From f8b215b84d9019a71e4421f419635a108330a200 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 16 Nov 2020 13:46:57 +0100 Subject: [PATCH] Update outputs --- pyrazine/cc-pvdz/slurm-493750.out | 733 ++++++++++++ pyridine/cc-pvdz/pyridine.nofci.out | 6 + pyridine/cc-pvdz/slurm-490268.out | 1374 ++++++++++++++++++++++ pyrimidine/cc-pvdz/pyrimidine.nofci.out | 32 + pyrimidine/cc-pvdz/slurm-490240.out | 1323 ++++++++++++++++++++++ pyrrole/cc-pvdz/pyrrole.nofci.out | 1 + pyrrole/cc-pvdz/slurm-494951.out | 421 +++++++ tetrazine/cc-pvdz/slurm-496707.out | 1330 ++++++++++++++++++++++ tetrazine/cc-pvdz/tetrazine.fci.out | 676 +++++++++++ thiophene/cc-pvdz/slurm-496706.out | 1314 +++++++++++++++++++++ thiophene/cc-pvdz/thiophene.nofci.out | 237 ++++ triazine/cc-pvdz/slurm-496708.out | 1380 +++++++++++++++++++++++ triazine/cc-pvdz/triazine.fci.out | 712 ++++++++++++ 13 files changed, 9539 insertions(+) diff --git a/pyrazine/cc-pvdz/slurm-493750.out b/pyrazine/cc-pvdz/slurm-493750.out index af5125e..f35a007 100644 --- a/pyrazine/cc-pvdz/slurm-493750.out +++ b/pyrazine/cc-pvdz/slurm-493750.out @@ -27505,3 +27505,736 @@ 23.87 % in 19220 seconds 23.92 % in 19255 seconds 23.96 % in 19300 seconds +24.01 % in 19341 seconds +24.06 % in 19380 seconds +24.11 % in 19421 seconds +24.15 % in 19463 seconds +24.20 % in 19488 seconds +24.30 % in 19500 seconds +24.44 % in 19514 seconds +24.54 % in 19524 seconds +24.63 % in 19534 seconds +24.77 % in 19548 seconds +24.87 % in 19558 seconds +25.01 % in 19572 seconds +25.11 % in 19583 seconds +25.25 % in 19597 seconds +25.35 % in 19608 seconds +25.44 % in 19618 seconds +25.54 % in 19630 seconds +25.63 % in 19640 seconds +25.73 % in 19652 seconds +25.77 % in 19670 seconds +25.82 % in 19686 seconds +25.87 % in 19699 seconds +25.92 % in 19715 seconds +26.01 % in 19741 seconds +26.06 % in 19793 seconds +26.11 % in 19817 seconds +26.20 % in 19875 seconds +26.25 % in 19890 seconds +26.30 % in 19911 seconds +26.35 % in 19960 seconds +26.39 % in 19989 seconds +26.44 % in 20010 seconds +26.49 % in 20058 seconds +26.54 % in 20087 seconds +26.58 % in 20125 seconds +26.63 % in 20165 seconds +26.68 % in 20205 seconds +26.73 % in 20250 seconds +26.77 % in 20291 seconds +26.82 % in 20316 seconds +26.92 % in 20326 seconds +27.01 % in 20336 seconds +27.11 % in 20346 seconds +27.25 % in 20360 seconds +27.39 % in 20375 seconds +27.54 % in 20390 seconds +27.68 % in 20405 seconds +27.82 % in 20420 seconds +27.97 % in 20435 seconds +28.06 % in 20447 seconds +28.16 % in 20457 seconds +28.25 % in 20467 seconds +28.35 % in 20481 seconds +28.39 % in 20500 seconds +28.49 % in 20534 seconds +28.59 % in 20560 seconds +28.63 % in 20584 seconds +28.68 % in 20611 seconds +28.73 % in 20626 seconds +28.78 % in 20664 seconds +28.82 % in 20683 seconds +28.87 % in 20708 seconds +28.92 % in 20721 seconds +28.97 % in 20770 seconds +29.01 % in 20808 seconds +29.06 % in 20838 seconds +29.11 % in 20887 seconds +29.16 % in 20914 seconds +29.20 % in 20961 seconds +29.25 % in 20995 seconds +29.30 % in 21040 seconds +29.35 % in 21081 seconds +29.39 % in 21126 seconds +29.44 % in 21170 seconds +29.49 % in 21185 seconds +29.59 % in 21196 seconds +29.68 % in 21206 seconds +29.78 % in 21216 seconds +29.92 % in 21230 seconds +30.01 % in 21240 seconds +30.11 % in 21250 seconds +30.20 % in 21260 seconds +30.30 % in 21270 seconds +30.40 % in 21282 seconds +30.49 % in 21292 seconds +30.59 % in 21304 seconds +30.68 % in 21314 seconds +30.78 % in 21324 seconds +30.87 % in 21335 seconds +30.97 % in 21347 seconds +31.01 % in 21362 seconds +31.06 % in 21374 seconds +31.11 % in 21389 seconds +31.16 % in 21404 seconds +31.21 % in 21430 seconds +31.25 % in 21440 seconds +31.30 % in 21469 seconds +31.35 % in 21508 seconds +31.40 % in 21528 seconds +31.44 % in 21552 seconds +31.49 % in 21568 seconds +31.54 % in 21614 seconds +31.59 % in 21633 seconds +31.63 % in 21683 seconds +31.68 % in 21715 seconds +31.73 % in 21758 seconds +31.78 % in 21790 seconds +31.82 % in 21836 seconds +31.87 % in 21872 seconds +31.92 % in 21914 seconds +31.97 % in 21952 seconds +32.06 % in 21963 seconds +32.21 % in 21977 seconds +32.35 % in 21990 seconds +32.44 % in 22000 seconds +32.54 % in 22010 seconds +32.63 % in 22020 seconds +32.73 % in 22031 seconds +32.83 % in 22041 seconds +32.92 % in 22053 seconds +33.02 % in 22064 seconds +33.16 % in 22080 seconds +33.30 % in 22095 seconds +33.40 % in 22106 seconds +33.54 % in 22121 seconds +33.59 % in 22139 seconds +33.64 % in 22152 seconds +33.68 % in 22170 seconds +33.73 % in 22182 seconds +33.78 % in 22192 seconds +33.83 % in 22226 seconds +33.87 % in 22248 seconds +33.92 % in 22269 seconds +33.97 % in 22305 seconds +34.02 % in 22326 seconds +34.06 % in 22342 seconds +34.11 % in 22386 seconds +34.16 % in 22402 seconds +34.21 % in 22439 seconds +34.25 % in 22468 seconds +34.30 % in 22518 seconds +34.35 % in 22549 seconds +34.40 % in 22590 seconds +34.44 % in 22625 seconds 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+82.71 % in 33588 seconds +82.80 % in 33598 seconds +82.90 % in 33608 seconds +82.99 % in 33619 seconds +83.09 % in 33629 seconds +83.18 % in 33640 seconds +83.28 % in 33652 seconds +83.37 % in 33662 seconds +83.47 % in 33674 seconds +83.56 % in 33687 seconds +83.66 % in 33701 seconds +83.71 % in 33722 seconds +83.75 % in 33750 seconds +83.80 % in 33774 seconds diff --git a/pyridine/cc-pvdz/pyridine.nofci.out b/pyridine/cc-pvdz/pyridine.nofci.out index bd59473..b73c748 100644 --- a/pyridine/cc-pvdz/pyridine.nofci.out +++ b/pyridine/cc-pvdz/pyridine.nofci.out @@ -4880,3 +4880,9 @@ Iter Energy S^2 Residual ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= + 3 -247.5649754638 0.343E-02 0.7340169828 