2493.696322 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 94 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3473709225654602E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5378715911 0.365E-03 1.7154836453 0.1535091890 4.6164 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.373882 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.901363 s ] [ CPU TIME: 2866.731197 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.373882 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.901793 s ] [ CPU TIME: 2866.758533 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 94 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4290259855991712 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.04400269 +# PT2 -0.49394426 0.00026706 +# rPT2 -0.42821482 0.00023153 +# +# E+PT2 -231.53794695 0.00026706 +# E+rPT2 -231.47221751 0.00023153 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 5.463062136864208E-002 + E = -231.044002685526 + Variance = 1.71647965877693 + PT norm = 0.391786185799169 + PT2 = -0.493944260280491 + rPT2 = -0.428214820343814 + E+PT2 = -231.537946945807 +/- 2.670638193119716E-004 + E+rPT2 = -231.472217505870 +/- 2.315254869892969E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.211075050426 + Vee = 279.325487327878 + Vecp = 0.000000000000000E+000 + T = 230.961766062482 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4833 -231.56176122 + -0.5321 -231.55578526 + -0.5680 -231.55949984 + -0.5944 -231.56352466 + -0.6129 -231.56711787 + -0.6275 -231.56954819 + -0.6390 -231.57364546 + =========== =================== + +* Number of unique alpha determinants 991 +* Number of unique beta determinants 991 + +.. >>>>> [ RES MEM : 2.374805 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.128738 s ] [ CPU TIME: 2882.098327 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9842306375503540E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.0440668461 0.054634 0.282E-01 + 2 -231.1146909414 0.050310 0.192E-02 + 3 -231.1157276752 0.047869 0.851E-04 + 4 -231.1158380349 0.048258 0.164E-05 + 5 -231.1158413815 0.048205 0.600E-07 + 6 -231.1158414998 0.048195 0.169E-08 + 7 -231.1158415033 0.048196 0.398E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.380135 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.229681 s ] [ CPU TIME: 2889.247533 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.380135 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.230076 s ] [ CPU TIME: 2889.276214 s ] <<<<< .. + +* Energy of state 1 -231.1158415033357 +* S^2 of state 1 0.4819616821293888E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.380226 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.398310 s ] [ CPU TIME: 2897.456105 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.380226 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.398730 s ] [ CPU TIME: 2897.486130 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.1158415033357 + +.. >>>>> [ RES MEM : 2.380577 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.405310 s ] [ CPU TIME: 2897.952018 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.380577 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.405730 s ] [ CPU TIME: 2897.981955 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6246315836906433E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5297825978 0.125E-02 1.5495644634 0.1188764297 8.8688 + 9 -231.5298279892 0.480E-03 1.5493806278 0.1189182062 10.3900 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.426552 GB ] [ VIRT MEM : 8.381664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.991839 s ] [ CPU TIME: 3718.607710 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.426552 GB ] [ VIRT MEM : 8.381664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.992223 s ] [ CPU TIME: 3718.636910 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5154220092993181 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.11584150 +# PT2 -0.41404997 0.00036083 +# rPT2 -0.37004281 0.00032248 +# +# E+PT2 -231.52989147 0.00036083 +# E+rPT2 -231.48588431 0.00032248 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.819616821293888E-002 + E = -231.115841503336 + Variance = 1.54982896241710 + PT norm = 0.344854311823878 + PT2 = -0.414049966656809 + rPT2 = -0.370042811641948 + E+PT2 = -231.529891469993 +/- 3.608255662945263E-004 + E+rPT2 = -231.485884314978 +/- 3.224753479441658E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.260148048610 + Vee = 279.248866137331 + Vecp = 0.000000000000000E+000 + T = 231.015621433403 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4282 -231.57282139 + -0.4833 -231.56798011 + -0.5321 -231.56290277 + -0.5680 -231.56345430 + -0.5944 -231.56523070 + -0.6129 -231.56724592 + -0.6275 -231.56876375 + =========== =================== + +* Number of unique alpha determinants 1817 +* Number of unique beta determinants 1817 + +.. >>>>> [ RES MEM : 2.427277 GB ] [ VIRT MEM : 8.381664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.149962 s ] [ CPU TIME: 3729.820874 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1907259970903397E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.1158508168 0.048232 0.260E-01 + 2 -231.1882547313 0.037637 0.170E-02 + 3 -231.1893150901 0.035815 0.873E-04 + 4 -231.1894411359 0.035920 0.179E-05 + 5 -231.1894450875 0.035844 0.659E-07 + 6 -231.1894452253 0.035835 0.213E-08 + 7 -231.1894452300 0.035836 0.607E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.437603 GB ] [ VIRT MEM : 8.393143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.262595 s ] [ CPU TIME: 3737.910224 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.433952 GB ] [ VIRT MEM : 8.386253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.263574 s ] [ CPU TIME: 3737.980931 s ] <<<<< .. + +* Energy of state 1 -231.1894452300079 +* S^2 of state 1 0.3583556268556050E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.431244 GB ] [ VIRT MEM : 8.385574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.543923 s ] [ CPU TIME: 3750.835488 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.431244 GB ] [ VIRT MEM : 8.385574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.544340 s ] [ CPU TIME: 3750.865861 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -231.1894452300079 + +.. >>>>> [ RES MEM : 2.430138 GB ] [ VIRT MEM : 8.381664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.552597 s ] [ CPU TIME: 3751.458111 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.430138 GB ] [ VIRT MEM : 8.381664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.553004 s ] [ CPU TIME: 3751.487821 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10678 +* Number of fragmented tasks 438 +* Number of threads for PT2 72 +* Memory (Gb) 0.1179517090320587 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5263232512 0.126E-02 1.3642858585 0.0889968484 8.5878 + 7 -231.5275632610 0.940E-03 1.3700444655 0.0892825328 9.9132 + 8 -231.5278271994 0.837E-03 1.3725522446 0.0892799160 10.9842 + 9 -231.5279103445 0.746E-03 1.3729932338 0.0892995303 12.3162 + 12 -231.5282385580 0.562E-03 1.3742551666 0.0893883327 14.4830 + 14 -231.5280802919 0.514E-03 1.3736931795 0.0893443450 15.9284 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.558731 GB ] [ VIRT MEM : 8.503151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.150660 s ] [ CPU TIME: 4930.051316 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.558731 GB ] [ VIRT MEM : 8.503151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.151068 s ] [ CPU TIME: 4930.080136 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6004669078361136 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.18944523 +# PT2 -0.33863506 0.00051400 +# rPT2 -0.31086136 0.00047184 +# +# E+PT2 -231.52808029 0.00051400 +# E+rPT2 -231.50030659 0.00047184 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.583556268556050E-002 + E = -231.189445230008 + Variance = 1.37369317948899 + PT norm = 0.298905244126401 + PT2 = -0.338635061920763 + rPT2 = -0.310861357554714 + E+PT2 = -231.528080291929 +/- 5.139997473851027E-004 + E+rPT2 = -231.500306587563 +/- 4.718432236420350E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.318838511424 + Vee = 279.187271668063 + Vecp = 0.000000000000000E+000 + T = 231.062302638814 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3700 -231.57606220 + -0.4282 -231.57463166 + -0.4833 -231.57148083 + -0.5321 -231.56765340 + -0.5680 -231.56715844 + -0.5944 -231.56782088 + -0.6129 -231.56889752 + =========== =================== + +* Number of unique alpha determinants 3184 +* Number of unique beta determinants 3184 + +.. >>>>> [ RES MEM : 2.559719 GB ] [ VIRT MEM : 8.503151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.246162 s ] [ CPU TIME: 4936.696325 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3669125214219093E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.1894511422 0.035832 0.229E-01 + 2 -231.2598654264 0.026998 0.139E-02 + 3 -231.2609270158 0.025899 0.984E-04 + 4 -231.2610647387 0.025980 0.275E-05 + 5 -231.2610701468 0.025953 0.184E-06 + 6 -231.2610704615 0.025949 0.801E-08 + 7 -231.2610704782 0.025950 0.271E-09 + 8 -231.2610704788 0.025950 0.878E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.579987 GB ] [ VIRT MEM : 8.526943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.711729 s ] [ CPU TIME: 4969.751749 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.571873 GB ] [ VIRT MEM : 8.513073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.713343 s ] [ CPU TIME: 4969.868211 s ] <<<<< .. + +* Energy of state 1 -231.2610704788277 +* S^2 of state 1 0.2594982049736248E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.574902 GB ] [ VIRT MEM : 8.513073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.114006 s ] [ CPU TIME: 4987.237470 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.574902 GB ] [ VIRT MEM : 8.513073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.114464 s ] [ CPU TIME: 4987.270254 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -231.2610704788277 + +.. >>>>> [ RES MEM : 2.567013 GB ] [ VIRT MEM : 8.505024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.127944 s ] [ CPU TIME: 4988.224327 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.567013 GB ] [ VIRT MEM : 8.505024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.128380 s ] [ CPU TIME: 4988.255645 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21618 +* Number of fragmented tasks 569 +* Number of threads for PT2 72 +* Memory (Gb) 0.2288920342922211 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5299886222 0.121E-02 1.1905751426 0.0647057194 11.5753 + 7 -231.5307956951 0.849E-03 1.1935843133 0.0648749593 12.7184 + 8 -231.5302874513 0.901E-03 1.1910882471 0.0647666383 13.7253 + 9 -231.5305919189 0.838E-03 1.1929648070 0.0648109979 15.5356 + 12 -231.5308750674 0.640E-03 1.1932955930 0.0649098646 17.7224 + 14 -231.5310623288 0.657E-03 1.1942874338 0.0649516787 20.2866 + 17 -231.5314710216 0.585E-03 1.1961252314 0.0650455724 21.8193 + 18 -231.5313068295 0.523E-03 1.1952730572 0.0650151322 23.0695 + 19 -231.5312275841 0.500E-03 1.1945196158 0.0650123045 24.2434 + 20 -231.5312162761 0.474E-03 1.1942670484 0.0650216707 25.3102 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.788536 GB ] [ VIRT MEM : 8.700016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.452610 s ] [ CPU TIME: 6864.958602 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.788536 GB ] [ VIRT MEM : 8.700016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.453043 s ] [ CPU TIME: 6864.989886 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6801387441753974 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.26107048 +# PT2 -0.26986381 0.00045480 +# rPT2 -0.25340329 0.00042705 +# +# E+PT2 -231.53093429 0.00045480 +# E+rPT2 -231.51447377 0.00042705 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 2.594982049736248E-002 + E = -231.261070478828 + Variance = 1.19296650839483 + PT norm = 0.254868135742728 + PT2 = -0.269863807042857 + rPT2 = -0.253403294949552 + E+PT2 = -231.530934285871 +/- 4.547953317022719E-004 + E+rPT2 = -231.514473773777 +/- 4.270548053252943E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.300313702095 + Vee = 279.072521387424 + Vecp = 0.000000000000000E+000 + T = 231.086902861304 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3109 -231.57695433 + -0.3700 -231.57655525 + -0.4282 -231.57562601 + -0.4833 -231.57350468 + -0.5321 -231.57068482 + -0.5680 -231.56991913 + -0.5944 -231.57007081 + =========== =================== + +* Number of unique alpha determinants 5636 +* Number of unique beta determinants 5636 + +.. >>>>> [ RES MEM : 2.790405 GB ] [ VIRT MEM : 8.700016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.628605 s ] [ CPU TIME: 6877.511425 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7109548524022102E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.2610750429 0.025955 0.175E-01 + 2 -231.3219568699 0.016403 0.837E-03 + 3 -231.3228286173 0.015790 0.103E-03 + 4 -231.3229583436 0.015854 0.247E-05 + 5 -231.3229638877 0.015848 0.151E-06 + 6 -231.3229641776 0.015847 0.818E-08 + 7 -231.3229641951 0.015847 0.402E-09 + 8 -231.3229641960 0.015847 0.165E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.826454 GB ] [ VIRT MEM : 8.751297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.641380 s ] [ CPU TIME: 6950.247587 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.810177 GB ] [ VIRT MEM : 8.723457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.644095 s ] [ CPU TIME: 6950.442872 s ] <<<<< .. + +* Energy of state 1 -231.3229641959902 +* S^2 of state 1 0.1584721261248026E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.796570 GB ] [ VIRT MEM : 8.705704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.538752 s ] [ CPU TIME: 6992.449188 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.796570 GB ] [ VIRT MEM : 8.705704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.539238 s ] [ CPU TIME: 6992.484600 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -231.3229641959902 + +.. >>>>> [ RES MEM : 2.796604 GB ] [ VIRT MEM : 8.705704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.552521 s ] [ CPU TIME: 6993.437833 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.796604 GB ] [ VIRT MEM : 8.705704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.552998 s ] [ CPU TIME: 6993.472474 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 52574 +* Number of fragmented tasks 9553 +* Number of threads for PT2 72 +* Memory (Gb) 0.4507726848125458 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5357833397 0.779E-03 1.0260356244 0.0468573867 13.5570 + 6 -231.5360029643 0.513E-03 1.0262560597 0.0469235463 15.3964 + 7 -231.5357142059 0.529E-03 1.0233014259 0.0469225353 17.4715 + 8 -231.5354753621 0.518E-03 1.0224444347 0.0468541083 21.3055 + 11 -231.5354824133 0.463E-03 1.0192668312 0.0470021916 24.8919 + 14 -231.5355396575 0.394E-03 1.0195187554 0.0470017668 27.1234 + 16 -231.5356237881 0.348E-03 1.0198674326 0.0470210382 28.2527 + 17 -231.5355528363 0.357E-03 1.0192756446 0.0470142972 29.3868 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.078167 GB ] [ VIRT MEM : 8.932140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.166673 s ] [ CPU TIME: 9248.501691 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 3.078167 GB ] [ VIRT MEM : 8.932140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.167152 s ] [ CPU TIME: 9248.536538 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7473844938122856 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.32296420 +# PT2 -0.21258864 0.00035657 +# rPT2 -0.20304273 0.00034056 +# +# E+PT2 -231.53555284 0.00035657 +# E+rPT2 -231.52600693 0.00034056 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 1.584721261248026E-002 + E = -231.322964195990 + Variance = 1.01927564456788 + PT norm = 0.216827805441086 + PT2 = -0.212588640299214 + rPT2 = -0.203042729087097 + E+PT2 = -231.535552836289 +/- 3.565748166206746E-004 + E+rPT2 = -231.526006925077 +/- 3.405634646728610E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.315476909149 + Vee = 278.994840684771 + Vecp = 0.000000000000000E+000 + T = 231.117853053848 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2534 -231.57250606 + -0.3109 -231.57461150 + -0.3700 -231.57520203 + -0.4282 -231.57499181 + -0.4833 -231.57374264 + -0.5321 -231.57178877 + -0.5680 -231.57111891 + =========== =================== + +* Number of unique alpha determinants 10687 +* Number of unique beta determinants 10685 + +.. >>>>> [ RES MEM : 3.082584 GB ] [ VIRT MEM : 8.932140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.625406 s ] [ CPU TIME: 9281.394026 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1403382122516632 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.3229648848 0.015849 0.115E-01 + 2 -231.3668113638 0.007652 0.407E-03 + 3 -231.3675090919 0.007379 0.798E-04 + 4 -231.3675863863 0.007420 0.294E-05 + 5 -231.3675923627 0.007425 0.237E-06 + 6 -231.3675927866 0.007425 0.118E-07 + 7 -231.3675928140 0.007425 0.499E-09 + 8 -231.3675928153 0.007425 0.235E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.152020 GB ] [ VIRT MEM : 9.034691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.867331 s ] [ CPU TIME: 9514.236792 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.119061 GB ] [ VIRT MEM : 8.979019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.872314 s ] [ CPU TIME: 9514.595225 s ] <<<<< .. + +* Energy of state 1 -231.3675928153287 +* S^2 of state 1 0.7425489788225253E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.086922 GB ] [ VIRT MEM : 8.941906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.015113 s ] [ CPU TIME: 9560.362830 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 3.086922 GB ] [ VIRT MEM : 8.941906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.015728 s ] [ CPU TIME: 9560.407290 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -231.3675928153287 + +.. >>>>> [ RES MEM : 3.096443 GB ] [ VIRT MEM : 8.951694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.043556 s ] [ CPU TIME: 9562.405432 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 3.096443 GB ] [ VIRT MEM : 8.951694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.044099 s ] [ CPU TIME: 9562.445362 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 112062 +* Number of fragmented tasks 12764 +* Number of threads for PT2 72 +* Memory (Gb) 0.8945339858531952 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5401329680 0.104E-02 0.8891041493 0.0353851816 17.2808 + 4 -231.5397682947 0.905E-03 0.8857332501 0.0353849089 23.9542 + 7 -231.5392982407 0.728E-03 0.8786257960 0.0354743802 27.7262 + 8 -231.5390359832 0.690E-03 0.8782730101 0.0353855227 31.1083 + 9 -231.5393723769 0.698E-03 0.8804008818 0.0354352939 32.8082 + 10 -231.5396106093 0.669E-03 0.8819444300 0.0354713337 34.7873 + 11 -231.5396475439 0.604E-03 0.8809098567 0.0355291306 36.0142 + 12 -231.5398895624 0.609E-03 0.8822844816 0.0355734188 38.4512 + 13 -231.5399436511 0.562E-03 0.8829964334 0.0355683718 40.0012 + 14 -231.5398437696 0.529E-03 0.8820216265 0.0355605075 42.8553 + 15 -231.5401558656 0.586E-03 0.8842463072 0.0356026015 44.6889 + 17 -231.5401486122 0.590E-03 0.8843471625 0.0355939438 46.8494 + 18 -231.5398663566 0.625E-03 0.8830319502 0.0355325056 49.3302 + 19 -231.5396287550 0.638E-03 0.8819287406 0.0354811283 51.8913 + 20 -231.5395152553 0.578E-03 0.8814222133 0.0354571445 53.5217 + 22 -231.5391976112 0.575E-03 0.8799054796 0.0353868619 55.9322 + 24 -231.5391263091 0.552E-03 0.8792459057 0.0353856633 59.3652 + 25 -231.5389734224 0.551E-03 0.8783372654 0.0353579901 61.1122 + 26 -231.5389525894 0.533E-03 0.8783403528 0.0353531342 62.8802 + 27 -231.5390141187 0.517E-03 0.8787982894 0.0353591955 65.2352 + 29 -231.5392619505 0.511E-03 0.8796417132 0.0354237217 70.1122 + 30 -231.5393534355 0.502E-03 0.8802461370 0.0354369389 71.6181 + 31 -231.5392709562 0.468E-03 0.8800757187 0.0354098934 72.8733 + 32 -231.5394268651 0.479E-03 0.8813147924 0.0354290213 76.1772 + 34 -231.5395391297 0.448E-03 0.8816807038 0.0354584425 79.9012 + 35 -231.5396344808 0.446E-03 0.8823375287 0.0354722524 81.0522 + 36 -231.5396183801 0.433E-03 0.8820995547 0.0354746925 82.7292 + 38 -231.5397778258 0.425E-03 0.8830003419 0.0355021896 84.7033 + 40 -231.5398300846 0.402E-03 0.8829271074 0.0355250904 87.7243 + 41 -231.5398569968 0.393E-03 0.8830986646 0.0355294912 89.5503 + 42 -231.5398532935 0.357E-03 0.8827898240 0.0355397039 91.8852 + 43 -231.5399075223 0.353E-03 0.8832189517 0.0355465141 94.1352 + 45 -231.5399942604 0.354E-03 0.8834565040 0.0355712194 95.7925 + 47 -231.5399166666 0.351E-03 0.8834905801 0.0355388380 99.5162 + 49 -231.5398925046 0.325E-03 0.8834626709 0.0355289398 101.3868 + 50 -231.5399132734 0.319E-03 0.8837559121 0.0355270569 104.0096 + 52 -231.5400634924 0.323E-03 0.8847890142 0.0355480771 105.4596 + 53 -231.5400564547 0.317E-03 0.8847994484 0.0355447871 107.5527 + 54 -231.5400661985 0.311E-03 0.8849319045 0.0355458093 109.6052 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.854027 GB ] [ VIRT MEM : 9.610958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.038339 s ] [ CPU TIME: 17420.174145 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 3.854027 GB ] [ VIRT MEM : 9.610958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.038936 s ] [ CPU TIME: 17420.216683 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7949159595293812 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.36759282 +# PT2 -0.17241294 0.00031134 +# rPT2 -0.16649627 0.00030066 +# +# E+PT2 -231.54000575 0.00031134 +# E+rPT2 -231.53408908 0.00030066 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 7.425489788225253E-003 + E = -231.367592815329 + Variance = 0.884566613933641 + PT norm = 0.188510912607648 + PT2 = -0.172412939630528 + rPT2 = -0.166496267630697 + E+PT2 = -231.540005754959 +/- 3.113425694842621E-004 + E+rPT2 = -231.534089082959 +/- 3.006582677887478E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.287961751214 + Vee = 278.910065409315 + Vecp = 0.000000000000000E+000 + T = 231.130484552031 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2030 -231.57090931 + -0.2534 -231.57176537 + -0.3109 -231.57334623 + -0.3700 -231.57410205 + -0.4282 -231.57420104 + -0.4833 -231.57344518 + -0.5321 -231.57205229 + =========== =================== + +* Number of unique beta determinants 22074 +* Number of unique alpha determinants 22146 + +.. >>>>> [ RES MEM : 3.851757 GB ] [ VIRT MEM : 9.603737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.622913 s ] [ CPU TIME: 17533.547258 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2828324548900127 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.3675931996 0.007426 0.610E-02 + 2 -231.3917517489 0.003568 0.415E-03 + 3 -231.3924702943 0.003509 0.458E-04 + 4 -231.3925738124 0.003620 0.892E-05 + 5 -231.3925898949 0.003663 0.160E-05 + 6 -231.3925920086 0.003672 0.419E-07 + 7 -231.3925921302 0.003670 0.323E-08 + 8 -231.3925921380 0.003670 0.234E-09 + 9 -231.3925921386 0.003670 0.186E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.045021 GB ] [ VIRT MEM : 9.815311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.456698 s ] [ CPU TIME: 18519.044675 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.971806 GB ] [ VIRT MEM : 9.704464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.469093 s ] [ CPU TIME: 18519.935447 s ] <<<<< .. + +* Energy of state 1 -231.3925921385954 +* S^2 of state 1 0.3669655717659197E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.903019 GB ] [ VIRT MEM : 9.630730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.583879 s ] [ CPU TIME: 18580.753108 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.903019 GB ] [ VIRT MEM : 9.630730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.584663 s ] [ CPU TIME: 18580.809795 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -231.3925921385954 + +.. >>>>> [ RES MEM : 3.917950 GB ] [ VIRT MEM : 9.647724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.643673 s ] [ CPU TIME: 18585.047353 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.917950 GB ] [ VIRT MEM : 9.647724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.644445 s ] [ CPU TIME: 18585.102775 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 219743 +* Number of fragmented tasks 15055 +* Number of threads for PT2 72 +* Memory (Gb) 1.782056587934494 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5446458117 0.999E-03 0.8133504427 0.0299087799 31.9581 + 4 -231.5436614201 0.119E-02 0.8068206884 0.0297777409 39.1032 + 5 -231.5431808184 0.104E-02 0.8031177156 0.0297486197 42.7238 + 6 -231.5429101627 0.882E-03 0.8027160548 0.0296553086 44.3528 + 7 -231.5430650668 0.757E-03 0.8030813817 0.0296879617 48.7342 + 8 -231.5428761930 0.680E-03 0.8008996094 0.0296854078 53.1711 + 9 -231.5425038202 0.710E-03 0.8003443028 0.0295611299 59.2579 + 11 -231.5424539450 0.574E-03 0.8022191934 0.0294809819 60.9764 + 12 -231.5427564858 0.616E-03 0.8031205918 0.0295622815 66.4984 + 13 -231.5425685663 0.597E-03 0.8022656414 0.0295247658 67.8263 + 14 -231.5426899796 0.566E-03 0.8025586413 0.0295586405 71.6562 + 16 -231.5427487504 0.694E-03 0.8031965899 0.0295574299 73.6155 + 17 -231.5428776980 0.698E-03 0.8039636624 0.0295867211 80.0272 + 19 -231.5427506041 0.638E-03 0.8029062212 0.0295750034 85.1934 + 20 -231.5427848802 0.606E-03 0.8036829734 0.0295616360 88.7742 + 21 -231.5428542320 0.580E-03 0.8043627736 0.0295704964 90.8171 + 22 -231.5429241470 0.543E-03 0.8045605752 0.0295933724 94.3276 + 23 -231.5427999868 0.533E-03 0.8038476004 0.0295688340 95.4681 + 24 -231.5429243800 0.526E-03 0.8045788195 0.0295902711 97.6030 + 25 -231.5430061081 0.511E-03 0.8045921883 0.0296196179 100.9014 + 26 -231.5430606072 0.494E-03 0.8050587745 0.0296217769 103.7487 + 27 -231.5432356439 0.507E-03 0.8058723450 0.0296608462 109.0472 + 28 -231.5433930543 0.508E-03 0.8063439368 0.0297077755 111.5150 + 29 -231.5435266577 0.508E-03 0.8069382607 0.0297371982 115.6272 + 30 -231.5435412816 0.491E-03 0.8070372515 0.0297418971 119.7782 + 31 -231.5435956225 0.478E-03 0.8076370209 0.0297407184 121.1209 + 32 -231.5437269433 0.481E-03 0.8084383414 0.0297636914 126.6681 + 34 -231.5437509879 0.433E-03 0.8087383317 0.0297625314 128.3398 + 35 -231.5438153477 0.425E-03 0.8088965038 0.0297824657 131.7725 + 37 -231.5438226748 0.403E-03 0.8088238412 0.0297905682 136.7844 + 38 -231.5438417087 0.370E-03 0.8089040481 0.0297939285 139.3602 + 39 -231.5439574870 0.379E-03 0.8093200050 0.0298215383 141.4032 + 41 -231.5441590916 0.400E-03 0.8101757495 0.0298673908 143.1334 + 42 -231.5441422296 0.390E-03 0.8101850755 0.0298602610 147.1243 + 43 -231.5441288478 0.379E-03 0.8101042247 0.0298567834 149.9279 + 44 -231.5441304836 0.371E-03 0.8098703614 0.0298654781 152.2941 + 45 -231.5442133617 0.372E-03 0.8102245171 0.0298838711 156.7258 + 47 -231.5443461030 0.363E-03 0.8110801427 0.0299030109 159.1263 + 48 -231.5443683328 0.356E-03 0.8112515102 0.0299065954 170.4581 + 50 -231.5443671475 0.346E-03 0.8111544248 0.0299116330 171.7440 + 53 -231.5442671674 0.335E-03 0.8104421824 0.0298974694 174.1541 + 54 -231.5441751367 0.332E-03 0.8102376623 0.0298694595 176.2231 + 58 -231.5442192728 0.312E-03 0.8101811989 0.0298886428 178.6952 + 60 -231.5443656713 0.318E-03 0.8110805989 0.0299121794 187.2152 + 62 -231.5443360080 0.307E-03 0.8111182137 0.0298991250 192.9513 + 67 -231.5443511415 0.286E-03 0.8111741401 0.0299035666 194.0343 + 68 -231.5443253760 0.283E-03 0.8110294997 0.0298991990 195.3457 + 69 -231.5442610305 0.276E-03 0.8105946501 0.0298903803 200.3321 + 74 -231.5442407266 0.260E-03 0.8103136995 0.0298899619 204.3252 + 75 -231.5442543828 0.257E-03 0.8103614499 0.0298940959 209.9817 + 77 -231.5442487355 0.253E-03 0.8102616388 0.0298959837 212.6323 + 78 -231.5441862041 0.250E-03 0.8099629438 0.0298811329 214.6684 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.815304 GB ] [ VIRT MEM : 10.219711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 485.934705 s ] [ CPU TIME: 33980.238178 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 4.815304 GB ] [ VIRT MEM : 10.219711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 485.935501 s ] [ CPU TIME: 33980.294954 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8199663668493186 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.39259214 +# PT2 -0.15158080 0.00024691 +# rPT2 -0.14718291 0.00023975 +# +# E+PT2 -231.54417294 0.00024691 +# E+rPT2 -231.53977505 0.00023975 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.669655717659197E-003 + E = -231.392592138595 + Variance = 0.809844885985642 + PT norm = 0.172859670707577 + PT2 = -0.151580800603688 + rPT2 = -0.147182906797102 + E+PT2 = -231.544172939199 +/- 2.469137602771692E-004 + E+rPT2 = -231.539775045393 +/- 2.397499209732528E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.259502539959 + Vee = 278.847737527422 + Vecp = 0.000000000000000E+000 + T = 231.139353899403 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1665 -231.58310652 + -0.2030 -231.57517459 + -0.2534 -231.57375854 + -0.3109 -231.57425084 + -0.3700 -231.57459860 + -0.4282 -231.57457933 + -0.4833 -231.57392697 + =========== =================== + +* Number of unique beta determinants 45836 +* Number of unique alpha determinants 45503 + +.. >>>>> [ RES MEM : 4.893803 GB ] [ VIRT MEM : 10.296398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 490.275738 s ] [ CPU TIME: 34291.574746 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5701015479862690 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.3925921622 0.003670 0.285E-02 + 2 -231.4038731174 0.003027 0.516E-03 + 3 -231.4045517446 0.003259 0.103E-03 + 4 -231.4047870850 0.003548 0.388E-04 + 5 -231.4048548063 0.003650 0.211E-05 + 6 -231.4048602057 0.003646 0.212E-06 + 7 -231.4048607774 0.003627 0.221E-07 + 8 -231.4048608357 0.003620 0.308E-08 + 9 -231.4048608423 0.003618 0.310E-09 + 10 -231.4048608431 0.003618 0.347E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.064766 GB ] [ VIRT MEM : 10.528374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 530.070994 s ] [ CPU TIME: 37091.567644 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.757225 GB ] [ VIRT MEM : 10.160686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 530.149321 s ] [ CPU TIME: 37097.193151 s ] <<<<< .. + +* Energy of state 1 -231.4048608431347 +* S^2 of state 1 0.3618120927080228E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.750168 GB ] [ VIRT MEM : 10.150429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.253527 s ] [ CPU TIME: 37188.068964 s ] <<<<< .. + +* Number of generators 327679 + +.. >>>>> [ RES MEM : 4.750168 GB ] [ VIRT MEM : 10.150429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.254654 s ] [ CPU TIME: 37188.150267 s ] <<<<< .. + +* Number of selectors 327679 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -231.4048608431347 + +.. >>>>> [ RES MEM : 4.789188 GB ] [ VIRT MEM : 10.190475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.381494 s ] [ CPU TIME: 37197.258437 s ] <<<<< .. + +* Number of generators 327679 + +.. >>>>> [ RES MEM : 4.789188 GB ] [ VIRT MEM : 10.190475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.382637 s ] [ CPU TIME: 37197.340862 s ] <<<<< .. + +* Number of selectors 327679 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 418575 +* Number of fragmented tasks 16641 +* Number of threads for PT2 72 +* Memory (Gb) 3.557101765014231 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5456490178 0.426E-02 0.7702920055 0.0269961766 58.8080 + 4 -231.5461457742 0.291E-02 0.7753854063 0.0270345017 63.9549 + 5 -231.5464634063 0.227E-02 0.7766381753 0.0270977384 69.3089 + 6 -231.5460012851 0.189E-02 0.7747602925 0.0269861162 82.6550 + 8 -231.5458840734 0.139E-02 0.7717100686 0.0270494391 92.8419 + 9 -231.5461743646 0.126E-02 0.7722195025 0.0271525741 107.6334 + 10 -231.5466548275 0.122E-02 0.7744359900 0.0272684575 111.4479 + 11 -231.5466318484 0.110E-02 0.7731082930 0.0273064286 113.7947 + 14 -231.5471225467 0.920E-03 0.7762133868 0.0273690753 128.7965 + 18 -231.5474411352 0.787E-03 0.7774948432 0.0274448284 140.8713 + 19 -231.5474179441 0.744E-03 0.7775543375 0.0274318458 145.3811 + 20 -231.5474002445 0.706E-03 0.7780389812 0.0274069102 155.3550 + 21 -231.5474203512 0.642E-03 0.7786283504 0.0273953432 159.3169 + 24 -231.5471424023 0.601E-03 0.7778269299 0.0273242402 164.4589 + 25 -231.5471269771 0.576E-03 0.7778017337 0.0273178446 171.4199 + 26 -231.5469423368 0.588E-03 0.7769177625 0.0272804753 172.7363 + 27 -231.5468720565 0.570E-03 0.7767701133 0.0272609492 179.7682 + 28 -231.5467749913 0.558E-03 0.7759031909 0.0272543604 188.6392 + 30 -231.5466080471 0.553E-03 0.7745164586 0.0272397290 198.6170 + 32 -231.5464059134 0.541E-03 0.7735153881 0.0271940123 206.6178 + 34 -231.5463764579 0.512E-03 0.7731236729 0.0271958034 216.1839 + 37 -231.5466355323 0.505E-03 0.7746965229 0.0272418714 217.4299 + 40 -231.5466686074 0.476E-03 0.7747969599 0.0272495097 220.1169 + 41 -231.5467115456 0.466E-03 0.7751814801 0.0272535130 241.5969 + 43 -231.5466529572 0.449E-03 0.7749825742 0.0272386338 250.9819 + 45 -231.5467361369 0.432E-03 0.7754262998 0.0272535414 255.2431 + 47 -231.5466689134 0.427E-03 0.7753277012 0.0272332745 259.6939 + 48 -231.5466102847 0.422E-03 0.7750571645 0.0272218027 265.6646 + 50 -231.5466636978 0.413E-03 0.7752635698 0.0272357691 271.8309 + 52 -231.5466968536 0.398E-03 0.7753017413 0.0272461263 273.0419 + 53 -231.5467877327 0.400E-03 0.7757347288 0.0272652843 274.1339 + 55 -231.5467577439 0.387E-03 0.7754637048 0.0272608588 285.8999 + 58 -231.5468543596 0.368E-03 0.7756104996 0.0272940667 286.9670 + 63 -231.5467998155 0.344E-03 0.7754533207 0.0272801035 297.1731 + 67 -231.5466686648 0.326E-03 0.7745975234 0.0272588896 303.9389 + 69 -231.5467225222 0.322E-03 0.7748633132 0.0272703744 312.0680 + 71 -231.5466495418 0.317E-03 0.7743448308 0.0272599632 319.4441 + 73 -231.5466841994 0.299E-03 0.7744288354 0.0272695781 326.9319 + 76 -231.5466542480 0.306E-03 0.7742543903 0.0272632743 331.6618 + 78 -231.5465723835 0.304E-03 0.7737863384 0.0272488507 336.5109 + 80 -231.5465451882 0.293E-03 0.7737147286 0.0272425271 343.5939 + 82 -231.5465946072 0.288E-03 0.7741666174 0.0272464177 345.2552 + 83 -231.5466093649 0.285E-03 0.7742991783 0.0272475480 347.5811 + 86 -231.5465762529 0.278E-03 0.7741977942 0.0272373730 351.3229 + 87 -231.5465451611 0.271E-03 0.7741214212 0.0272286884 352.6933 + 91 -231.5465557747 0.269E-03 0.7743534623 0.0272267261 367.4217 + 92 -231.5465532471 0.266E-03 0.7742896371 0.0272282460 373.4349 + 93 -231.5465520817 0.263E-03 0.7742810454 0.0272279276 375.5809 + 98 -231.5465128130 0.250E-03 0.7741484937 0.0272182857 387.7021 + 101 -231.5465785754 0.250E-03 0.7745857116 0.0272282229 393.8057 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.241413 GB ] [ VIRT MEM : 10.214367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 929.459582 s ] [ CPU TIME: 65459.288513 s ] <<<<< .. + +* Number of generators 327679 + +.. >>>>> [ RES MEM : 5.241413 GB ] [ VIRT MEM : 10.214367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 929.460755 s ] [ CPU TIME: 65459.373200 s ] <<<<< .. + +* Number of selectors 327679 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8318299588086465 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.40486084 +# PT2 -0.14176210 0.00023836 +# rPT2 -0.13800361 0.00023204 +# +# E+PT2 -231.54662294 0.00023836 +# E+rPT2 -231.54286445 0.00023204 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.618120927080228E-003 + E = -231.404860843135 + Variance = 0.774887653711685 + PT norm = 0.165029474761260 + PT2 = -0.141762100206133 + rPT2 = -0.138003609501818 + E+PT2 = -231.546622943341 +/- 2.383591014710536E-004 + E+rPT2 = -231.542864452637 +/- 2.320395670830523E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.261535994439 + Vee = 278.821946570357 + Vecp = 0.000000000000000E+000 + T = 231.154909606407 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1472 -231.58931129 + -0.1665 -231.58496498 + -0.2030 -231.57759531 + -0.2534 -231.57537300 + -0.3109 -231.57527501 + -0.3700 -231.57533124 + -0.4282 -231.57518784 + =========== =================== + +* Number of unique beta determinants 93686 +* Number of unique alpha determinants 92369 + +.. >>>>> [ RES MEM : 5.347980 GB ] [ VIRT MEM : 10.314251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 939.694062 s ] [ CPU TIME: 66193.163507 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.146028187125921 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4048609145 0.003618 0.123E-02 + 2 -231.4099728475 0.003892 0.173E-03 + 3 -231.4101998046 0.004018 0.394E-04 + 4 -231.4102930529 0.004199 0.166E-04 + 5 -231.4103275685 0.004284 0.117E-05 + 6 -231.4103310951 0.004272 0.170E-06 + 7 -231.4103315556 0.004259 0.285E-07 + 8 -231.4103316177 0.004254 0.355E-08 + 9 -231.4103316256 0.004253 0.382E-09 + 10 -231.4103316265 0.004253 0.451E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.954636 GB ] [ VIRT MEM : 11.041393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1037.790203 s ] [ CPU TIME: 73037.420987 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.339432 GB ] [ VIRT MEM : 10.307495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1037.868489 s ] [ CPU TIME: 73042.792097 s ] <<<<< .. + +* Energy of state 1 -231.4103316265216 +* S^2 of state 1 0.4253015969338674E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.337147 GB ] [ VIRT MEM : 10.303585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1045.948876 s ] [ CPU TIME: 73188.190267 s ] <<<<< .. + +* Number of generators 655355 + +.. >>>>> [ RES MEM : 5.337147 GB ] [ VIRT MEM : 10.303585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1045.950772 s ] [ CPU TIME: 73188.326753 s ] <<<<< .. + +* Number of selectors 655355 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -231.4103316265216 + +.. >>>>> [ RES MEM : 5.413754 GB ] [ VIRT MEM : 10.380844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1046.255066 s ] [ CPU TIME: 73210.169441 s ] <<<<< .. + +* Number of generators 655355 + +.. >>>>> [ RES MEM : 5.413754 GB ] [ VIRT MEM : 10.380844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1046.256942 s ] [ CPU TIME: 73210.304453 s ] <<<<< .. + +* Number of selectors 655355 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 830150 +* Number of fragmented tasks 17613 +* Number of threads for PT2 72 +* Memory (Gb) 7.107228841073811 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5449306253 0.111E-02 0.7433570436 0.0256183046 104.0488 + 4 -231.5466634509 0.204E-02 0.7533758673 0.0259149703 112.5200 + 5 -231.5463172722 0.162E-02 0.7515830265 0.0258484495 129.4038 + 6 -231.5478138785 0.205E-02 0.7578502624 0.0261765692 149.3621 + 8 -231.5484027069 0.160E-02 0.7591964126 0.0263412171 171.5828 + 12 -231.5484968075 0.109E-02 0.7588413482 0.0263848677 201.2928 + 14 -231.5475622752 0.114E-02 0.7541371339 0.0261925710 203.3978 + 15 -231.5476932505 0.107E-02 0.7558392909 0.0261863714 222.9310 + 18 -231.5471334277 0.950E-03 0.7532133263 0.0260725894 234.8048 + 19 -231.5471445357 0.898E-03 0.7533619459 0.0260715217 241.8458 + 20 -231.5470671190 0.877E-03 0.7536822850 0.0260306002 260.8971 + 22 -231.5466534447 0.845E-03 0.7518458672 0.0259392685 266.6838 + 23 -231.5467932062 0.819E-03 0.7527265187 0.0259622855 269.1776 + 24 -231.5466613586 0.795E-03 0.7520745326 0.0259310071 270.8339 + 26 -231.5465007513 0.744E-03 0.7515568410 0.0258903550 283.9644 + 27 -231.5466637969 0.734E-03 0.7520685383 0.0259336388 314.1484 + 30 -231.5467206602 0.677E-03 0.7525744615 0.0259403610 330.4983 + 32 -231.5467435518 0.640E-03 0.7526728831 0.0259414718 341.5828 + 35 -231.5467690035 0.587E-03 0.7527391784 0.0259496271 352.4635 + 36 -231.5467714295 0.570E-03 0.7526526139 0.0259551562 369.9753 + 40 -231.5470381007 0.530E-03 0.7542694923 0.0260021897 385.4438 + 41 -231.5470653060 0.518E-03 0.7545591200 0.0260021586 401.7818 + 42 -231.5469953645 0.510E-03 0.7538956280 0.0259975202 410.4648 + 44 -231.5470186535 0.490E-03 0.7539755387 0.0260011898 414.1678 + 47 -231.5470169095 0.447E-03 0.7540634972 0.0259950314 432.1969 + 49 -231.5471302769 0.461E-03 0.7546654255 0.0260210841 439.0768 + 51 -231.5472300046 0.449E-03 0.7550830580 0.0260433853 443.1228 + 53 -231.5472463586 0.452E-03 0.7551496565 0.0260465981 460.9166 + 56 -231.5471148912 0.439E-03 0.7543041966 0.0260260407 480.2349 + 62 -231.5471795278 0.417E-03 0.7548583740 0.0260302529 490.7648 + 65 -231.5472395934 0.411E-03 0.7550220703 0.0260468721 491.9371 + 68 -231.5472675762 0.392E-03 0.7551921061 0.0260507916 504.4959 + 69 -231.5472911968 0.387E-03 0.7552871760 0.0260567129 512.6624 + 72 -231.5472366567 0.387E-03 0.7547685017 0.0260545473 513.8211 + 73 -231.5472291499 0.382E-03 0.7547213409 0.0260534888 520.2258 + 74 -231.5472705788 0.379E-03 0.7549505066 0.0260608886 535.7528 + 76 -231.5472402871 0.372E-03 0.7549047687 0.0260497968 537.7659 + 77 -231.5472617663 0.368E-03 0.7550692908 0.0260534469 552.9928 + 81 -231.5472214822 0.353E-03 0.7549258380 0.0260429487 560.9580 + 82 -231.5472618419 0.359E-03 0.7550678817 0.0260522869 565.1258 + 83 -231.5472905040 0.355E-03 0.7552684491 0.0260565443 569.4578 + 85 -231.5472969833 0.348E-03 0.7552190040 0.0260608586 572.3908 + 87 -231.5473349730 0.342E-03 0.7554315069 0.0260675798 583.6678 + 90 -231.5471406541 0.342E-03 0.7545556259 0.0260249554 592.9478 + 91 -231.5472188799 0.347E-03 0.7549597604 0.0260399117 602.4868 + 92 -231.5472261814 0.343E-03 0.7551579980 0.0260369161 606.1251 + 93 -231.5472414363 0.340E-03 0.7553546063 0.0260366320 608.5329 + 94 -231.5472132709 0.337E-03 0.7551994316 0.0260312771 611.0718 + 97 -231.5471308289 0.325E-03 0.7548851551 0.0260116935 617.9198 + 98 -231.5471756506 0.324E-03 0.7551478993 0.0260193218 626.5088 + 104 -231.5470963668 0.315E-03 0.7545527989 0.0260085724 642.6193 + 107 -231.5471198582 0.309E-03 0.7547169255 0.0260121533 650.7168 + 109 -231.5470636569 0.308E-03 0.7543792485 0.0260022473 654.2178 + 110 -231.5470363567 0.306E-03 0.7542437551 0.0259967921 655.3698 + 113 -231.5470633034 0.292E-03 0.7544683496 0.0259982739 658.5378 + 114 -231.5471205952 0.295E-03 0.7548220272 0.0260076702 679.6128 + 120 -231.5471116214 0.284E-03 0.7546015396 0.0260108342 683.7008 + 122 -231.5470631289 0.289E-03 0.7543984499 0.0260000082 685.2038 + 123 -231.5470508840 0.287E-03 0.7543087038 0.0259988131 698.1911 + 124 -231.5470731369 0.285E-03 0.7545038919 0.0260010963 719.3208 + 131 -231.5471587677 0.267E-03 0.7549471250 0.0260186887 731.7628 + 132 -231.5471372630 0.266E-03 0.7548329157 0.0260141623 734.6409 + 133 -231.5471647540 0.266E-03 0.7550104381 0.0260185210 741.2932 + 137 -231.5471737790 0.260E-03 0.7550027152 0.0260219927 757.1288 + 143 -231.5471451901 0.255E-03 0.7548215547 0.0260185306 774.8504 + 147 -231.5471428604 0.248E-03 0.7546876552 0.0260219199 785.3850 + 148 -231.5471642107 0.247E-03 0.7547825238 0.0260263616 788.9180 + 150 -231.5471684790 0.244E-03 0.7548084636 0.0260270976 793.2117 + 152 -231.5471924189 0.242E-03 0.7549321666 0.0260322990 806.2241 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.411381 GB ] [ VIRT MEM : 10.783447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1855.081123 s ] [ CPU TIME: 131089.838541 s ] <<<<< .. + +* Number of generators 655355 + +.. >>>>> [ RES MEM : 6.411381 GB ] [ VIRT MEM : 10.783447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1855.082988 s ] [ CPU TIME: 131089.972998 s ] <<<<< .. + +* Number of selectors 655355 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8376233217662622 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.41033163 +# PT2 -0.13686079 0.00024211 +# rPT2 -0.13338839 0.00023597 +# +# E+PT2 -231.54719242 0.00024211 +# E+rPT2 -231.54372001 0.00023597 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 4.253015969338674E-003 + E = -231.410331626522 + Variance = 0.754932166608945 + PT norm = 0.161345278810262 + PT2 = -0.136860792412672 + rPT2 = -0.133388386064272 + E+PT2 = -231.547192418934 +/- 2.421104692261189E-004 + E+rPT2 = -231.543720012586 +/- 2.359676878236846E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.265130282515 + Vee = 278.808865622239 + Vecp = 0.000000000000000E+000 + T = 231.166114059214 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1380 -231.56844726 + -0.1472 -231.58302069 + -0.1665 -231.58356047 + -0.2030 -231.57798243 + -0.2534 -231.57586684 + -0.3109 -231.57563483 + -0.3700 -231.57560804 + =========== =================== + +* Number of unique beta determinants 188842 +* Number of unique alpha determinants 188096 + +.. >>>>> [ RES MEM : 6.312126 GB ] [ VIRT MEM : 10.870525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1880.141440 s ] [ CPU TIME: 132857.538306 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.296274404972792 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4103316338 0.004253 0.696E-03 + 2 -231.4132032802 0.004727 0.592E-04 + 3 -231.4132871546 0.004838 0.117E-04 + 4 -231.4133090969 0.004976 0.312E-05 + 5 -231.4133157241 0.005064 0.344E-06 + 6 -231.4133166430 0.005069 0.885E-07 + 7 -231.4133168280 0.005071 0.160E-07 + 8 -231.4133168732 0.005065 0.317E-08 + 9 -231.4133168804 0.005063 0.428E-09 + 10 -231.4133168814 0.005063 0.537E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.091255 GB ] [ VIRT MEM : 11.869087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2117.934097 s ] [ CPU TIME: 149277.708924 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.860939 GB ] [ VIRT MEM : 10.402767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2118.073742 s ] [ CPU TIME: 149283.103562 s ] <<<<< .. + +* Energy of state 1 -231.4133168814213 +* S^2 of state 1 0.5062640116697736E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.869385 GB ] [ VIRT MEM : 10.415668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2134.160172 s ] [ CPU TIME: 149533.709118 s ] <<<<< .. + +* Number of generators 1310531 + +.. >>>>> [ RES MEM : 5.869385 GB ] [ VIRT MEM : 10.415668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2134.163474 s ] [ CPU TIME: 149533.939872 s ] <<<<< .. + +* Number of selectors 1310531 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -231.4133168814213 + +.. >>>>> [ RES MEM : 6.025719 GB ] [ VIRT MEM : 10.572662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2134.934494 s ] [ CPU TIME: 149588.683444 s ] <<<<< .. + +* Number of generators 1310531 + +.. >>>>> [ RES MEM : 6.025719 GB ] [ VIRT MEM : 10.572662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2134.937737 s ] [ CPU TIME: 149588.916752 s ] <<<<< .. + +* Number of selectors 1310531 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1599325 +* Number of fragmented tasks 18062 +* Number of threads for PT2 72 +* Memory (Gb) 14.20747822660953 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5465531698 0.190E-02 0.7367039504 0.0252893449 211.9893 + 4 -231.5459236058 0.145E-02 0.7334645540 0.0251700839 239.8114 + 6 -231.5464149357 0.182E-02 0.7372988003 0.0252080662 263.9063 + 8 -231.5468291072 0.134E-02 0.7389997123 0.0253026710 298.6053 + 9 -231.5468396079 0.118E-02 0.7386130267 0.0253201717 338.4273 + 11 -231.5471854039 0.977E-03 0.7401764817 0.0253887054 350.8813 + 12 -231.5470937795 0.914E-03 0.7394022898 0.0253835139 356.6077 + 13 -231.5470716627 0.839E-03 0.7391892906 0.0253895787 406.2063 + 18 -231.5474590497 0.625E-03 0.7412547687 0.0254625204 418.6565 + 19 -231.5473026843 0.612E-03 0.7399633919 0.0254468326 444.5853 + 20 -231.5473303942 0.581E-03 0.7399818522 0.0254580271 472.2573 + 21 -231.5473777051 0.563E-03 0.7405427476 0.0254583445 492.6523 + 22 -231.5473086394 0.541E-03 0.7403796238 0.0254367488 527.4217 + 24 -231.5473016793 0.516E-03 0.7402930391 0.0254290595 528.5734 + 28 -231.5475844203 0.533E-03 0.7419915724 0.0254834203 560.3933 + 29 -231.5475352267 0.517E-03 0.7414700107 0.0254814014 591.7712 + 30 -231.5476767328 0.519E-03 0.7422809288 0.0255045408 616.8983 + 32 -231.5477157172 0.497E-03 0.7426025031 0.0255031998 627.1423 + 34 -231.5477271464 0.471E-03 0.7425553392 0.0255121749 645.3833 + 36 -231.5476600513 0.450E-03 0.7424156488 0.0254907993 669.9323 + 38 -231.5475043970 0.442E-03 0.7413641974 0.0254676293 676.5087 + 40 -231.5473388663 0.450E-03 0.7407007156 0.0254289986 699.5264 + 42 -231.5473384956 0.430E-03 0.7410471290 0.0254153590 722.8728 + 43 -231.5472887027 0.423E-03 0.7408382303 0.0254030692 746.9784 + 44 -231.5472801284 0.411E-03 0.7407964675 0.0254034771 780.2613 + 48 -231.5475707834 0.381E-03 0.7424006744 0.0254577591 809.7883 + 50 -231.5476388696 0.402E-03 0.7429495279 0.0254653054 814.9293 + 52 -231.5476232656 0.387E-03 0.7429080711 0.0254618244 819.8783 + 54 -231.5476128235 0.376E-03 0.7429834595 0.0254550310 860.1193 + 55 -231.5475066576 0.384E-03 0.7421739349 0.0254426661 862.7256 + 58 -231.5476164448 0.378E-03 0.7430577167 0.0254546894 872.8466 + 62 -231.5476390606 0.395E-03 0.7430227106 0.0254630374 882.3268 + 65 -231.5476844607 0.374E-03 0.7431268725 0.0254756772 899.2953 + 68 -231.5477379408 0.375E-03 0.7435245773 0.0254825667 919.0323 + 71 -231.5476318461 0.369E-03 0.7430329858 0.0254596912 955.7923 + 74 -231.5477205649 0.354E-03 0.7438101933 0.0254652013 975.2855 + 76 -231.5477164953 0.345E-03 0.7439617759 0.0254593469 991.2503 + 78 -231.5477180383 0.336E-03 0.7440279693 0.0254575890 1008.0405 + 80 -231.5477228070 0.328E-03 0.7441864089 0.0254540909 1023.2787 + 82 -231.5476571474 0.325E-03 0.7437877387 0.0254426301 1027.2234 + 84 -231.5477743501 0.327E-03 0.7445646011 0.0254592953 1065.2153 + 89 -231.5478882793 0.328E-03 0.7452814028 0.0254768037 1067.2811 + 95 -231.5477951678 0.306E-03 0.7446722350 0.0254627368 1098.7896 + 96 -231.5478076745 0.303E-03 0.7446818029 0.0254667143 1111.8055 + 104 -231.5478129698 0.288E-03 0.7447872656 0.0254651948 1119.6664 + 105 -231.5477578887 0.290E-03 0.7444702196 0.0254547562 1147.7933 + 107 -231.5477549223 0.279E-03 0.7443032952 0.0254592496 1169.6792 + 111 -231.5477220970 0.270E-03 0.7441949776 0.0254508745 1182.6023 + 113 -231.5477298029 0.266E-03 0.7441992557 0.0254531584 1197.0683 + 114 -231.5477372857 0.265E-03 0.7443205394 0.0254513385 1222.2073 + 122 -231.5477094893 0.255E-03 0.7442432745 0.0254442412 1240.5735 + 124 -231.5477093808 0.256E-03 0.7442213112 0.0254452291 1282.9872 + 128 -231.5477914730 0.255E-03 0.7447785585 0.0254585069 1297.2337 + 135 -231.5478698042 0.253E-03 0.7452066026 0.0254716159 1301.3818 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.935234 GB ] [ VIRT MEM : 11.268608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3441.377300 s ] [ CPU TIME: 243022.387754 s ] <<<<< .. + +* Number of generators 1310531 + +.. >>>>> [ RES MEM : 6.935234 GB ] [ VIRT MEM : 11.268608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3441.380575 s ] [ CPU TIME: 243022.619941 s ] <<<<< .. + +* Number of selectors 1310531 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8404310616143665 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.41331688 +# PT2 -0.13455292 0.00025330 +# rPT2 -0.13121077 0.00024700 +# +# E+PT2 -231.54786980 0.00025330 +# E+rPT2 -231.54452765 0.00024700 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 5.062640116697736E-003 + E = -231.413316881421 + Variance = 0.745206602600873 + PT norm = 0.159598295408134 + PT2 = -0.134552922738205 + rPT2 = -0.131210772343499 + E+PT2 = -231.547869804159 +/- 2.532951993522167E-004 + E+rPT2 = -231.544527653765 +/- 2.470036180675849E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.269020759799 + Vee = 278.803195051925 + Vecp = 0.000000000000000E+000 + T = 231.172689851913 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1334 -231.59319158 + -0.1380 -231.57531883 + -0.1472 -231.58284565 + -0.1665 -231.58342963 + -0.2030 -231.57842277 + -0.2534 -231.57630640 + -0.3109 -231.57597062 + =========== =================== + +* Number of unique beta determinants 366565 +* Number of unique alpha determinants 376663 + +.. >>>>> [ RES MEM : 6.231342 GB ] [ VIRT MEM : 11.092842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3502.831490 s ] [ CPU TIME: 247352.735392 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.589408040046692 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4133168818 0.005063 0.314E-03 + 2 -231.4146697488 0.005437 0.126E-04 + 3 -231.4146946817 0.005457 0.268E-05 + 4 -231.4146981625 0.005487 0.362E-06 + 5 -231.4146989862 0.005501 0.709E-07 + 6 -231.4146991427 0.005499 0.110E-07 + 7 -231.4146991678 0.005501 0.136E-08 + 8 -231.4146991713 0.005500 0.176E-09 + 9 -231.4146991717 0.005500 0.265E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.668121 GB ] [ VIRT MEM : 14.118679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4034.566652 s ] [ CPU TIME: 284358.428841 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.324509 GB ] [ VIRT MEM : 11.187515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4034.823148 s ] [ CPU TIME: 284365.123068 s ] <<<<< .. + +* Energy of state 1 -231.4146991717032 +* S^2 of state 1 0.5499812031431964E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.294426 GB ] [ VIRT MEM : 11.003300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4067.093618 s ] [ CPU TIME: 284807.592377 s ] <<<<< .. + +* Number of generators 2620522 + +.. >>>>> [ RES MEM : 6.294426 GB ] [ VIRT MEM : 11.003300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4067.099734 s ] [ CPU TIME: 284808.031798 s ] <<<<< .. + +* Number of selectors 2620522 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -231.4146991717032 + +.. >>>>> [ RES MEM : 6.558468 GB ] [ VIRT MEM : 11.269245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4068.650014 s ] [ CPU TIME: 284903.055319 s ] <<<<< .. + +* Number of generators 2620522 + +.. >>>>> [ RES MEM : 6.558468 GB ] [ VIRT MEM : 11.269245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4068.656105 s ] [ CPU TIME: 284903.493130 s ] <<<<< .. + +* Number of selectors 2620522 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3114040 +* Number of fragmented tasks 18180 +* Number of threads for PT2 72 +* Memory (Gb) 28.40793044470250 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5501851214 0.137E-02 0.7535422841 0.0255564797 301.3197 + 4 -231.5500250192 0.939E-03 0.7520691908 0.0255333532 369.2145 + 5 -231.5490781444 0.121E-02 0.7462368806 0.0253503766 427.5381 + 6 -231.5487073442 0.105E-02 0.7442972275 0.0252815981 441.1431 + 7 -231.5482413863 0.100E-02 0.7413534794 0.0252099332 487.5015 + 8 -231.5472557149 0.135E-02 0.7344323824 0.0250875753 521.4758 + 9 -231.5470674328 0.120E-02 0.7329616779 0.0250681117 578.7505 + 11 -231.5471940850 0.105E-02 0.7339469575 0.0250805187 581.1336 + 12 -231.5470495670 0.971E-03 0.7334502994 0.0250494269 623.0924 + 13 -231.5471333733 0.896E-03 0.7348423000 0.0250389282 669.5206 + 14 -231.5475381838 0.925E-03 0.7371958563 0.0251119321 709.2855 + 15 -231.5472891835 0.895E-03 0.7354910804 0.0250703833 740.0244 + 18 -231.5475705745 0.842E-03 0.7371330405 0.0251187290 790.6439 + 19 -231.5477892368 0.826E-03 0.7388424267 0.0251459284 807.9728 + 20 -231.5478033259 0.783E-03 0.7388333856 0.0251552226 880.3124 + 23 -231.5478986230 0.670E-03 0.7404411676 0.0251337356 882.5263 + 24 -231.5479735945 0.646E-03 0.7410848293 0.0251397117 927.3755 + 27 -231.5483695406 0.622E-03 0.7437810095 0.0252011180 991.3175 + 28 -231.5485219454 0.619E-03 0.7443415848 0.0252387084 1033.4136 + 29 -231.5484626614 0.600E-03 0.7438042964 0.0252328816 