diff --git a/cyclopentadiene/cc-pvdz/cyclopentadiene.localized.nofci.out b/cyclopentadiene/cc-pvdz/cyclopentadiene.localized.nofci.out index b41fd94..577ab67 100644 --- a/cyclopentadiene/cc-pvdz/cyclopentadiene.localized.nofci.out +++ b/cyclopentadiene/cc-pvdz/cyclopentadiene.localized.nofci.out @@ -4481,3 +4481,8 @@ Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.4296118344 0.003976 0.487E-03 2 -193.4335723434 0.004961 0.503E-04 + 3 -193.4336831524 0.005099 0.964E-05 + 4 -193.4336968084 0.005139 0.438E-06 + 5 -193.4336985644 0.005143 0.481E-07 + 6 -193.4336988472 0.005144 0.118E-07 + 7 -193.4336989128 0.005144 0.312E-08 diff --git a/cyclopentadiene/cc-pvdz/slurm-498044.out b/cyclopentadiene/cc-pvdz/slurm-498044.out index 7389029..5026aac 100644 --- a/cyclopentadiene/cc-pvdz/slurm-498044.out +++ b/cyclopentadiene/cc-pvdz/slurm-498044.out @@ -23426,3 +23426,3442 @@ Virtual orbitals after localization : Average : 5.0340364786; Median : 3.314179 44.38 % in 11297 seconds 44.48 % in 11331 seconds 44.57 % in 11367 seconds +44.67 % in 11404 seconds +44.76 % in 11424 seconds +44.86 % in 11450 seconds +44.95 % in 11479 seconds +45.14 % in 11490 seconds +45.43 % in 11504 seconds +45.71 % in 11516 seconds +45.90 % in 11526 seconds +46.10 % in 11536 seconds +46.29 % in 11546 seconds +46.57 % in 11560 seconds +46.76 % in 11582 seconds +46.86 % in 11605 seconds +46.95 % in 11624 seconds +47.24 % in 11636 seconds +47.43 % in 11651 seconds +47.52 % in 11665 seconds +47.62 % in 11689 seconds +47.71 % in 11708 seconds +47.81 % in 11729 seconds +47.90 % in 11756 seconds +48.00 % in 11789 seconds +48.38 % in 11801 seconds +48.67 % in 11812 seconds +48.95 % in 11824 seconds +49.14 % in 11834 seconds +49.24 % in 11850 seconds +49.33 % in 11867 seconds +49.43 % in 11898 seconds +49.52 % in 11909 seconds +49.81 % in 11920 seconds +50.10 % in 11948 seconds +50.19 % in 11961 seconds +50.29 % in 11979 seconds +50.48 % in 12018 seconds +50.57 % in 12039 seconds +50.67 % in 12062 seconds +50.76 % in 12090 seconds +50.95 % in 12101 seconds +51.24 % in 12112 seconds +51.52 % in 12123 seconds +51.81 % in 12136 seconds +52.10 % in 12150 seconds +52.29 % in 12173 seconds +52.48 % in 12194 seconds +52.57 % in 12209 seconds +52.76 % in 12232 seconds +52.86 % in 12263 seconds +52.95 % in 12293 seconds +53.05 % in 12312 seconds +53.14 % in 12342 seconds +53.43 % in 12353 seconds +53.71 % in 12366 seconds +54.00 % in 12379 seconds +54.29 % in 12393 seconds +54.48 % in 12403 seconds +54.76 % in 12418 seconds +54.95 % in 12428 seconds +55.14 % in 12447 seconds +55.24 % in 12458 seconds +55.33 % in 12483 seconds +55.43 % in 12493 seconds +55.52 % in 12504 seconds +55.62 % in 12528 seconds +55.71 % in 12558 seconds +55.81 % in 12585 seconds +55.90 % in 12597 seconds +56.19 % in 12607 seconds +56.48 % in 12617 seconds +56.76 % in 12630 seconds +57.05 % in 12643 seconds +57.33 % in 12657 seconds +57.43 % in 12672 seconds +57.52 % in 12703 seconds +57.62 % in 12717 seconds +57.71 % in 12739 seconds +57.81 % in 12754 seconds +57.90 % in 12787 seconds +58.00 % in 12811 seconds +58.29 % in 12821 seconds +58.57 % in 12832 seconds +58.86 % in 12845 seconds +59.14 % in 12859 seconds +59.33 % in 12869 seconds +59.43 % in 12884 seconds +59.52 % in 12895 seconds +59.62 % in 12911 seconds +59.71 % in 12921 seconds +59.81 % in 12937 seconds +59.90 % in 12958 seconds +60.00 % in 12987 seconds +60.10 % in 13012 seconds +60.19 % in 13040 seconds +60.29 % in 13057 seconds +60.57 % in 13068 seconds +60.86 % in 13080 seconds +61.14 % in 13093 seconds +61.43 % in 13107 seconds +61.71 % in 13120 seconds +61.90 % in 13131 seconds +62.10 % in 13142 seconds +62.29 % in 13155 seconds +62.48 % in 13167 seconds +62.67 % in 13179 seconds +62.76 % in 13221 seconds +62.86 % in 13269 seconds +62.95 % in 13320 seconds +63.05 % in 13367 seconds +63.14 % in 13396 seconds +63.33 % in 13421 seconds +63.43 % in 13461 seconds +63.52 % in 13487 seconds +63.62 % in 13500 seconds +63.71 % in 13522 seconds +63.81 % in 13540 seconds +63.90 % in 13565 seconds +64.00 % in 13587 seconds +64.10 % in 13613 seconds +64.19 % in 13657 seconds +64.29 % in 13689 seconds +64.38 % in 13728 seconds +64.48 % in 13750 seconds +64.76 % in 13764 seconds +65.05 % in 13777 seconds +65.24 % in 13790 seconds +65.52 % in 13804 seconds +65.71 % in 13814 seconds +65.90 % in 13824 seconds +66.10 % in 13834 seconds +66.29 % in 13844 seconds +66.48 % in 13854 seconds +66.67 % in 13865 seconds +66.86 % in 13875 seconds +67.05 % in 13886 seconds +67.24 % in 13896 seconds +67.43 % in 13907 seconds +67.62 % in 13917 seconds +67.81 % in 13928 seconds +68.00 % in 13938 seconds +68.19 % in 13949 seconds +68.38 % in 13960 seconds +68.57 % in 13973 seconds +68.76 % in 13984 seconds +68.95 % in 13995 seconds +69.05 % in 14008 seconds +69.14 % in 14021 seconds +69.24 % in 14037 seconds +69.33 % in 14054 seconds +69.43 % in 14072 seconds +69.52 % in 14102 seconds +69.62 % in 14136 seconds +69.81 % in 14149 seconds +70.10 % in 14160 seconds +70.38 % in 14173 seconds +70.67 % in 14186 seconds +70.86 % in 14197 seconds +71.05 % in 14207 seconds +71.24 % in 14222 seconds +71.33 % in 14239 seconds +71.43 % in 14253 seconds +71.52 % in 14274 seconds +71.62 % in 14290 seconds +71.71 % in 14319 seconds +71.81 % in 14344 seconds +71.90 % in 14372 seconds +72.19 % in 14382 seconds +72.48 % in 14392 seconds +72.76 % in 14404 seconds +73.05 % in 14418 seconds +73.33 % in 14433 seconds +73.52 % in 14443 seconds +73.71 % in 14454 seconds +73.81 % in 14469 seconds +73.90 % in 14491 seconds +74.10 % in 14522 seconds +74.19 % in 14536 seconds +74.29 % in 14562 seconds +74.38 % in 14583 seconds +74.48 % in 14615 seconds +74.67 % in 14625 seconds +74.95 % in 14636 seconds +75.24 % in 14649 seconds +75.52 % in 14661 seconds +75.81 % in 14675 seconds +76.00 % in 14686 seconds +76.19 % in 14697 seconds +76.38 % in 14716 seconds +76.48 % in 14729 seconds +76.57 % in 14752 seconds +76.67 % in 14777 seconds +76.95 % in 14788 seconds +77.24 % in 14801 seconds +77.43 % in 14811 seconds +77.62 % in 14831 seconds +77.71 % in 14850 seconds +77.81 % in 14875 seconds +78.00 % in 14887 seconds +78.29 % in 14899 seconds +78.48 % in 14910 seconds +78.57 % in 14923 seconds +78.67 % in 14933 seconds +78.76 % in 14952 seconds +78.95 % in 14988 seconds +79.05 % in 15003 seconds +79.14 % in 15029 seconds +79.24 % in 15060 seconds +79.62 % in 15072 seconds +79.90 % in 15083 seconds +80.19 % in 15095 seconds +80.48 % in 15109 seconds +80.76 % in 15123 seconds +80.95 % in 15134 seconds +81.14 % in 15144 seconds +81.33 % in 15160 seconds +81.43 % in 15179 seconds +81.52 % in 15203 seconds +81.62 % in 15222 seconds +81.71 % in 15246 seconds +81.81 % in 15274 seconds +82.00 % in 15284 seconds +82.29 % in 15295 seconds +82.57 % in 15307 seconds +82.86 % in 15319 seconds +83.05 % in 15329 seconds +83.24 % in 15340 seconds +83.43 % in 15350 seconds +83.62 % in 15362 seconds +83.71 % in 15381 seconds +83.81 % in 15407 seconds +83.90 % in 15422 seconds +84.19 % in 15434 seconds +84.38 % in 15444 seconds +84.57 % in 15461 seconds +84.67 % in 15476 seconds +84.76 % in 15494 seconds +84.86 % in 15504 seconds +84.95 % in 15526 seconds +85.05 % in 15556 seconds +85.14 % in 15579 seconds +85.43 % in 15589 seconds +85.71 % in 15600 seconds +86.00 % in 15614 seconds +86.29 % in 15627 seconds +86.57 % in 15641 seconds +86.76 % in 15651 seconds +86.95 % in 15662 seconds +87.24 % in 15674 seconds +87.33 % in 15720 seconds +87.43 % in 15769 seconds +87.52 % in 15780 seconds +87.62 % in 15809 seconds +87.71 % in 15821 seconds +87.81 % in 15850 seconds +87.90 % in 15862 seconds +88.00 % in 15882 seconds +88.10 % in 15900 seconds +88.19 % in 15931 seconds +88.29 % in 15961 seconds +88.38 % in 15994 seconds +88.48 % in 16010 seconds +88.76 % in 16020 seconds +89.05 % in 16032 seconds +89.33 % in 16042 seconds +89.62 % in 16054 seconds +89.90 % in 16067 seconds +90.19 % in 16080 seconds 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16680 seconds +97.52 % in 16692 seconds +97.71 % in 16703 seconds +97.81 % in 16721 seconds +97.90 % in 16736 seconds +98.00 % in 16750 seconds +98.10 % in 16787 seconds +98.19 % in 16810 seconds +98.29 % in 16824 seconds +98.57 % in 16835 seconds +98.86 % in 16848 seconds +99.05 % in 16858 seconds +99.24 % in 16868 seconds +99.43 % in 16880 seconds +99.62 % in 16890 seconds +99.81 % in 16901 seconds + 0.10 % in 26 seconds + 0.19 % in 41 seconds + 0.29 % in 51 seconds + 0.38 % in 76 seconds + 0.48 % in 93 seconds + 0.57 % in 112 seconds + 0.67 % in 154 seconds + 0.76 % in 181 seconds + 0.86 % in 224 seconds + 0.95 % in 249 seconds + 1.05 % in 273 seconds + 1.14 % in 309 seconds + 1.24 % in 341 seconds + 1.33 % in 355 seconds + 1.52 % in 385 seconds + 1.62 % in 420 seconds + 1.71 % in 447 seconds + 1.81 % in 478 seconds + 1.90 % in 