0.0228357170 8108.3215 + 4 -247.5638025146 0.275E-02 0.7235487035 0.0227465444 10066.9762 + 5 -247.5636817551 0.208E-02 0.7239770763 0.0226769158 11914.1411 + 6 -247.5640427793 0.172E-02 0.7258532786 0.0227647541 13676.9342 + 7 -247.5646411707 0.157E-02 0.7291267937 0.0228854973 15435.9397 + 8 -247.5648350440 0.133E-02 0.7309472565 0.0229172084 17095.2202 diff --git a/pyridine/cc-pvdz/slurm-490268.out b/pyridine/cc-pvdz/slurm-490268.out index 66924a9..0d8b7f7 100644 --- a/pyridine/cc-pvdz/slurm-490268.out +++ b/pyridine/cc-pvdz/slurm-490268.out @@ -39753,3 +39753,1377 @@ 0.04 % in 3393 seconds 0.04 % in 3403 seconds 0.04 % in 3414 seconds + 0.04 % in 3427 seconds + 0.04 % in 3440 seconds + 0.04 % in 3450 seconds + 0.04 % in 3460 seconds + 0.04 % in 3470 seconds + 0.04 % in 3480 seconds + 0.04 % in 3490 seconds + 0.04 % in 3500 seconds + 0.04 % in 3510 seconds + 0.04 % in 3520 seconds + 0.04 % in 3530 seconds + 0.04 % in 3540 seconds + 0.04 % in 3552 seconds + 0.04 % in 3562 seconds + 0.04 % in 3572 seconds + 0.04 % in 3582 seconds + 0.04 % in 3592 seconds + 0.04 % in 3602 seconds + 0.04 % in 3613 seconds + 0.04 % in 3623 seconds + 0.04 % in 3633 seconds + 0.04 % in 3643 seconds + 0.04 % in 3654 seconds + 0.04 % in 3664 seconds + 0.04 % in 3674 seconds + 0.04 % in 3684 seconds + 0.04 % in 3694 seconds + 0.04 % in 3704 seconds + 0.04 % in 3718 seconds + 0.04 % in 3728 seconds + 0.04 % in 3738 seconds + 0.04 % in 3748 seconds + 0.04 % in 3758 seconds + 0.04 % in 3768 seconds + 0.04 % in 3778 seconds + 0.04 % in 3788 seconds + 0.04 % in 3798 seconds + 0.04 % in 3808 seconds + 0.04 % in 3822 seconds + 0.04 % in 3832 seconds + 0.04 % in 3842 seconds + 0.04 % in 3852 seconds + 0.04 % in 3864 seconds + 0.04 % in 3874 seconds + 0.04 % in 3884 seconds + 0.04 % in 3894 seconds + 0.04 % in 3904 seconds + 0.05 % in 3914 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seconds + 0.24 % in 17532 seconds + 0.24 % in 17542 seconds + 0.24 % in 17552 seconds + 0.24 % in 17562 seconds + 0.24 % in 17572 seconds + 0.24 % in 17582 seconds + 0.24 % in 17592 seconds + 0.24 % in 17602 seconds + 0.24 % in 17612 seconds + 0.24 % in 17622 seconds + 0.24 % in 17632 seconds + 0.24 % in 17642 seconds + 0.24 % in 17652 seconds + 0.24 % in 17662 seconds + 0.24 % in 17672 seconds + 0.24 % in 17682 seconds + 0.24 % in 17692 seconds + 0.24 % in 17703 seconds + 0.24 % in 17713 seconds + 0.24 % in 17723 seconds + 0.24 % in 17733 seconds + 0.24 % in 17743 seconds + 0.24 % in 17754 seconds + 0.24 % in 17764 seconds + 0.24 % in 17774 seconds + 0.24 % in 17786 seconds + 0.24 % in 17796 seconds + 0.24 % in 17806 seconds + 0.24 % in 17816 seconds + 0.24 % in 17826 seconds + 0.24 % in 17837 seconds + 0.24 % in 17847 seconds + 0.24 % in 17858 seconds + 0.24 % in 17868 seconds + 0.24 % in 17878 seconds + 0.24 % in 17888 seconds + 0.24 % in 17898 seconds diff --git a/pyrimidine/cc-pvdz/pyrimidine.nofci.out b/pyrimidine/cc-pvdz/pyrimidine.nofci.out index c24ae17..902b3e2 100644 --- a/pyrimidine/cc-pvdz/pyrimidine.nofci.out +++ b/pyrimidine/cc-pvdz/pyrimidine.nofci.out @@ -4995,3 +4995,35 @@ Iter Energy S^2 Residual 64 -263.5816966246 0.421E-03 0.7591122260 0.0226325340 63971.1219 65 -263.5816897391 0.414E-03 0.7592312961 0.0226290331 64147.8096 66 -263.5816699856 0.398E-03 0.7588351113 0.0226351321 64165.6095 + 67 -263.5816921937 0.393E-03 0.7590685455 0.0226361599 64543.5800 + 68 -263.5816602162 0.388E-03 0.7588805794 0.0226295458 65215.7819 + 69 -263.5816381223 0.383E-03 0.7588222925 0.0226232834 65884.7034 + 70 -263.5816321968 0.378E-03 0.7586215320 0.0226263382 66066.4459 + 71 -263.5816711264 0.375E-03 0.7588372911 0.0226341957 66911.8171 + 72 -263.5816665698 0.369E-03 0.7587740374 0.0226341622 67250.5900 + 73 -263.5816973301 0.369E-03 0.7590266176 0.0226361525 67460.8561 + 74 -263.5817115549 0.364E-03 0.7591516279 0.0226379596 68447.2989 + 75 -263.5817067929 0.359E-03 0.7591970057 0.0226346161 68745.8340 + 76 -263.5817554702 0.357E-03 0.7596740129 0.0226376795 69052.5910 + 77 -263.5817022590 0.357E-03 0.7592730515 0.0226300662 69878.9781 + 78 -263.5817482785 0.355E-03 0.7596789990 0.0226337588 70615.3389 + 79 -263.5817785237 0.352E-03 0.7599299534 0.0226375841 70955.2369 + 80 -263.5817116467 0.354E-03 0.7595274143 0.0226261552 71679.4581 + 81 -263.5816334927 0.358E-03 0.7590138462 0.0226144104 72008.6631 + 82 -263.5816332793 0.354E-03 0.7590106425 0.0226143812 72455.7519 + 83 -263.5816024316 0.351E-03 0.7587547332 0.0226108727 72617.3477 + 84 -263.5816433374 0.349E-03 0.7591758389 0.0226130861 73276.3778 + 85 -263.5816433730 0.339E-03 0.7590666080 0.0226173380 73631.8669 + 86 -263.5815722746 0.342E-03 0.7584247422 0.0226119823 74289.6628 + 87 -263.5816412889 0.345E-03 0.7588881967 0.0226217371 74894.5699 + 88 -263.5815499554 0.353E-03 0.7582367260 0.0226085915 75218.4991 + 89 -263.5815891113 0.352E-03 0.7583169793 0.0226195691 75356.5561 + 90 -263.5816141682 0.349E-03 0.7584821277 0.0226231578 75607.3357 + 91 -263.5815789799 0.347E-03 0.7582347682 0.0226179496 76492.3676 + 92 -263.5815430801 0.345E-03 0.7578937351 0.0226145659 76832.2533 + 93 -263.5815164648 0.342E-03 0.7576901935 0.0226111587 77273.7540 + 94 -263.5815327442 0.339E-03 0.7578166700 0.0226134289 77591.8111 + 95 -263.5815903952 0.335E-03 0.7582252383 0.0226202479 77628.5943 + 96 -263.5816268326 0.333E-03 0.7584752240 0.0226251354 77934.8580 + 97 -263.5815613154 0.336E-03 0.7579808430 0.0226171326 78563.2749 + 98 -263.5815229451 0.335E-03 0.7576259854 0.0226131602 78758.4232 diff --git a/pyrimidine/cc-pvdz/slurm-490240.out b/pyrimidine/cc-pvdz/slurm-490240.out index a2e431a..01ef1cd 100644 --- a/pyrimidine/cc-pvdz/slurm-490240.out +++ b/pyrimidine/cc-pvdz/slurm-490240.out @@ -44472,3 +44472,1326 @@ 0.83 % in 64576 seconds 0.83 % in 64587 seconds 0.83 % in 64597 seconds + 0.83 % in 64608 seconds + 0.83 % in 64618 seconds + 0.83 % in 64628 seconds + 0.83 % in 64638 seconds + 0.83 % in 64648 seconds + 0.83 % in 64658 seconds + 0.83 % in 64668 seconds + 0.83 % in 64678 seconds + 0.83 % in 64688 seconds + 0.83 % in 64698 seconds + 0.84 % in 64708 seconds + 0.84 % in 64718 seconds + 0.84 % in 64728 seconds + 0.84 % in 64738 seconds + 0.84 % in 64748 seconds + 0.84 % in 64758 seconds + 0.84 % in 64768 seconds + 0.84 % in 64778 seconds + 0.84 % in 64788 seconds + 0.84 % in 64798 seconds + 0.84 % in 64809 seconds + 0.84 % in 64822 seconds + 0.84 % in 64832 seconds + 0.84 % in 64842 seconds + 0.84 % in 64852 seconds + 0.84 % in 64862 seconds + 0.84 % in 64872 seconds + 0.84 % in 64882 seconds + 0.84 % in 64892 seconds + 0.84 % in 64903 seconds + 0.84 % in 64913 seconds + 0.84 % in 64923 seconds + 0.84 % in 64933 seconds + 0.84 % in 64943 seconds + 0.84 % in 64955 seconds + 0.84 % in 64965 seconds + 0.84 % in 64975 seconds + 0.84 % in 64985 seconds + 0.84 % in 64995 seconds + 0.84 % in 65006 seconds + 0.84 % in 65068 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seconds + 0.99 % in 78878 seconds + 0.99 % in 78888 seconds + 0.99 % in 78898 seconds + 0.99 % in 78908 seconds + 0.99 % in 78918 seconds + 0.99 % in 78928 seconds + 0.99 % in 78938 seconds + 0.99 % in 78948 seconds + 0.99 % in 78959 seconds + 0.99 % in 78969 seconds + 0.99 % in 78979 seconds + 0.99 % in 78989 seconds + 0.99 % in 78999 seconds + 1.00 % in 79009 seconds + 1.00 % in 79020 seconds + 1.00 % in 79052 seconds + 1.00 % in 79073 seconds diff --git a/pyrrole/cc-pvdz/pyrrole.nofci.out b/pyrrole/cc-pvdz/pyrrole.nofci.out index ef38703..9de30b0 100644 --- a/pyrrole/cc-pvdz/pyrrole.nofci.out +++ b/pyrrole/cc-pvdz/pyrrole.nofci.out @@ -4729,3 +4729,4 @@ Davidson Diagonalization ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== + 1 -209.4644735083 0.007068 0.155E-02 diff --git a/pyrrole/cc-pvdz/slurm-494951.out b/pyrrole/cc-pvdz/slurm-494951.out index d962719..586e5ad 100644 --- a/pyrrole/cc-pvdz/slurm-494951.out +++ b/pyrrole/cc-pvdz/slurm-494951.out @@ -20033,3 +20033,424 @@ 67.94 % in 31678 seconds 68.08 % in 31692 seconds 68.22 % in 31707 seconds +68.37 % in 31721 seconds +68.46 % in 31732 seconds +68.56 % in 31742 seconds +68.65 % in 31752 seconds +68.75 % in 31762 seconds +68.84 % in 31772 seconds +68.94 % in 31783 seconds +68.99 % in 31799 seconds +69.03 % in 31840 seconds +69.08 % in 31875 seconds +69.13 % in 31900 seconds +69.18 % in 31940 seconds +69.22 % in 31979 seconds +69.27 % in 32028 seconds +69.32 % in 32054 seconds +69.41 % in 32068 seconds +69.56 % in 32080 seconds +69.65 % in 32090 seconds +69.75 % in 32100 seconds +69.89 % in 32113 seconds +69.99 % in 32123 seconds +70.08 % in 32133 seconds +70.22 % in 32146 seconds +70.32 % in 32156 seconds +70.41 % in 32167 seconds +70.56 % in 32182 seconds +70.65 % in 32192 seconds +70.75 % in 32202 seconds +70.84 % in 32212 seconds +70.94 % in 32222 seconds +71.03 % in 32250 seconds +71.08 % in 32277 seconds +71.13 % in 32321 seconds 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seconds +98.90 % in 38212 seconds +99.05 % in 38226 seconds +99.14 % in 38236 seconds +99.24 % in 38246 seconds +99.33 % in 38256 seconds +99.43 % in 38266 seconds +99.52 % in 38276 seconds +99.62 % in 38287 seconds +99.71 % in 38298 seconds +99.81 % in 38310 seconds +99.95 % in 38320 seconds + 0.05 % in 64 seconds + 0.10 % in 103 seconds + 0.14 % in 144 seconds + 0.19 % in 188 seconds + 0.24 % in 229 seconds + 0.29 % in 272 seconds + 0.33 % in 306 seconds + 0.38 % in 344 seconds + 0.43 % in 384 seconds + 0.48 % in 425 seconds + 0.52 % in 466 seconds + 0.57 % in 512 seconds + 0.62 % in 558 seconds + 0.67 % in 598 seconds + 0.71 % in 641 seconds + 0.76 % in 687 seconds + 0.81 % in 731 seconds + 0.86 % in 773 seconds + 0.91 % in 812 seconds + 0.95 % in 852 seconds + 1.00 % in 892 seconds + 1.05 % in 934 seconds + 1.10 % in 980 seconds + 1.14 % in 1020 seconds + 1.19 % in 1064 seconds + 1.24 % in 1104 seconds + 1.29 % in 1144 seconds + 1.33 % in 1185 seconds + 1.38 % in 1226 seconds + 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3.33 % in 7815 seconds diff --git a/tetrazine/cc-pvdz/slurm-496707.out b/tetrazine/cc-pvdz/slurm-496707.out index 4857677..1b863a3 100644 --- a/tetrazine/cc-pvdz/slurm-496707.out +++ b/tetrazine/cc-pvdz/slurm-496707.out @@ -469,4 +469,1334 @@ 29.41 % in 11 seconds 2.94 % in 1 seconds 35.29 % in 11 seconds + 0.00 % in 7 seconds + 0.01 % in 17 seconds + 0.06 % in 27 seconds + 0.13 % in 37 seconds + 0.27 % in 48 seconds + 0.37 % in 58 seconds + 0.49 % in 68 seconds + 0.52 % in 78 seconds + 0.69 % in 88 seconds + 0.83 % in 98 seconds + 0.92 % in 108 seconds + 1.04 % in 118 seconds + 1.25 % in 129 seconds + 1.33 % in 139 seconds + 1.46 % in 149 seconds + 1.65 % in 159 seconds + 1.77 % in 170 seconds + 1.91 % in 180 seconds + 2.04 % in 190 seconds + 2.18 % in 200 seconds + 2.33 % in 210 seconds + 2.43 % in 221 seconds + 2.57 % in 231 seconds + 2.67 % in 241 seconds + 2.81 % in 251 seconds + 2.94 % in 261 seconds + 3.07 % in 271 seconds + 3.19 % in 281 seconds + 3.33 % in 291 seconds + 3.45 % in 302 seconds + 3.57 % in 312 seconds + 3.74 % in 323 seconds + 3.84 % in 333 seconds + 3.94 % in 343 seconds + 4.04 % in 353 seconds + 4.14 % in 363 seconds + 4.25 % in 373 seconds + 4.44 % in 383 seconds + 4.53 % in 393 seconds + 4.67 % in 404 seconds + 4.80 % in 414 seconds + 4.89 % in 424 seconds + 5.04 % in 434 seconds + 5.13 % in 444 seconds + 5.27 % in 454 seconds + 5.38 % in 466 seconds + 5.48 % in 476 seconds + 5.59 % in 486 seconds + 5.67 % in 496 seconds + 5.81 % in 506 