1059.5284 + 30 -231.5483996070 0.583E-03 0.7436894883 0.0252137184 1123.1359 + 32 -231.5485794124 0.549E-03 0.7445518015 0.0252524798 1173.0874 + 34 -231.5485392636 0.517E-03 0.7442989635 0.0252473707 1217.7351 + 35 -231.5485834881 0.494E-03 0.7445749305 0.0252520535 1227.2126 + 38 -231.5483401293 0.481E-03 0.7430104714 0.0252143140 1234.7625 + 39 -231.5483723791 0.470E-03 0.7430691766 0.0252244715 1247.6622 + 40 -231.5483148185 0.442E-03 0.7425715408 0.0252232813 1306.2130 + 42 -231.5483477829 0.431E-03 0.7430021795 0.0252212877 1363.1075 + 43 -231.5483297110 0.421E-03 0.7429118261 0.0252174498 1377.5315 + 44 -231.5481971000 0.435E-03 0.7416854816 0.0252109060 1379.1365 + 45 -231.5481761837 0.425E-03 0.7418546589 0.0251974061 1451.4714 + 47 -231.5483310054 0.422E-03 0.7425036414 0.0252342492 1472.5045 + 50 -231.5484011747 0.401E-03 0.7430219733 0.0252416029 1500.3294 + 51 -231.5483865248 0.394E-03 0.7427137883 0.0252455821 1512.8764 + 52 -231.5484126673 0.387E-03 0.7428190487 0.0252513782 1550.6845 + 54 -231.5485077989 0.384E-03 0.7431972776 0.0252730343 1575.3734 + 56 -231.5484646405 0.372E-03 0.7431368489 0.0252588855 1594.1154 + 58 -231.5485860367 0.357E-03 0.7438675070 0.0252792117 1614.6237 + 61 -231.5485363673 0.342E-03 0.7434648262 0.0252743805 1626.7837 + 63 -231.5484972176 0.332E-03 0.7433413187 0.0252647988 1652.0342 + 64 -231.5484262190 0.335E-03 0.7428743800 0.0252535361 1654.3945 + 65 -231.5483381846 0.321E-03 0.7423701890 0.0252380909 1687.3579 + 69 -231.5483666163 0.307E-03 0.7421550182 0.0252563702 1714.3919 + 70 -231.5483977319 0.305E-03 0.7421800423 0.0252668344 1734.1836 + 71 -231.5484434658 0.304E-03 0.7423995589 0.0252752109 1741.1134 + 72 -231.5484592677 0.300E-03 0.7424228411 0.0252795580 1744.8092 + 73 -231.5484296922 0.297E-03 0.7422613173 0.0252742104 1758.5557 + 74 -231.5483454255 0.293E-03 0.7417129550 0.0252620787 1788.5414 + 75 -231.5483122449 0.291E-03 0.7415645495 0.0252544632 1820.0004 + 77 -231.5483232449 0.283E-03 0.7415712007 0.0252576915 1829.8962 + 79 -231.5483147186 0.276E-03 0.7414299389 0.0252589555 1836.2288 + 80 -231.5483679539 0.278E-03 0.7416086326 0.0252719949 1853.5544 + 82 -231.5483013860 0.275E-03 0.7411683621 0.0252621526 1864.8905 + 84 -231.5484773142 0.297E-03 0.7423646723 0.0252877654 1914.0346 + 87 -231.5485169102 0.293E-03 0.7427556806 0.0252895087 1931.7254 + 88 -231.5484876391 0.291E-03 0.7425972403 0.0252841969 1933.8131 + 89 -231.5484591523 0.289E-03 0.7424528485 0.0252787576 1942.1765 + 91 -231.5484823678 0.284E-03 0.7427170273 0.0252794429 2033.2285 + 97 -231.5485161029 0.263E-03 0.7428232491 0.0252870305 2116.0034 + 98 -231.5485283003 0.261E-03 0.7428520513 0.0252907695 2128.0539 + 104 -231.5485024422 0.250E-03 0.7431329880 0.0252702391 2134.9777 + 105 -231.5485088353 0.248E-03 0.7431529140 0.0252715821 2146.0694 + 111 -231.5485430916 0.237E-03 0.7433690137 0.0252774692 2158.0184 + 112 -231.5485106059 0.237E-03 0.7431621822 0.0252724907 2161.3954 + 113 -231.5485336813 0.236E-03 0.7432557681 0.0252777238 2172.9064 + 114 -231.5485381785 0.240E-03 0.7433177210 0.0252764373 2199.9630 + 115 -231.5485268339 0.238E-03 0.7431350422 0.0252775250 2216.8874 + 120 -231.5485351806 0.229E-03 0.7433552178 0.0252738134 2231.3028 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.606853 GB ] [ VIRT MEM : 12.714893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6315.169578 s ] [ CPU TIME: 445103.352617 s ] <<<<< .. + +* Number of generators 2620522 + +.. >>>>> [ RES MEM : 8.606853 GB ] [ VIRT MEM : 12.714893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6315.175783 s ] [ CPU TIME: 445103.798729 s ] <<<<< .. + +* Number of selectors 2620522 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8414353705151139 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.41469917 +# PT2 -0.13378684 0.00023199 +# rPT2 -0.13048981 0.00022627 +# +# E+PT2 -231.54848601 0.00023199 +# E+rPT2 -231.54518898 0.00022627 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 5.499812031431964E-003 + E = -231.414699171703 + Variance = 0.743027481109243 + PT norm = 0.158954646424768 + PT2 = -0.133786840882612 + rPT2 = -0.130489809715826 + E+PT2 = -231.548486012586 +/- 2.319917967109980E-004 + E+rPT2 = -231.545188981419 +/- 2.262746112303564E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.269848539435 + Vee = 278.800038728633 + Vecp = 0.000000000000000E+000 + T = 231.175291664559 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1312 -231.66488523 + -0.1334 -231.60706609 + -0.1380 -231.58205841 + -0.1472 -231.58467961 + -0.1665 -231.58414192 + -0.2030 -231.57906142 + -0.2534 -231.57682197 + =========== =================== + +* Number of unique beta determinants 697760 +* Number of unique alpha determinants 699308 + +.. >>>>> [ RES MEM : 8.328804 GB ] [ VIRT MEM : 13.688786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6488.361831 s ] [ CPU TIME: 457094.588474 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.019113946706057 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4146991728 0.005500 0.294E-03 + 2 -231.4160094192 0.005928 0.101E-04 + 3 -231.4160327054 0.005972 0.236E-05 + 4 -231.4160355075 0.006003 0.226E-06 + 5 -231.4160360384 0.006025 0.367E-07 + 6 -231.4160361476 0.006033 0.956E-08 + 7 -231.4160361680 0.006037 0.124E-08 + 8 -231.4160361716 0.006038 0.216E-09 + 9 -231.4160361722 0.006038 0.372E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.357002 GB ] [ VIRT MEM : 18.888424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7994.898997 s ] [ CPU TIME: 561372.092074 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.513454 GB ] [ VIRT MEM : 12.870831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7995.389922 s ] [ CPU TIME: 561379.221905 s ] <<<<< .. + +* Energy of state 1 -231.4160361722067 +* S^2 of state 1 0.6037559770156147E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.380882 GB ] [ VIRT MEM : 12.113232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8060.313696 s ] [ CPU TIME: 562213.956401 s ] <<<<< .. + +* Number of generators 5239581 + +.. >>>>> [ RES MEM : 7.380882 GB ] [ VIRT MEM : 12.113232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8060.325479 s ] [ CPU TIME: 562214.802368 s ] <<<<< .. + +* Number of selectors 5239581 +* Number of comb teeth 100 +* pt2_n_tasks_max 524 +* PT2 Energy denominator -231.4160361722067 + +.. >>>>> [ RES MEM : 8.287041 GB ] [ VIRT MEM : 13.020958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8063.797022 s ] [ CPU TIME: 562394.721490 s ] <<<<< .. + +* Number of generators 5239581 + +.. >>>>> [ RES MEM : 8.287041 GB ] [ VIRT MEM : 13.020958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8063.808497 s ] [ CPU TIME: 562394.732879 s ] <<<<< .. + +* Number of selectors 5239581 +* Number of comb teeth 100 +* pt2_n_tasks_max 524 +* Number of tasks 6072753 +* Number of fragmented tasks 18304 +* Number of threads for PT2 72 +* Memory (Gb) 41.48079616528005 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5489787182 0.358E-02 0.7435952071 0.0249704412 624.2404 + 4 -231.5492121096 0.242E-02 0.7427653262 0.0250564362 775.0651 + 5 -231.5485560532 0.202E-02 0.7374879430 0.0249833546 840.5058 + 6 -231.5485654074 0.163E-02 0.7376319142 0.0249665454 933.6494 + 7 -231.5485811081 0.136E-02 0.7369054048 0.0249907559 1032.8114 + 8 -231.5482205160 0.121E-02 0.7333160215 0.0249912605 1136.9439 + 9 -231.5486833209 0.117E-02 0.7358806424 0.0250776925 1267.9414 + 10 -231.5487084220 0.104E-02 0.7355479680 0.0251008582 1272.1364 + 11 -231.5486184236 0.943E-03 0.7352919700 0.0250720398 1301.2444 + 12 -231.5478972944 0.112E-02 0.7309852446 0.0249507401 1422.2543 + 13 -231.5478680332 0.103E-02 0.7311637511 0.0249340314 1486.1270 + 14 -231.5479594844 0.956E-03 0.7320599499 0.0249338024 1520.7436 + 15 -231.5477143283 0.911E-03 0.7304738254 0.0248953076 1651.3619 + 17 -231.5479086255 0.810E-03 0.7318334952 0.0249281444 1687.3095 + 18 -231.5478963593 0.763E-03 0.7317491793 0.0249241964 1767.4564 + 19 -231.5477033844 0.747E-03 0.7307744190 0.0248869539 1875.3025 + 20 -231.5478358804 0.721E-03 0.7313393354 0.0249179889 1958.3205 + 21 -231.5481553373 0.742E-03 0.7334959837 0.0249591636 1986.6816 + 22 -231.5479047427 0.751E-03 0.7319901783 0.0249161998 2099.5764 + 24 -231.5477630704 0.725E-03 0.7315592653 0.0248783253 2137.4956 + 25 -231.5476907596 0.699E-03 0.7311556876 0.0248647329 2156.5499 + 26 -231.5476700187 0.672E-03 0.7314773421 0.0248488855 2177.4359 + 27 -231.5478861519 0.659E-03 0.7322401990 0.0249034533 2320.8045 + 28 -231.5480640709 0.660E-03 0.7334588250 0.0249256799 2393.3323 + 29 -231.5483361616 0.693E-03 0.7352126085 0.0249687837 2424.3105 + 30 -231.5483555434 0.669E-03 0.7350503221 0.0249776813 2554.8926 + 32 -231.5484335562 0.635E-03 0.7361918859 0.0249683922 2631.2054 + 33 -231.5484361773 0.616E-03 0.7363143462 0.0249645440 2683.1503 + 34 -231.5483301411 0.607E-03 0.7358797320 0.0249440885 2779.8501 + 35 -231.5483679378 0.591E-03 0.7357062369 0.0249623236 2819.4756 + 36 -231.5483049120 0.578E-03 0.7353749818 0.0249496967 2899.2958 + 38 -231.5482287993 0.561E-03 0.7347773943 0.0249430970 2968.6403 + 40 -231.5481175145 0.521E-03 0.7344961005 0.0249126174 2972.6805 + 41 -231.5481722604 0.511E-03 0.7348411750 0.0249197082 3113.2814 + 42 -231.5481521099 0.499E-03 0.7346527279 0.0249162552 3123.6175 + 43 -231.5483330426 0.520E-03 0.7358136716 0.0249432273 3184.5815 + 44 -231.5483933528 0.494E-03 0.7361196085 0.0249562944 3217.4684 + 45 -231.5485488459 0.508E-03 0.7370246670 0.0249821174 3272.0594 + 47 -231.5486308473 0.473E-03 0.7378845412 0.0249820481 3367.9047 + 48 -231.5485758986 0.467E-03 0.7375517914 0.0249744150 3370.7474 + 49 -231.5484171858 0.484E-03 0.7366212321 0.0249472450 3391.6637 + 50 -231.5485317093 0.485E-03 0.7372929980 0.0249652208 3446.3825 + 51 -231.5485618852 0.476E-03 0.7374071703 0.0249716313 3485.0914 + 52 -231.5485878620 0.468E-03 0.7375448346 0.0249776577 3563.7014 + 53 -231.5486356727 0.461E-03 0.7377372307 0.0249879775 3603.6120 + 54 -231.5486926088 0.456E-03 0.7380584739 0.0249995084 3670.3334 + 55 -231.5486787915 0.448E-03 0.7380714981 0.0249942297 3682.7968 + 58 -231.5485830934 0.439E-03 0.7372580947 0.0249853189 3751.6300 + 61 -231.5485769966 0.419E-03 0.7373981440 0.0249789109 3780.5407 + 62 -231.5485942385 0.412E-03 0.7374833420 0.0249814664 3804.1601 + 63 -231.5486287329 0.407E-03 0.7377065701 0.0249870721 3850.0765 + 65 -231.5487143164 0.396E-03 0.7383394433 0.0249989119 3864.8495 + 67 -231.5486576517 0.387E-03 0.7380143420 0.0249891698 3871.7682 + 68 -231.5485248789 0.404E-03 0.7371801554 0.0249672596 3914.4393 + 69 -231.5485348463 0.398E-03 0.7374155892 0.0249642114 3963.2204 + 71 -231.5487057815 0.405E-03 0.7383708834 0.0249943275 4091.7206 + 73 -231.5487352804 0.397E-03 0.7383933450 0.0250049695 4149.1295 + 75 -231.5487488479 0.380E-03 0.7385811940 0.0250030917 4180.3676 + 77 -231.5487596280 0.371E-03 0.7385387218 0.0250085474 4211.0173 + 78 -231.5487786864 0.367E-03 0.7387440391 0.0250089178 4228.8300 + 80 -231.5487791392 0.358E-03 0.7387276604 0.0250095480 4308.9784 + 82 -231.5487947604 0.349E-03 0.7388819401 0.0250113876 4385.9584 + 84 -231.5488271729 0.337E-03 0.7388452046 0.0250252107 4439.1315 + 87 -231.5487619312 0.328E-03 0.7384720236 0.0250132442 4448.0535 + 89 -231.5487202315 0.322E-03 0.7382810814 0.0250043790 4504.6183 + 91 -231.5485993967 0.330E-03 0.7374876746 0.0249857474 4626.6812 + 96 -231.5486042468 0.326E-03 0.7374594600 0.0249884588 4698.3146 + 97 -231.5485888811 0.323E-03 0.7373636782 0.0249867605 4752.5474 + 103 -231.5487379309 0.316E-03 0.7382040215 0.0250146690 4785.8590 + 104 -231.5487299792 0.313E-03 0.7381645928 0.0250131403 4866.8315 + 105 -231.5487527354 0.311E-03 0.7382835321 0.0250172567 4923.9204 + 110 -231.5487137194 0.293E-03 0.7380159420 0.0250123177 4938.9276 + 111 -231.5486711092 0.294E-03 0.7377380575 0.0250056353 4953.7206 + 112 -231.5486864767 0.291E-03 0.7378396251 0.0250074360 4971.6843 + 113 -231.5487107652 0.290E-03 0.7379834153 0.0250112729 4987.5215 + 114 -231.5486949336 0.288E-03 0.7378304446 0.0250097616 5101.8945 + 117 -231.5486785162 0.281E-03 0.7377013477 0.0250086022 5149.7044 + 120 -231.5486878887 0.275E-03 0.7377743029 0.0250092589 5167.0595 + 122 -231.5486643531 0.271E-03 0.7376765394 0.0250042353 5203.4814 + 124 -231.5486713333 0.267E-03 0.7376837892 0.0250071992 5298.6235 + 125 -231.5486888230 0.265E-03 0.7378144515 0.0250094327 5299.9856 + 127 -231.5486855609 0.262E-03 0.7378204868 0.0250077204 5312.7115 + 128 -231.5486741597 0.261E-03 0.7377402165 0.0250059851 5346.0556 + 131 -231.5486903912 0.259E-03 0.7377438544 0.0250116521 5382.5939 + 132 -231.5486769639 0.258E-03 0.7376418409 0.0250097631 5389.7478 + 133 -231.5486605518 0.256E-03 0.7375865389 0.0250058252 5466.8189 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.941933 GB ] [ VIRT MEM : 14.012119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13550.873658 s ] [ CPU TIME: 953740.535068 s ] <<<<< .. + +* Number of generators 5239581 + +.. >>>>> [ RES MEM : 9.941933 GB ] [ VIRT MEM : 14.012119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13550.885538 s ] [ CPU TIME: 953740.546866 s ] <<<<< .. + +* Number of selectors 5239581 +* Number of comb teeth 100 +* pt2_n_tasks_max 524 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8428022887873876 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.41603617 +# PT2 -0.13264055 0.00025611 +# rPT2 -0.12940447 0.00024987 +# +# E+PT2 -231.54867672 0.00025611 +# E+rPT2 -231.54544065 0.00024987 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 6.037559770156147E-003 + E = -231.416036172207 + Variance = 0.737724732373817 + PT norm = 0.158137332968169 + PT2 = -0.132640545110318 + rPT2 = -0.129404473596694 + E+PT2 = -231.548676717317 +/- 2.561139180152814E-004 + E+rPT2 = -231.545440645803 +/- 2.498654292621436E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.271201818938 + Vee = 278.797314050939 + Vecp = 0.000000000000000E+000 + T = 231.178032621252 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1305 -231.57544656 + -0.1312 -231.60810362 + -0.1334 -231.60365335 + -0.1380 -231.58443528 + -0.1472 -231.58536970 + -0.1665 -231.58445921 + -0.2030 -231.57944979 + =========== =================== + +* Number of unique beta determinants 1197687 +* Number of unique alpha determinants 1258494 + +.. >>>>> [ RES MEM : 10.918175 GB ] [ VIRT MEM : 17.267536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14146.666945 s ] [ CPU TIME: 995009.822874 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.62416118010879 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4160361726 0.006038 0.292E-03 + 2 -231.4173840221 0.006600 0.874E-05 + 3 -231.4174039934 0.006618 0.231E-05 + 4 -231.4174063305 0.006630 0.825E-07 + 5 -231.4174065908 0.006627 0.202E-07 + 6 -231.4174066345 0.006623 0.441E-08 + 7 -231.4174066468 0.006621 0.836E-09 + 8 -231.4174066492 0.006620 0.905E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.856167 GB ] [ VIRT MEM : 29.026760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18812.622975 s ] [ CPU TIME: 1318691.390751 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.637413 GB ] [ VIRT MEM : 16.993542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18813.519040 s ] [ CPU TIME: 1318698.258351 s ] <<<<< .. + +* Energy of state 1 -231.4174066492283 +* S^2 of state 1 0.6620192006615225E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.451382 GB ] [ VIRT MEM : 13.531612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18943.820899 s ] [ CPU TIME: 1320343.104549 s ] <<<<< .. + +* Number of generators 10477768 + +.. >>>>> [ RES MEM : 9.451382 GB ] [ VIRT MEM : 13.531612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18943.843952 s ] [ CPU TIME: 1320344.760524 s ] <<<<< .. + +* Number of selectors 10477768 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4174066492283 + +.. >>>>> [ RES MEM : 11.288555 GB ] [ VIRT MEM : 15.371792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18952.368464 s ] [ CPU TIME: 1320769.572713 s ] <<<<< .. + +* Number of generators 10477768 + +.. >>>>> [ RES MEM : 11.288555 GB ] [ VIRT MEM : 15.371792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18952.390395 s ] [ CPU TIME: 1320769.594525 s ] <<<<< .. + +* Number of selectors 10477768 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 11742048 +* Number of fragmented tasks 18361 +* Number of threads for PT2 72 +* Memory (Gb) 42.02601077169180 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5512848287 0.199E-02 0.7477636530 0.0251113123 1237.4618 + 4 -231.5507365739 0.146E-02 0.7443022231 0.0250141010 1488.0210 + 5 -231.5496731373 0.157E-02 0.7383697833 0.0248176931 1727.7057 + 6 -231.5493526596 0.131E-02 0.7369098577 0.0247557583 2057.1358 + 7 -231.5490155563 0.115E-02 0.7347688828 0.0247048457 2195.4076 + 8 -231.5484277847 0.117E-02 0.7307551797 0.0246180231 2483.6529 + 9 -231.5485715753 0.104E-02 0.7311508105 0.0246700601 2758.8797 + 10 -231.5485289526 0.924E-03 0.7305086490 0.0246766312 2781.4064 + 11 -231.5485825585 0.835E-03 0.7318605987 0.0246491242 2872.4914 + 12 -231.5484584761 0.763E-03 0.7310552458 0.0246286274 3096.0940 + 13 -231.5486776666 0.735E-03 0.7322866864 0.0246672012 3254.2318 + 14 -231.5487084492 0.680E-03 0.7324748114 0.0246669565 3392.2707 + 15 -231.5488273010 0.651E-03 0.7333559764 0.0246851008 3630.1588 + 17 -231.5489226451 0.579E-03 0.7338011657 0.0247147970 3696.1952 + 18 -231.5486384897 0.617E-03 0.7322956065 0.0246600685 3890.5127 + 19 -231.5489105201 0.645E-03 0.7342767304 0.0246953120 4101.8406 + 20 -231.5489683589 0.614E-03 0.7345764319 0.0247116903 4394.4173 + 22 -231.5490396967 0.563E-03 0.7348853576 0.0247226032 4454.9367 + 23 -231.5491884128 0.559E-03 0.7355618004 0.0247550492 4553.4392 + 24 -231.5492383476 0.537E-03 0.7355135505 0.0247746518 4675.9338 + 25 -231.5490645184 0.544E-03 0.7343250506 0.0247497450 4764.8027 + 27 -231.5493122177 0.479E-03 0.7357512100 0.0247966856 5048.9307 + 28 -231.5495835493 0.536E-03 0.7371972350 0.0248483867 5287.3956 + 29 -231.5494569138 0.533E-03 0.7362348378 0.0248337332 5413.5016 + 30 -231.5496360160 0.545E-03 0.7368296153 0.0248815527 5669.2483 + 31 -231.5496788551 0.509E-03 0.7373076127 0.0248850159 5732.9378 + 32 -231.5495990229 0.499E-03 0.7364762234 0.0248816319 5859.8537 + 33 -231.5496861185 0.492E-03 0.7369226458 0.0248980343 5997.1594 + 34 -231.5495353031 0.500E-03 0.7358514649 0.0248778754 6172.6661 + 35 -231.5495630395 0.487E-03 0.7358866454 0.0248869101 6306.7196 + 36 -231.5496178645 0.476E-03 0.7362024270 0.0248956621 6444.9055 + 37 -231.5496066824 0.463E-03 0.7359629622 0.0248983847 6471.4647 + 38 -231.5496216747 0.450E-03 0.7360993783 0.0248989815 6490.0937 + 39 -231.5495729661 0.441E-03 0.7357451639 0.0248921460 6613.2357 + 40 -231.5496984947 0.448E-03 0.7364402310 0.0249148656 6691.1048 + 41 -231.5496227539 0.454E-03 0.7360953858 0.0249007205 6931.4278 + 42 -231.5495726454 0.446E-03 0.7358065654 0.0248899067 7007.1455 + 43 -231.5495112615 0.440E-03 0.7355027598 0.0248767502 7215.1117 + 44 -231.5494120640 0.441E-03 0.7348843952 0.0248594366 7251.3256 + 45 -231.5494337240 0.431E-03 0.7352590431 0.0248543549 7420.5904 + 47 -231.5494751401 0.416E-03 0.7356313227 0.0248601488 7658.2398 + 50 -231.5495046124 0.393E-03 0.7348467055 0.0248972455 7790.1367 + 51 -231.5495304249 0.386E-03 0.7349251910 0.0249045311 7935.2437 + 52 -231.5494967239 0.380E-03 0.7347578810 0.0248982662 7937.1749 + 53 -231.5495474244 0.376E-03 0.7350953109 0.0249051334 8040.1307 + 54 -231.5494552104 0.381E-03 0.7345061178 0.0248896511 8159.7407 + 55 -231.5494216330 0.379E-03 0.7340367757 0.0248945949 8209.6197 + 56 -231.5494878005 0.378E-03 0.7347570620 0.0248954186 8210.7912 + 58 -231.5494124462 0.372E-03 0.7341158701 0.0248887250 8404.1189 + 61 -231.5494686523 0.359E-03 0.7346515619 0.0248938143 8552.8317 + 62 -231.5494456158 0.353E-03 0.7346748609 0.0248843034 8559.7101 + 63 -231.5494111069 0.350E-03 0.7345080551 0.0248771872 8580.5440 + 64 -231.5494154916 0.344E-03 0.7345475189 0.0248772957 8640.3257 + 67 -231.5494764455 0.338E-03 0.7348192103 0.0248916600 8741.4057 + 68 -231.5495048760 0.336E-03 0.7349680059 0.0248982424 8766.6439 + 69 -231.5495052161 0.331E-03 0.7349409097 0.0248986548 8882.1228 + 71 -231.5494534502 0.329E-03 0.7346203555 0.0248901341 9075.8316 + 73 -231.5495259816 0.326E-03 0.7348890486 0.0249067299 9097.4597 + 74 -231.5495030446 0.322E-03 0.7348841429 0.0248984920 9200.2606 + 75 -231.5494942225 0.318E-03 0.7347880169 0.0248986118 9206.3857 + 76 -231.5495480808 0.310E-03 0.7351749712 0.0249047338 9267.3384 + 77 -231.5495306209 0.306E-03 0.7350877353 0.0249014610 9359.3856 + 78 -231.5495044583 0.303E-03 0.7349473387 0.0248966284 9451.4142 + 80 -231.5494318032 0.300E-03 0.7345749278 0.0248818486 9542.3856 + 81 -231.5494151191 0.297E-03 0.7345360229 0.0248772347 9563.8541 + 82 -231.5493989434 0.294E-03 0.7344837436 0.0248738186 9650.6037 + 84 -231.5494862437 0.295E-03 0.7349759576 0.0248891511 9715.6150 + 86 -231.5494825821 0.288E-03 0.7349227995 0.0248888449 9856.1074 + 87 -231.5494890547 0.285E-03 0.7351047518 0.0248851741 9937.0977 + 89 -231.5494597372 0.280E-03 0.7349549184 0.0248789905 9986.2173 + 90 -231.5494808603 0.278E-03 0.7348961256 0.0248881300 10115.9998 + 91 -231.5494310712 0.279E-03 0.7345514000 0.0248806136 10144.3027 + 93 -231.5494998696 0.276E-03 0.7349997010 0.0248914802 10165.5517 + 94 -231.5495043788 0.273E-03 0.7350515376 0.0248920728 10214.3937 + 95 -231.5495269317 0.271E-03 0.7351624382 0.0248966315 10321.7267 + 96 -231.5495652934 0.271E-03 0.7354750631 0.0249000130 10344.4867 + 97 -231.5495519813 0.269E-03 0.7354038725 0.0248975900 10461.8887 + 98 -231.5494979423 0.266E-03 0.7350380968 0.0248908291 10464.1067 + 100 -231.5494338996 0.264E-03 0.7345852636 0.0248827765 10506.8990 + 103 -231.5494030433 0.257E-03 0.7344685122 0.0248754808 10626.0726 + 104 -231.5493854753 0.256E-03 0.7343890505 0.0248716385 10718.5703 + 105 -231.5493409768 0.252E-03 0.7341656961 0.0248617175 10804.7076 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.092274 GB ] [ VIRT MEM : 17.145599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29799.286570 s ] [ CPU TIME: 2093987.604728 s ] <<<<< .. + +* Number of generators 10477768 + +.. >>>>> [ RES MEM : 13.092274 GB ] [ VIRT MEM : 17.145599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29799.309717 s ] [ CPU TIME: 2093987.627766 s ] <<<<< .. + +* Number of selectors 10477768 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8438077187772024 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.41740665 +# PT2 -0.13187535 0.00025110 +# rPT2 -0.12867728 0.00024501 +# +# E+PT2 -231.54928200 0.00025110 +# E+rPT2 -231.54608393 0.00024501 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 6.620192006615225E-003 + E = -231.417406649228 + Variance = 0.733747213658338 + PT norm = 0.157649442749184 + PT2 = -0.131875345799933 + rPT2 = -0.128677284620099 + E+PT2 = -231.549281995028 +/- 2.510959581721831E-004 + E+rPT2 = -231.546083933848 +/- 2.450067211630017E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.271842818518 + Vee = 278.794242892892 + Vecp = 0.000000000000000E+000 + T = 231.180374301858 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1294 -231.65991481 + -0.1305 -231.60688365 + -0.1312 -231.61742710 + -0.1334 -231.60881132 + -0.1380 -231.58868759 + -0.1472 -231.58699300 + -0.1665 -231.58518506 + =========== =================== + +* Number of unique beta determinants 2166228 +* Number of unique alpha determinants 2202419 + +.. >>>>> [ RES MEM : 15.017464 GB ] [ VIRT MEM : 23.112480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32012.593520 s ] [ CPU TIME: 2246142.961962 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971182 +* Number of threads for diagonalization 72 +* Memory(Gb) 34.31846387684345 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4174066421 0.006620 0.390E-03 + 2 -231.4192048591 0.007311 0.141E-04 + 3 -231.4192361159 0.007350 0.363E-05 + 4 -231.4192400001 0.007375 0.132E-06 + 5 -231.4192403989 0.007380 0.247E-07 + 6 -231.4192404521 0.007381 0.562E-08 + 7 -231.4192404668 0.007382 0.936E-09 + 8 -231.4192404697 0.007383 0.110E-09 + 9 -231.4192404701 0.007383 0.143E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.380791 GB ] [ VIRT MEM : 47.156834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51809.905090 s ] [ CPU TIME: 3609463.684386 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.849941 GB ] [ VIRT MEM : 22.938065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51811.791181 s ] [ CPU TIME: 3609470.976435 s ] <<<<< .. + +* Energy of state 1 -231.4192404700753 +* S^2 of state 1 0.7382769822869529E-02 +* Saved determinants 20971182 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.334179 GB ] [ VIRT MEM : 18.403965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52075.256828 s ] [ CPU TIME: 3612603.675520 s ] <<<<< .. + +* Number of generators 20943939 + +.. >>>>> [ RES MEM : 14.334179 GB ] [ VIRT MEM : 18.403965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52075.302505 s ] [ CPU TIME: 3612606.956505 s ] <<<<< .. + +* Number of selectors 20943939 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4192404700753 + +.. >>>>> [ RES MEM : 18.242157 GB ] [ VIRT MEM : 22.313980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52091.145335 s ] [ CPU TIME: 3613292.628707 s ] <<<<< .. + +* Number of generators 20943939 + +.. >>>>> [ RES MEM : 18.242157 GB ] [ VIRT MEM : 22.313980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52091.189078 s ] [ CPU TIME: 3613292.672285 s ] <<<<< .. + +* Number of selectors 20943939 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 22207487 +* Number of fragmented tasks 18455 +* Number of threads for PT2 72 +* Memory (Gb) 43.09068943757564 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5531306335 0.205E-02 0.7525440773 0.0249839485 1965.3952 + 4 -231.5520249191 0.183E-02 0.7456908702 0.0248017082 2489.5902 + 5 -231.5510213458 0.176E-02 0.7398142814 0.0246087459 2843.7022 + 6 -231.5505868914 0.149E-02 0.7376070974 0.0245166055 3406.2970 + 7 -231.5503108124 0.128E-02 0.7355938398 0.0244706535 3570.3765 + 8 -231.5494378365 0.144E-02 0.7298535992 0.0243473170 4110.5430 + 9 -231.5493983869 0.126E-02 0.7286982646 0.0243751734 4625.6221 + 11 -231.5496247256 0.122E-02 0.7283720767 0.0244658400 4712.4109 + 12 -231.5493781803 0.114E-02 0.7264789771 0.0244351855 5019.7906 + 13 -231.5495208880 0.105E-02 0.7274868345 0.0244610905 5295.6202 + 14 -231.5497090830 0.985E-03 0.7289827476 0.0244807539 5647.6691 + 15 -231.5497940211 0.920E-03 0.7284138354 0.0245314447 6060.7771 + 17 -231.5496687319 0.816E-03 0.7277100610 0.0245057964 6081.9614 + 18 -231.5495794801 0.774E-03 0.7275068349 0.0244793431 6357.8184 + 19 -231.5494466397 0.744E-03 0.7272258342 0.0244474177 6754.7103 + 20 -231.5492931609 0.722E-03 0.7262748108 0.0244190077 7060.3210 + 21 -231.5489622113 0.730E-03 0.7246591899 0.0243516181 7099.7802 + 22 -231.5490756898 0.705E-03 0.7254658561 0.0243656275 7345.0261 + 23 -231.5491699926 0.680E-03 0.7259592261 0.0243863504 7413.3797 + 24 -231.5491714385 0.651E-03 0.7259473393 0.0243853771 7810.4875 + 26 -231.5492319845 0.586E-03 0.7263497418 0.0243992473 7931.2338 + 27 -231.5491917833 0.566E-03 0.7256618538 0.0244068452 8285.0761 + 28 -231.5492307799 0.546E-03 0.7259182125 0.0244148235 8618.2014 + 29 -231.5492560054 0.527E-03 0.7257583683 0.0244287567 8945.8729 + 30 -231.5492472659 0.509E-03 0.7255408591 0.0244333556 9301.4372 + 32 -231.5492439686 0.484E-03 0.7250571086 0.0244488101 9799.0921 + 33 -231.5493159446 0.475E-03 0.7255369466 0.0244601016 9872.4181 + 34 -231.5493612449 0.463E-03 0.7260322217 0.0244637591 10106.7920 + 35 -231.5493745665 0.449E-03 0.7264645484 0.0244542718 10434.5875 + 