512 seconds + 2.00 % in 524 seconds + 2.10 % in 541 seconds + 2.19 % in 563 seconds + 2.29 % in 579 seconds + 2.38 % in 607 seconds + 2.57 % in 636 seconds + 2.67 % in 673 seconds + 2.76 % in 705 seconds + 2.86 % in 735 seconds + 2.95 % in 772 seconds + 3.05 % in 801 seconds + 3.14 % in 834 seconds + 3.24 % in 846 seconds + 3.33 % in 877 seconds + 3.43 % in 892 seconds + 3.52 % in 916 seconds + 3.62 % in 941 seconds + 3.71 % in 968 seconds + 3.81 % in 984 seconds + 4.00 % in 1019 seconds + 4.10 % in 1049 seconds + 4.19 % in 1080 seconds + 4.29 % in 1114 seconds + 4.38 % in 1151 seconds + 4.48 % in 1169 seconds + 4.57 % in 1186 seconds + 4.67 % in 1212 seconds + 4.76 % in 1241 seconds + 4.86 % in 1274 seconds + 4.95 % in 1296 seconds + 5.05 % in 1318 seconds + 5.14 % in 1340 seconds + 5.24 % in 1367 seconds + 5.33 % in 1396 seconds + 5.43 % in 1420 seconds + 5.52 % in 1447 seconds + 5.62 % in 1478 seconds + 5.71 % in 1509 seconds + 5.81 % in 1533 seconds + 5.90 % in 1559 seconds + 6.00 % in 1588 seconds + 6.10 % in 1621 seconds + 6.19 % in 1651 seconds + 6.29 % in 1679 seconds + 6.38 % in 1705 seconds + 6.48 % in 1738 seconds + 6.57 % in 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+49.81 % in 11960 seconds +50.10 % in 11991 seconds +50.19 % in 12003 seconds +50.29 % in 12020 seconds +50.48 % in 12058 seconds +50.57 % in 12077 seconds +50.67 % in 12101 seconds +50.76 % in 12134 seconds +50.95 % in 12146 seconds +51.24 % in 12156 seconds +51.52 % in 12167 seconds +51.81 % in 12180 seconds +52.10 % in 12194 seconds +52.29 % in 12215 seconds +52.48 % in 12237 seconds +52.57 % in 12252 seconds +52.76 % in 12275 seconds +52.86 % in 12306 seconds +52.95 % in 12337 seconds +53.05 % in 12359 seconds +53.14 % in 12388 seconds +53.43 % in 12399 seconds +53.71 % in 12411 seconds +54.00 % in 12424 seconds +54.29 % in 12438 seconds +54.48 % in 12448 seconds +54.67 % in 12458 seconds +54.86 % in 12468 seconds +55.05 % in 12479 seconds +55.14 % in 12491 seconds +55.24 % in 12503 seconds +55.33 % in 12527 seconds +55.43 % in 12538 seconds +55.52 % in 12550 seconds +55.62 % in 12576 seconds +55.71 % in 12605 seconds +55.81 % in 12635 seconds +55.90 % in 12646 seconds +56.19 % in 12657 seconds +56.48 % in 12667 seconds +56.76 % in 12679 seconds +57.05 % in 12693 seconds +57.33 % in 12706 seconds +57.43 % in 12721 seconds +57.52 % in 12747 seconds +57.62 % in 12761 seconds +57.71 % in 12785 seconds +57.81 % in 12798 seconds +57.90 % in 12830 seconds +58.00 % in 12855 seconds +58.29 % in 12865 seconds +58.57 % in 12876 seconds +58.86 % in 12889 seconds +59.14 % in 12903 seconds +59.33 % in 12913 seconds +59.43 % in 12929 seconds +59.52 % in 12941 seconds +59.62 % in 12960 seconds +59.81 % in 12985 seconds +59.90 % in 13005 seconds +60.00 % in 13037 seconds +60.10 % in 13065 seconds +60.19 % in 13092 seconds +60.29 % in 13109 seconds +60.57 % in 13121 seconds +60.86 % in 13132 seconds +61.14 % in 13144 seconds +61.33 % in 13154 seconds +61.62 % in 13168 seconds +61.81 % in 13178 seconds +62.00 % in 13190 seconds +62.19 % in 13201 seconds +62.38 % in 13213 seconds +62.57 % in 13224 seconds +62.76 % in 13272 seconds +62.86 % in 13324 seconds +62.95 % in 13369 seconds +63.05 % in 13416 seconds +63.14 % in 13444 seconds diff --git a/imidazole/cc-pvdz/imidazole.localized.nofci.out b/imidazole/cc-pvdz/imidazole.localized.nofci.out index 6dc074e..fd79d97 100644 --- a/imidazole/cc-pvdz/imidazole.localized.nofci.out +++ b/imidazole/cc-pvdz/imidazole.localized.nofci.out @@ -3360,3 +3360,111 @@ Iter Energy S^2 Residual 85 -225.5648805641 0.180E-03 0.5824659986 0.0092663935 874.2772 91 -225.5648793782 0.171E-03 0.5823544557 0.0092677648 876.3872 93 -225.5648268310 0.171E-03 0.5818749297 0.0092617509 906.9417 + 100 -225.5647929186 0.162E-03 0.5815463825 0.0092577889 926.8202 + 105 -225.5648002455 0.152E-03 0.5814711502 0.0092603987 941.1622 + 109 -225.5648117084 0.147E-03 0.5816273009 0.0092611496 950.0569 + 112 -225.5647782721 0.143E-03 0.5813339816 0.0092571220 954.5482 + 113 -225.5647940000 0.142E-03 0.5815339424 0.0092582676 974.7202 + 120 -225.5647600493 0.137E-03 0.5810854774 0.0092562505 1001.5317 + 123 -225.5647492021 0.134E-03 0.5810274679 0.0092544556 1003.9626 + 126 -225.5647377217 0.131E-03 0.5808866027 0.0092533437 1031.2987 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.782116 GB ] [ VIRT MEM : 38.738045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3595.377423 