seconds + 5.96 % in 517 seconds + 6.07 % in 527 seconds + 6.17 % in 537 seconds + 6.30 % in 547 seconds + 6.38 % in 557 seconds + 6.53 % in 567 seconds + 6.62 % in 577 seconds + 6.71 % in 587 seconds + 6.78 % in 597 seconds + 6.91 % in 607 seconds + 7.02 % in 618 seconds + 7.15 % in 628 seconds + 7.23 % in 640 seconds + 7.34 % in 650 seconds + 7.48 % in 661 seconds + 7.57 % in 671 seconds + 7.68 % in 681 seconds + 7.77 % in 691 seconds + 7.91 % in 701 seconds + 8.01 % in 711 seconds + 8.09 % in 722 seconds + 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125 seconds +73.68 % in 135 seconds +83.46 % in 145 seconds +92.48 % in 155 seconds + 0.75 % in 3 seconds + 3.76 % in 15 seconds + 4.51 % in 25 seconds + 5.26 % in 35 seconds + 8.27 % in 45 seconds +11.28 % in 55 seconds +15.79 % in 66 seconds +21.80 % in 76 seconds +29.32 % in 86 seconds +38.35 % in 96 seconds +47.37 % in 106 seconds +57.14 % in 116 seconds +66.92 % in 126 seconds +75.94 % in 136 seconds +84.96 % in 146 seconds +93.98 % in 156 seconds + 0.75 % in 3 seconds + 3.76 % in 15 seconds + 4.51 % in 25 seconds + 5.26 % in 35 seconds + 8.27 % in 46 seconds +11.28 % in 56 seconds +15.79 % in 66 seconds +21.80 % in 76 seconds +29.32 % in 86 seconds +37.59 % in 96 seconds +46.62 % in 106 seconds +56.39 % in 116 seconds +66.17 % in 126 seconds +75.94 % in 136 seconds +84.96 % in 146 seconds +93.98 % in 157 seconds + 0.75 % in 3 seconds + 3.76 % in 14 seconds + 4.51 % in 24 seconds + 5.26 % in 34 seconds + 8.27 % in 45 seconds +12.03 % in 57 seconds +17.29 % in 67 seconds +24.06 % 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seconds +61.36 % in 461 seconds +63.64 % in 471 seconds +65.91 % in 481 seconds +68.56 % in 491 seconds +71.21 % in 501 seconds +73.48 % in 511 seconds +75.76 % in 521 seconds +78.41 % in 531 seconds +81.06 % in 541 seconds +83.71 % in 551 seconds +86.36 % in 561 seconds +88.64 % in 571 seconds +91.29 % in 582 seconds +93.94 % in 592 seconds +96.21 % in 602 seconds +99.24 % in 612 seconds + 0.38 % in 6 seconds + 1.14 % in 17 seconds + 2.27 % in 29 seconds + 3.41 % in 40 seconds + 4.55 % in 72 seconds + 4.92 % in 96 seconds + 5.30 % in 119 seconds + 5.68 % in 143 seconds + 6.06 % in 153 seconds + 7.20 % in 164 seconds + 8.33 % in 179 seconds + 9.47 % in 192 seconds +10.98 % in 208 seconds +12.12 % in 220 seconds +13.64 % in 231 seconds +15.15 % in 241 seconds +16.67 % in 253 seconds +18.18 % in 263 seconds +20.08 % in 274 seconds +21.97 % in 284 seconds +24.24 % in 295 seconds +26.52 % in 307 seconds +28.79 % in 317 seconds +30.68 % in 327 seconds +32.58 % in 337 seconds +34.85 % in 347 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seconds + 5.68 % in 145 seconds + 6.06 % in 156 seconds + 7.58 % in 170 seconds + 8.33 % in 180 seconds + 9.47 % in 193 seconds +10.61 % in 203 seconds +11.36 % in 214 seconds +12.50 % in 226 seconds +14.02 % in 236 seconds +16.29 % in 249 seconds +17.42 % in 262 seconds +19.70 % in 274 seconds +21.97 % in 287 seconds +24.24 % in 298 seconds +26.52 % in 310 seconds +29.17 % in 322 seconds +31.44 % in 334 seconds +33.71 % in 344 seconds +35.61 % in 354 seconds +37.88 % in 364 seconds +39.39 % in 374 seconds +42.05 % in 385 seconds +44.70 % in 396 seconds +47.35 % in 406 seconds +49.62 % in 417 seconds +52.65 % in 428 seconds +55.30 % in 438 seconds +57.95 % in 448 seconds +60.23 % in 458 seconds +62.88 % in 468 seconds +65.53 % in 479 seconds +67.80 % in 490 seconds +70.83 % in 500 seconds +73.48 % in 511 seconds +75.76 % in 522 seconds +78.41 % in 532 seconds +81.06 % in 542 seconds +83.71 % in 553 seconds +86.36 % in 563 seconds +89.02 % in 575 seconds +92.05 % in 585 seconds +94.32 % in 596 seconds +96.97 % in 606 seconds + 0.38 % in 6 seconds + 1.14 % in 17 seconds + 2.27 % in 28 seconds + 3.41 % in 39 seconds + 4.17 % in 49 seconds + 4.55 % in 73 seconds + 4.92 % in 97 seconds + 5.30 % in 121 seconds + 5.68 % in 144 seconds + 6.06 % in 155 seconds + 7.20 % in 165 seconds + 8.33 % in 180 seconds + 9.47 % in 192 seconds +10.61 % in 202 seconds +11.36 % in 213 seconds +12.50 % in 225 seconds +14.02 % in 235 seconds +15.91 % in 245 seconds +17.05 % in 257 seconds +18.94 % in 267 seconds +20.83 % in 277 seconds +22.35 % in 287 seconds +24.24 % in 297 seconds +26.52 % in 309 seconds +28.79 % in 319 seconds +30.68 % in 329 seconds +32.20 % in 339 seconds +34.85 % in 349 seconds +36.74 % in 361 seconds +39.02 % in 371 seconds +41.67 % in 381 seconds +44.32 % in 392 seconds +46.97 % in 403 seconds +49.24 % in 413 seconds +52.27 % in 423 seconds +54.55 % in 433 seconds +57.20 % in 443 seconds +59.85 % in 454 seconds +62.12 % in 464 seconds +64.77 % in 474 seconds +67.42 % in 485 seconds +69.70 % in 496 seconds +72.73 % in 506 seconds +75.38 % in 517 seconds +77.65 % in 527 seconds +79.92 % in 537 seconds +82.95 % in 547 seconds +85.61 % in 559 seconds +88.64 % in 570 seconds +91.29 % in 581 seconds +93.94 % in 591 seconds +96.21 % in 601 seconds +98.86 % in 611 seconds + 0.38 % in 5 seconds + 1.14 % in 17 seconds + 2.27 % in 28 seconds + 3.41 % in 39 seconds + 4.17 % in 49 seconds + 4.55 % in 73 seconds + 4.92 % in 97 seconds + 5.30 % in 120 seconds + 5.68 % in 145 seconds + 6.06 % in 155 seconds + 7.20 % in 165 seconds + 8.33 % in 181 seconds + 9.47 % in 193 seconds +10.61 % in 203 seconds +11.36 % in 214 seconds +12.50 % in 226 seconds +14.02 % in 236 seconds +16.29 % in 250 seconds +17.42 % in 262 seconds +19.70 % in 275 seconds +21.97 % in 287 seconds +24.24 % in 298 seconds +26.52 % in 310 seconds +28.79 % in 320 seconds +30.30 % in 330 seconds +32.20 % in 341 seconds +34.85 % in 352 seconds +36.74 % in 363 seconds +39.02 % in 374 seconds +41.67 % in 384 seconds +44.32 % in 395 seconds +46.97 % in 407 seconds +49.62 % in 419 seconds +52.65 % in 430 seconds +55.30 % in 440 seconds +57.95 % in 450 seconds +60.23 % in 461 seconds +63.26 % in 471 seconds +65.53 % in 481 seconds +67.80 % in 492 seconds +70.83 % in 502 seconds +73.48 % in 513 seconds +75.76 % in 524 seconds +78.41 % in 534 seconds +81.06 % in 544 seconds +83.71 % in 555 seconds +86.36 % in 565 seconds +89.02 % in 577 seconds +92.05 % in 587 seconds +94.32 % in 598 seconds +96.97 % in 608 seconds \ No newline at end of file diff --git a/tetrazine/cc-pvdz/tetrazine.fci.out b/tetrazine/cc-pvdz/tetrazine.fci.out index 082cb60..9c0c886 100644 --- a/tetrazine/cc-pvdz/tetrazine.fci.out +++ b/tetrazine/cc-pvdz/tetrazine.fci.out @@ -3310,3 +3310,679 @@ Iter Energy S^2 Residual * Energy of state 1 -295.3802056803357 * S^2 of state 1 0.4693157739852626E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.036816 GB ] [ VIRT MEM : 9.687592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1731.816619 s ] [ CPU TIME: 120692.483381 s ] <<<<< .. + +* Number of generators 1310710 + +.. >>>>> [ RES MEM : 4.036816 GB ] [ VIRT MEM : 9.687592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1731.819887 s ] [ CPU TIME: 120692.719276 s ] <<<<< .. + +* Number of selectors 1310710 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -295.3802056803357 + +.. >>>>> [ RES MEM : 4.153385 GB ] [ VIRT MEM : 9.805271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1732.515844 s ] [ CPU TIME: 120741.793835 s ] <<<<< .. + +* Number of generators 1310710 + +.. >>>>> [ RES MEM : 4.153385 GB ] [ VIRT MEM : 9.805271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1732.519099 s ] [ CPU TIME: 120742.027931 s ] <<<<< .. + +* Number of selectors 1310710 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1671633 +* Number of fragmented tasks 23351 +* Number of threads for PT2 72 +* Memory (Gb) 14.20525147654116 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5280668701 0.180E-02 0.9411620568 0.0251895825 156.8867 + 4 -295.5283903605 0.126E-02 0.9400024048 0.0253052909 177.3586 + 5 -295.5279952670 0.973E-03 0.9375039312 0.0252204417 195.4637 + 6 -295.5287516016 0.112E-02 0.9416730263 0.0253535032 229.5527 + 8 -295.5275428552 0.115E-02 0.9296544381 0.0252926958 250.2466 + 11 -295.5281441893 0.129E-02 0.9319242047 0.0254434903 275.2099 + 13 -295.5288709449 0.121E-02 0.9361597737 0.0255621918 288.1108 + 14 -295.5288659785 0.110E-02 0.9355869976 0.0255737114 326.8699 + 18 -295.5289430674 0.112E-02 0.9364014156 0.0255798995 330.7657 + 19 -295.5285778506 0.111E-02 0.9344109534 0.0255123119 358.5279 + 20 -295.5284810411 0.106E-02 0.9340987211 0.0254890847 375.9597 + 22 -295.5284792483 0.963E-03 0.9345036596 0.0254748086 395.0045 + 24 -295.5283336130 0.886E-03 0.9335825266 0.0254525201 396.7967 + 25 -295.5280988195 0.882E-03 0.9320837402 0.0254148821 407.7857 + 26 -295.5281109791 0.847E-03 0.9324731585 0.0254099343 418.4137 + 27 -295.5281975453 0.858E-03 0.9339455168 0.0254048238 421.4547 + 28 -295.5281623339 0.827E-03 0.9335536365 0.0254083514 450.9248 + 29 -295.5278615849 0.854E-03 0.9318132882 0.0253485002 452.4387 + 30 -295.5281523144 0.875E-03 0.9335064619 0.0253945940 491.5647 + 33 -295.5280728848 0.801E-03 0.9326856323 0.0253927403 509.6247 + 34 -295.5280036107 0.777E-03 0.9316839569 0.0254014142 533.2628 + 36 -295.5280370572 0.734E-03 0.9321005553 0.0253992759 535.2213 + 37 -295.5280097600 0.715E-03 0.9319948465 0.0253968547 539.5399 + 38 -295.5281619889 0.672E-03 0.9331288805 0.0254162206 551.1658 + 40 -295.5279853785 0.652E-03 0.9322612306 0.0253826488 563.3197 + 41 -295.5280127841 0.637E-03 0.9322609177 0.0253911446 567.7127 + 42 -295.5280278455 0.622E-03 0.9325230927 0.0253957024 598.5007 + 43 -295.5279779643 0.609E-03 0.9320365746 0.0253895062 615.1892 + 47 -295.5278561078 0.553E-03 0.9317478286 0.0253577806 618.3498 + 48 -295.5278960385 0.543E-03 0.9318914258 0.0253649782 654.5547 + 50 -295.5277273191 0.548E-03 0.9311728431 0.0253225518 669.0767 + 54 -295.5277982761 0.506E-03 0.9320816762 0.0253205640 679.6237 + 58 -295.5277131711 0.478E-03 0.9318291894 0.0253029246 696.6056 + 62 -295.5277908104 0.447E-03 0.9319256089 0.0253315216 718.7368 + 63 -295.5277832267 0.439E-03 0.9318978650 0.0253294299 730.1807 + 67 -295.5277192412 0.421E-03 0.9316617759 0.0253130396 735.8678 + 68 -295.5277297756 0.415E-03 0.9318367059 0.0253100858 745.1777 + 69 -295.5277497977 0.401E-03 0.9317316576 0.0253190628 756.2907 + 71 -295.5277697267 0.393E-03 0.9321252920 0.0253183158 772.3508 + 74 -295.5277710910 0.387E-03 0.9319540927 0.0253220688 775.6977 + 76 -295.5278373730 0.383E-03 0.9325829634 0.0253260982 778.4628 + 77 -295.5277835097 0.368E-03 0.9320641080 0.0253228259 803.6370 + 80 -295.5278674721 0.363E-03 0.9323351446 0.0253434284 814.4618 + 81 -295.5279159437 0.362E-03 0.9329195651 0.0253461126 822.6617 + 84 -295.5278535244 0.358E-03 0.9325068579 0.0253366240 826.4277 + 86 -295.5278698963 0.350E-03 0.9325405605 0.0253411209 835.3168 + 87 -295.5279364140 0.353E-03 0.9329026218 0.0253534627 855.5797 + 91 -295.5278045360 0.345E-03 0.9318865544 0.0253327643 881.6908 + 95 -295.5277971318 0.338E-03 0.9319126892 0.0253271901 886.6207 + 97 -295.5278122049 0.337E-03 0.9322908362 0.0253227535 903.0492 + 101 -295.5279251784 0.335E-03 0.9333571373 0.0253335930 922.6547 + 103 -295.5278810470 0.330E-03 0.9329539578 0.0253284812 949.6367 + 105 -295.5279187775 0.329E-03 0.9329546411 0.0253402131 952.1467 + 114 -295.5280025268 0.310E-03 0.9330394331 0.0253631474 982.1508 + 119 -295.5279509588 0.305E-03 0.9328243636 0.0253534397 994.0527 + 122 -295.5278730331 0.313E-03 0.9321004795 0.0253440854 1001.6207 + 123 -295.5278483935 0.312E-03 0.9318904572 0.0253414684 1029.5377 + 124 -295.5278169463 0.311E-03 0.9315420656 0.0253392752 1040.9308 + 126 -295.5278639310 0.314E-03 0.9318312834 0.0253467418 1079.4407 + 137 -295.5278942899 0.296E-03 0.9319526878 0.0253528392 1099.2847 + 142 -295.5279297984 0.291E-03 0.9321947897 0.0253585018 1107.3857 + 143 -295.5279214538 0.289E-03 0.9321070502 0.0253574903 1112.7887 + 144 -295.5279423788 0.288E-03 0.9321947137 0.0253615483 1123.8586 + 146 -295.5279203102 0.284E-03 0.9319771360 0.0253591073 1147.0610 + 147 -295.5278909299 0.284E-03 0.9317088488 0.0253558654 1164.1860 + 156 -295.5279067228 0.275E-03 0.9318145180 0.0253583846 1170.6459 + 157 -295.5279176174 0.273E-03 0.9318593849 0.0253604567 1184.1075 + 159 -295.5278520585 0.267E-03 0.9314032366 0.0253506008 1204.3397 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.829823 GB ] [ VIRT MEM : 10.387577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2942.126236 s ] [ CPU TIME: 207114.055705 s ] <<<<< .. + +* Number of generators 1310710 + +.. >>>>> [ RES MEM : 4.829823 GB ] [ VIRT MEM : 10.387577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2942.129483 s ] [ CPU TIME: 207114.285980 s ] <<<<< .. + +* Number of selectors 1310710 +* 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 0.8414941601830130 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.38020568 +# PT2 -0.14764638 0.00026728 +# rPT2 -0.14399599 0.00026067 +# +# E+PT2 -295.52785206 0.00026728 +# E+rPT2 -295.52420167 0.00026067 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.693157739852626E-003 + E = -295.380205680336 + Variance = 0.931403236630125 + PT norm = 0.159218720124602 + PT2 = -0.147646378171257 + rPT2 = -0.143995993224729 + E+PT2 = -295.527852058507 +/- 2.672778962551542E-004 + E+rPT2 = -295.524201673560 +/- 2.606697611886925E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.44180344384 + Vee = 312.315020810247 + Vecp = 0.000000000000000E+000 + T = 294.888902142304 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1463 -295.57577679 + -0.1505 -295.57730328 + -0.1591 -295.58214554 + -0.1862 -295.56910595 + -0.2395 -295.56235827 + -0.3070 -295.56050932 + -0.3797 -295.55865261 + =========== =================== + +* Number of unique beta determinants 377567 +* Number of unique alpha determinants 385643 + +.. >>>>> [ RES MEM : 4.801319 GB ] [ VIRT MEM : 10.732029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2997.380350 s ] [ CPU TIME: 211000.382298 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) 4.615936353802681 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.3802056820 0.004693 0.306E-03 + 2 -295.3816682377 0.005052 0.115E-04 + 3 -295.3816831946 0.005067 0.188E-05 + 4 -295.3816865850 0.005109 0.338E-06 + 5 -295.3816874410 0.005141 0.657E-07 + 6 -295.3816875680 0.005145 0.680E-08 + 7 -295.3816875831 0.005148 0.970E-09 + 8 -295.3816875855 0.005149 0.216E-09 + 9 -295.3816875861 0.005150 0.351E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.253052 GB ] [ VIRT MEM : 13.773666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3477.847013 s ] [ CPU TIME: 244215.516096 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.909370 GB ] [ VIRT MEM : 10.842503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3478.103330 s ] [ CPU TIME: 244222.310981 s ] <<<<< .. + +* Energy of state 1 -295.3816875860693 +* S^2 of state 1 0.5150305498323302E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.899677 GB ] [ VIRT MEM : 10.829300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3512.012153 s ] [ CPU TIME: 244695.144750 s ] <<<<< .. + +* Number of generators 2621390 + +.. >>>>> [ RES MEM : 4.899677 GB ] [ VIRT MEM : 10.829300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3512.018443 s ] [ CPU TIME: 244695.596704 s ] <<<<< .. + +* Number of selectors 2621390 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -295.3816875860693 + +.. >>>>> [ RES MEM : 5.145866 GB ] [ VIRT MEM : 11.075363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3513.631693 s ] [ CPU TIME: 244794.581877 s ] <<<<< .. + +* Number of generators 2621390 + +.. >>>>> [ RES MEM : 5.145866 GB ] [ VIRT MEM : 11.075363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3513.637921 s ] [ CPU TIME: 244795.029564 s ] <<<<< .. + +* Number of selectors 2621390 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3238744 +* Number of fragmented tasks 23587 +* Number of threads for PT2 72 +* Memory (Gb) 25.49444196112454 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5284810050 0.302E-02 0.9178921706 0.0254575841 287.5878 + 4 -295.5290832494 0.228E-02 0.9237304958 0.0254687708 304.1053 + 5 -295.5288739155 0.174E-02 0.9215136614 0.0254309528 375.0848 + 6 -295.5278175230 0.179E-02 0.9141382655 0.0252702277 388.2877 + 7 -295.5276740319 0.151E-02 0.9123245929 0.0252543852 421.5437 + 8 -295.5276086413 0.138E-02 0.9133562149 0.0252089941 495.5149 + 9 -295.5282488963 0.138E-02 0.9199315108 0.0252531957 532.6355 + 11 -295.5281814439 0.117E-02 0.9182790102 0.0252540587 556.9748 + 12 -295.5280166702 0.102E-02 0.9185689287 0.0251811733 570.3360 + 13 -295.5290248815 0.139E-02 0.9258212656 0.0253427164 606.4479 + 14 -295.5292774316 0.131E-02 0.9273687365 0.0253831029 640.7300 + 15 -295.5289766665 0.126E-02 0.9262086912 0.0253135761 683.5011 + 17 -295.5291475052 0.115E-02 0.9274704496 0.0253386717 690.7067 + 18 -295.5288946632 0.111E-02 0.9258086925 0.0252945029 707.1350 + 19 -295.5287336740 0.106E-02 0.9243052971 0.0252768781 726.2479 + 20 -295.5287603031 0.100E-02 0.9238568897 0.0252965321 778.8950 + 22 -295.5286166649 0.915E-03 0.9228656293 0.0252693909 815.2630 + 24 -295.5283903128 0.853E-03 0.9216854830 0.0252260385 898.7787 + 27 -295.5284120173 0.773E-03 0.9221329976 0.0252314376 907.8029 + 28 -295.5284138103 0.745E-03 