36 -231.5494332280 0.441E-03 0.7266475201 0.0244683243 10573.8669 + 37 -231.5493587454 0.440E-03 0.7258855094 0.0244659561 10678.9902 + 39 -231.5494450805 0.422E-03 0.7265213431 0.0244771259 10899.3051 + 40 -231.5494370515 0.411E-03 0.7264339053 0.0244776771 10930.7012 + 41 -231.5494673929 0.402E-03 0.7266550587 0.0244802465 11323.6331 + 42 -231.5493781015 0.395E-03 0.7260188586 0.0244699380 11451.0635 + 43 -231.5494086525 0.387E-03 0.7260926899 0.0244779470 11839.4517 + 44 -231.5493983980 0.378E-03 0.7258792492 0.0244810006 11870.1442 + 45 -231.5493476884 0.377E-03 0.7254455333 0.0244752169 12070.6560 + 46 -231.5494361193 0.379E-03 0.7258879091 0.0244952644 12099.2709 + 47 -231.5494741464 0.373E-03 0.7263228025 0.0244956499 12361.1274 + 48 -231.5493500665 0.384E-03 0.7255263199 0.0244743177 12524.4472 + 49 -231.5492508195 0.389E-03 0.7249640681 0.0244564417 12600.3292 + 50 -231.5492846077 0.383E-03 0.7253547708 0.0244563320 12810.7536 + 51 -231.5492309528 0.379E-03 0.7249464385 0.0244499763 12872.0985 + 52 -231.5492089288 0.372E-03 0.7248388814 0.0244457363 13066.5731 + 54 -231.5492523713 0.362E-03 0.7253444836 0.0244447507 13336.1925 + 55 -231.5491890333 0.361E-03 0.7249808099 0.0244334000 13446.6541 + 56 -231.5492089282 0.355E-03 0.7252960921 0.0244307580 13573.0021 + 58 -231.5491956075 0.343E-03 0.7250347566 0.0244342456 13635.9464 + 59 -231.5491687882 0.338E-03 0.7248895814 0.0244284955 13755.9708 + 61 -231.5491298479 0.338E-03 0.7247866781 0.0244190643 13790.5601 + 62 -231.5491779908 0.336E-03 0.7249957084 0.0244289173 14007.9401 + 63 -231.5491412502 0.333E-03 0.7247115860 0.0244245983 14070.7765 + 64 -231.5491629796 0.328E-03 0.7247094973 0.0244325952 14147.9156 + 65 -231.5491135299 0.327E-03 0.7244915789 0.0244235632 14252.2971 + 67 -231.5490345194 0.320E-03 0.7239490365 0.0244127088 14318.0061 + 68 -231.5490554973 0.316E-03 0.7241407757 0.0244138263 14409.1045 + 69 -231.5490063316 0.316E-03 0.7238329074 0.0244072251 14446.1991 + 70 -231.5490239060 0.312E-03 0.7239344631 0.0244108920 14513.2169 + 71 -231.5490330006 0.307E-03 0.7239629979 0.0244137185 14718.3207 + 72 -231.5490869152 0.308E-03 0.7242157437 0.0244254058 14745.3912 + 74 -231.5490674066 0.301E-03 0.7240448053 0.0244251451 14999.4471 + 77 -231.5491306079 0.295E-03 0.7245374159 0.0244315802 15208.5642 + 78 -231.5490941611 0.293E-03 0.7243631488 0.0244244327 15321.4954 + 79 -231.5491166983 0.291E-03 0.7244934652 0.0244286988 15411.7856 + 80 -231.5491844365 0.295E-03 0.7247751487 0.0244440640 15570.9072 + 81 -231.5492187590 0.293E-03 0.7249440238 0.0244507638 15635.8232 + 82 -231.5492575358 0.292E-03 0.7251727744 0.0244580738 15767.9897 + 83 -231.5493022831 0.291E-03 0.7256363878 0.0244592915 15808.8134 + 84 -231.5492934264 0.287E-03 0.7256467225 0.0244554638 15992.1632 + 86 -231.5493172648 0.281E-03 0.7257040441 0.0244609025 16166.0192 + 87 -231.5492907799 0.279E-03 0.7255397829 0.0244559944 16337.5352 + 89 -231.5492829387 0.276E-03 0.7254702478 0.0244551873 16439.6906 + 91 -231.5493276159 0.274E-03 0.7256694230 0.0244651962 16658.1111 + 93 -231.5493289632 0.271E-03 0.7256566534 0.0244649732 16691.3949 + 94 -231.5492943418 0.270E-03 0.7255245946 0.0244574020 16836.0042 + 95 -231.5492881391 0.267E-03 0.7254588025 0.0244569575 16872.2734 + 96 -231.5492727445 0.265E-03 0.7253696792 0.0244542241 16990.5643 + 97 -231.5492591244 0.263E-03 0.7253276476 0.0244511578 17126.8561 + 100 -231.5493011684 0.256E-03 0.7256253692 0.0244567079 17240.6743 + 101 -231.5493566449 0.259E-03 0.7259491025 0.0244666383 17307.1357 + 103 -231.5493468382 0.252E-03 0.7259133092 0.0244644397 17406.2070 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.503548 GB ] [ VIRT MEM : 23.759892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69576.690005 s ] [ CPU TIME: 4854713.647159 s ] <<<<< .. + +* Number of generators 20943939 + +.. >>>>> [ RES MEM : 19.503548 GB ] [ VIRT MEM : 23.759892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69576.736216 s ] [ CPU TIME: 4854713.693199 s ] <<<<< .. + +* Number of selectors 20943939 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8458735586759516 + +Summary at N_det = 20971182 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.41924047 +# PT2 -0.13010637 0.00025194 +# rPT2 -0.12699940 0.00024592 +# +# E+PT2 -231.54934684 0.00025194 +# E+rPT2 -231.54623987 0.00024592 +# ============ ============================= + + N_det = 20971182 + N_states = 1 + + * State 1 + < S^2 > = 7.382769822869529E-003 + E = -231.419240470075 + Variance = 0.725913309189521 + PT norm = 0.156411123993014 + PT2 = -0.130106368131592 + rPT2 = -0.126999398991906 + E+PT2 = -231.549346838207 +/- 2.519351103260942E-004 + E+rPT2 = -231.546239869067 +/- 2.459188436035087E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.273112324160 + Vee = 278.790341438358 + Vecp = 0.000000000000000E+000 + T = 231.183711441187 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1287 -231.55804263 + -0.1294 -231.58320735 + -0.1305 -231.58681915 + -0.1312 -231.59726257 + -0.1334 -231.60016095 + -0.1380 -231.58852986 + -0.1472 -231.58708456 + =========== =================== + +* Number of unique beta determinants 3730900 +* Number of unique alpha determinants 3792225 + +.. >>>>> [ RES MEM : 25.316494 GB ] [ VIRT MEM : 36.355122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78581.836690 s ] [ CPU TIME: 5461459.961350 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41915916 +* Number of threads for diagonalization 72 +* Memory(Gb) 66.79197386652231 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4192322997 0.007388 0.641E-03 + 2 -231.4221804938 0.008476 0.318E-04 + 3 -231.4222387159 0.008538 0.734E-05 + 4 -231.4222472782 0.008578 0.227E-06 + 5 -231.4222480414 0.008581 0.540E-07 + 6 -231.4222481475 0.008578 0.104E-07 + 7 -231.4222481808 0.008577 0.201E-08 + 8 -231.4222481874 0.008576 0.270E-09 + 9 -231.4222481881 0.008577 0.415E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 64.041321 GB ] [ VIRT MEM : 84.446194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158271.885011 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.004082 GB ] [ VIRT MEM : 36.038460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158275.764334 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -231.4222481881419 +* S^2 of state 1 0.8576626774788003E-02 +* Saved determinants 41915916 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.899738 GB ] [ VIRT MEM : 28.058807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158805.216644 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41847339 + +.. >>>>> [ RES MEM : 23.899738 GB ] [ VIRT MEM : 28.058807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158805.310182 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41847339 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4222481881419 + +.. >>>>> [ RES MEM : 31.224373 GB ] [ VIRT MEM : 35.378471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158844.328023 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41847339 + +.. >>>>> [ RES MEM : 31.224373 GB ] [ VIRT MEM : 35.378471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158844.418782 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41847339 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 43106706 +* Number of fragmented tasks 18576 +* Number of threads for PT2 72 +* Memory (Gb) 45.21731759060174 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5481935320 0.168E-02 0.7020826221 0.0237473158 3377.9694 + 4 -231.5493694327 0.171E-02 0.7093355243 0.0239125423 4115.2639 + 5 -231.5489864427 0.140E-02 0.7072795835 0.0238176832 4890.1964 + 6 -231.5489862833 0.113E-02 0.7077174014 0.0238014297 5648.9729 + 7 -231.5495441483 0.111E-02 0.7119816183 0.0238580720 6535.0076 + 8 -231.5498507665 0.105E-02 0.7145527729 0.0238925510 7111.6639 + 9 -231.5500960984 0.979E-03 0.7162409019 0.0239333518 7860.0172 + 10 -231.5497340566 0.948E-03 0.7141655379 0.0238713484 8252.4180 + 11 -231.5500577545 0.918E-03 0.7159566006 0.0239262944 8416.9501 + 12 -231.5498038781 0.875E-03 0.7143671961 0.0238861133 9024.0988 + 13 -231.5496807321 0.813E-03 0.7141774390 0.0238546206 9439.4719 + 14 -231.5496007264 0.754E-03 0.7136120414 0.0238464222 10057.2469 + 15 -231.5497323113 0.713E-03 0.7141766318 0.0238732354 10629.5173 + 16 -231.5497370913 0.667E-03 0.7144377388 0.0238702932 10836.2876 + 17 -231.5502586664 0.820E-03 0.7171319822 0.0239693780 10934.2245 + 18 -231.5503510925 0.778E-03 0.7174187192 0.0239929100 11441.0069 + 19 -231.5503154182 0.760E-03 0.7176105507 0.0239744789 12079.4819 + 20 -231.5501356537 0.743E-03 0.7168382079 0.0239346936 12820.7918 + 21 -231.5501904962 0.709E-03 0.7172229492 0.0239409574 13053.1266 + 22 -231.5500404801 0.692E-03 0.7160440245 0.0239280199 13310.4027 + 23 -231.5498178528 0.698E-03 0.7147705490 0.0238894889 13624.2466 + 24 -231.5497604152 0.671E-03 0.7145093526 0.0238737140 13929.1900 + 25 -231.5495752107 0.644E-03 0.7133452998 0.0238456177 14113.5393 + 26 -231.5496266347 0.621E-03 0.7135322372 0.0238587910 14232.2045 + 27 -231.5495594845 0.601E-03 0.7128714661 0.0238540516 14846.4722 + 28 -231.5496293016 0.583E-03 0.7134137513 0.0238629212 15441.3765 + 29 -231.5497751043 0.582E-03 0.7142480130 0.0238884795 16100.7092 + 30 -231.5498152118 0.563E-03 0.7146268635 0.0238903926 16667.0050 + 31 -231.5496037475 0.551E-03 0.7133433794 0.0238576993 16732.4396 + 32 -231.5497249475 0.548E-03 0.7140056102 0.0238789454 17314.5545 + 33 -231.5498264571 0.540E-03 0.7147618762 0.0238924626 17693.2070 + 34 -231.5499326993 0.553E-03 0.7151579764 0.0239199355 18328.9386 + 35 -231.5499782306 0.539E-03 0.7154570653 0.0239273946 18467.1837 + 36 -231.5501077598 0.540E-03 0.7163018850 0.0239453177 18897.4263 + 37 -231.5500765295 0.526E-03 0.7161088309 0.0239403728 19049.4819 + 38 -231.5500806230 0.512E-03 0.7161272827 0.0239423371 19115.1171 + 39 -231.5501134359 0.500E-03 0.7163449674 0.0239460547 19207.7663 + 40 -231.5500238915 0.496E-03 0.7156378585 0.0239353792 19589.4603 + 41 -231.5500124537 0.484E-03 0.7154234152 0.0239398648 20126.1498 + 42 -231.5499392380 0.478E-03 0.7149111805 0.0239291022 20518.7599 + 43 -231.5498200643 0.474E-03 0.7141227705 0.0239112529 21056.2143 + 44 -231.5497706766 0.466E-03 0.7137470008 0.0239046035 21249.4544 + 45 -231.5498934601 0.472E-03 0.7142297828 0.0239346998 21406.2065 + 46 -231.5497843274 0.474E-03 0.7136859468 0.0239133883 21633.5696 + 47 -231.5497929231 0.479E-03 0.7137764436 0.0239125721 21900.1025 + 48 -231.5498364068 0.471E-03 0.7138957020 0.0239231173 22286.1099 + 49 -231.5497718071 0.466E-03 0.7136524550 0.0239073556 22354.6306 + 50 -231.5496854835 0.458E-03 0.7130818419 0.0238938578 22720.8422 + 51 -231.5498085328 0.466E-03 0.7138550873 0.0239138206 23013.4947 + 52 -231.5497183039 0.466E-03 0.7134223752 0.0238955140 23118.9578 + 53 -231.5498147648 0.467E-03 0.7139195166 0.0239147492 23356.2475 + 54 -231.5498320458 0.459E-03 0.7140173272 0.0239185545 23537.8510 + 55 -231.5499244530 0.460E-03 0.7148172282 0.0239281422 23620.1259 + 56 -231.5498162874 0.464E-03 0.7142421216 0.0239076594 23928.5985 + 58 -231.5497176290 0.455E-03 0.7136940292 0.0238877786 24187.9449 + 61 -231.5496849144 0.436E-03 0.7133283121 0.0238880259 24462.8383 + 62 -231.5496439029 0.431E-03 0.7132777863 0.0238752890 24703.2103 + 63 -231.5496800223 0.421E-03 0.7132027418 0.0238907409 24882.4179 + 64 -231.5496478208 0.415E-03 0.7129462712 0.0238874627 25061.5249 + 67 -231.5497651334 0.419E-03 0.7136835940 0.0239066063 25136.4018 + 68 -231.5497185327 0.415E-03 0.7134723618 0.0238963154 25277.5090 + 69 -231.5497326832 0.409E-03 0.7136543844 0.0238957913 25514.5405 + 70 -231.5497520860 0.404E-03 0.7137183761 0.0239001095 25549.8157 + 71 -231.5497401226 0.398E-03 0.7137086865 0.0238979781 25853.8738 + 72 -231.5496547465 0.397E-03 0.7131690904 0.0238848243 25910.3239 + 73 -231.5496693719 0.392E-03 0.7133066176 0.0238853654 25943.4502 + 74 -231.5496305914 0.389E-03 0.7130759398 0.0238787022 26388.8229 + 75 -231.5496005418 0.385E-03 0.7128852941 0.0238742017 26507.5980 + 76 -231.5495887894 0.380E-03 0.7126985793 0.0238755343 26542.6342 + 77 -231.5496013933 0.375E-03 0.7127201407 0.0238791455 26864.0495 + 78 -231.5495893042 0.374E-03 0.7126601873 0.0238765545 27067.2160 + 79 -231.5495672512 0.370E-03 0.7124630902 0.0238749332 27217.0691 + 80 -231.5495465832 0.366E-03 0.7123790300 0.0238698341 27461.9873 + 81 -231.5495695081 0.362E-03 0.7125896479 0.0238719907 27639.3306 + 82 -231.5495375432 0.359E-03 0.7123868983 0.0238672856 27869.3120 + 83 -231.5495422265 0.355E-03 0.7122764029 0.0238719518 27879.5139 + 84 -231.5495531092 0.351E-03 0.7122939383 0.0238747411 27932.6715 + 85 -231.5496289150 0.355E-03 0.7127833417 0.0238864186 28070.2761 + 86 -231.5496626352 0.352E-03 0.7128774985 0.0238949356 28318.6226 + 87 -231.5496973144 0.350E-03 0.7130623538 0.0239008795 28593.1555 + 88 -231.5496796508 0.344E-03 0.7131632169 0.0238910273 28662.5200 + 89 -231.5496951712 0.341E-03 0.7132621013 0.0238933133 28864.3524 + 90 -231.5496293793 0.343E-03 0.7129262458 0.0238800882 29010.8099 + 91 -231.5496755300 0.343E-03 0.7131703363 0.0238892238 29141.9342 + 92 -231.5497610695 0.350E-03 0.7136190576 0.0239060625 29268.2181 + 93 -231.5497109613 0.349E-03 0.7132827090 0.0238981511 29424.7332 + 94 -231.5496653957 0.349E-03 0.7130618346 0.0238887305 29681.4959 + 96 -231.5496528543 0.344E-03 0.7129725757 0.0238864115 29903.0209 + 97 -231.5496418304 0.342E-03 0.7129874673 0.0238825469 30207.9560 + 98 -231.5496446474 0.339E-03 0.7130460145 0.0238816391 30330.4046 + 100 -231.5496282173 0.335E-03 0.7129725088 0.0238783339 30381.0190 + 101 -231.5496726565 0.335E-03 0.7132140231 0.0238865208 30501.4349 + 103 -231.5496918917 0.329E-03 0.7133567432 0.0238901279 30620.2610 + 104 -231.5496789427 0.325E-03 0.7131438577 0.0238918923 31138.8021 + 106 -231.5497441403 0.322E-03 0.7134002326 0.0239072023 31264.1280 + 107 -231.5497539690 0.320E-03 0.7134352822 0.0239096642 31357.8984 + 108 -231.5497534245 0.317E-03 0.7134828303 0.0239080686 31411.3961 + 109 -231.5497279145 0.315E-03 0.7133125159 0.0239048406 31512.6852 + 111 -231.5498390809 0.322E-03 0.7139128748 0.0239258848 31656.7928 + 112 -231.5498381715 0.319E-03 0.7138945066 0.0239263114 31931.7863 + 113 -231.5498331230 0.314E-03 0.7137607297 0.0239289821 31979.6301 + 114 -231.5498204728 0.311E-03 0.7136799348 0.0239268018 32135.2693 + 115 -231.5497796370 0.311E-03 0.7134524254 0.0239189831 32344.3282 + 117 -231.5498051975 0.307E-03 0.7137290795 0.0239201622 32454.6211 + 118 -231.5498414773 0.307E-03 0.7139152275 0.0239275146 32488.9371 + 119 -231.5498763580 0.306E-03 0.7140980199 0.0239338374 32573.4552 + 120 -231.5498492361 0.305E-03 0.7139481706 0.0239287855 32753.8420 + 121 -231.5498307748 0.303E-03 0.7138465412 0.0239262367 32925.1163 + 123 -231.5497602867 0.297E-03 0.7135117889 0.0239115982 33184.9170 + 124 -231.5497735458 0.295E-03 0.7136903923 0.0239112054 33403.9904 + 125 -231.5497701031 0.293E-03 0.7135965908 0.0239132087 33537.0136 + 126 -231.5497443546 0.292E-03 0.7134380590 0.0239087239 33747.7085 + 127 -231.5497410690 0.289E-03 0.7133525720 0.0239098804 34066.3419 + 129 -231.5497491969 0.286E-03 0.7133618466 0.0239123196 34232.5936 + 131 -231.5498107525 0.284E-03 0.7135742479 0.0239278778 34255.3468 + 132 -231.5498114114 0.282E-03 0.7135913992 0.0239272886 34451.0159 + 134 -231.5498016174 0.279E-03 0.7134990136 0.0239265972 34471.5879 + 135 -231.5498137869 0.277E-03 0.7135894808 0.0239282066 34753.8605 + 137 -231.5498612886 0.278E-03 0.7138788241 0.0239359065 34823.9281 + 138 -231.5498416296 0.276E-03 0.7137280952 0.0239339762 34969.6939 + 139 -231.5498452408 0.274E-03 0.7137736027 0.0239342635 35203.3839 + 140 -231.5497922446 0.274E-03 0.7132706096 0.0239306755 35212.9839 + 141 -231.5497762033 0.273E-03 0.7131436968 0.0239288681 35336.3510 + 143 -231.5497680156 0.269E-03 0.7130161361 0.0239302985 35527.4232 + 144 -231.5497532706 0.267E-03 0.7129696449 0.0239266265 35821.1682 + 147 -231.5497227909 0.263E-03 0.7129111430 0.0239164224 35940.2380 + 148 -231.5497434313 0.262E-03 0.7130628320 0.0239187983 36173.7078 + 149 -231.5497420523 0.260E-03 0.7130639274 0.0239184914 36191.3679 + 150 -231.5497435932 0.259E-03 0.7130560636 0.0239189534 36404.5776 + 152 -231.5496903198 0.258E-03 0.7128226059 0.0239078313 36462.0601 + 153 -231.5496638095 0.258E-03 0.7126552648 0.0239037883 36613.9090 + 154 -231.5496579023 0.256E-03 0.7126114406 0.0239030776 36778.6122 + 155 -231.5496719297 0.255E-03 0.7126250280 0.0239079918 36910.5717 + 156 -231.5496450981 0.250E-03 0.7124493997 0.0239039026 37061.4511 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 31.855492 GB ] [ VIRT MEM : 36.256012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196066.204686 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41847339 + +.. >>>>> [ RES MEM : 31.855492 GB ] [ VIRT MEM : 36.256012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196066.291415 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41847339 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8490795621726033 + +Summary at N_det = 41915916 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.42224819 +# PT2 -0.12739691 0.00024969 +# rPT2 -0.12442272 0.00024386 +# +# E+PT2 -231.54964510 0.00024969 +# E+rPT2 -231.54667091 0.00024386 +# ============ ============================= + + N_det = 41915916 + N_states = 1 + + * State 1 + < S^2 > = 8.576626774788003E-003 + E = -231.422248188142 + Variance = 0.712449399680197 + PT norm = 0.154608869582231 + PT2 = -0.127396909926782 + rPT2 = -0.124422721320887 + E+PT2 = -231.549645098069 +/- 2.496881138556595E-004 + E+rPT2 = -231.546670909463 +/- 2.438589336684496E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.274111523423 + Vee = 278.783204124442 + Vecp = 0.000000000000000E+000 + T = 231.188840236299 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1270 -231.56748501 + -0.1287 -231.56412378 + -0.1294 -231.57299717 + -0.1305 -231.57667711 + -0.1312 -231.58350908 + -0.1334 -231.58913919 + -0.1380 -231.58561597 + =========== =================== + +* Number of unique beta determinants 5824339 +* Number of unique alpha determinants 5813068 + +.. >>>>> [ RES MEM : 45.908321 GB ] [ VIRT MEM : 60.471893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231040.454170 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83729073 +* Number of threads for diagonalization 72 +* Memory(Gb) 122.0095850676298 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4221830173 0.008617 0.138E-02 + 2 -231.4285133268 0.010631 0.117E-03 + 3 -231.4286674074 0.010758 0.181E-04 + 4 -231.4286941978 0.010850 0.731E-06 + 5 -231.4286967877 0.010843 0.208E-06 + 6 -231.4286972218 0.010839 0.426E-07 + 7 -231.4286973387 0.010835 0.764E-08 + 8 -231.4286973635 0.010835 0.115E-08 + 9 -231.4286973670 0.010835 0.222E-09 + 10 -231.4286973676 0.010836 0.428E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 124.492443 GB ] [ VIRT MEM : 150.271011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 574749.655342 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 45.266182 GB ] [ VIRT MEM : 59.814938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 574758.136951 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -231.4286973676447 +* S^2 of state 1 0.1083581330069318E-01 +* Saved determinants 83729073 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 43.107071 GB ] [ VIRT MEM : 47.555218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575811.119850 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83629579 + +.. >>>>> [ RES MEM : 43.107071 GB ] [ VIRT MEM : 47.555218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575811.305126 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83629579 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4286973676447 + +.. >>>>> [ RES MEM : 57.447479 GB ] [ VIRT MEM : 61.903198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575885.443357 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83629579 + +.. >>>>> [ RES MEM : 57.447479 GB ] [ VIRT MEM : 61.903198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575885.622793 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83629579 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 84893196 +* Number of fragmented tasks 18908 +* Number of threads for PT2 72 +* Memory (Gb) 49.46422312904149 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5474044382 0.184E-02 0.6673772556 0.0222079175 6479.3294 diff --git a/benzene/cc-pvdz/slurm-490111.out b/benzene/cc-pvdz/slurm-490111.out index f7f3276..2670e0d 100644 --- a/benzene/cc-pvdz/slurm-490111.out +++ b/benzene/cc-pvdz/slurm-490111.out @@ -31494,3 +31494,1922 @@ 3.77 % in 4543 seconds 3.82 % in 4807 seconds 3.87 % in 5069 seconds + 3.91 % in 5335 seconds + 3.96 % in 5601 seconds + 4.01 % in 5868 seconds + 4.06 % in 6135 seconds + 4.11 % in 6401 seconds + 4.15 % in 6669 seconds + 4.20 % in 6935 seconds + 4.25 % in 7204 seconds + 4.30 % in 7473 seconds + 4.34 % in 7738 seconds + 4.39 % in 8004 seconds + 4.44 % in 8270 seconds + 4.49 % in 8539 seconds + 4.53 % in 8805 seconds + 4.58 % in 9073 seconds + 4.63 % in 9269 seconds + 4.68 % in 9308 seconds + 4.73 % in 9350 seconds + 4.77 % in 9369 seconds + 4.82 % in 9381 seconds + 4.92 % in 9392 seconds + 5.01 % in 9435 seconds + 5.06 % in 9492 seconds + 5.11 % in 9544 seconds + 5.16 % in 9602 seconds + 5.20 % in 9628 seconds + 5.35 % in 9640 seconds + 5.39 % in 9694 seconds + 5.44 % in 9752 seconds + 5.49 % in 9778 seconds + 5.63 % in 9824 seconds + 5.68 % in 9872 seconds + 5.73 % in 9900 seconds + 5.78 % in 9921 seconds + 5.82 % in 9944 seconds + 5.87 % in 9961 seconds + 5.92 % in 9989 seconds + 5.97 % in 10015 seconds + 6.01 % in 10047 seconds + 6.06 % in 10081 seconds + 6.11 % in 10115 seconds + 6.16 % in 10156 seconds + 6.21 % in 10192 seconds + 6.25 % in 10233 seconds + 6.30 % in 10274 seconds + 6.35 % in 10303 seconds + 6.44 % in 10314 seconds + 6.54 % in 10330 seconds + 6.59 % in 10382 seconds + 6.63 % in 10436 seconds + 6.68 % in 10460 seconds + 6.78 % in 10471 seconds + 6.87 % in 10481 seconds + 6.92 % in 10524 seconds + 6.97 % in 10578 seconds + 7.02 % in 10632 seconds + 7.06 % in 10678 seconds + 7.21 % in 10703 seconds + 7.26 % in 10754 seconds + 7.30 % in 10803 seconds + 7.35 % in 10824 seconds + 7.40 % in 10855 seconds + 7.45 % in 10876 seconds + 7.49 % in 10900 seconds + 7.54 % in 10923 seconds + 7.59 % in 10949 seconds + 7.64 % in 10979 seconds + 7.68 % in 11012 seconds + 7.73 % in 11046 seconds + 7.78 % in 11093 seconds + 7.83 % in 11126 seconds + 7.88 % in 11168 seconds + 7.92 % in 11211 seconds + 7.97 % in 11241 seconds + 8.07 % in 11258 seconds + 8.16 % in 11274 seconds + 8.26 % in 11285 seconds + 8.35 % in 11295 seconds + 8.45 % in 11311 seconds + 8.50 % in 11361 seconds + 8.54 % in 11414 seconds + 8.59 % in 11433 seconds + 8.74 % in 11473 seconds + 8.78 % in 11528 seconds + 8.83 % in 11561 seconds + 8.97 % in 11607 seconds + 9.02 % in 11656 seconds + 9.07 % in 11678 seconds + 9.12 % in 11700 seconds + 9.16 % in 11722 seconds + 9.21 % in 11752 seconds + 9.26 % in 11782 seconds + 9.31 % in 11815 seconds + 9.36 % in 11846 seconds + 9.40 % in 11881 seconds + 9.45 % in 11916 seconds + 9.50 % in 11954 seconds + 9.55 % in 11992 seconds + 9.59 % in 12014 seconds + 9.69 % in 12028 seconds + 9.79 % in 12039 seconds + 9.88 % in 12051 seconds +10.02 % in 12064 seconds +10.07 % in 12086 seconds +10.17 % in 12112 seconds +10.21 % in 12129 seconds +10.26 % in 12141 seconds +10.36 % in 12185 seconds +10.41 % in 12211 seconds +10.50 % in 12226 seconds +10.55 % in 12277 seconds +10.60 % in 12324 seconds +10.64 % in 12336 seconds +10.74 % in 12384 seconds +10.79 % in 12435 seconds +10.84 % in 12450 seconds +10.88 % in 12480 seconds +10.93 % in 12502 seconds +10.98 % in 12549 seconds +11.03 % in 12576 seconds +11.07 % in 12605 seconds +11.12 % in 12638 seconds +11.17 % in 12682 seconds +11.22 % in 12717 seconds +11.26 % in 12753 seconds +11.31 % in 12795 seconds +11.36 % in 12823 seconds +11.46 % in 12834 seconds +11.60 % in 12848 seconds +11.69 % in 12859 seconds +11.84 % in 12873 seconds +11.98 % in 12886 seconds +12.03 % in 12906 seconds +12.12 % in 12933 seconds +12.22 % in 12960 seconds +12.32 % in 12981 seconds +12.36 % in 13033 seconds +12.41 % in 13067 seconds +12.51 % in 13102 seconds +12.55 % in 13126 seconds +12.65 % in 13169 seconds +12.70 % in 13215 seconds +12.74 % in 13233 seconds +12.79 % in 13263 seconds +12.84 % in 13309 seconds +12.89 % in 13329 seconds +12.94 % in 13359 seconds +12.98 % in 13388 seconds +13.03 % in 13421 seconds +13.08 % in 13458 seconds +13.13 % in 13497 seconds +13.17 % in 13537 seconds +13.22 % in 13576 seconds +13.27 % in 13590 seconds +13.37 % in 13601 seconds +13.51 % in 13616 seconds +13.60 % in 13626 seconds +13.70 % in 13636 seconds +13.84 % in 13649 seconds +13.94 % in 13660 seconds +14.08 % in 13673 seconds +14.13 % in 13711 seconds +14.18 % in 13727 seconds +14.22 % in 13743 seconds +14.27 % in 13763 seconds +14.32 % in 13781 seconds +14.37 % in 13802 seconds +14.46 % in 13848 seconds +14.51 % in 13865 seconds +14.61 % in 13916 seconds +14.65 % in 13943 seconds +14.75 % in 13988 seconds +14.80 % in 14020 seconds +14.84 % in 14038 seconds +14.89 % in 14072 seconds +14.94 % in 14091 seconds +14.99 % in 14138 seconds +15.04 % in 14165 seconds +15.08 % in 14195 seconds +15.13 % in 14230 seconds +15.18 % in 14274 seconds +15.23 % in 14308 seconds +15.27 % in 14344 seconds +15.32 % in 14383 seconds +15.37 % in 14420 seconds +15.42 % in 14450 seconds +15.51 % in 14460 seconds +15.66 % in 14475 seconds +15.75 % in 14486 seconds +15.89 % in 14500 seconds +16.04 % in 14514 seconds +16.13 % in 14525 seconds +16.23 % in 14535 seconds +16.32 % in 14545 seconds +16.42 % in 14558 seconds +16.47 % in 14570 seconds +16.52 % in 14592 seconds +16.61 % in 14632 seconds +16.71 % in 14662 seconds +16.75 % in 14677 seconds +16.85 % in 14718 seconds +16.90 % in 14751 seconds +16.99 % in 14785 seconds +17.04 % in 14821 seconds +17.14 % in 14854 seconds +17.18 % in 14904 seconds +17.28 % in 14946 seconds +17.33 % in 14991 seconds +17.37 % in 15001 seconds +17.42 % in 15047 seconds +17.47 % in 15073 seconds +17.52 % in 15097 seconds +17.57 % in 15129 seconds +17.61 % in 15172 seconds +17.66 % in 15208 seconds +17.71 % in 15244 seconds +17.76 % in 15285 seconds +17.80 % in 15324 seconds +17.85 % in 15365 seconds +17.90 % in 15377 seconds +18.00 % in 15388 seconds +18.14 % in 15402 seconds +18.23 % in 15413 seconds +18.38 % in 15425 seconds +18.52 % in 15438 seconds +18.62 % in 15448 seconds +18.71 % in 15458 seconds +18.81 % in 15469 seconds +18.95 % in 15484 seconds +19.05 % in 15494 seconds +19.14 % in 15504 seconds +19.24 % in 15528 seconds +19.33 % in 15557 seconds +19.38 % in 15567 seconds +19.43 % in 15586 seconds +19.52 % in 15636 seconds +19.62 % in 15660 seconds +19.67 % in 15695 seconds +19.76 % in 15738 seconds +19.86 % in 15780 seconds +19.90 % in 15806 seconds +19.95 % in 15835 seconds +20.00 % in 15869 seconds +20.05 % in 15898 seconds +20.10 % in 15923 seconds +20.14 % in 15959 seconds +20.19 % in 16002 seconds +20.24 % in 16031 seconds +20.29 % in 16066 seconds +20.33 % in 16105 seconds +20.38 % in 16143 seconds +20.43 % in 16183 seconds +20.48 % in 16211 seconds +20.57 % in 16222 seconds +20.67 % in 16232 seconds +20.76 % in 16242 seconds +20.91 % in 16255 seconds +21.00 % in 16265 seconds +21.10 % in 16275 seconds +21.19 % in 16285 seconds +21.29 % in 16295 seconds +21.38 % in 16305 seconds +21.48 % in 16316 seconds +21.58 % in 16326 seconds +21.67 % in 16336 seconds +21.77 % in 16360 seconds +21.81 % in 16382 seconds +21.91 % in 16420 seconds +22.00 % in 16451 seconds +22.05 % in 16467 seconds +22.15 % in 16515 seconds +22.20 % in 16532 