s ] [ CPU TIME: 208383.106814 s ] <<<<< .. + +* Number of generators 1310600 + +.. >>>>> [ RES MEM : 15.782116 GB ] [ VIRT MEM : 38.738045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3595.380549 s ] [ CPU TIME: 208383.109874 s ] <<<<< .. + +* Number of selectors 1310600 +* 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 0.9018165524387906 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.49249419 +# PT2 -0.07220629 0.00012498 +# rPT2 -0.07154451 0.00012383 +# +# E+PT2 -225.56470048 0.00012498 +# E+rPT2 -225.56403870 0.00012383 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.483956241211753E-003 + E = -225.492494191594 + Variance = 0.580488654357463 + PT norm = 9.617621015236777E-002 + PT2 = -7.220628654030448E-002 + rPT2 = -7.154450959954080E-002 + E+PT2 = -225.564700478134 +/- 1.249761995445133E-004 + E+rPT2 = -225.564038701193 +/- 1.238307817288959E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.038361569216 + Vee = 238.805949000261 + Vecp = 0.000000000000000E+000 + T = 225.235568656298 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0734 -225.60287288 + -0.0765 -225.61500545 + -0.0820 -225.61736023 + -0.0908 -225.61815526 + -0.1041 -225.61506569 + -0.1231 -225.61118604 + -0.1498 -225.60694977 + =========== =================== + +* Number of unique beta determinants 356727 +* Number of unique alpha determinants 346611 + +.. >>>>> [ RES MEM : 15.421356 GB ] [ VIRT MEM : 38.658436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3701.347616 s ] [ CPU TIME: 215038.142519 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) 4.530514001846313 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== diff --git a/imidazole/cc-pvdz/slurm-500149.out b/imidazole/cc-pvdz/slurm-500149.out index 07c7525..9e9b9a2 100644 --- a/imidazole/cc-pvdz/slurm-500149.out +++ b/imidazole/cc-pvdz/slurm-500149.out @@ -7553,3 +7553,30 @@ Virtual orbitals after localization : Average : 3.66094213049; Median : 2.92387 6.21 % in 899 seconds 6.24 % in 909 seconds 6.28 % in 919 seconds + 6.31 % in 929 seconds + 6.36 % in 939 seconds + 6.40 % in 949 seconds + 6.43 % in 959 seconds + 6.45 % in 969 seconds + 6.52 % in 980 seconds + 6.57 % in 990 seconds + 6.58 % in 1000 seconds + 6.59 % in 1010 seconds + 6.60 % in 1038 seconds + 1.49 % in 8 seconds + 8.96 % in 23 seconds +11.94 % in 34 seconds +22.39 % in 44 seconds +34.33 % in 54 seconds +49.25 % in 64 seconds +62.69 % in 74 seconds +79.10 % in 84 seconds +95.52 % in 94 seconds + 1.49 % in 8 seconds + 7.46 % in 18 seconds +10.45 % in 30 seconds +17.91 % in 41 seconds +29.85 % in 51 seconds +43.28 % in 61 seconds +58.21 % in 71 seconds +73.13 % in 81 seconds diff --git a/pyrazine/cc-pvdz/slurm-493750.out b/pyrazine/cc-pvdz/slurm-493750.out index c4341ab..bcc6605 100644 --- a/pyrazine/cc-pvdz/slurm-493750.out +++ b/pyrazine/cc-pvdz/slurm-493750.out @@ -40521,3 +40521,970 @@ 3.41 % in 20772 seconds 3.43 % in 21496 seconds 3.46 % in 22215 seconds + 3.48 % in 22936 seconds + 3.50 % in 23653 seconds + 3.53 % in 24369 seconds + 3.55 % in 25089 seconds + 3.57 % in 25806 seconds + 3.60 % in 26528 seconds + 3.62 % in 27240 seconds + 3.65 % in 27959 seconds + 3.67 % in 28678 seconds + 3.69 % in 29396 seconds + 3.72 % in 30114 seconds + 3.74 % in 30832 seconds + 3.77 % in 31549 seconds + 3.79 % in 32267 seconds + 3.81 % in 32981 seconds + 3.84 % in 33694 seconds + 3.86 % in 34415 seconds + 3.88 % in 35137 seconds + 3.91 % in 35847 seconds + 3.93 % in 36565 seconds + 3.96 % in 37283 seconds + 3.98 % in 38000 seconds + 4.00 % in 38719 seconds + 4.03 % in 39438 seconds + 4.05 % in 40156 seconds + 4.08 % in 40880 seconds + 4.10 % in 41602 seconds + 4.12 % in 42319 seconds + 4.15 % in 43043 seconds + 4.17 % in 43758 seconds + 4.19 % in 44473 seconds + 4.22 % in 45187 seconds + 4.24 % in 45903 seconds + 4.27 % in 46616 seconds + 4.29 % in 47334 seconds + 4.31 % in 48052 seconds + 4.34 % in 48770 seconds + 4.36 % in 49485 seconds + 4.39 % in 50200 seconds + 4.41 % in 50912 seconds + 4.43 % in 51628 seconds + 4.46 % in 51864 seconds + 4.48 % in 51976 seconds + 4.50 % in 52082 seconds + 4.53 % in 52181 seconds + 4.55 % in 52217 seconds + 4.58 % in 52230 seconds + 4.60 % in 52242 seconds + 4.62 % in 52253 seconds + 4.65 % in 52263 seconds + 4.67 % in 52282 seconds + 4.69 % in 52292 seconds + 4.72 % in 52302 seconds + 4.74 % in 52313 seconds + 4.77 % in 52373 seconds + 4.79 % in 52526 seconds + 4.81 % in 52678 seconds + 4.84 % in 52827 seconds + 4.86 % in 52979 seconds + 4.89 % in 53133 seconds + 4.91 % in 53281 seconds + 4.93 % in 53337 seconds + 4.96 % in 53347 seconds + 5.00 % in 53363 seconds + 5.05 % in 53379 seconds + 5.10 % in 53443 seconds + 5.12 % in 53589 seconds + 5.15 % in 53741 seconds + 5.17 % in 53890 seconds + 5.20 % in 54035 seconds + 5.22 % in 54083 seconds + 5.27 % in 54099 seconds + 5.31 % in 54115 seconds + 5.36 % in 54240 seconds + 5.39 % in 54385 seconds + 5.41 % in 54532 seconds + 5.43 % in 54673 seconds + 5.46 % in 54799 seconds + 5.48 % in 54810 seconds + 5.53 % in 54929 seconds + 5.55 % in 55010 seconds + 5.60 % in 55117 seconds + 5.65 % in 55206 seconds + 5.67 % in 55256 seconds + 5.70 % in 55308 seconds + 5.72 % in 55445 seconds + 5.74 % in 55466 seconds + 5.77 % in 55583 seconds + 5.82 % in 55716 seconds + 5.84 % in 55859 seconds + 5.86 % in 55909 seconds + 5.89 % in 56007 seconds + 5.91 % in 56086 seconds + 5.93 % in 56142 seconds + 5.96 % in 56280 seconds + 5.98 % in 56420 seconds + 6.01 % in 56561 seconds + 6.03 % in 56636 seconds + 6.05 % in 56768 seconds + 6.08 % in 56870 seconds + 6.10 % in 56999 seconds + 6.12 % in 57128 seconds + 6.15 % in 57227 seconds + 6.17 % in 57357 seconds + 6.20 % in 57397 seconds + 6.22 % in 57409 seconds + 6.24 % in 57419 seconds + 6.29 % in 57433 seconds + 6.34 % in 57448 seconds + 6.36 % in 57524 seconds + 6.39 % in 57667 seconds + 6.41 % in 57810 seconds + 6.43 % in 57955 seconds + 6.46 % in 58026 seconds + 6.48 % in 58036 seconds + 6.51 % in 58046 seconds + 6.55 % in 58064 seconds + 6.60 % in 58082 seconds + 6.65 % in 58156 seconds + 6.67 % in 58297 seconds + 6.70 % in 58443 seconds + 6.72 % in 58591 seconds + 6.74 % in 58738 seconds + 6.77 % in 58885 seconds + 6.79 % in 58949 seconds + 6.84 % in 58963 seconds + 6.89 % in 58977 seconds + 6.91 % in 59069 seconds + 6.94 % in 59207 seconds + 6.96 % in 59341 seconds + 6.98 % in 59481 seconds + 7.01 % in 59523 seconds + 7.03 % in 59557 seconds + 7.05 % in 59609 seconds + 7.10 % in 59747 seconds + 7.13 % in 59808 seconds + 7.15 % in 59842 seconds + 7.17 % in 59937 seconds + 7.20 % in 59979 seconds + 7.22 % in 60085 seconds + 7.24 % in 60127 seconds + 7.27 % in 60242 seconds + 7.29 % in 60291 seconds + 7.32 % in 60430 seconds + 7.34 % in 60485 seconds + 7.36 % in 60603 seconds + 7.39 % in 60653 seconds + 7.41 % in 60790 seconds + 7.44 % in 60928 seconds + 7.46 % in 61003 seconds + 7.48 % in 61114 seconds + 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108172 seconds +33.06 % in 108299 seconds +33.08 % in 108405 seconds +33.10 % in 108510 seconds +33.13 % in 108608 seconds +33.15 % in 108728 seconds +33.17 % in 108846 seconds +33.20 % in 108946 seconds +33.22 % in 109046 seconds +33.25 % in 109066 seconds +33.27 % in 109078 seconds +33.32 % in 109096 seconds +33.37 % in 109112 seconds +33.39 % in 109122 seconds +33.44 % in 109142 seconds +33.48 % in 109157 seconds +33.53 % in 109173 seconds diff --git a/pyrrole/cc-pvdz/pyrrole.nofci.out b/pyrrole/cc-pvdz/pyrrole.nofci.out index 691ad99..f6a48a8 100644 --- a/pyrrole/cc-pvdz/pyrrole.nofci.out +++ b/pyrrole/cc-pvdz/pyrrole.nofci.out @@ -4736,3 +4736,5 @@ Iter Energy S^2 Residual 5 -209.4721661663 0.009680 0.235E-06 6 -209.4721666723 0.009682 0.371E-07 7 -209.4721667892 0.009681 0.657E-08 + 8 -209.4721668111 0.009681 0.115E-08 + 9 -209.4721668145 0.009680 0.202E-09 diff --git a/pyrrole/cc-pvdz/slurm-494951.out b/pyrrole/cc-pvdz/slurm-494951.out index 9120661..5152ec8 100644 --- a/pyrrole/cc-pvdz/slurm-494951.out +++ b/pyrrole/cc-pvdz/slurm-494951.out @@ -28642,3 +28642,3074 @@ 47.69 % in 26829 seconds 47.83 % in 26839 seconds 47.93 % in 26854 seconds +48.02 % in 26864 seconds +48.12 % in 26875 seconds +48.21 % in 26903 seconds +48.26 % in 26926 seconds +48.31 % in 26956 seconds +48.36 % in 26988 seconds +48.40 % in 27020 seconds +48.45 % in 27039 seconds +48.50 % in 27083 seconds +48.55 % in 27114 seconds +48.59 % in 27150 seconds +48.64 % in 27191 seconds +48.69 % in 27231 seconds +48.74 % in 27255 seconds +48.83 % in 27267 seconds +48.93 % in 27277 seconds +49.07 % in 27290 seconds +49.17 % in 27300 seconds +49.31 % in 27314 seconds +49.45 % in 27327 seconds +49.60 % in 27340 seconds +49.69 % in 27350 seconds +49.83 % in 27364 seconds +49.98 % in 27377 seconds +50.07 % in 27388 seconds +50.17 % in 27398 seconds +50.31 % in 27412 seconds +50.40 % in 27423 seconds +50.55 % in 27436 seconds +50.64 % in 27482 seconds +50.69 % in 27496 seconds +50.74 % in 27534 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2441 seconds + 3.19 % in 2481 seconds + 3.24 % in 2518 seconds + 3.29 % in 2659 seconds + 3.34 % in 2938 seconds + 3.38 % in 3213 seconds + 3.43 % in 3494 seconds + 3.48 % in 3774 seconds + 3.53 % in 4055 seconds + 3.57 % in 4334 seconds + 3.62 % in 4616 seconds + 3.67 % in 4896 seconds + 3.72 % in 5170 seconds + 3.77 % in 5455 seconds + 3.81 % in 5736 seconds + 3.86 % in 6010 seconds diff --git a/tetrazine/cc-pvdz/tetrazine.nofci.out b/tetrazine/cc-pvdz/tetrazine.nofci.out index 2a4b5a3..23d3b40 100644 --- a/tetrazine/cc-pvdz/tetrazine.nofci.out +++ b/tetrazine/cc-pvdz/tetrazine.nofci.out @@ -4805,3 +4805,22 @@ Extrapolated energies * Number of unique beta determinants 5136993 * Number of unique alpha determinants 5227036 + +.. >>>>> [ RES MEM : 45.002499 GB ] [ VIRT MEM : 58.799587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240010.537172 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83864684 +* Number of threads for diagonalization 72 +* Memory(Gb) 126.6632247455418 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.4039972836 0.011902 0.167E-02 + 2 -295.4126822156 0.014267 0.169E-03 diff --git a/thiophene/cc-pvdz/slurm-496706.out b/thiophene/cc-pvdz/slurm-496706.out index 64722b6..f24c352 100644 --- a/thiophene/cc-pvdz/slurm-496706.out +++ b/thiophene/cc-pvdz/slurm-496706.out @@ -21546,3 +21546,2840 @@ 2.91 % in 2267 seconds 2.96 % in 2303 seconds 3.01 % in 2339 seconds + 3.05 % in 2375 seconds + 3.10 % in 2562 seconds + 3.15 % in 2833 seconds + 3.20 % in 3100 seconds + 3.24 % in 3369 seconds + 3.29 % in 3635 seconds + 3.34 % in 3903 seconds + 3.39 % in 4179 seconds + 3.44 % in 4453 seconds + 3.48 % in 4720 seconds + 3.53 % in 4986 seconds + 3.58 % in 5253 seconds + 3.63 % in 5524 seconds + 3.67 % in 5801 seconds + 3.72 % in 6075 seconds + 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18032 seconds +23.90 % in 18043 seconds +24.00 % in 18053 seconds +24.05 % in 18093 seconds +24.14 % in 18121 seconds +24.24 % in 18157 seconds +24.33 % in 18197 seconds +24.38 % in 18218 seconds +24.43 % in 18235 seconds +24.52 % in 18289 seconds +24.57 % in 18312 seconds +24.67 % in 18368 seconds diff --git a/thiophene/cc-pvdz/thiophene.nofci.out b/thiophene/cc-pvdz/thiophene.nofci.out index 87535f1..3396d34 100644 --- a/thiophene/cc-pvdz/thiophene.nofci.out +++ b/thiophene/cc-pvdz/thiophene.nofci.out @@ -4825,3 +4825,5 @@ Davidson Diagonalization Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.9285033167 0.010324 0.151E-02 + 2 -551.9347443222 0.012012 0.138E-03 + 3 -551.9349137271 0.012083 0.234E-04 diff --git a/triazine/cc-pvdz/slurm-496708.out b/triazine/cc-pvdz/slurm-496708.out index 8248f14..f0302ed 100644 --- a/triazine/cc-pvdz/slurm-496708.out +++ b/triazine/cc-pvdz/slurm-496708.out @@ -20127,3 +20127,3704 @@ 1.47 % in 29179 seconds 1.47 % in 29190 seconds 1.47 % in 29200 seconds + 1.47 % in 29210 seconds + 1.47 % in 29220 seconds + 1.48 % in 29230 seconds + 1.48 % in 29240 seconds + 1.48 % in 29250 seconds + 1.48 % in 29261 seconds + 1.48 % in 29273 seconds + 1.48 % in 29283 seconds + 1.48 % in 29295 seconds + 1.48 % in 29308 seconds + 1.48 % in 29319 seconds + 1.48 % in 29329 seconds + 1.48 % in 29339 seconds + 1.48 % in 29349 seconds + 1.48 % in 29359 seconds + 1.48 % in 29369 seconds + 1.48 % in 29379 seconds + 1.48 % in 29389 seconds + 1.48 % in 29399 seconds + 1.48 % in 29409 seconds + 1.48 % in 29419 seconds + 1.48 % in 29429 seconds + 1.48 % in 29439 seconds + 1.48 % in 29449 seconds + 1.48 % in 29459 seconds + 1.48 % in 29469 seconds + 1.49 % in 29479 seconds + 1.49 % in 29489 seconds + 1.49 % in 29499 seconds + 1.49 % in 29509 seconds + 1.49 % in 29519 seconds + 1.49 % in 29529 seconds + 1.49 % in 29540 seconds + 1.49 % in 29550 seconds + 1.49 % in 29560 seconds + 1.49 % in 29606 seconds + 1.49 % in 29621 seconds 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+37.59 % in 26102 seconds +37.64 % in 26133 seconds +37.68 % in 26181 seconds +37.73 % in 26222 seconds +37.78 % in 26263 seconds +37.83 % in 26308 seconds +37.88 % in 26350 seconds +37.92 % in 26385 seconds +38.02 % in 26398 seconds +38.11 % in 26409 seconds +38.21 % in 26421 seconds +38.30 % in 26432 seconds +38.40 % in 26442 seconds diff --git a/triazine/cc-pvdz/triazine.nofci.out b/triazine/cc-pvdz/triazine.nofci.out