0.9223584977 0.0252245816 941.0909 + 29 -295.5285419812 0.730E-03 0.9231196017 0.0252510288 976.8679 + 30 -295.5284568685 0.710E-03 0.9226425721 0.0252388443 1033.7120 + 32 -295.5285305246 0.667E-03 0.9235292814 0.0252511788 1037.1334 + 33 -295.5288004102 0.672E-03 0.9252774895 0.0252905520 1061.6919 + 34 -295.5287942700 0.652E-03 0.9254031724 0.0252817439 1089.9382 + 35 -295.5288108749 0.633E-03 0.9257018954 0.0252816614 1137.3639 + 36 -295.5287831755 0.616E-03 0.9254609748 0.0252796532 1174.4140 + 41 -295.5289990227 0.592E-03 0.9264726736 0.0253246342 1260.1739 + 43 -295.5292008331 0.581E-03 0.9286955761 0.0253376690 1294.9769 + 45 -295.5293263196 0.576E-03 0.9299127317 0.0253500723 1306.4735 + 47 -295.5293548569 0.552E-03 0.9301930713 0.0253554155 1323.3984 + 48 -295.5292526577 0.550E-03 0.9295035399 0.0253394707 1340.1759 + 49 -295.5291886255 0.546E-03 0.9289668443 0.0253313107 1369.1581 + 50 -295.5291533052 0.536E-03 0.9289937782 0.0253212505 1370.8735 + 51 -295.5289920284 0.550E-03 0.9275859917 0.0253054465 1431.2809 + 54 -295.5288098079 0.512E-03 0.9269964262 0.0252581072 1487.8779 + 58 -295.5288202354 0.478E-03 0.9273762887 0.0252534187 1506.6469 + 60 -295.5288318045 0.462E-03 0.9272125370 0.0252596337 1517.3180 + 63 -295.5289997810 0.449E-03 0.9285334483 0.0252849447 1556.7771 + 68 -295.5289749190 0.425E-03 0.9289654382 0.0252704663 1571.9149 + 69 -295.5288691404 0.432E-03 0.9281684014 0.0252542820 1632.7237 + 74 -295.5287331370 0.405E-03 0.9274441233 0.0252264357 1647.4081 + 76 -295.5286680153 0.397E-03 0.9273014140 0.0252102428 1704.9120 + 77 -295.5286296371 0.394E-03 0.9269539710 0.0252056830 1717.8827 + 78 -295.5286182422 0.389E-03 0.9270089704 0.0252011332 1732.1417 + 80 -295.5286920969 0.382E-03 0.9275489973 0.0252074100 1764.3459 + 85 -295.5286848190 0.368E-03 0.9278391971 0.0251991175 1794.1399 + 87 -295.5286387099 0.363E-03 0.9274258166 0.0251945321 1821.3459 + 91 -295.5286599540 0.357E-03 0.9273547041 0.0252035916 1856.6963 + 92 -295.5286597998 0.353E-03 0.9273821343 0.0252029863 1871.4440 + 93 -295.5286696024 0.349E-03 0.9275414504 0.0252020369 1903.6859 + 96 -295.5285697887 0.347E-03 0.9270019460 0.0251822415 1910.3219 + 100 -295.5284669810 0.336E-03 0.9261978714 0.0251673851 1940.9020 + 103 -295.5284675864 0.329E-03 0.9263024947 0.0251645586 1998.9064 + 107 -295.5284890788 0.319E-03 0.9262748457 0.0251720778 2015.1459 + 112 -295.5284874290 0.308E-03 0.9263088829 0.0251698353 2016.4594 + 113 -295.5284368288 0.309E-03 0.9259262368 0.0251636517 2052.9259 + 114 -295.5284086148 0.308E-03 0.9256814395 0.0251599003 2057.3788 + 115 -295.5284560051 0.309E-03 0.9260108238 0.0251672017 2108.4154 + 120 -295.5283744734 0.299E-03 0.9253571170 0.0251563104 2132.0820 + 122 -295.5283180901 0.297E-03 0.9250015736 0.0251464999 2150.2139 + 123 -295.5283296756 0.294E-03 0.9251695265 0.0251464302 2180.5364 + 124 -295.5282762385 0.297E-03 0.9247937053 0.0251387392 2182.9241 + 125 -295.5282977228 0.295E-03 0.9250142085 0.0251402777 2200.5157 + 126 -295.5282878515 0.293E-03 0.9248144478 0.0251422503 2221.2519 + 127 -295.5282709514 0.291E-03 0.9246453816 0.0251410379 2232.4491 + 128 -295.5282563073 0.289E-03 0.9245073597 0.0251396127 2270.6573 + 133 -295.5283785698 0.290E-03 0.9252801868 0.0251607953 2285.3748 + 138 -295.5283579100 0.284E-03 0.9253617733 0.0251536129 2304.7059 + 139 -295.5283470673 0.282E-03 0.9252681098 0.0251521448 2310.5589 + 141 -295.5283853437 0.279E-03 0.9254309816 0.0251593657 2346.9621 + 143 -295.5284640825 0.275E-03 0.9261089332 0.0251674337 2352.1973 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.337265 GB ] [ VIRT MEM : 11.513798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5876.205757 s ] [ CPU TIME: 413107.485947 s ] <<<<< .. + +* Number of generators 2621390 + +.. >>>>> [ RES MEM : 6.337265 GB ] [ VIRT MEM : 11.513798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5876.212007 s ] [ CPU TIME: 413107.928821 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 0.8424614019047981 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.38168759 +# PT2 -0.14683612 0.00027538 +# rPT2 -0.14323009 0.00026862 +# +# E+PT2 -295.52852370 0.00027538 +# E+rPT2 -295.52491768 0.00026862 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 5.150305498323302E-003 + E = -295.381687586069 + Variance = 0.926551501373096 + PT norm = 0.158670834096880 + PT2 = -0.146836115522192 + rPT2 = -0.143230092607149 + E+PT2 = -295.528523701591 +/- 2.753798385096561E-004 + E+rPT2 = -295.524917678676 +/- 2.686170199450598E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.44509472774 + Vee = 312.313037212551 + Vecp = 0.000000000000000E+000 + T = 294.892695118164 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1440 -295.65881688 + -0.1463 -295.59177164 + -0.1505 -295.58280583 + -0.1591 -295.58373561 + -0.1862 -295.57035900 + -0.2395 -295.56324407 + -0.3070 -295.56117586 + =========== =================== + +* Number of unique beta determinants 724420 +* Number of unique alpha determinants 727607 + +.. >>>>> [ RES MEM : 7.180904 GB ] [ VIRT MEM : 13.660797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6046.134307 s ] [ CPU TIME: 424886.125972 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) 9.102713584899902 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.3816875870 0.005150 0.274E-03 + 2 -295.3830507351 0.005532 0.727E-05 + 3 -295.3830602800 0.005539 0.113E-05 + 4 -295.3830621830 0.005562 0.127E-06 + 5 -295.3830625523 0.005581 0.341E-07 + 6 -295.3830626205 0.005583 0.416E-08 + 7 -295.3830626302 0.005583 0.608E-09 + 8 -295.3830626317 0.005583 0.112E-09 + 9 -295.3830626321 0.005584 0.278E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.900120 GB ] [ VIRT MEM : 