seconds +22.24 % in 16550 seconds +22.29 % in 16587 seconds +22.39 % in 16613 seconds +22.43 % in 16636 seconds +22.48 % in 16675 seconds +22.53 % in 16688 seconds +22.58 % in 16735 seconds +22.63 % in 16751 seconds +22.67 % in 16794 seconds +22.72 % in 16820 seconds +22.77 % in 16849 seconds +22.82 % in 16887 seconds +22.86 % in 16924 seconds +22.91 % in 16962 seconds +22.96 % in 16997 seconds +23.01 % in 17043 seconds +23.05 % in 17081 seconds +23.10 % in 17122 seconds +23.15 % in 17134 seconds +23.25 % in 17144 seconds +23.34 % in 17154 seconds +23.44 % in 17165 seconds +23.58 % in 17179 seconds +23.72 % in 17192 seconds +23.82 % in 17202 seconds +23.91 % in 17212 seconds +24.06 % in 17227 seconds +24.20 % in 17242 seconds +24.30 % in 17254 seconds +24.39 % in 17264 seconds +24.49 % in 17276 seconds +24.58 % in 17286 seconds +24.68 % in 17318 seconds +24.73 % in 17330 seconds +24.77 % in 17350 seconds +24.87 % in 17377 seconds +24.96 % in 17419 seconds +25.06 % in 17459 seconds +25.11 % in 17481 seconds +25.16 % in 17507 seconds +25.20 % in 17524 seconds +25.25 % in 17538 seconds +25.30 % in 17581 seconds +25.35 % in 17622 seconds +25.39 % in 17641 seconds +25.44 % in 17687 seconds +25.49 % in 17714 seconds +25.54 % in 17755 seconds +25.58 % in 17786 seconds +25.63 % in 17825 seconds +25.68 % in 17862 seconds +25.73 % in 17902 seconds +25.78 % in 17939 seconds +25.82 % in 17953 seconds +25.97 % in 17968 seconds +26.11 % in 17983 seconds +26.25 % in 17997 seconds +26.35 % in 18007 seconds +26.49 % in 18021 seconds +26.59 % in 18031 seconds +26.68 % in 18043 seconds +26.83 % in 18059 seconds +26.97 % in 18075 seconds +27.11 % in 18091 seconds +27.21 % in 18115 seconds +27.30 % in 18146 seconds +27.35 % in 18162 seconds +27.45 % in 18199 seconds +27.49 % in 18219 seconds +27.59 % in 18269 seconds +27.68 % in 18309 seconds +27.78 % in 18366 seconds +27.83 % in 18404 seconds +27.88 % in 18429 seconds +27.92 % in 18448 seconds +27.97 % in 18490 seconds +28.02 % in 18516 seconds +28.07 % in 18549 seconds +28.11 % in 18587 seconds +28.16 % in 18625 seconds +28.21 % in 18658 seconds +28.26 % in 18699 seconds +28.31 % in 18735 seconds +28.35 % in 18755 seconds +28.45 % in 18766 seconds +28.54 % in 18776 seconds +28.69 % in 18790 seconds +28.83 % in 18804 seconds +28.97 % in 18818 seconds +29.12 % in 18833 seconds +29.26 % in 18848 seconds +29.36 % in 18859 seconds +29.45 % in 18869 seconds +29.59 % in 18885 seconds +29.74 % in 18899 seconds 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+Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : benzene + + +Task server running : tcp://172.28.0.231:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039312 s ] [ CPU TIME: 0.033669 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056050 s ] [ CPU TIME: 0.034415 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073936 s ] [ CPU TIME: 0.035512 s ] <<<<< .. + +* mo_num 264 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017628 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090478 s ] [ CPU TIME: 0.036690 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.192209 s ] [ CPU TIME: 1.948546 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.226720 s ] [ CPU TIME: 4.083923 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 10485760 +* Dimension of the psi arrays 10485760 +* N_int 5 + Read psi_det +* Number of unique beta determinants 1161323 +* Number of unique alpha determinants 1142526 + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.630981 GB ] [ VIRT MEM : 9.628716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321.383308 s ] [ CPU TIME: 11493.641710 s ] <<<<< .. + +* Number of active MOs 258 +* Number of core MOs 6 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 5 6 + Active MOs: + 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 + 235 236 237 238 239 240 + 241 242 243 244 245 246 + 247 248 249 250 251 252 + 253 254 255 256 257 258 + 259 260 261 262 263 264 + Core, Inactive and Active MOs: + 1 2 3 4 5 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 + 235 236 237 238 239 240 + 241 242 243 244 245 246 + 247 248 249 250 251 252 + 253 254 255 256 257 258 + 259 260 261 262 263 264 + +.. >>>>> [ RES MEM : 4.631695 GB ] [ VIRT MEM : 9.628716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321.396545 s ] [ CPU TIME: 11494.583144 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 2.0000000000 10.0000000000 + 6 2.0000000000 12.0000000000 + 7 1.9870222041 13.9870222041 + 8 1.9848858218 15.9719080259 + 9 1.9848590355 17.9567670614 + 10 1.9814392710 19.9382063325 + 11 1.9813847535 21.9195910860 + 12 1.9792617241 23.8988528100 + 13 1.9791353186 25.8779881286 + 14 1.9765770446 27.8545651732 + 15 1.9765327621 29.8310979353 + 16 1.9737223643 31.8048202997 + 17 1.9734823591 33.7783026588 + 18 1.9734757816 35.7517784404 + 19 1.9678895437 37.7196679840 + 20 1.9369830765 39.6566510606 + 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0.0000022459 42.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 4.644836 GB ] [ VIRT MEM : 9.742657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321.448932 s ] [ CPU TIME: 11498.282063 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 4.644836 GB ] [ VIRT MEM : 9.742657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321.450018 s ] [ CPU TIME: 11498.359846 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:05:31 + diff --git a/benzene/cc-pvtz/benzene.nofci.out b/benzene/cc-pvtz/benzene.nofci.out new file mode 100644 index 0000000..1517587 --- /dev/null +++ b/benzene/cc-pvtz/benzene.nofci.out @@ -0,0 +1,4023 @@ +Date: 07/11/2020 22:36:03 +=============== +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 : benzene + + +Task server running : tcp://172.28.0.231:41279 +* mo_num 264 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.028404 s ] [ CPU TIME: 2.339089 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.030728 s ] [ CPU TIME: 2.481353 s ] <<<<< .. + +* N_int 5 + MO map initialized: 611817690 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024017 GB ] [ VIRT MEM : 4.928879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064146 s ] [ CPU TIME: 4.526971 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024017 GB ] [ VIRT MEM : 4.928879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.074952 s ] [ CPU TIME: 5.218206 s ] <<<<< .. + + AO map initialized : 1019283825 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031700 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098966 s ] [ CPU TIME: 6.708156 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031757 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102855 s ] [ CPU TIME: 6.961563 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031796 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110049 s ] [ CPU TIME: 7.360884 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031902 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.116613 s ] [ CPU TIME: 7.721768 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032146 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121475 s ] [ CPU TIME: 8.047969 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032146 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122903 s ] [ CPU TIME: 8.149719 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.033619 GB ] [ VIRT MEM : 5.187813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.354074 s ] [ CPU TIME: 22.060931 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.033791 GB ] [ VIRT MEM : 5.187813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.357982 s ] [ CPU TIME: 22.317070 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.033821 GB ] [ VIRT MEM : 5.187813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.372127 s ] [ CPU TIME: 23.251369 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.033833 GB ] [ VIRT MEM : 5.187813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.381564 s ] [ CPU TIME: 23.887050 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 5633.37448883057 MB + Number of AO integrals : 478282218 + cpu time : 7623.86801700000 s + wall time : 115.108704090118 s ( x 66.2318985976185 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 4.921879 GB ] [ VIRT MEM : 11.009548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.392009 s ] [ CPU TIME: 7634.166160 s ] <<<<< .. + + Buffers : 507.8125 MB / core + 18.00000 % in 60.2381939888000 s 6660.08173751831 MB + 35.33333 % in 107.928771018982 s 7100.52151489258 MB + 61.33333 % in 175.969835042953 s 7120.79184341431 MB + 94.66666 % in 198.480329990387 s 7163.73554992676 MB + Molecular integrals provided: + Size of MO map 7126.17956924438 MB + Number of MO integrals: 371044435 + cpu time : 14709.2228090000 s + wall time : 226.083871126175 s ( x 65.0609118453697 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 13.984421 GB ] [ VIRT MEM : 20.121857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.345084 s ] [ CPU TIME: 22343.156601 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 13.984421 GB ] [ VIRT MEM : 20.121857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.394087 s ] [ CPU TIME: 22346.411553 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 13.985210 GB ] [ VIRT MEM : 20.121857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.434384 s ] [ CPU TIME: 22349.180837 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 13.985210 GB ] [ VIRT MEM : 20.121857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.435276 s ] [ CPU TIME: 22349.242258 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 13.992702 GB ] [ VIRT MEM : 20.129314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.482581 s ] [ CPU TIME: 22352.496077 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.992775 GB ] [ VIRT MEM : 20.129314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.765021 s ] [ CPU TIME: 22371.992214 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 13.992775 GB ] [ VIRT MEM : 20.129314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.765856 s ] [ CPU TIME: 22372.050271 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 13.992775 GB ] [ VIRT MEM : 20.136772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.767179 s ] [ CPU TIME: 22372.142740 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 14.045258 GB ] [ VIRT MEM : 20.199333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.774679 s ] [ CPU TIME: 22372.627194 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.045258 GB ] [ VIRT MEM : 20.199333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.775484 s ] [ CPU TIME: 22372.683215 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 14.045258 GB ] [ VIRT MEM : 20.199333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.788134 s ] [ CPU TIME: 22373.554738 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 14.045258 GB ] [ VIRT MEM : 20.199333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.788925 s ] [ CPU TIME: 22373.609824 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 16.193577 GB ] [ VIRT MEM : 22.348755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.098235 s ] [ CPU TIME: 22453.465672 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 16.193577 GB ] [ VIRT MEM : 22.348755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.132685 s ] [ CPU TIME: 22453.466597 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 16.195580 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.181272 s ] [ CPU TIME: 22456.710737 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 16.195580 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.182653 s ] [ CPU TIME: 22456.806451 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 16.196308 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.244866 s ] [ CPU TIME: 22461.116498 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 16.196308 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.296043 s ] [ CPU TIME: 22464.742333 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.410939 s ] [ CPU TIME: 22472.959761 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.411764 s ] [ CPU TIME: 22473.019206 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.423620 s ] [ CPU TIME: 22473.859071 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.439904 s ] [ CPU TIME: 22475.012631 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.440266 s ] [ CPU TIME: 22475.039148 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798189745396 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.441620 s ] [ CPU TIME: 22475.135057 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.207542 GB ] [ VIRT MEM : 22.426342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.453614 s ] [ CPU TIME: 22475.993241 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 16.207542 GB ] [ VIRT MEM : 22.426342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.454419 s ] [ CPU TIME: 22476.050908 s ] <<<<< .. + +* Target maximum memory (GB) 170 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.207542 GB ] [ VIRT MEM : 22.426342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.521930 s ] [ CPU TIME: 22480.833135 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 16.207973 GB ] [ VIRT MEM : 22.426342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.533417 s ] [ CPU TIME: 22481.638746 s ] <<<<< .. + +* Energy of state 1 -230.7779007366279 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 16.208042 GB ] [ VIRT MEM : 22.441639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.799717 s ] [ CPU TIME: 22503.999724 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 16.208042 GB ] [ VIRT MEM : 22.441639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.800667 s ] [ CPU TIME: 22504.066941 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 16.208042 GB ] [ VIRT MEM : 22.449097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.802864 s ] [ CPU TIME: 22504.222206 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.208042 GB ] [ VIRT MEM : 22.449097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.803337 s ] [ CPU TIME: 22504.256366 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 16.208042 GB ] [ VIRT MEM : 22.449097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.803725 s ] [ CPU TIME: 22504.283835 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7779007366279 +* Estimated memory/thread (Gb) 0.2831220626831055E-06 +* Number of virtual MOs 0 +* Number of active MOs 258 + Active MOs: + 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 + 235 236 237 238 239 240 + 241 242 243 244 245 246 + 247 248 249 250 251 252 + 253 254 255 256 257 258 + 259 260 261 262 263 264 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 16.209637 GB ] [ VIRT MEM : 22.464615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.863522 s ] [ CPU TIME: 22507.759882 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 16.211617 GB ] [ VIRT MEM : 22.468525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.304354 s ] [ CPU TIME: 22538.761342 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.211773 GB ] [ VIRT MEM : 22.468525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.311112 s ] [ CPU TIME: 22539.223317 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.211876 GB ] [ VIRT MEM : 22.468529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.385772 s ] [ CPU TIME: 22544.433546 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2294254098642960E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.77790074 +# PT2 -1.24356518 0.00000000 +# rPT2 -0.78733021 0.00000000 +# +# E+PT2 -232.02146591 0.00000000 +# E+rPT2 -231.56523095 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.777900736628 + Variance = 3.71969246645255 + PT norm = 0.761229874602469 + PT2 = -1.24356517516079 + rPT2 = -0.787330211559788 + E+PT2 = -232.021465911789 +/- 0.000000000000000E+000 + E+rPT2 = -231.565230948188 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 16.211876 GB ] [ VIRT MEM : 22.468529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.387902 s ] [ CPU TIME: 22544.583483 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.423466782512 + Vee = 279.976559036414 + Vecp = 0.000000000000000E+000 + T = 230.789188034931 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 16.280434 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.498096 s ] [ CPU TIME: 22552.329867 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 16.280434 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.501629 s ] [ CPU TIME: 22552.569154 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 16.280434 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.505091 s ] [ CPU TIME: 22552.805722 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 16.281425 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.565728 s ] [ CPU TIME: 22557.027675 s ] <<<<< .. + +* Energy of state 1 -230.8079623429937 +* S^2 of state 1 0.3098643144110715E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.281593 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.672755 s ] [ CPU TIME: 22564.528387 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 16.281593 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.673156 s ] [ CPU TIME: 22564.557016 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8079623429937 + +.. >>>>> [ RES MEM : 16.289646 GB ] [ VIRT MEM : 22.558098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.682800 s ] [ CPU TIME: 22565.239573 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 16.289646 GB ] [ VIRT MEM : 22.558098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.683198 s ] [ CPU TIME: 22565.267790 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3754365574568510E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.9043952067 0.856E-01 3.6615703533 0.4177942316 10.4287 + 4 -231.9723717512 0.00 3.6692422323 0.4765279757 10.4289 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.299774 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 387.143835 s ] [ CPU TIME: 22631.317055 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 16.299774 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 387.144250 s ] [ CPU TIME: 22631.346609 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3459463120613058E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.80796234 +# PT2 -1.16440941 0.00000000 +# rPT2 -0.78861317 0.00000000 +# +# E+PT2 -231.97237175 0.00000000 +# E+rPT2 -231.59657551 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 3.098643144110715E-002 + E = -230.807962342994 + Variance = 3.66924223232661 + PT norm = 0.690310057657825 + PT2 = -1.16440940817934 + rPT2 = -0.788613170451116 + E+PT2 = -231.972371751173 +/- 0.000000000000000E+000 + E+rPT2 = -231.596575513445 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.490220802149 + Vee = 279.961770303136 + Vecp = 0.000000000000000E+000 + T = 230.840669181480 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7873 -212.32960044 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 16.299927 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 387.220262 s ] [ CPU TIME: 22636.555770 s ] <<<<< .. + +* Energy of state 1 -230.8240459107238 +* S^2 of state 1 0.4092688982700390E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.300098 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 387.336657 s ] [ CPU TIME: 22644.584225 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 16.300098 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 387.337065 s ] [ CPU TIME: 22644.612793 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8240459107238 + +.. >>>>> [ RES MEM : 16.300098 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 387.341472 s ] [ CPU TIME: 22644.920150 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 16.300098 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 387.341865 s ] [ CPU TIME: 22644.947341 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3766262792050838E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.8775157838 0.942E-01 3.6588559311 0.3821940879 10.7546 + 9 -231.9471847389 0.00 3.6314964327 0.4394329487 10.7548 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.300354 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.124169 s ] [ CPU TIME: 22761.778317 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 16.300354 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.124556 s ] [ CPU TIME: 22761.805981 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5377462587336202E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.82404591 +# PT2 -1.12313883 0.00000000 +# rPT2 -0.78026478 0.00000000 +# +# E+PT2 -231.94718474 0.00000000 +# E+rPT2 -231.60431069 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 4.092688982700390E-002 + E = -230.824045910724 + Variance = 3.63149643273042 + PT norm = 0.662897389300619 + PT2 = -1.12313882812701 + rPT2 = -0.780264776562822 + E+PT2 = -231.947184738851 +/- 0.000000000000000E+000 + E+rPT2 = -231.604310687287 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.541534161458 + Vee = 279.955145438641 + Vecp = 0.000000000000000E+000 + T = 230.882523837553 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7886 -232.32726216 + -0.7873 -233.53487226 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 16.300392 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.198342 s ] [ CPU TIME: 22766.914119 s ] <<<<< .. + +* Energy of state 1 -230.8391683732447 +* S^2 of state 1 0.3837395010705493E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 13 +* Number of unique alpha determinants 13 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.300488 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.289900 s ] [ CPU TIME: 22773.373330 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 16.300488 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.290300 s ] [ CPU TIME: 22773.403286 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8391683732447 + +.. >>>>> [ RES MEM : 16.300488 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.294538 s ] [ CPU TIME: 22773.706924 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 16.300488 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.294936 s ] [ CPU TIME: 22773.735465 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3790057227015495E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.8406046832 0.115 3.7115475798 0.3389504978 11.1408 + 19 -231.9291475297 0.00 3.6001611139 0.4064724062 11.1410 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.300579 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.460690 s ] [ CPU TIME: 22999.770262 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 16.300579 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.461066 s ] [ CPU TIME: 22999.795896 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7126395634785904E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.83916837 +# PT2 -1.08997916 0.00000000 +# rPT2 -0.77497372 0.00000000 +# +# E+PT2 -231.92914753 0.00000000 +# E+rPT2 -231.61414210 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 3.837395010705493E-002 + E = -230.839168373245 + Variance = 3.60016111386092 + PT norm = 0.637551885099356 + PT2 = -1.08997915641183 + rPT2 = -0.774973722635325 + E+PT2 = -231.929147529657 +/- 0.000000000000000E+000 + E+rPT2 = -231.614142095880 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.561743979093 + Vee = 279.941183217045 + Vecp = 0.000000000000000E+000 + T = 230.901573414263 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7803 -233.05413561 + -0.7886 -232.58584513 + -0.7873 -233.51440082 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 16.302448 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.550070 s ] [ CPU TIME: 23005.780222 s ] <<<<< .. + +* Energy of state 1 -230.8566028833937 +* S^2 of state 1 0.1047004836176754E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 19 +* Number of unique alpha determinants 19 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.302513 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.648185 s ] [ CPU TIME: 23012.408205 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 16.302513 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.648570 s ] [ CPU TIME: 23012.435095 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8566028833937 + +.. >>>>> [ RES MEM : 16.302513 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.653079 s ] [ CPU TIME: 23012.744776 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 16.302513 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.653462 s ] [ CPU TIME: 23012.771413 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3837646096944809E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.8183080206 0.121 3.6438381687 0.3152566669 13.5743 + 39 -231.9133239583 0.00 3.5632980671 0.3814905247 13.7947 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.302525 GB ] [ VIRT MEM : 22.564980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.480587 s ] [ CPU TIME: 23514.132655 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 16.302525 GB ] [ VIRT MEM : 22.564980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.480988 s ] [ CPU TIME: 23514.155682 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9135031634255572E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.85660288 +# PT2 -1.05672107 0.00000000 +# rPT2 -0.76491373 0.00000000 +# +# E+PT2 -231.91332396 0.00000000 +# E+rPT2 -231.62151662 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.047004836176754E-002 + E = -230.856602883394 + Variance = 3.56329806713636 + PT norm = 0.617649192236619 + PT2 = -1.05672107490458 + rPT2 = -0.764913733416004 + E+PT2 = -231.913323958298 +/- 0.000000000000000E+000 + E+rPT2 = -231.621516616810 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.579695645950 + Vee = 279.924310778566 + Vecp = 0.000000000000000E+000 + T = 230.918963009451 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7750 -232.18224011 + -0.7803 -232.44072157 + -0.7886 -232.45427047 + -0.7873 -232.99775541 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 16.303173 GB ] [ VIRT MEM : 22.565399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.582281 s ] [ CPU TIME: 23519.963041 s ] <<<<< .. + +* Energy of state 1 -230.8751734244601 +* S^2 of state 1 0.1231363847938676E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 31 +* Number of unique alpha determinants 31 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.303452 GB ] [ VIRT MEM : 22.565567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.718032 s ] [ CPU TIME: 23527.917284 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 16.303452 GB ] [ VIRT MEM : 22.565567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.718422 s ] [ CPU TIME: 23527.940942 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8751734244601 + +.. >>>>> [ RES MEM : 16.303452 GB ] [ VIRT MEM : 22.565567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.723261 s ] [ CPU TIME: 23528.230000 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 16.303452 GB ] [ VIRT MEM : 22.565567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.723649 s ] [ CPU TIME: 23528.253273 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3932823836803436E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7654030864 0.161 3.4650149609 0.2858409027 19.8162 + 71 -231.8882799517 0.778E-02 3.5354862214 0.3533298751 26.8061 + 77 -231.8977943330 0.00 3.5123972407 0.3611035169 27.2100 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.310749 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.964317 s ] [ CPU TIME: 24861.830330 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 16.310749 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.964697 s ] [ CPU TIME: 24861.855369 