index a701012..a8166fc 100644 --- a/triazine/cc-pvdz/triazine.nofci.out +++ b/triazine/cc-pvdz/triazine.nofci.out @@ -4618,3 +4618,200 @@ Iter Energy S^2 Residual 49 -279.6025369194 0.551E-03 0.8319996992 0.0237924308 28135.2334 50 -279.6025042057 0.545E-03 0.8318195592 0.0237851472 28548.8913 51 -279.6025874162 0.540E-03 0.8325535407 0.0237938795 28937.3144 + 52 -279.6024828053 0.540E-03 0.8319262754 0.0237754265 29262.1146 + 53 -279.6023696168 0.530E-03 0.8312216971 0.0237583003 29353.5210 + 54 -279.6024893518 0.534E-03 0.8319672137 0.0237776925 29680.0898 + 55 -279.6024905522 0.524E-03 0.8320388583 0.0237757331 29926.4203 + 56 -279.6023997015 0.523E-03 0.8314060392 0.0237632348 30188.5093 + 58 -279.6024175621 0.510E-03 0.8312226810 0.0237746898 30508.8595 + 59 -279.6024763544 0.505E-03 0.8317325995 0.0237815675 30694.0053 + 60 -279.6024623661 0.496E-03 0.8316921900 0.0237782730 30800.1883 + 61 -279.6023649056 0.497E-03 0.8311827204 0.0237592994 31307.3307 + 63 -279.6024374386 0.484E-03 0.8313710774 0.0237777795 31547.8140 + 64 -279.6023316852 0.488E-03 0.8305540414 0.0237638964 31823.3936 + 65 -279.6022848384 0.483E-03 0.8302994988 0.0237559893 31828.8634 + 67 -279.6023234051 0.483E-03 0.8306377758 0.0237586751 32220.9663 + 68 -279.6023807700 0.479E-03 0.8310639889 0.0237665937 32337.7217 + 69 -279.6023818877 0.472E-03 0.8309848321 0.0237687958 32629.9159 + 70 -279.6023522022 0.467E-03 0.8306957452 0.0237659772 32782.0106 + 71 -279.6022566977 0.470E-03 0.8301125192 0.0237500390 33069.2237 + 72 -279.6022597360 0.463E-03 0.8299523052 0.0237550225 33250.5653 + 74 -279.6022460582 0.453E-03 0.8298207669 0.0237538263 33695.6213 + 75 -279.6021951251 0.450E-03 0.8295643028 0.0237436601 33883.9704 + 76 -279.6022090288 0.444E-03 0.8297357298 0.0237448545 33980.1883 + 77 -279.6022146552 0.438E-03 0.8297257520 0.0237461591 34361.3519 + 78 -279.6022460298 0.434E-03 0.8299571697 0.0237505284 34635.8182 + 79 -279.6022153404 0.429E-03 0.8297544717 0.0237458015 34860.8763 + 80 -279.6022503304 0.425E-03 0.8300786456 0.0237488095 35025.2125 + 81 -279.6022225220 0.419E-03 0.8300297868 0.0237409734 35418.2434 + 82 -279.6022478752 0.415E-03 0.8302113789 0.0237447759 35463.7536 + 83 -279.6022098206 0.411E-03 0.8297883627 0.0237424312 35697.5454 + 84 -279.6021817736 0.408E-03 0.8295281479 0.0237396781 35766.0377 + 85 -279.6021404852 0.405E-03 0.8291218050 0.0237366011 35947.5553 + 86 -279.6021770211 0.402E-03 0.8293246628 0.0237433286 36238.7713 + 87 -279.6020828411 0.408E-03 0.8286149305 0.0237306220 36540.6993 + 88 -279.6020582996 0.404E-03 0.8284710924 0.0237269556 36742.6333 + 89 -279.6020932393 0.401E-03 0.8285367827 0.0237368103 36751.1823 + 90 -279.6020677907 0.389E-03 0.8282656352 0.0237370294 37020.3166 + 91 -279.6020553089 0.385E-03 0.8283326861 0.0237319848 37206.3336 + 92 -279.6019930379 0.385E-03 0.8279335367 0.0237214306 37376.0463 + 93 -279.6019630145 0.382E-03 0.8277888777 0.0237147208 37556.9758 + 94 -279.6020184168 0.382E-03 0.8281519819 0.0237235035 37799.2520 + 95 -279.6020058503 0.379E-03 0.8281331338 0.0237202496 37936.1734 + 96 -279.6019949960 0.375E-03 0.8280736256 0.0237177930 37992.6886 + 97 -279.6019785840 0.371E-03 0.8279611599 0.0237163727 38206.4333 + 98 -279.6020025531 0.368E-03 0.8279898069 0.0237234062 38535.4023 + 101 -279.6019262960 0.360E-03 0.8274941989 0.0237117518 38723.9332 + 103 -279.6020022077 0.355E-03 0.8280510153 0.0237224070 38968.0173 + 104 -279.6020861750 0.362E-03 0.8285456582 0.0237378673 39322.2356 + 105 -279.6020603442 0.359E-03 0.8283321338 0.0237344429 39563.2774 + 106 -279.6020415555 0.356E-03 0.8282160733 0.0237320263 39772.9087 + 108 -279.6019840970 0.352E-03 0.8278775558 0.0237218768 39947.6074 + 110 -279.6019517339 0.350E-03 0.8277921636 0.0237136937 40018.3620 + 111 -279.6019512561 0.346E-03 0.8279181496 0.0237104703 40289.2445 + 112 -279.6020370426 0.354E-03 0.8284173655 0.0237253236 40566.8421 + 113 -279.6019911643 0.354E-03 0.8281500299 0.0237171329 40596.6883 + 114 -279.6020377013 0.354E-03 0.8284464320 0.0237241266 40835.8684 + 115 -279.6020223535 0.351E-03 0.8283777140 0.0237203475 41036.8903 + 116 -279.6020584040 0.350E-03 0.8287152204 0.0237234289 41211.3125 + 117 -279.6020826186 0.347E-03 0.8287936026 0.0237298408 41307.7773 + 118 -279.6020587969 0.345E-03 0.8287373189 0.0237237190 41320.2411 + 119 -279.6020169130 0.345E-03 0.8284207786 0.0237181951 41519.9880 + 120 -279.6020330564 