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1127442607054464 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.87517342 +# PT2 -1.02262091 0.00000000 +# rPT2 -0.75131751 0.00000000 +# +# E+PT2 -231.89779433 0.00000000 +# E+rPT2 -231.62649094 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.231363847938676E-002 + E = -230.875173424460 + Variance = 3.51239724072988 + PT norm = 0.600918893772955 + PT2 = -1.02262090855679 + rPT2 = -0.751317512492288 + E+PT2 = -231.897794333017 +/- 0.000000000000000E+000 + E+rPT2 = -231.626490936952 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.580424434891 + Vee = 279.894486850117 + Vecp = 0.000000000000000E+000 + T = 230.930945185775 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7649 -231.90136834 + -0.7750 -232.01261564 + -0.7803 -232.16558224 + -0.7886 -232.24482751 + -0.7873 -232.57445033 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 16.310780 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 451.078574 s ] [ CPU TIME: 24869.366237 s ] <<<<< .. + +* Energy of state 1 -230.8992440696125 +* S^2 of state 1 0.2161078183992439E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 63 +* Number of unique alpha determinants 63 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.310841 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 451.226063 s ] [ CPU TIME: 24879.472997 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 16.310841 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 451.226449 s ] [ CPU TIME: 24879.500324 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8992440696125 + +.. >>>>> [ RES MEM : 16.310841 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 451.231808 s ] [ CPU TIME: 24879.874278 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 16.310841 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 451.232196 s ] [ CPU TIME: 24879.901565 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4123179316520691E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7446701364 0.159 3.3298283649 0.2642596091 25.5638 + 68 -231.8604798748 0.104E-01 3.4290493779 0.3245718828 32.6528 + 70 -231.8611099601 0.101E-01 3.4283515326 0.3250326251 34.1105 + 110 -231.8692687504 0.651E-02 3.4236052085 0.3305426322 35.4822 + 137 -231.8714245031 0.525E-02 3.4235736366 0.3318457134 36.5840 + 139 -231.8715843356 0.517E-02 3.4233009914 0.3319730825 39.9115 + 140 -231.8716625393 0.514E-02 3.4231675900 0.3320354024 44.0102 + 154 -231.8804808781 0.00 3.4562154799 0.3346666609 44.9897 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.311680 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.247707 s ] [ CPU TIME: 27553.978023 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 16.311680 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.248061 s ] [ CPU TIME: 27553.999830 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1398577746627596 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.89924407 +# PT2 -0.98123681 0.00000000 +# rPT2 -0.73519242 0.00000000 +# +# E+PT2 -231.88048088 0.00000000 +# E+rPT2 -231.63443649 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.161078183992439E-002 + E = -230.899244069612 + Variance = 3.45621547993298 + PT norm = 0.578503812340259 + PT2 = -0.981236808463742 + rPT2 = -0.735192417114692 + E+PT2 = -231.880480878076 +/- 0.000000000000000E+000 + E+rPT2 = -231.634436486727 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.576072367140 + Vee = 279.853956734651 + Vecp = 0.000000000000000E+000 + T = 230.943052588337 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7513 -231.99669840 + -0.7649 -231.95505034 + -0.7750 -231.99558262 + -0.7803 -232.08227241 + -0.7886 -232.14365164 + -0.7873 -232.35600586 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 16.323555 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.470224 s ] [ CPU TIME: 27568.651614 s ] <<<<< .. + +* Energy of state 1 -230.9332312971582 +* S^2 of state 1 0.3688548281812232E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 112 +* Number of unique alpha determinants 112 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.323753 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.545075 s ] [ CPU TIME: 27573.422896 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 16.323753 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.545458 s ] [ CPU TIME: 27573.449840 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9332312971582 + +.. >>>>> [ RES MEM : 16.323753 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.550084 s ] [ CPU TIME: 27573.767568 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 16.323753 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.550463 s ] [ CPU TIME: 27573.793938 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4503890275955200E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7438334142 0.127 3.3871051249 0.2395781827 32.9816 + 71 -231.8360166870 0.107E-01 3.3312692122 0.2924059333 34.3403 + 75 -231.8369687969 0.101E-01 3.3291125940 0.2931454661 36.2636 + 114 -231.8427503592 0.667E-02 3.3160168135 0.2976361814 37.7487 + 136 -231.8437723624 0.564E-02 3.3166508981 0.2981519017 39.3927 + 137 -231.8438460586 0.560E-02 3.3164624435 0.2982111737 40.9916 + 139 -231.8439902700 0.552E-02 3.3160936691 0.2983271593 50.0206 + 141 -231.8441303902 0.544E-02 3.3157353564 0.2984398545 52.3716 + 162 -231.8452908235 0.493E-02 3.3182255611 0.2988613132 53.9815 + 190 -231.8495029536 0.479E-02 3.3255108190 0.3008259437 55.5944 + 194 -231.8486177323 0.478E-02 3.3272741356 0.3001601211 56.6678 + 208 -231.8494080891 0.448E-02 3.3403154389 0.2995295997 57.6867 + 209 -231.8494294320 0.446E-02 3.3400786790 0.2995618608 58.8828 + 211 -231.8494715108 0.442E-02 3.3396118918 0.2996254657 67.6210 + 226 -231.8481715476 0.442E-02 3.3358459286 0.2991862346 69.9246 + 244 -231.8502025591 0.440E-02 3.3378568131 0.3002898283 71.4658 + 260 -231.8514886419 0.419E-02 3.3464778194 0.3003174792 72.7370 + 273 -231.8522492442 0.426E-02 3.3517856613 0.3004680943 73.7663 + 280 -231.8525303073 0.416E-02 3.3545054642 0.3003893541 75.2395 + 282 -231.8525397998 0.413E-02 3.3540538837 0.3004310763 79.8602 + 291 -231.8532221172 0.406E-02 3.3569132243 0.3005718059 81.1468 + 308 -231.8523109810 0.416E-02 3.3587106854 0.2999192627 82.4177 + 312 -231.8574281014 0.00 3.3687691623 0.3020350852 82.8559 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.323875 GB ] [ VIRT MEM : 22.573128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.431829 s ] [ CPU TIME: 33070.213794 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 16.323875 GB ] [ VIRT MEM : 22.573128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.432226 s ] [ CPU TIME: 33070.240248 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1778311553479912 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.93323130 +# PT2 -0.92419680 0.00000000 +# rPT2 -0.70980945 0.00000000 +# +# E+PT2 -231.85742810 0.00000000 +# E+rPT2 -231.64304074 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 3.688548281812232E-002 + E = -230.933231297158 + Variance = 3.36876916231187 + PT norm = 0.549577187691566 + PT2 = -0.924196804233232 + rPT2 = -0.709809447315536 + E+PT2 = -231.857428101391 +/- 0.000000000000000E+000 + E+rPT2 = -231.643040744474 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.584216877463 + Vee = 279.800803776377 + Vecp = 0.000000000000000E+000 + T = 230.970362829388 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7352 -231.88365024 + -0.7513 -231.92264480 + -0.7649 -231.92511941 + -0.7750 -231.95165021 + -0.7803 -232.00436612 + -0.7886 -232.04952700 + -0.7873 -232.18305270 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.690145 s ] [ CPU TIME: 33088.124881 s ] <<<<< .. + +* Energy of state 1 -230.9795271453211 +* S^2 of state 1 0.4491772986199787E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 199 +* Number of unique alpha determinants 199 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.790112 s ] [ CPU TIME: 33094.424872 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.790501 s ] [ CPU TIME: 33094.453069 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9795271453211 + +.. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.795577 s ] [ CPU TIME: 33094.811816 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.795982 s ] [ CPU TIME: 33094.840398 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5265312194824219E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.6704718006 0.173 3.0125301667 0.1973749379 47.6418 + 138 -231.8164962809 0.566E-02 3.1812622669 0.2607708333 53.6644 + 142 -231.8166092425 0.550E-02 3.1796743683 0.2609469753 55.3319 + 153 -231.8164030386 0.512E-02 3.1798164079 0.2607716883 57.6116 + 199 -231.8234908995 0.550E-02 3.2045058883 0.2629092337 58.7276 + 200 -231.8234759771 0.547E-02 3.2041078181 0.2629298069 61.1647 + 207 -231.8228762734 0.531E-02 3.2029561147 0.2626232735 65.3376 + 208 -231.8231622249 0.529E-02 3.2103739467 0.2622537567 69.9756 + 210 -231.8231369315 0.524E-02 3.2095598316 0.2622991864 73.1638 + 234 -231.8225447161 0.513E-02 3.2063641238 0.2621585616 75.7496 + 262 -231.8232519441 0.465E-02 3.2103005763 0.2621919233 77.9834 + 273 -231.8239368962 0.482E-02 3.2139374899 0.2623487806 80.9056 + 277 -231.8243663284 0.477E-02 3.2169505170 0.2623352135 84.1879 + 278 -231.8243524439 0.476E-02 3.2166193707 0.2623520792 87.5838 + 285 -231.8242579801 0.464E-02 3.2143664145 0.2624668250 90.2506 + 303 -231.8248873174 0.474E-02 3.2263427243 0.2619336638 91.3236 + 327 -231.8262493939 0.454E-02 3.2253909131 0.2628172732 93.4889 + 331 -231.8273415377 0.463E-02 3.2301331850 0.2630556186 94.7561 + 342 -231.8268826460 0.449E-02 3.2288337017 0.2628817806 96.0506 + 346 -231.8275808454 0.450E-02 3.2306662949 0.2631530881 99.1156 + 348 -231.8275401878 0.448E-02 3.2300583959 0.2631753340 102.1466 + 349 -231.8275200337 0.446E-02 3.2297570592 0.2631863613 105.0476 + 358 -231.8270521241 0.436E-02 3.2298135357 0.2629354091 106.3587 + 366 -231.8261351642 0.434E-02 3.2280034504 0.2625733302 107.9376 + 387 -231.8257443323 0.417E-02 3.2279367962 0.2623793082 109.2176 + 396 -231.8262030035 0.411E-02 3.2305164631 0.2624370207 110.8997 + 407 -231.8268575156 0.408E-02 3.2322235434 0.2626609799 112.1868 + 414 -231.8271801556 0.413E-02 3.2377819100 0.2624557488 114.5376 + 416 -231.8271480703 0.411E-02 3.2372391694 0.2624777110 116.0257 + 418 -231.8271162921 0.409E-02 3.2367016225 0.2624994629 120.7386 + 423 -231.8270381612 0.404E-02 3.2353799941 0.2625529430 122.7398 + 432 -231.8277240744 0.404E-02 3.2375417040 0.2627637659 124.7317 + 446 -231.8274975112 0.392E-02 3.2340056105 0.2628974913 126.0922 + 460 -231.8268436650 0.382E-02 3.2307811686 0.2627505447 127.2340 + 471 -231.8271090584 0.376E-02 3.2309136317 0.2628782434 128.3046 + 476 -231.8276522620 0.376E-02 3.2322263498 0.2630878993 129.3547 + 481 -231.8281841724 0.377E-02 3.2335117764 0.2632931965 130.3616 + 486 -231.8284648770 0.375E-02 3.2353178534 0.2633018778 133.7147 + 492 -231.8283678226 0.370E-02 3.2339711951 0.2633472680 137.8886 + 498 -231.8288182776 0.370E-02 3.2346540414 0.2635572703 139.0929 + 501 -231.8287685060 0.367E-02 3.2339967829 0.2635780284 140.5326 + 515 -231.8291828225 0.363E-02 3.2346359438 0.2637507184 141.6254 + 523 -231.8292436674 0.362E-02 3.2356273449 0.2637133772 142.8266 + 528 -231.8291004875 0.359E-02 3.2363669630 0.2635725106 143.9906 + 544 -231.8282322509 0.353E-02 3.2346532107 0.2632146660 146.3076 + 553 -231.8291167492 0.354E-02 3.2368538529 0.2635594309 147.4946 + 556 -231.8290702906 0.352E-02 3.2362497414 0.2635781239 149.1137 + 557 -231.8290549156 0.352E-02 3.2360498171 0.2635843102 151.0345 + 563 -231.8294460417 0.351E-02 3.2366316745 0.2637675409 154.1084 + 568 -231.8293673478 0.348E-02 3.2356480494 0.2637962058 155.4915 + 573 -231.8292758767 0.345E-02 3.2369543760 0.2636548651 157.2082 + 589 -231.8297902666 0.341E-02 3.2395362224 0.2637318977 158.3291 + 592 -231.8297432200 0.340E-02 3.2389552544 0.2637485800 159.3301 + 618 -231.8311565753 0.337E-02 3.2410708211 0.2644177075 160.4399 + 622 -231.8310880855 0.335E-02 3.2403236896 0.2644344674 161.5048 + 625 -231.8319939032 0.00 3.2432835916 0.2648096216 161.5049 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.337391 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 741.328086 s ] [ CPU TIME: 44391.714152 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 16.337391 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 741.328473 s ] [ CPU TIME: 44391.738819 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2286809004507566 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.97952715 +# PT2 -0.85246676 0.00000000 +# rPT2 -0.67398820 0.00000000 +# +# E+PT2 -231.83199390 0.00000000 +# E+rPT2 -231.65351534 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 4.491772986199787E-002 + E = -230.979527145321 + Variance = 3.24328359157980 + PT norm = 0.514596561980685 + PT2 = -0.852466757918423 + rPT2 = -0.673988198191016 + E+PT2 = -231.831993903240 +/- 0.000000000000000E+000 + E+rPT2 = -231.653515343512 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.586009000101 + Vee = 279.724996124636 + Vecp = 0.000000000000000E+000 + T = 231.001666755605 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7098 -231.85059826 + -0.7352 -231.86294561 + -0.7513 -231.88491909 + -0.7649 -231.89335337 + -0.7750 -231.91187758 + -0.7803 -231.94493135 + -0.7886 -231.97628257 + =========== =================== + +* Number of unique alpha determinants 325 +* Number of unique beta determinants 325 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.062866 s ] [ CPU TIME: 44411.069763 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.063869 s ] [ CPU TIME: 44411.140199 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.065082 s ] [ CPU TIME: 44411.224611 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.065899 s ] [ CPU TIME: 44411.281379 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.066265 s ] [ CPU TIME: 44411.307188 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3306858241558075E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -230.9795993766 0.044793 0.260E-01 + 2 -231.0361857466 0.052902 0.240E-02 + 3 -231.0371330595 0.050569 0.110E-03 + 4 -231.0372422329 0.051087 0.312E-05 + 5 -231.0372473165 0.050980 0.129E-06 + 6 -231.0372475344 0.050974 0.312E-08 + 7 -231.0372475397 0.050980 0.622E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.339390 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.335931 s ] [ CPU TIME: 44430.130946 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.339390 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.336325 s ] [ CPU TIME: 44430.158946 s ] <<<<< .. + +* Energy of state 1 -231.0372475397114 +* S^2 of state 1 0.5097983166976528E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.339588 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.482796 s ] [ CPU TIME: 44438.954582 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 16.339588 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.483193 s ] [ CPU TIME: 44438.983059 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.0372475397114 + +.. >>>>> [ RES MEM : 16.339588 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.493496 s ] [ CPU TIME: 44439.710725 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 16.339588 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.493886 s ] [ CPU TIME: 44439.738400 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6788370609283448E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.8068701775 0.274E-03 3.0891386360 0.2245134349 79.3286 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.338276 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 835.241920 s ] [ CPU TIME: 50837.311091 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 16.338276 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 835.242310 s ] [ CPU TIME: 50837.335595 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2906634913641359 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.03724754 +# PT2 -0.76962264 0.00027405 +# rPT2 -0.62851302 0.00022380 +# +# E+PT2 -231.80687018 0.00027405 +# E+rPT2 -231.66576056 0.00022380 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 5.097983166976528E-002 + E = -231.037247539711 + Variance = 3.08913863601175 + PT norm = 0.473828486768442 + PT2 = -0.769622637823597 + rPT2 = -0.628513020686659 + E+PT2 = -231.806870177535 +/- 2.740481155868799E-004 + E+rPT2 = -231.665760560398 +/- 2.238016405391600E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.602160234677 + Vee = 279.646764162554 + Vecp = 0.000000000000000E+000 + T = 231.038329557873 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6740 -231.83500186 + -0.7098 -231.84126345 + -0.7352 -231.84957965 + -0.7513 -231.86321160 + -0.7649 -231.87082695 + -0.7750 -231.88371696 + -0.7803 -231.90517562 + =========== =================== + +* Number of unique alpha determinants 561 +* Number of unique beta determinants 561 + +.. >>>>> [ RES MEM : 16.338615 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 835.339854 s ] [ CPU TIME: 50843.637612 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6081379950046539E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.0373989041 0.051067 0.292E-01 + 2 -231.1032989923 0.055006 0.230E-02 + 3 -231.1043594767 0.052955 0.104E-03 + 4 -231.1044776902 0.053715 0.277E-05 + 5 -231.1044826141 0.053666 0.978E-07 + 6 -231.1044827840 0.053672 0.196E-08 + 7 -231.1044827879 0.053675 0.351E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.339031 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 835.400117 s ] [ CPU TIME: 50847.824827 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.339031 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 835.400517 s ] [ CPU TIME: 50847.853800 s ] <<<<< .. + +* Energy of state 1 -231.1044827878589 +* S^2 of state 1 0.5367515607973868E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.339043 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 835.598204 s ] [ CPU TIME: 50858.735563 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 16.339043 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 835.598597 s ] [ CPU TIME: 50858.763878 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.1044827878589 + +.. >>>>> [ RES MEM : 16.339043 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 835.605439 s ] [ CPU TIME: 50859.247353 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 16.339043 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 835.605849 s ] [ CPU TIME: 50859.276085 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9834117889404297E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7848144923 0.787E-03 2.9109792370 0.1835202622 138.0829 + 5 -231.7845935922 0.418E-03 2.9107611143 0.1834442292 149.0735 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.385368 GB ] [ VIRT MEM : 22.622284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 990.582151 s ] [ CPU TIME: 61313.669715 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 16.385368 GB ] [ VIRT MEM : 22.622284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 990.582494 s ] [ CPU TIME: 61313.691039 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3610801321086519 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.10448279 +# PT2 -0.68011080 0.00041845 +# rPT2 -0.57468767 0.00035359 +# +# E+PT2 -231.78459359 0.00041845 +# E+rPT2 -231.67917046 0.00035359 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 5.367515607973868E-002 + E = -231.104482787859 + Variance = 2.91076111429892 + PT norm = 0.428303898154449 + PT2 = -0.680110804309548 + rPT2 = -0.574687668031530 + E+PT2 = -231.784593592168 +/- 4.184545046951455E-004 + E+rPT2 = -231.679170455890 +/- 3.535903884436585E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.608244565537 + Vee = 279.548181683835 + Vecp = 0.000000000000000E+000 + T = 231.075761119304 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6285 -231.82234651 + -0.6740 -231.82763629 + -0.7098 -231.83289300 + -0.7352 -231.83909955 + -0.7513 -231.84834451 + -0.7649 -231.85446920 + -0.7750 -231.86367064 + =========== =================== + +* Number of unique alpha determinants 985 +* Number of unique beta determinants 985 + +.. >>>>> [ RES MEM : 16.386196 GB ] [ VIRT MEM : 22.622284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 990.687579 s ] [ CPU TIME: 61320.321900 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1141137629747391E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.1046015224 0.053678 0.289E-01 + 2 -231.1781638662 0.049153 0.228E-02 + 3 -231.1793620546 0.046933 0.876E-04 + 4 -231.1794855971 0.047414 0.182E-05 + 5 -231.1794894047 0.047371 0.572E-07 + 6 -231.1794895237 0.047365 0.161E-08 + 7 -231.1794895273 0.047367 0.389E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.392860 GB ] [ VIRT MEM : 22.625740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 990.786944 s ] [ CPU TIME: 61327.225185 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.392860 GB ] [ VIRT MEM : 22.625740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 990.787358 s ] [ CPU TIME: 61327.254609 s ] <<<<< .. + +* Energy of state 1 -231.1794895273124 +* S^2 of state 1 0.4736684193654410E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.392319 GB ] [ VIRT MEM : 22.624584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 991.048272 s ] [ CPU TIME: 61339.225464 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 16.392319 GB ] [ VIRT MEM : 22.624584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 991.048674 s ] [ CPU TIME: 61339.253935 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.1794895273124 + +.. >>>>> [ RES MEM : 16.393600 GB ] [ VIRT MEM : 22.624584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 991.055984 s ] [ CPU TIME: 61339.763698 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 16.393600 GB ] [ VIRT MEM : 22.624584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 991.056381 s ] [ CPU TIME: 61339.791687 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1592551410198212 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7691759133 0.697E-03 2.7081394145 0.1461995587 262.2606 + 9 -231.7695272751 0.539E-03 2.7110561971 0.1462295062 274.6891 + 10 -231.7693837481 0.519E-03 2.7106270295 0.1461876799 282.9932 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.541019 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1278.924891 s ] [ CPU TIME: 81986.667239 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 16.541019 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1278.925292 s ] [ CPU TIME: 81986.696475 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4371907947403064 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.17948953 +# PT2 -0.58989422 0.00051935 +# rPT2 -0.51465762 0.00045311 +# +# E+PT2 -231.76938375 0.00051935 +# E+rPT2 -231.69414714 0.00045311 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.736684193654410E-002 + E = -231.179489527312 + Variance = 2.71062702945026 + PT norm = 0.382344975050203 + PT2 = -0.589894220777833 + rPT2 = -0.514657617682256 + E+PT2 = -231.769383748090 +/- 5.193505900047283E-004 + E+rPT2 = -231.694147144995 +/- 4.531113002620414E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.591836821852 + Vee = 279.426213263388 + Vecp = 0.000000000000000E+000 + T = 231.106315056612 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5747 -231.82254729 + -0.6285 -231.82246079 + -0.6740 -231.82512900 + -0.7098 -231.82864567 + -0.7352 -231.83302216 + -0.7513 -231.83941933 + -0.7649 -231.84408391 + =========== =================== + +* Number of unique alpha determinants 1822 +* Number of unique beta determinants 1821 + +.. >>>>> [ RES MEM : 16.542313 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1281.094064 s ] [ CPU TIME: 82020.550117 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2202117070555687E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.1794942440 0.047370 0.269E-01 + 2 -231.2566853337 0.041321 0.168E-02 + 3 -231.2577452900 0.039443 0.805E-04 + 4 -231.2578658314 0.039576 0.134E-05 + 5 -231.2578689995 0.039511 0.452E-07 + 6 -231.2578690984 0.039505 0.164E-08 + 7 -231.2578691021 0.039506 0.463E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.554195 GB ] [ VIRT MEM : 22.770760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1281.289058 s ] [ CPU TIME: 82034.477317 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.551777 GB ] [ VIRT MEM : 22.766171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1281.289785 s ] [ CPU TIME: 82034.530417 s ] <<<<< .. + +* Energy of state 1 -231.2578691021299 +* S^2 of state 1 0.3950608043513491E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.547882 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1282.235730 s ] [ CPU TIME: 82068.586720 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 16.547882 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1282.236153 s ] [ CPU TIME: 82068.617363 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -231.2578691021299 + +.. >>>>> [ RES MEM : 16.548798 GB ] [ VIRT MEM : 22.760818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1282.247747 s ] [ CPU TIME: 82069.449464 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 16.548798 GB ] [ VIRT MEM : 22.760818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1282.248164 s ] [ CPU TIME: 82069.479628 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10678 +* Number of fragmented tasks 438 +* Number of threads for PT2 72 +* Memory (Gb) 0.2811194241046905 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7604340714 0.155E-02 2.4861640271 0.1140419221 268.4177 + 8 -231.7610320519 0.578E-03 2.4890357311 0.1141677273 292.1847 + 9 -231.7609844733 0.510E-03 2.4888734659 0.1141571402 318.5408 + 10 -231.7610659091 0.477E-03 2.4889576695 0.1141870876 325.1538 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.752689 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1617.145455 s ] [ CPU TIME: 106096.388224 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 16.752689 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1617.145882 s ] [ CPU TIME: 106096.418353 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5142716239576592 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.25786910 +# PT2 -0.50319681 0.00047673 +# rPT2 -0.45162685 0.00042787 +# +# E+PT2 -231.76106591 0.00047673 +# E+rPT2 -231.70949595 0.00042787 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.950608043513491E-002 + E = -231.257869102130 + Variance = 2.48895766947522 + PT norm = 0.337915799573364 + PT2 = -0.503196806977355 + rPT2 = -0.451626852058274 + E+PT2 = -231.761065909107 +/- 4.767310625553000E-004 + E+rPT2 = -231.709495954188 +/- 4.278734405203325E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.652930583769 + Vee = 279.353672676305 + Vecp = 0.000000000000000E+000 + T = 231.161569830795 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5147 -231.81947295 + -0.5747 -231.82083773 + -0.6285 -231.82134666 + -0.6740 -231.82316292 + -0.7098 -231.82568041 + -0.7352 -231.82887150 + -0.7513 -231.83347035 + =========== =================== + +* Number of unique alpha determinants 3193 +* Number of unique beta determinants 3193 + +.. >>>>> [ RES MEM : 16.755211 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1617.335505 s ] [ CPU TIME: 106109.818747 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4185802489519119E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.2578750834 0.039505 0.240E-01 + 2 -231.3360145402 0.031573 0.150E-02 + 3 -231.3371160212 0.030230 0.870E-04 + 4 -231.3372563274 0.030274 0.220E-05 + 5 -231.3372611038 0.030240 0.129E-06 + 6 -231.3372613490 0.030233 0.617E-08 + 7 -231.3372613618 0.030234 