0.342E-03 0.8286093353 0.0237188314 41724.6173 + 121 -279.6020837677 0.343E-03 0.8289467370 0.0237265662 41966.7540 + 123 -279.6020599914 0.339E-03 0.8287206283 0.0237253706 42327.6564 + 124 -279.6020510727 0.336E-03 0.8287368549 0.0237226544 42562.8466 + 125 -279.6020290467 0.334E-03 0.8286049263 0.0237193535 42852.3168 + 126 -279.6020491748 0.332E-03 0.8287540813 0.0237223318 43372.6639 + 128 -279.6020303429 0.324E-03 0.8285037039 0.0237225011 43551.9614 + 129 -279.6020411517 0.322E-03 0.8285396834 0.0237247992 43658.4984 + 131 -279.6020102109 0.318E-03 0.8283815589 0.0237191355 43757.6884 + 132 -279.6020143656 0.316E-03 0.8283835370 0.0237201634 43939.0703 + 133 -279.6019603610 0.318E-03 0.8280458388 0.0237108264 44011.5207 + 134 -279.6019251838 0.318E-03 0.8278158590 0.0237055593 44098.2553 + 135 -279.6018904799 0.317E-03 0.8276651324 0.0236982080 44311.0337 + 136 -279.6018898865 0.315E-03 0.8276273481 0.0236992460 44351.3604 + 137 -279.6019018456 0.313E-03 0.8276912789 0.0237016897 44538.4142 + 138 -279.6019032721 0.310E-03 0.8277923598 0.0237002655 44764.6867 + 139 -279.6019015583 0.305E-03 0.8277932983 0.0236992014 45024.4994 + 140 -279.6018877119 0.303E-03 0.8276778095 0.0236973476 45111.0488 + 141 -279.6018776945 0.301E-03 0.8276092490 0.0236957651 45145.8865 + 142 -279.6019071346 0.301E-03 0.8277297184 0.0237019911 45265.6686 + 143 -279.6018834009 0.299E-03 0.8275669703 0.0236989911 45558.7263 + 144 -279.6018578323 0.298E-03 0.8274457044 0.0236937931 45787.8864 + 145 -279.6018557699 0.296E-03 0.8274223859 0.0236942290 45922.8985 + 147 -279.6018345497 0.293E-03 0.8272331948 0.0236923108 46129.5523 + 148 -279.6018447187 0.290E-03 0.8270990990 0.0236991174 46350.9014 + 149 -279.6018321935 0.289E-03 0.8270081795 0.0236968570 46454.5593 + 150 -279.6018279143 0.287E-03 0.8269990367 0.0236960321 46723.5132 + 151 -279.6018266272 0.285E-03 0.8270220734 0.0236946390 46726.1202 + 152 -279.6018775524 0.288E-03 0.8274023983 0.0237013506 46999.7297 + 153 -279.6018874823 0.286E-03 0.8274973899 0.0237021640 47225.8134 + 154 -279.6018977517 0.284E-03 0.8275541950 0.0237046167 47367.5566 + 155 -279.6018745121 0.283E-03 0.8273446101 0.0237021704 47640.6648 + 156 -279.6018678851 0.282E-03 0.8272908199 0.0237013317 47913.8256 + 158 -279.6018642451 0.278E-03 0.8273186223 0.0236993533 48137.1574 + 159 -279.6018615363 0.274E-03 0.8273299758 0.0236982690 48149.4333 + 160 -279.6018484270 0.273E-03 0.8271670136 0.0236977540 48357.7818 + 161 -279.6018740648 0.273E-03 0.8273452509 0.0237014761 48477.2627 + 162 -279.6018784156 0.271E-03 0.8273901516 0.0237014974 48600.8904 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 30.598595 GB ] [ VIRT MEM : 35.326340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235912.971060 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41911738 + +.. >>>>> [ RES MEM : 30.598595 GB ] [ VIRT MEM : 35.326340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235913.137631 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41911738 +* 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 0.8488938971802823 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.46553645 +# PT2 -0.13634196 0.00027086 +# rPT2 -0.13318527 0.00026459 +# +# E+PT2 -279.60187842 0.00027086 +# E+rPT2 -279.59872173 0.00026459 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 8.956684648933150E-003 + E = -279.465536453352 + Variance = 0.827390151613531 + PT norm = 0.153952906348699 + PT2 = -0.136341962250028 + rPT2 = -0.133185271878450 + E+PT2 = -279.601878415602 +/- 2.708641181058569E-004 + E+rPT2 = -279.598721725230 +/- 2.645928708719157E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.43262508979 + Vee = 305.764456209512 + Vecp = 0.000000000000000E+000 + T = 279.094905872662 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1369 -279.62165196 + -0.1391 -279.62066643 + -0.1406 -279.62204544 + -0.1418 -279.62537404 + -0.1426 -279.63186639 + -0.1456 -279.63513519 + -0.1517 -279.63648762 + =========== =================== + +* Number of unique beta determinants 4645927 +* Number of unique alpha determinants 4697916 + +.. >>>>> [ RES MEM : 45.618713 GB ] [ VIRT MEM : 57.851578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 276851.786813 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886078 +* Number of threads for diagonalization 72 +* Memory(Gb) 125.1284949369729 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== ===========