0.204E-09 + 8 -231.3372613622 0.030235 0.589E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.776466 GB ] [ VIRT MEM : 22.961033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1618.052101 s ] [ CPU TIME: 106161.282235 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.768322 GB ] [ VIRT MEM : 22.947163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1618.053752 s ] [ CPU TIME: 106161.401286 s ] <<<<< .. + +* Energy of state 1 -231.3372613622193 +* S^2 of state 1 0.3023475705401706E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.762016 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1618.706677 s ] [ CPU TIME: 106189.001596 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 16.762016 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1618.707133 s ] [ CPU TIME: 106189.034367 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -231.3372613622193 + +.. >>>>> [ RES MEM : 16.765247 GB ] [ VIRT MEM : 22.940945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1618.720907 s ] [ CPU TIME: 106190.023195 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 16.765247 GB ] [ VIRT MEM : 22.940945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1618.721343 s ] [ CPU TIME: 106190.054958 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21634 +* Number of fragmented tasks 577 +* Number of threads for PT2 72 +* Memory (Gb) 0.5248112142086029 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7611450187 0.232E-02 2.2643856853 0.0877926159 359.3235 + 8 -231.7578891425 0.144E-02 2.2463990794 0.0871814101 366.0381 + 9 -231.7576468475 0.129E-02 2.2469936781 0.0870624702 400.1208 + 10 -231.7574381167 0.118E-02 2.2469404193 0.0869850969 410.9150 + 12 -231.7573987047 0.966E-03 2.2463423884 0.0869941174 454.9500 + 13 -231.7573697909 0.888E-03 2.2458904266 0.0869998870 489.8711 + 14 -231.7575068611 0.832E-03 2.2457943006 0.0870566400 499.3420 + 15 -231.7571825630 0.830E-03 2.2441039698 0.0869849980 535.8218 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.994499 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2162.690221 s ] [ CPU TIME: 145219.814586 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 16.994499 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2162.690661 s ] [ CPU TIME: 145219.846438 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5907851382035316 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.33726136 +# PT2 -0.41976959 0.00079082 +# rPT2 -0.38619995 0.00072758 +# +# E+PT2 -231.75703095 0.00079082 +# E+rPT2 -231.72346132 0.00072758 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.023475705401706E-002 + E = -231.337261362219 + Variance = 2.24414789132102 + PT norm = 0.294826968430216 + PT2 = -0.419769590898373 + rPT2 = -0.386199954884568 + E+PT2 = -231.757030953118 +/- 7.908216114018435E-004 + E+rPT2 = -231.723461317104 +/- 7.275783602892640E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.687193190371 + Vee = 279.266253069043 + Vecp = 0.000000000000000E+000 + T = 231.203859784569 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4516 -231.80589565 + -0.5147 -231.81187214 + -0.5747 -231.81511882 + -0.6285 -231.81686675 + -0.6740 -231.81887304 + -0.7098 -231.82115122 + -0.7352 -231.82379727 + =========== =================== + +* Number of unique alpha determinants 5624 +* Number of unique beta determinants 5624 + +.. >>>>> [ RES MEM : 17.000134 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2163.085257 s ] [ CPU TIME: 145248.058426 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8011249080300331E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.3372700823 0.030236 0.192E-01 + 2 -231.4089446526 0.020832 0.940E-03 + 3 -231.4098847375 0.020045 0.969E-04 + 4 -231.4100247020 0.020107 0.210E-05 + 5 -231.4100300984 0.020093 0.130E-06 + 6 -231.4100303750 0.020092 0.745E-08 + 7 -231.4100303931 0.020093 0.332E-09 + 8 -231.4100303941 0.020094 0.158E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.035343 GB ] [ VIRT MEM : 23.153706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2165.553486 s ] [ CPU TIME: 145425.330614 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.019024 GB ] [ VIRT MEM : 23.125866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2165.556267 s ] [ CPU TIME: 145425.530717 s ] <<<<< .. + +* Energy of state 1 -231.4100303940546 +* S^2 of state 1 0.2009356941136329E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.004562 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2166.674097 s ] [ CPU TIME: 145472.873690 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 17.004562 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2166.674585 s ] [ CPU TIME: 145472.909115 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -231.4100303940546 + +.. >>>>> [ RES MEM : 17.016048 GB ] [ VIRT MEM : 23.119537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2166.699100 s ] [ CPU TIME: 145474.669029 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 17.016048 GB ] [ VIRT MEM : 23.119537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2166.699580 s ] [ CPU TIME: 145474.703981 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 53178 +* Number of fragmented tasks 10082 +* Number of threads for PT2 72 +* Memory (Gb) 1.012194794416428 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7581802638 0.449E-03 2.0036923585 0.0662865727 427.5864 + 8 -231.7566519164 0.837E-03 1.9914275684 0.0660962382 482.2442 + 9 -231.7562033308 0.868E-03 1.9881012182 0.0660329818 487.6976 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.758049 GB ] [ VIRT MEM : 23.771221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2654.601220 s ] [ CPU TIME: 180483.908062 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 17.758049 GB ] [ VIRT MEM : 23.771221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2654.601705 s ] [ CPU TIME: 180483.942998 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6599890125881949 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.41003039 +# PT2 -0.34617294 0.00086830 +# rPT2 -0.32473004 0.00081451 +# +# E+PT2 -231.75620333 0.00086830 +# E+rPT2 -231.73476044 0.00081451 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.009356941136329E-002 + E = -231.410030394055 + Variance = 1.98810121821619 + PT norm = 0.256968834238289 + PT2 = -0.346172936757957 + rPT2 = -0.324730043702076 + E+PT2 = -231.756203330813 +/- 8.682993832268651E-004 + E+rPT2 = -231.734760437757 +/- 8.145145582506736E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.703356527518 + Vee = 279.173963346040 + Vecp = 0.000000000000000E+000 + T = 231.239543812884 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3862 -231.79445084 + -0.4516 -231.79978515 + -0.5147 -231.80514126 + -0.5747 -231.80887242 + -0.6285 -231.81127822 + -0.6740 -231.81351861 + -0.7098 -231.81575602 + =========== =================== + +* Number of unique alpha determinants 10454 +* Number of unique beta determinants 10454 + +.. >>>>> [ RES MEM : 17.776836 GB ] [ VIRT MEM : 23.771221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2656.239153 s ] [ CPU TIME: 180584.489868 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1564753912389278 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4100315766 0.020091 0.140E-01 + 2 -231.4703376612 0.012751 0.617E-03 + 3 -231.4711555488 0.012372 0.914E-04 + 4 -231.4712750377 0.012450 0.216E-05 + 5 -231.4712807109 0.012448 0.153E-06 + 6 -231.4712810542 0.012446 0.961E-08 + 7 -231.4712810811 0.012447 0.636E-09 + 8 -231.4712810832 0.012447 0.496E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.839176 GB ] [ VIRT MEM : 23.876137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2665.377385 s ] [ CPU TIME: 181228.363055 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.806232 GB ] [ VIRT MEM : 23.820465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2665.382077 s ] [ CPU TIME: 181228.700554 s ] <<<<< .. + +* Energy of state 1 -231.4712810832227 +* S^2 of state 1 0.1244672244304841E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.768501 GB ] [ VIRT MEM : 23.778328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2668.376894 s ] [ CPU TIME: 181295.470130 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 17.768501 GB ] [ VIRT MEM : 23.778328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2668.377470 s ] [ CPU TIME: 181295.512511 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -231.4712810832227 + +.. >>>>> [ RES MEM : 17.792660 GB ] [ VIRT MEM : 23.801273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2668.422258 s ] [ CPU TIME: 181298.728182 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 17.792660 GB ] [ VIRT MEM : 23.801273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2668.422813 s ] [ CPU TIME: 181298.769092 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 115044 +* Number of fragmented tasks 14120 +* Number of threads for PT2 72 +* Memory (Gb) 1.986961954832077 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7557545255 0.948E-03 1.7324516534 0.0509319736 503.3773 + 6 -231.7571939994 0.979E-03 1.7424906037 0.0511267650 504.6769 + 7 -231.7575795355 0.913E-03 1.7450518211 0.0511821320 616.6820 + 8 -231.7573375973 0.820E-03 1.7454251592 0.0510686680 633.1049 + 9 -231.7573728687 0.721E-03 1.7467369068 0.0510458020 718.7050 + 11 -231.7574217315 0.584E-03 1.7489849752 0.0510069469 724.4096 + 12 -231.7576914724 0.610E-03 1.7511422761 0.0510430883 856.1080 + 14 -231.7571123384 0.655E-03 1.7461134117 0.0509853859 887.1699 + 15 -231.7572589005 0.627E-03 1.7463567121 0.0510364386 998.2271 + 18 -231.7569683124 0.557E-03 1.7439804073 0.0509965027 1041.9480 + 19 -231.7569440473 0.527E-03 1.7436369033 0.0509937160 1055.7216 + 20 -231.7569418880 0.500E-03 1.7432434893 0.0509999017 1106.9977 + 21 -231.7569183211 0.476E-03 1.7436053060 0.0509836140 1125.5014 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.483257 GB ] [ VIRT MEM : 24.250854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3794.383075 s ] [ CPU TIME: 262088.519511 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 18.483257 GB ] [ VIRT MEM : 24.250854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3794.383676 s ] [ CPU TIME: 262088.561978 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7178820528787047 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.47128108 +# PT2 -0.28563724 0.00047578 +# rPT2 -0.27178087 0.00045270 +# +# E+PT2 -231.75691832 0.00047578 +# E+rPT2 -231.74306195 0.00045270 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.244672244304841E-002 + E = -231.471281083223 + Variance = 1.74360530596230 + PT norm = 0.225795513784382 + PT2 = -0.285637237848586 + rPT2 = -0.271780867019601 + E+PT2 = -231.756918321071 +/- 4.757794447636406E-004 + E+rPT2 = -231.743061950242 +/- 4.526992033038489E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.722167567287 + Vee = 279.091576175608 + Vecp = 0.000000000000000E+000 + T = 231.279491333917 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3247 -231.78567248 + -0.3862 -231.78998496 + -0.4516 -231.79472068 + -0.5147 -231.79951052 + -0.5747 -231.80323033 + -0.6285 -231.80587275 + -0.6740 -231.80820699 + =========== =================== + +* Number of unique beta determinants 19589 +* Number of unique alpha determinants 19603 + +.. >>>>> [ RES MEM : 18.421940 GB ] [ VIRT MEM : 24.180805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3799.134825 s ] [ CPU TIME: 262423.763684 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3068692535161972 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4712819386 0.012446 0.928E-02 + 2 -231.5170206855 0.007742 0.380E-03 + 3 -231.5177381679 0.007562 0.780E-04 + 4 -231.5178275639 0.007619 0.309E-05 + 5 -231.5178350905 0.007633 0.339E-06 + 6 -231.5178357439 0.007633 0.172E-07 + 7 -231.5178357950 0.007634 0.992E-09 + 8 -231.5178357983 0.007634 0.726E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.558693 GB ] [ VIRT MEM : 24.384781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3835.788794 s ] [ CPU TIME: 265001.864304 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.492889 GB ] [ VIRT MEM : 24.273933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3835.798095 s ] [ CPU TIME: 265002.533339 s ] <<<<< .. + +* Energy of state 1 -231.5178357982579 +* S^2 of state 1 0.7634164895793445E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.422581 GB ] [ VIRT MEM : 24.200199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3839.092885 s ] [ CPU TIME: 265081.297876 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 18.422581 GB ] [ VIRT MEM : 24.200199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3839.093695 s ] [ CPU TIME: 265081.357547 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -231.5178357982579 + +.. >>>>> [ RES MEM : 18.440704 GB ] [ VIRT MEM : 24.218430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3839.201728 s ] [ CPU TIME: 265089.115289 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 18.440704 GB ] [ VIRT MEM : 24.218430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3839.202556 s ] [ CPU TIME: 265089.175068 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 229603 +* Number of fragmented tasks 18021 +* Number of threads for PT2 72 +* Memory (Gb) 3.936496275663376 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7576681676 0.154E-02 1.5363490587 0.0407493433 558.3923 + 4 -231.7575049536 0.105E-02 1.5270249100 0.0409683760 608.4656 + 5 -231.7569015663 0.107E-02 1.5201050720 0.0409748739 715.2056 + 6 -231.7574090143 0.114E-02 1.5226909188 0.0410918834 751.5337 + 7 -231.7577782000 0.103E-02 1.5263602548 0.0411110447 1154.9326 + 11 -231.7585725276 0.754E-03 1.5363023552 0.0411160488 1161.6236 + 12 -231.7584613893 0.696E-03 1.5347478586 0.0411191615 1165.0497 + 13 -231.7580095648 0.788E-03 1.5320829834 0.0410324765 1341.5126 + 14 -231.7579529373 0.731E-03 1.5313145459 0.0410397756 1352.0006 + 15 -231.7580995691 0.696E-03 1.5321053054 0.0410752339 1356.6037 + 17 -231.7581672157 0.585E-03 1.5327495712 0.0410917348 1414.6056 + 18 -231.7582272415 0.555E-03 1.5330957275 0.0410988058 1545.6337 + 19 -231.7581995045 0.525E-03 1.5328260304 0.0410939753 1573.8106 + 20 -231.7581107894 0.506E-03 1.5316933220 0.0410963189 1836.5536 + 25 -231.7578589847 0.448E-03 1.5297778454 0.0410457135 1877.6168 + 27 -231.7578757119 0.440E-03 1.5295294691 0.0410491970 2038.1722 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.219597 GB ] [ VIRT MEM : 25.555630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5878.279096 s ] [ CPU TIME: 411380.634135 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 20.219597 GB ] [ VIRT MEM : 25.555630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5878.279876 s ] [ CPU TIME: 411380.689409 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7619767468542015 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.51783580 +# PT2 -0.24003991 0.00043951 +# rPT2 -0.23057500 0.00042218 +# +# E+PT2 -231.75787571 0.00043951 +# E+rPT2 -231.74841079 0.00042218 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 7.634164895793445E-003 + E = -231.517835798258 + Variance = 1.52952946907500 + PT norm = 0.202606014238221 + PT2 = -0.240039913638484 + rPT2 = -0.230574995234559 + E+PT2 = -231.757875711896 +/- 4.395144661749683E-004 + E+rPT2 = -231.748410793492 +/- 4.221841459934838E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.757634734464 + Vee = 279.037265023263 + Vecp = 0.000000000000000E+000 + T = 231.322714938404 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2718 -231.77834122 + -0.3247 -231.78219872 + -0.3862 -231.78624602 + -0.4516 -231.79056966 + -0.5147 -231.79491792 + -0.5747 -231.79847943 + -0.6285 -231.80115220 + =========== =================== + +* Number of unique beta determinants 39018 +* Number of unique alpha determinants 39272 + +.. >>>>> [ RES MEM : 20.241360 GB ] [ VIRT MEM : 25.578651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5896.501310 s ] [ CPU TIME: 412679.518438 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6139135099947453 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.5178361661 0.007634 0.589E-02 + 2 -231.5496581737 0.004890 0.291E-03 + 3 -231.5503317121 0.004831 0.533E-04 + 4 -231.5504097763 0.004903 0.636E-05 + 5 -231.5504232610 0.004947 0.129E-05 + 6 -231.5504253854 0.004947 0.849E-07 + 7 -231.5504256348 0.004947 0.669E-08 + 8 -231.5504256546 0.004947 0.501E-09 + 9 -231.5504256561 0.004947 0.408E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 20.589783 GB ] [ VIRT MEM : 25.963345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6057.014373 s ] [ CPU TIME: 424080.298423 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 20.297024 GB ] [ VIRT MEM : 25.595657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6057.051004 s ] [ CPU TIME: 424082.929666 s ] <<<<< .. + +* Energy of state 1 -231.5504256561073 +* S^2 of state 1 0.4946600309866040E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.275028 GB ] [ VIRT MEM : 25.569275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6064.910365 s ] [ CPU TIME: 424212.168283 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 20.275028 GB ] [ VIRT MEM : 25.569275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6064.911549 s ] [ CPU TIME: 424212.253671 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -231.5504256561073 + +.. >>>>> [ RES MEM : 20.370121 GB ] [ VIRT MEM : 25.666954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6065.118893 s ] [ CPU TIME: 424227.143903 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 20.370121 GB ] [ VIRT MEM : 25.666954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6065.120046 s ] [ CPU TIME: 424227.227876 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 438928 +* Number of fragmented tasks 21183 +* Number of threads for PT2 72 +* Memory (Gb) 7.835564917325973 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7584430797 0.188E-02 1.3627361082 0.0346739560 1524.5327 + 6 -231.7584039787 0.113E-02 1.3554561512 0.0348273641 1553.6487 + 9 -231.7585524023 0.873E-03 1.3552002041 0.0348624955 1823.1298 + 12 -231.7583851164 0.752E-03 1.3537354730 0.0348449925 1848.6396 + 13 -231.7581431483 0.733E-03 1.3522523827 0.0348022404 1991.0319 + 14 -231.7581611821 0.678E-03 1.3521075798 0.0348195266 2177.2177 + 15 -231.7583762104 0.667E-03 1.3523403844 0.0348951198 2281.1087 + 18 -231.7583880707 0.575E-03 1.3531087870 0.0348735628 2397.0185 + 19 -231.7583921634 0.544E-03 1.3532749615 0.0348700046 2483.9447 + 20 -231.7583684654 0.516E-03 1.3533432152 0.0348548404 2644.7814 + 22 -231.7583280546 0.488E-03 1.3540668076 0.0348183165 2657.0798 + 23 -231.7583956449 0.480E-03 1.3542714294 0.0348315239 2692.9989 + 24 -231.7585232986 0.477E-03 1.3549286883 0.0348556192 2899.9757 + 25 -231.7584807140 0.460E-03 1.3545148301 0.0348549578 3057.3517 + 27 -231.7586122993 0.439E-03 1.3558183541 0.0348701577 3302.8688 + 29 -231.7583472594 0.454E-03 1.3538379015 0.0348297284 3493.9629 + 32 -231.7583893939 0.425E-03 1.3542922768 0.0348334251 3590.9168 + 33 -231.7584856759 0.423E-03 1.3551162218 0.0348449844 3679.2378 + 34 -231.7583279624 0.440E-03 1.3540043058 0.0348229998 3791.5938 + 35 -231.7583695890 0.429E-03 1.3543788106 0.0348350600 3792.9107 + 36 -231.7581821649 0.387E-03 1.3534443617 0.0347960268 3823.2058 + 37 -231.7581287322 0.380E-03 1.3526967308 0.0347998168 3910.3469 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.989025 GB ] [ VIRT MEM : 29.069038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10031.395291 s ] [ CPU TIME: 708819.794775 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 24.989025 GB ] [ VIRT MEM : 29.069038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10031.396454 s ] [ CPU TIME: 708819.877620 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7933678050684881 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.55042566 +# PT2 -0.20772042 0.00037041 +# rPT2 -0.20073430 0.00035795 +# +# E+PT2 -231.75814607 0.00037041 +# E+rPT2 -231.75115995 0.00035795 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.946600309866040E-003 + E = -231.550425656107 + Variance = 1.35285304122012 + PT norm = 0.186555167757483 + PT2 = -0.207720416675959 + rPT2 = -0.200734295007776 + E+PT2 = -231.758146072783 +/- 3.704073018149997E-004 + E+rPT2 = -231.751159951115 +/- 3.579496410868306E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.777464821526 + Vee = 278.990575513122 + Vecp = 0.000000000000000E+000 + T = 231.356644677757 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2306 -231.76965316 + -0.2718 -231.77448482 + -0.3247 -231.77869852 + -0.3862 -231.78276658 + -0.4516 -231.78690536 + -0.5147 -231.79098084 + -0.5747 -231.79439837 + =========== =================== + +* Number of unique beta determinants 78786 +* Number of unique alpha determinants 79309 + +.. >>>>> [ RES MEM : 24.874508 GB ] [ VIRT MEM : 28.956352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10099.417162 s ] [ CPU TIME: 713633.051047 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.231191895902157 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.5504257625 0.004947 0.367E-02 + 2 -231.5707417326 0.003992 0.225E-03 + 3 -231.5713182131 0.004034 0.291E-04 + 4 -231.5714048061 0.004187 0.603E-05 + 5 -231.5714207857 0.004240 0.619E-06 + 6 -231.5714226417 0.004239 0.600E-07 + 7 -231.5714228314 0.004233 0.701E-08 + 8 -231.5714228517 0.004228 0.747E-09 + 9 -231.5714228540 0.004228 0.764E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.412045 GB ] [ VIRT MEM : 29.642086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10704.179877 s ] [ CPU TIME: 756312.887923 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.826111 GB ] [ VIRT MEM : 28.908188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10704.254684 s ] [ CPU TIME: 756318.261697 s ] <<<<< .. + +* Energy of state 1 -231.5714228540188 +* S^2 of state 1 0.4227505890074226E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.712124 GB ] [ VIRT MEM : 28.788048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10716.354109 s ] [ CPU TIME: 756514.798459 s ] <<<<< .. + +* Number of generators 655359 + +.. >>>>> [ RES MEM : 24.712124 GB ] [ VIRT MEM : 28.788048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10716.356035 s ] [ CPU TIME: 756514.935214 s ] <<<<< .. + +* Number of selectors 655359 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -231.5714228540188 + +.. >>>>> [ RES MEM : 24.924679 GB ] [ VIRT MEM : 29.004368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10716.820500 s ] [ CPU TIME: 756548.158623 s ] <<<<< .. + +* Number of generators 655359 + +.. >>>>> [ RES MEM : 24.924679 GB ] [ VIRT MEM : 29.004368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10716.822416 s ] [ CPU TIME: 756548.296599 s ] <<<<< .. + +* Number of selectors 655359 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 877470 +* Number of fragmented tasks 23577 +* Number of threads for PT2 72 +* Memory (Gb) 15.63373894963413 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7608967773 0.302E-02 1.2558262586 0.0312357057 2034.9314 + 5 -231.7595946028 0.189E-02 1.2438826979 0.0311116086 2243.6165 + 6 -231.7601198300 0.166E-02 1.2464427574 0.0312090974 2460.9174 + 7 -231.7601670243 0.139E-02 1.2491240556 0.0311380027 2465.8233 + 8 -231.7603305380 0.125E-02 1.2504221111 0.0311644323 2692.7664 + 10 -231.7605235530 0.984E-03 1.2502930538 0.0312129790 2728.9887 + 11 -231.7603545904 0.903E-03 1.2493176088 0.0311779288 3138.5675 + 12 -231.7605904543 0.857E-03 1.2518535779 0.0312096379 3421.7884 + 14 -231.7606638056 0.731E-03 1.2514167799 0.0312330372 3599.4065 + 16 -231.7609999308 0.698E-03 1.2535093652 0.0312948133 3754.4865 + 18 -231.7607891834 0.622E-03 1.2509429248 0.0312983505 3902.2064 + 19 -231.7607022846 0.595E-03 1.2501725661 0.0312893266 4197.9004 + 20 -231.7606887329 0.564E-03 1.2499200088 0.0312891587 4227.9855 + 21 -231.7606330071 0.539E-03 1.2492909716 0.0312863185 4377.2115 + 22 -231.7607719120 0.533E-03 1.2498271971 0.0313136856 4408.1514 + 23 -231.7608104516 0.508E-03 1.2499486349 0.0313168610 4583.2234 + 24 -231.7607248004 0.494E-03 1.2496039460 0.0312960660 4600.2945 + 25 -231.7607030230 0.474E-03 1.2499743718 0.0312835701 4732.1257 + 26 -231.7607307304 0.456E-03 1.2498826993 0.0312958429 4796.2867 + 27 -231.7607582676 0.439E-03 1.2495721088 0.0313119665 5565.4435 + 29 -231.7606736676 0.420E-03 1.2487598910 0.0313037885 5659.7495 + 30 -231.7606865857 0.406E-03 1.2492225773 0.0312960838 5801.6114 + 32 -231.7608724498 0.385E-03 1.2499955423 0.0313384998 5910.1164 + 33 -231.7607975277 0.381E-03 1.2491523616 0.0313374961 5954.3712 + 34 -231.7607348001 0.375E-03 1.2485519006 0.0313276234 6137.3355 + 35 -231.7608300892 0.376E-03 1.2496477849 0.0313353504 6215.4686 + 36 -231.7606156384 0.389E-03 1.2482128888 0.0313036792 6422.9496 + 37 -231.7606257373 0.379E-03 1.2480183027 0.0313090694 6532.4680 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.878658 GB ] [ VIRT MEM : 28.043098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17252.757904 s ] [ CPU TIME: 1225478.500626 s ] <<<<< .. + +* Number of generators 655359 + +.. >>>>> [ RES MEM : 23.878658 GB ] [ VIRT MEM : 28.043098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17252.759736 s ] [ CPU TIME: 1225478.631595 s ] <<<<< .. + +* Number of selectors 655359 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8118714836238262 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.57142285 +# PT2 -0.18920288 0.00037864 +# rPT2 -0.18345895 0.00036715 +# +# E+PT2 -231.76062574 0.00037864 +# E+rPT2 -231.75488181 0.00036715 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 4.227505890074226E-003 + E = -231.571422854019 + Variance = 1.24801830270783 + PT norm = 0.176943689925208 + PT2 = -0.189202883269380 + rPT2 = -0.183458954141320 + E+PT2 = -231.760625737288 +/- 3.786449250238415E-004 + E+rPT2 = -231.754881808160 +/- 3.671498062579193E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.786299746308 + Vee = 278.958341118877 + Vecp = 0.000000000000000E+000 + T = 231.376716798873 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2007 -231.79440682 + -0.2306 -231.77860953 + -0.2718 -231.77765756 + -0.3247 -231.77961694 + -0.3862 -231.78254069 + -0.4516 -231.78593289 + -0.5147 -231.78944893 + =========== =================== + +* Number of unique beta determinants 158232 +* Number of unique alpha determinants 158539 + +.. >>>>> [ RES MEM : 24.137714 GB ] [ VIRT MEM : 28.511261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17461.739435 s ] [ CPU TIME: 1239869.493957 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.461897090077400 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.5714228999 0.004228 0.253E-02 + 2 -231.5844261053 0.004589 0.303E-03 + 3 -231.5849679921 0.004751 0.607E-04 + 4 -231.5851232325 0.004958 0.235E-04 + 5 -231.5851743113 0.005029 0.188E-05 + 6 -231.5851805312 0.005036 0.258E-06 + 7 -231.5851813894 0.005032 0.411E-07 + 8 -231.5851815035 0.005017 0.667E-08 + 9 -231.5851815208 0.005011 0.113E-08 + 10 -231.5851815242 0.005010 0.191E-09 + 11 -231.5851815248 0.005010 0.266E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.582821 GB ] [ VIRT MEM : 30.128593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19739.241125 s ] [ CPU TIME: 1396394.696021 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.293777 GB ] [ VIRT MEM : 28.662273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19739.388632 s ] [ CPU TIME: 1396400.766175 s ] <<<<< .. + +* Energy of state 1 -231.5851815247846 +* S^2 of state 1 0.5009993143395500E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.770283 GB ] [ VIRT MEM : 27.998951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19763.337026 s ] [ CPU TIME: 1396740.375650 s ] <<<<< .. + +* Number of generators 1310715 + +.. >>>>> [ RES MEM : 23.770283 GB ] [ VIRT MEM : 27.998951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19763.340363 s ] [ CPU TIME: 1396740.615598 s ] <<<<< .. + +* Number of selectors 1310715 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -231.5851815247846 + +.. >>>>> [ RES MEM : 24.198162 GB ] [ VIRT MEM : 28.429626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19764.339612 s ] [ CPU TIME: 1396796.949124 s ] <<<<< .. + +* Number of generators 1310715 + +.. >>>>> [ RES MEM : 24.198162 GB ] [ VIRT MEM : 28.429626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19764.342890 s ] [ CPU TIME: 1396797.184452 s ] <<<<< .. + +* Number of selectors 1310715 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1691439 +* Number of fragmented tasks 25803 +* Number of threads for PT2 72 +* Memory (Gb) 31.23008696008474 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7656753381 0.264E-02 1.2058920849 0.0294326536 3119.1167 + 4 -231.7657983160 0.173E-02 1.2063596650 0.0294155423 3152.4048 + 5 -231.7655831175 0.133E-02 1.2078794579 0.0293046773 3403.1848 + 6 -231.7648892218 0.130E-02 1.1998310809 0.0292649962 4032.5738 + 7 -231.7641397157 0.137E-02 1.1936614463 0.0291775719 4150.2618 + 8 -231.7635746710 0.132E-02 1.1893905486 0.0290953063 4504.2530 + 9 -231.7635223973 0.118E-02 1.1903435304 0.0290600071 4637.5571 + 10 -231.7633512940 0.107E-02 1.1895875537 0.0290303523 4643.2857 + 11 -231.7636142858 0.998E-03 1.1908429647 0.0290860655 4766.8398 + 12 -231.7635610575 0.910E-03 1.1914086599 0.0290600993 5326.5668 + 13 -231.7628323026 0.112E-02 1.1874582165 0.0289322724 6187.5952 + 15 -231.7623805756 0.107E-02 1.1833128326 0.0288743719 6437.2688 + 19 -231.7623304835 0.877E-03 1.1831133072 0.0288670202 6648.0176 + 20 -231.7621611116 0.848E-03 1.1820974510 0.0288350631 7096.4358 + 22 -231.7619899329 0.790E-03 1.1814049693 0.0287992310 7338.4554 + 23 -231.7618513534 0.768E-03 1.1803068300 0.0287901472 8794.3178 + 29 -231.7617330662 0.705E-03 1.1804394206 0.0287449701 11089.3389 + 37 -231.7619113788 0.672E-03 1.1809173023 0.0287892992 11632.3597 + 43 -231.7620220792 0.586E-03 1.1816423852 0.0288034366 12273.9230 + 47 -231.7619512660 0.547E-03 1.1813799514 0.0287857721 12339.4193 + 48 -231.7620170030 0.539E-03 1.1820668405 0.0287909241 12383.6350 + 49 -231.7620916777 0.534E-03 1.1822948254 0.0288087320 12451.6928 + 50 -231.7621552011 0.527E-03 1.1825480789 0.0288227491 12935.7769 + 51 -231.7622135430 0.519E-03 1.1826366242 0.0288399790 12958.5736 + 52 -231.7621946553 0.499E-03 1.1825611632 0.0288330894 13057.6048 + 53 -231.7621926786 0.490E-03 1.1827126865 0.0288295070 13087.4578 + 54 -231.7621513961 0.482E-03 1.1823894909 0.0288243010 13482.3498 + 55 -231.7621148449 0.475E-03 1.1819293819 0.0288228764 13872.2979 + 59 -231.7621412790 0.447E-03 1.1818464227 0.0288323912 13984.8170 + 60 -231.7621439795 0.440E-03 1.1820224196 0.0288298105 14001.9688 + 61 -231.7620313033 0.447E-03 1.1810776732 0.0288169260 14066.8888 + 62 -231.7620832848 0.443E-03 1.1812460235 0.0288296505 14186.8148 + 63 -231.7621227695 0.437E-03 1.1816900824 0.0288322451 14848.7027 + 68 -231.7621039084 0.412E-03 1.1819377010 0.0288206950 14905.7939 + 69 -231.7622355862 0.427E-03 1.1827388674 0.0288432311 15360.5497 + 71 -231.7620962340 0.426E-03 1.1817576795 0.0288217773 15579.9108 + 72 -231.7621431572 0.423E-03 1.1820963110 0.0288277461 16058.6578 + 77 -231.7623949744 0.404E-03 1.1834338868 0.0288745035 16172.6488 + 78 -231.7624046359 0.399E-03 1.1835069146 0.0288763051 16250.3070 + 79 -231.7624243354 0.394E-03 1.1837029822 0.0288785000 16703.1278 + 82 -231.7623819129 0.385E-03 1.1835870732 0.0288677123 16777.8658 + 83 -231.7623586756 0.381E-03 1.1834766338 0.0288630678 16955.3898 + 84 -231.7624050333 0.379E-03 1.1836590980 0.0288741895 17002.4897 + 85 -231.7624054628 0.375E-03 1.1837716211 0.0288712364 17041.4708 + 86 -231.7624399279 0.372E-03 1.1839839002 0.0288781777 17473.3208 + 87 -231.7624134250 0.369E-03 1.1839035833 0.0288720321 17878.1111 + 91 -231.7623041859 0.366E-03 1.1830009971 0.0288574265 18257.1578 + 94 -231.7623193309 0.353E-03 1.1832579373 0.0288567479 18431.1338 + 95 -231.7623038634 0.349E-03 1.1831000045 0.0288557524 18441.7448 + 96 -231.7622851325 0.346E-03 1.1830720610 0.0288497749 18508.5057 + 97 -231.7622621053 0.343E-03 1.1830012026 0.0288442881 18840.7410 + 99 -231.7622233370 0.339E-03 1.1827277676 0.0288387473 18851.6877 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.007175 GB ] [ VIRT MEM : 30.053322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38622.831118 s ] [ CPU TIME: 2748848.051270 s ] <<<<< .. + +* Number of generators 1310715 + +.. >>>>> [ RES MEM : 26.007175 GB ] [ VIRT MEM : 30.053322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38622.834486 s ] [ CPU TIME: 2748848.286775 s ] <<<<< .. + +* Number of selectors 1310715 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8239702519390905 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.58518152 +# PT2 -0.17704181 0.00033855 +# rPT2 -0.17207926 0.00032906 +# +# E+PT2 -231.76222334 0.00033855 +# E+rPT2 -231.75726079 0.00032906 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 5.009993143395500E-003 + E = -231.585181524785 + Variance = 1.18272776756206 + PT norm = 0.169819749363197 + PT2 = -0.177041812256731 + rPT2 = -0.172079261911409 + E+PT2 = -231.762223337041 +/- 3.385466473491381E-004 + E+rPT2 = -231.757260786696 +/- 3.290570541265289E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.786955759652 + Vee = 278.929965235948 + Vecp = 0.000000000000000E+000 + T = 231.391990024379 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1835 -231.79323477 + -0.2007 -231.79395051 + -0.2306 -231.78252669 + -0.2718 -231.77999715 + -0.3247 -231.78076288 + -0.3862 -231.78289504 + -0.4516 -231.78570488 + =========== =================== + +* Number of unique beta determinants 300265 +* Number of unique alpha determinants 302499 + +.. >>>>> [ RES MEM : 26.597687 GB ] [ VIRT MEM : 31.216873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39180.098607 s ] [ CPU TIME: 2785981.190767 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.857137009501457 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.5851815301 0.005010 0.202E-02 + 2 -231.5949887976 0.006064 0.266E-03 + 3 -231.5953496651 0.006245 0.479E-04 + 4 -231.5954678857 0.006463 0.138E-04 + 5 -231.5955087334 0.006565 0.166E-05 + 6 -231.5955146735 0.006574 0.360E-06 + 7 -231.5955158139 0.006577 0.855E-07 + 8 -231.5955160563 0.006566 0.153E-07 + 9 -231.5955161027 0.006561 0.235E-08 + 10 -231.5955161096 0.006560 0.301E-09 + 11 -231.5955161105 0.006560 0.389E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 29.462208 GB ] [ VIRT MEM : 34.422878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45276.552869 s ] [ CPU TIME: 3192033.865211 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.884109 GB ] [ VIRT MEM : 31.491714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45276.872455 s ] [ CPU TIME: 3192040.341314 s ] <<<<< .. + +* Energy of state 1 -231.5955161104563 +* S^2 of state 1 0.6559591121113945E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.936596 GB ] [ VIRT MEM : 30.186245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45328.996603 s ] [ CPU TIME: 3192669.248687 s ] <<<<< .. + +* Number of generators 2621390 + +.. >>>>> [ RES MEM : 25.936596 GB ] [ VIRT MEM : 30.186245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45329.002906 s ] [ CPU TIME: 3192669.701769 s ] <<<<< .. + +* Number of selectors 2621390 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -231.5955161104563 + +.. >>>>> [ RES MEM : 27.018387 GB ] [ VIRT MEM : 31.269272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45331.109704 s ] [ CPU TIME: 3192758.340992 s ] <<<<< .. + +* Number of generators 2621390 + +.. >>>>> [ RES MEM : 27.018387 GB ] [ VIRT MEM : 31.269272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45331.115487 s ] [ CPU TIME: 3192758.346702 s ] <<<<< .. + +* Number of selectors 2621390 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3283840 +* Number of fragmented tasks 27532 +* Number of threads for PT2 72 +* Memory (Gb) 62.42274520285427 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7643227316 0.307E-02 1.1515499504 0.0269744266 4989.9364 + 4 -231.7644563128 0.211E-02 1.1498758880 0.0270389350 5615.3883 + 6 -231.7644560030 0.132E-02 1.1489611585 0.0270293688 5825.1772 + 7 -231.7640246130 0.119E-02 1.1480749786 0.0269116908 6326.2363 + 8 -231.7634225729 0.120E-02 1.1441261000 0.0268233998 7743.9042 + 11 -231.7624517868 0.101E-02 1.1354976410 0.0267013731 7839.5424 + 12 -231.7625807665 0.931E-03 1.1347188906 0.0267508762 8661.4234 + 13 -231.7630719053 0.991E-03 1.1380261341 0.0268344420 8712.9436 + 14 -231.7634909314 0.101E-02 1.1399760633 0.0269206129 9427.1278 + 15 -231.7637033365 0.963E-03 1.1412984459 0.0269611635 9475.9672 + 16 -231.7633639683 0.963E-03 1.1386119820 0.0269122979 9655.8973 + 17 -231.7634808900 0.912E-03 1.1389189029 0.0269394392 9738.4125 + 18 -231.7634748927 0.859E-03 1.1387648037 0.0269408336 10737.1722 + 19 -231.7634421690 0.812E-03 1.1380968579 0.0269541968 11464.9033 + 22 -231.7635820117 0.800E-03 1.1384091597 0.0269870241 11559.9152 + 23 -231.7635294235 0.766E-03 1.1373865845 0.0269962178 12120.8622 + 25 -231.7633057309 0.720E-03 1.1360458903 0.0269488706 12828.6693 + 27 -231.7636611174 0.793E-03 1.1385900716 0.0269934144 12976.7393 + 28 -231.7636386346 0.764E-03 1.1382293056 0.0269906289 13617.8194 + 29 -231.7636846402 0.738E-03 1.1386063120 0.0269932538 14359.0893 + 30 -231.7636309405 0.715E-03 1.1385668140 0.0269764669 14685.9533 + 31 -231.7636240640 0.691E-03 1.1382708377 0.0269786103 14720.3913 + 32 -231.7634214021 0.681E-03 1.1370768896 0.0269429840 15153.5882 + 33 -231.7635279958 0.668E-03 1.1380554883 0.0269529361 15968.0562 + 35 -231.7637534171 0.679E-03 1.1396826225 0.0269875006 16109.4894 + 36 -231.7637735736 0.660E-03 1.1400155335 0.0269880160 16593.0563 + 38 -231.7639084056 0.650E-03 1.1406508043 0.0270126171 16846.2178 + 39 -231.7640340545 0.645E-03 1.1416065567 0.0270290348 17048.9023 + 40 -231.7640935852 0.632E-03 1.1421297163 0.0270336577 17514.9913 + 41 -231.7640847721 0.616E-03 1.1422574813 0.0270269536 18044.1485 + 42 -231.7639843899 0.609E-03 1.1417030530 0.0270076801 18335.5633 + 43 -231.7638710107 0.624E-03 1.1406897319 0.0269970251 18964.6622 + 45 -231.7638722735 0.607E-03 1.1407866479 0.0269991586 19039.4242 + 47 -231.7638562183 0.603E-03 1.1408274807 0.0269917535 20262.4262 + 50 -231.7637480525 0.570E-03 1.1401403933 0.0269718048 20354.9272 + 51 -231.7637279186 0.556E-03 1.1399939913 0.0269689100 20681.7991 + 52 -231.7635553688 0.572E-03 1.1387966256 0.0269435549 20848.4513 + 54 -231.7635061893 0.555E-03 1.1384966362 0.0269331540 23094.2532 + 59 -231.7636444457 0.518E-03 1.1396946443 0.0269459450 23294.4323 + 64 -231.7634072004 0.477E-03 1.1386276695 0.0268961911 24188.4832 + 71 -231.7633773791 0.430E-03 1.1385124851 0.0268887317 24291.9108 + 72 -231.7634351877 0.428E-03 1.1390873918 0.0268945964 24870.2364 + 75 -231.7634765093 0.411E-03 1.1393173019 0.0269002939 24974.1823 + 76 -231.7634210523 0.409E-03 1.1389559265 0.0268907525 25326.6353 + 77 -231.7634217781 0.404E-03 1.1390546259 0.0268891477 25507.2833 + 78 -231.7634785583 0.403E-03 1.1394836136 0.0268973631 25935.1033 + 79 -231.7635216932 0.400E-03 1.1396746068 0.0269083370 26905.9443 + 83 -231.7637111893 0.396E-03 1.1408900287 0.0269397181 27474.8725 + 86 -231.7637047811 0.391E-03 1.1407621214 0.0269408561 27866.7493 + 88 -231.7637741615 0.385E-03 1.1410156405 0.0269567324 28956.4131 + 94 -231.7637768009 0.372E-03 1.1409560740 0.0269588122 30314.8162 + 101 -231.7637635355 0.350E-03 1.1407000157 0.0269615709 30374.1924 + 102 -231.7637350892 0.348E-03 1.1405012439 0.0269569572 30427.7646 + 103 -231.7637043734 0.346E-03 1.1402562745 0.0269532987 30474.8483 + 104 -231.7637202565 0.343E-03 1.1402123684 0.0269588346 30853.4123 + 105 -231.7638120197 0.352E-03 1.1408017704 0.0269733421 31004.9625 + 106 -231.7637847264 0.349E-03 1.1405396686 0.0269703520 31352.5512 + 107 -231.7638153109 0.347E-03 1.1406735102 0.0269761327 31438.7646 + 108 -231.7638192792 0.344E-03 1.1407005043 0.0269767331 31996.8839 + 112 -231.7637979808 0.346E-03 1.1405078740 0.0269747340 33096.0442 + 117 -231.7636967028 0.337E-03 1.1397722062 0.0269605937 33713.9102 + 119 -231.7637169919 0.335E-03 1.1401077356 0.0269593151 34207.4104 + 120 -231.7636596276 0.337E-03 1.1397110482 0.0269505537 34220.1662 + 124 -231.7636736591 0.334E-03 1.1398679382 0.0269518359 34582.2617 + 126 -231.7636745618 0.329E-03 1.1398710708 0.0269525178 34667.3509 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 32.366100 GB ] [ VIRT MEM : 36.188007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80127.643222 s ] [ CPU TIME: 5687190.248267 s ] <<<<< .. + +* Number of generators 2621390 + +.. >>>>> [ RES MEM : 32.366100 GB ] [ VIRT MEM : 36.188007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80127.649281 s ] [ CPU TIME: 5687190.254257 s ] <<<<< .. + +* Number of selectors 2621390 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8328378091564429 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.59551611 +# PT2 -0.16815845 0.00032859 +# rPT2 -0.16374511 0.00031997 +# +# E+PT2 -231.76367456 0.00032859 +# E+rPT2 -231.75926122 0.00031997 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 6.559591121113945E-003 + E = -231.595516110456 + Variance = 1.13987107082904 + PT norm = 0.164172220068528 + PT2 = -0.168158451322202 + rPT2 = -0.163745108367353 + E+PT2 = -231.763674561779 +/- 3.285899486378492E-004 + E+rPT2 = -231.759261218824 +/- 3.199660577572395E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.794747465589 + Vee = 278.909996216003 + Vecp = 0.000000000000000E+000 + T = 231.409416164590 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1721 -231.79856467 + -0.1835 -231.79545367 + -0.2007 -231.79479002 + -0.2306 -231.78524616 + -0.2718 -231.78196275 + -0.3247 -231.78194821 + -0.3862 -231.78349365 + =========== =================== + +* Number of unique beta determinants 546422 +* Number of unique alpha determinants 558864 + +.. >>>>> [ RES MEM : 34.484791 GB ] [ VIRT MEM : 39.452061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81636.560876 s ] [ CPU TIME: 5787703.888086 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.503616217523813 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.5955161146 0.006560 0.165E-02 + 2 -231.6035309819 0.007726 0.174E-03 + 3 -231.6037628927 0.007876 0.257E-04 + 4 -231.6038224901 0.008072 0.457E-05 + 5 -231.6038376912 0.008181 0.846E-06 + 6 -231.6038402630 0.008179 0.157E-06 + 7 -231.6038407077 0.008187 0.252E-07 + 8 -231.6038407993 0.008193 0.502E-08 + 9 -231.6038408136 0.008197 0.612E-09 + 10 -231.6038408154 0.008198 0.806E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 39.263504 GB ] [ VIRT MEM : 45.009510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96781.123577 s ] [ CPU TIME: 6797720.564428 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 34.185364 GB ] [ VIRT MEM : 38.991917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96781.682979 s ] [ CPU TIME: 6797727.721220 s ] <<<<< .. + +* Energy of state 1 -231.6038408154422 +* S^2 of state 1 0.8197670438503035E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 33.121807 GB ] [ VIRT MEM : 37.104401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96879.081070 s ] [ CPU TIME: 6798916.765590 s ] <<<<< .. + +* Number of generators 5242657 + +.. >>>>> [ RES MEM : 33.121807 GB ] [ VIRT MEM : 37.104401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96879.093225 s ] [ CPU TIME: 6798917.638803 s ] <<<<< .. + +* Number of selectors 5242657 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -231.6038408154422 + +.. >>>>> [ RES MEM : 34.995422 GB ] [ VIRT MEM : 38.979420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96883.832705 s ] [ CPU TIME: 6799091.457283 s ] <<<<< .. + +* Number of generators 5242657 + +.. >>>>> [ RES MEM : 34.995422 GB ] [ VIRT MEM : 38.979420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96883.844364 s ] [ CPU TIME: 6799091.468856 s ] <<<<< .. + +* Number of selectors 5242657 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 6344037 +* Number of fragmented tasks 28638 +* Number of threads for PT2 72 +* Memory (Gb) 124.8080594405159 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7687792266 0.108E-02 1.1247269140 0.0262552771 7161.4021 + 4 -231.7674246199 0.181E-02 1.1169410890 0.0259701821 7307.7014 + 5 -231.7669013207 0.148E-02 1.1149406608 0.0258597927 8497.3224 + 6 -231.7671856309 0.123E-02 1.1172647427 0.0258912541 10214.4368 + 7 -231.7671446533 0.100E-02 1.1162385928 0.0258990425 11033.9150 + 8 -231.7672380126 0.867E-03 1.1171175296 0.0259157976 11133.7671 + 9 -231.7673821470 0.754E-03 1.1178519895 0.0259308381 11785.7761 + 10 -231.7663926012 0.122E-02 1.1116437653 0.0257626796 12614.1974 + 12 -231.7667137586 0.106E-02 1.1164104803 0.0257628415 13696.0435 + 13 -231.7670590728 0.103E-02 1.1179588160 0.0258291821 14095.3546 + 14 -231.7671665877 0.959E-03 1.1185185288 0.0258467933 14455.5179 + 15 -231.7674852457 0.949E-03 1.1202647772 0.0259084951 15772.3515 + 18 -231.7669360945 0.880E-03 1.1186887330 0.0257856880 16438.1472 + 19 -231.7669526808 0.842E-03 1.1192563475 0.0257745127 17325.4422 + 20 -231.7668911349 0.801E-03 1.1188510556 0.0257630308 18007.9712 + 21 -231.7669713370 0.766E-03 1.1194565799 0.0257703433 18249.2742 + 22 -231.7668169660 0.746E-03 1.1182361772 0.0257472996 18878.3270 + 23 -231.7667183925 0.720E-03 1.1177159123 0.0257325436 19372.0971 + 24 -231.7667134350 0.689E-03 1.1177845431 0.0257304463 21361.6913 + 27 -231.7667806890 0.656E-03 1.1195812563 0.0257215827 21839.4121 + 28 -231.7666626059 0.643E-03 1.1189984293 0.0256976443 22126.0381 + 29 -231.7663192979 0.711E-03 1.1165051705 0.0256538146 22912.0349 + 30 -231.7664606746 0.701E-03 1.1170616068 0.0256869392 24162.7361 + 32 -231.7666058946 0.667E-03 1.1171023643 0.0257347380 24483.7542 + 33 -231.7665337367 0.650E-03 1.1166334689 0.0257196856 24886.0052 + 34 -231.7663740443 0.651E-03 1.1153733082 0.0257013824 26160.4321 + 36 -231.7663959942 0.626E-03 1.1156125383 0.0256954291 26425.0651 + 37 -231.7663465872 0.611E-03 1.1151562453 0.0256902834 26785.8892 + 38 -231.7664027777 0.597E-03 1.1157163241 0.0256923840 27078.3360 + 39 -231.7662363801 0.605E-03 1.1143795383 0.0256715244 27273.6970 + 40 -231.7661604758 0.566E-03 1.1137915862 0.0256631807 27759.4831 + 41 -231.7660447542 0.564E-03 1.1130019167 0.0256451219 28944.7205 + 42 -231.7659996343 0.553E-03 1.1126594700 0.0256389785 29054.5069 + 43 -231.7657729000 0.586E-03 1.1111006311 0.0256067748 30358.0794 + 45 -231.7659381024 0.567E-03 1.1124961486 0.0256275056 30666.9611 + 47 -231.7658628716 0.546E-03 1.1120579819 0.0256160312 31169.7580 + 48 -231.7658105664 0.537E-03 1.1118118582 0.0256059949 32269.2401 + 50 -231.7656901654 0.538E-03 1.1111838022 0.0255866636 32459.3811 + 51 -231.7655980410 0.535E-03 1.1105839874 0.0255717549 33058.0771 + 52 -231.7655009081 0.534E-03 1.1099977519 0.0255576702 33290.5852 + 53 -231.7654483210 0.526E-03 1.1095208817 0.0255534550 33589.0911 + 54 -231.7654335906 0.516E-03 1.1094790942 0.0255516701 34064.1662 + 55 -231.7654745973 0.508E-03 1.1099286070 0.0255537738 34820.1812 + 56 -231.7653932340 0.508E-03 1.1094456756 0.0255387394 36186.3810 + 59 -231.7653518257 0.484E-03 1.1091913875 0.0255334380 36822.5622 + 63 -231.7654866275 0.464E-03 1.1102567365 0.0255482139 37118.4153 + 64 -231.7654056581 0.464E-03 1.1095679211 0.0255384624 37354.8812 + 67 -231.7653386995 0.447E-03 1.1090711122 0.0255294441 37464.0901 + 68 -231.7653571210 0.441E-03 1.1090909002 0.0255345723 38926.4279 + 70 -231.7655006995 0.447E-03 1.1099725029 0.0255573056 40445.4310 + 77 -231.7654318723 0.422E-03 1.1092970225 0.0255525682 41132.6635 + 78 -231.7654591658 0.418E-03 1.1094198117 0.0255577618 41258.5311 + 79 -231.7654747424 0.413E-03 1.1095858676 0.0255582464 43330.4461 + 83 -231.7655775517 0.407E-03 1.1108387995 0.0255587571 43599.9331 + 86 -231.7657276695 0.409E-03 1.1115883925 0.0255864821 44062.0893 + 87 -231.7657165347 0.404E-03 1.1115666411 0.0255837181 44598.3660 + 88 -231.7657000842 0.400E-03 1.1116895755 0.0255773637 45979.5332 + 90 -231.7658077306 0.403E-03 1.1122339120 0.0255997643 46554.9447 + 96 -231.7656907214 0.411E-03 1.1112163541 0.0255863215 46691.9131 + 97 -231.7656389556 0.410E-03 1.1108930959 0.0255781943 47050.0002 + 98 -231.7656164189 0.406E-03 1.1107704293 0.0255747263 47404.1912 + 100 -231.7656327944 0.401E-03 1.1107993104 0.0255790024 47745.1991 + 102 -231.7655842946 0.394E-03 1.1104012076 0.0255723857 48176.5516 + 103 -231.7655566559 0.391E-03 1.1103149079 0.0255655807 48433.7121 + 104 -231.7655218630 0.389E-03 1.1101478816 0.0255586983 48878.8970 + 105 -231.7655030246 0.386E-03 1.1100592509 0.0255549594 49416.5051 + 106 -231.7655095174 0.382E-03 1.1101001340 0.0255556628 50834.1639 + 108 -231.7654351235 0.381E-03 1.1096563069 0.0255442959 52277.7578 + 116 -231.7653933015 0.362E-03 1.1094904013 0.0255403181 52874.5570 + 117 -231.7653849397 0.359E-03 1.1094146584 0.0255394649 53017.8634 + 119 -231.7653441686 0.356E-03 1.1091041575 0.0255343419 53181.6272 + 121 -231.7653685694 0.352E-03 1.1094202244 0.0255339969 54848.6954 + 126 -231.7653551206 0.341E-03 1.1091604950 0.0255365284 55359.6912 + 128 -231.7652761837 0.340E-03 1.1086160782 0.0255255348 55523.9441 + 130 -231.7652661904 0.335E-03 1.1085168056 0.0255238221 55649.0402 + 131 -231.7652797653 0.333E-03 1.1086213970 0.0255256745 56148.8571 + 132 -231.7653420773 0.336E-03 1.1091005279 0.0255334171 56339.9401 + 133 -231.7653921132 0.337E-03 1.1093562168 0.0255434155 57609.8180 + 135 -231.7653714087 0.329E-03 1.1091507749 0.0255422342 57614.8012 + 138 -231.7653256461 0.325E-03 1.1088616751 0.0255341276 57828.4781 + 139 -231.7653737931 0.326E-03 1.1091154945 0.0255430989 60155.4081 + 147 -231.7654740690 0.313E-03 1.1098084821 0.0255574441 60815.5493 + 148 -231.7654455856 0.312E-03 1.1095537577 0.0255541229 60838.4962 + 150 -231.7654314133 0.311E-03 1.1093037079 0.0255558321 62044.6561 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 46.675247 GB ] [ VIRT MEM : 50.428413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158953.887064 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 5242657 + +.. >>>>> [ RES MEM : 46.675247 GB ] [ VIRT MEM : 50.428413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158953.898212 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 5242657 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8395251194241186 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.60384082 +# PT2 -0.16155861 0.00030768 +# rPT2 -0.15753362 0.00030001 +# +# E+PT2 -231.76539942 0.00030768 +# E+rPT2 -231.76137443 0.00030001 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 8.197670438503035E-003 + E = -231.603840815442 + Variance = 1.10910293368946 + PT norm = 0.159843833819585 + PT2 = -0.161558607659717 + rPT2 = -0.157533615710982 + E+PT2 = -231.765399423102 +/- 3.076786119000006E-004 + E+rPT2 = -231.761374431153 +/- 3.000132577995015E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818974540 + Ven = -945.800350108347 + Vee = 278.892818463955 + Vecp = 0.000000000000000E+000 + T = 231.423871854411 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1637 -231.81496895 + -0.1721 -231.80541815 + -0.1835 -231.79981158 + -0.2007 -231.79723612 + -0.2306 -231.78807382 + -0.2718 -231.78406750 + -0.3247 -231.78336172 + =========== =================== + +* Number of unique beta determinants 996435 +* Number of unique alpha determinants 1000807 + +.. >>>>> [ RES MEM : 49.873051 GB ] [ VIRT MEM : 55.991383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163360.855640 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 18.47353953123093 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.6038408158 0.008198 0.148E-02 + 2 -231.6110613514 0.009311 0.143E-03 + 3 -231.6112584412 0.009406 0.203E-04 + 4 -231.6113010677 0.009542 0.267E-05 + 5 -231.6113100410 0.009592 0.667E-06 + 6 -231.6113118923 0.009579 0.157E-06 + 7 -231.6113123601 0.009571 0.264E-07 + 8 -231.6113124450 0.009565 0.453E-08 + 9 -231.6113124591 0.009564 0.961E-09 + 10 -231.6113124630 0.009563 0.303E-09 + 11 -231.6113124641 0.009563 0.578E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 61.090260 GB ] [ VIRT MEM : 68.617275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211702.389076 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 50.465347 GB ] [ VIRT MEM : 56.584057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211703.677330 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -231.6113124640632 +* S^2 of state 1 0.9562767454548848E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 48.693352 GB ] [ VIRT MEM : 53.130135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211899.898595 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10484773 + +.. >>>>> [ RES MEM : 48.693352 GB ] [ VIRT MEM : 53.130135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211899.921754 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10484773 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.6113124640632 + +.. >>>>> [ RES MEM : 52.347298 GB ] [ VIRT MEM : 56.782001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211909.932769 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10484773 + +.. >>>>> [ RES MEM : 52.347298 GB ] [ VIRT MEM : 56.782001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211909.954716 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10484773 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 12128033 +* Number of fragmented tasks 29373 +* Number of threads for PT2 33 +* Memory (Gb) 115.4720252517983 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7636618017 0.261E-02 1.0586464317 0.0238027678 13742.3154 + 4 -231.7633489607 0.188E-02 1.0578737670 0.0237276982 16649.4724 + 5 -231.7642285152 0.171E-02 1.0647854790 0.0238357997 17743.0055 + 6 -231.7647947936 0.150E-02 1.0718998347 0.0238512840 19787.6942 + 7 -231.7649289862 0.128E-02 1.0723023564 0.0238762480 21639.9320 + 8 -231.7652557071 0.116E-02 1.0748236588 0.0239257589 23760.7185 + 9 -231.7650924707 0.104E-02 1.0729482094 0.0239378107 25465.0676 + 10 -231.7652200819 0.934E-03 1.0733231288 0.0239715013 25961.4155 + 11 -231.7652835425 0.845E-03 1.0741069362 0.0239703750 27438.0497 + 12 -231.7653913016 0.770E-03 1.0739913325 0.0240089308 29239.8324 + 13 -231.7657384424 0.791E-03 1.0760241909 0.0240824477 30715.6019 + 14 -231.7656785061 0.733E-03 1.0755536851 0.0240729848 31842.4912 + 15 -231.7659093536 0.721E-03 1.0768819960 0.0241045544 33155.4470 + 16 -231.7658939077 0.674E-03 1.0767541155 0.0241138923 34284.8284 + 17 -231.7662576584 0.729E-03 1.0786912505 0.0241745948 34426.7141 + 18 -231.7664777123 0.722E-03 1.0806072847 0.0242000230 35881.9200 + 19 -231.7662544247 0.719E-03 1.0795430689 0.0241586264 37606.5745 + 20 -231.7664528544 0.710E-03 1.0806529134 0.0241935523 39651.0898 diff --git a/benzene/cc-pvtz/slurm-490112.out b/benzene/cc-pvtz/slurm-490112.out index 5a8208e..49ab9df 100644 --- a/benzene/cc-pvtz/slurm-490112.out +++ b/benzene/cc-pvtz/slurm-490112.out @@ -43885,3 +43885,3258 @@ 0.00 % in 1690 seconds 0.00 % in 1704 seconds 0.00 % in 1722 seconds + 0.00 % in 1734 seconds + 0.00 % in 1746 seconds + 0.00 % in 1758 seconds + 0.00 % in 1778 seconds + 0.00 % in 1795 seconds + 0.00 % in 1821 seconds + 0.00 % in 1831 seconds + 0.00 % in 1845 seconds + 0.00 % in 1855 seconds + 0.00 % in 1871 seconds + 0.00 % in 1893 seconds + 0.00 % in 1903 seconds + 0.00 % in 1920 seconds + 0.00 % in 1934 seconds + 0.00 % in 1950 seconds + 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