18.551346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7539.360982 s ] [ CPU TIME: 528389.165408 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.056561 GB ] [ VIRT MEM : 12.533752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7539.865388 s ] [ CPU TIME: 528396.148781 s ] <<<<< .. + +* Energy of state 1 -295.3830626320556 +* S^2 of state 1 0.5583512931362335E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.086269 GB ] [ VIRT MEM : 12.573910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7607.704441 s ] [ CPU TIME: 529300.402755 s ] <<<<< .. + +* Number of generators 5242724 + +.. >>>>> [ RES MEM : 6.086269 GB ] [ VIRT MEM : 12.573910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7607.716576 s ] [ CPU TIME: 529301.273889 s ] <<<<< .. + +* Number of selectors 5242724 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -295.3830626320556 + +.. >>>>> [ RES MEM : 6.806740 GB ] [ VIRT MEM : 12.666737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7611.164239 s ] [ CPU TIME: 529470.908923 s ] <<<<< .. + +* Number of generators 5242724 + +.. >>>>> [ RES MEM : 6.806740 GB ] [ VIRT MEM : 12.666737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7611.176095 s ] [ CPU TIME: 529470.920692 s ] <<<<< .. + +* Number of selectors 5242724 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 6276602 +* Number of fragmented tasks 23723 +* Number of threads for PT2 72 +* Memory (Gb) 25.77038301333785 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5277349700 0.707E-03 0.9264897678 0.0245189889 509.9585 + 4 -295.5273521055 0.603E-03 0.9194669896 0.0245708583 675.6466 + 5 -295.5274208349 0.462E-03 0.9205789099 0.0245734810 790.3452 + 6 -295.5278031481 0.548E-03 0.9234453883 0.0246160816 851.3155 + 7 -295.5285171204 0.876E-03 0.9245622904 0.0248242633 963.2506 + 8 -295.5289614851 0.839E-03 0.9238701874 0.0249821328 1048.9034 + 9 -295.5291244159 0.756E-03 0.9251338011 0.0250001351 1146.4210 + 11 -295.5297314984 0.850E-03 0.9281624240 0.0251043247 1174.1714 + 12 -295.5298347786 0.772E-03 0.9279588528 0.0251426243 1262.9384 + 13 -295.5298665176 0.709E-03 0.9283643508 0.0251458195 1345.7854 + 14 -295.5295002858 0.754E-03 0.9262517819 0.0250833650 1422.1045 + 15 -295.5294739475 0.702E-03 0.9267585823 0.0250479125 1540.4765 + 17 -295.5295145368 0.646E-03 0.9262846232 0.0250846969 1543.9465 + 18 -295.5295869556 0.612E-03 0.9258910472 0.0251226611 1650.8261 + 19 -295.5294872462 0.588E-03 0.9249782856 0.0251145360 1715.6633 + 20 -295.5292104631 0.620E-03 0.9244152368 0.0250312108 1812.5837 + 21 -295.5290376384 0.615E-03 0.9226529412 0.0250205881 1819.2756 + 22 -295.5291806908 0.604E-03 0.9242405594 0.0250207798 1861.0748 + 23 -295.5293801728 0.611E-03 0.9259435909 0.0250457062 1893.3497 + 24 -295.5293274605 0.587E-03 0.9253635931 0.0250447352 1982.6476 + 25 -295.5292516594 0.552E-03 0.9247824536 0.0250401411 2023.6696 + 27 -295.5289203217 0.573E-03 0.9229112487 0.0249739602 2111.8491 + 28 -295.5287756720 0.571E-03 0.9216697087 0.0249557305 2213.0499 + 29 -295.5286370794 0.568E-03 0.9207480923 0.0249273347 2241.2325 + 30 -295.5286681320 0.550E-03 0.9203003322 0.0249503277 2292.5556 + 31 -295.5286415725 0.532E-03 0.9206682285 0.0249361317 2365.9259 + 32 -295.5285878612 0.518E-03 0.9201708771 0.0249324289 2554.1885 + 35 -295.5286876120 0.501E-03 0.9203215466 0.0249491608 2587.0885 + 36 -295.5287601487 0.492E-03 0.9204482951 0.0249714373 2632.7747 + 37 -295.5287713839 0.479E-03 0.9205825292 0.0249730752 2670.9495 + 39 -295.5288815595 0.494E-03 0.9215281519 0.0249846417 2739.9716 + 40 -295.5289616646 0.488E-03 0.9216681003 0.0250058708 2773.0445 + 41 -295.5289425362 0.476E-03 0.9216993792 0.0249967542 2880.4827 + 42 -295.5288803994 0.469E-03 0.9217101206 0.0249795882 2895.2117 + 43 -295.5287985374 0.465E-03 0.9214642685 0.0249581782 3001.4964 + 44 -295.5288393767 0.451E-03 0.9215819318 0.0249674225 3016.2395 + 47 -295.5289169451 0.452E-03 0.9223618890 0.0249717138 3123.0335 + 48 -295.5289297928 0.442E-03 0.9223507015 0.0249757660 3144.8565 + 49 -295.5288592422 0.437E-03 0.9214255311 0.0249744442 3206.5656 + 50 -295.5288686412 0.428E-03 0.9213993680 0.0249769665 3270.0775 + 52 -295.5290238918 0.431E-03 0.9222202620 0.0250097896 3288.9590 + 54 -295.5289468796 0.420E-03 0.9219722265 0.0249921437 3414.8348 + 58 -295.5286641013 0.423E-03 0.9197952630 0.0249516546 3439.0634 + 60 -295.5285651559 0.415E-03 0.9188783368 0.0249402773 3451.8414 + 61 -295.5285877858 0.409E-03 0.9189186913 0.0249450227 3490.6687 + 62 -295.5284715110 0.398E-03 0.9181317255 0.0249262437 3548.0935 + 63 -295.5285352837 0.397E-03 0.9189149088 0.0249296622 3618.9993 + 65 -295.5285287666 0.385E-03 0.9191096699 0.0249243613 3659.3965 + 68 -295.5286828243 0.381E-03 0.9201682338 0.0249470043 3672.0675 + 69 -295.5286921042 0.375E-03 0.9204416164 0.0249463295 3706.4573 + 70 -295.5286179041 0.377E-03 0.9196973690 0.0249434076 3720.2384 + 71 -295.5286879878 0.378E-03 0.9201761829 0.0249532386 3781.5494 + 73 -295.5286452326 0.369E-03 0.9197156265 0.0249502874 3868.5731 + 77 -295.5285965622 0.361E-03 0.9193110471 0.0249408045 3956.6055 + 78 -295.5285824264 0.357E-03 0.9190722738 0.0249409235 3997.6837 + 80 -295.5286749592 0.345E-03 0.9198592599 0.0249518677 4051.5859 + 81 -295.5287306522 0.345E-03 0.9203514364 0.0249562495 4082.6316 + 83 -295.5287227964 0.342E-03 0.9202716548 0.0249562896 4088.1388 + 84 -295.5287298025 0.338E-03 0.9203758466 0.0249549734 4189.7756 + 85 -295.5287229264 0.334E-03 0.9201415259 0.0249571045 4196.5418 + 86 -295.5287114107 0.330E-03 0.9201477152 0.0249532955 4222.1460 + 88 -295.5288162446 0.331E-03 0.9208835983 0.0249662765 4249.8548 + 89 -295.5287770672 0.330E-03 0.9205444870 0.0249617001 4253.0033 + 91 -295.5286373735 0.331E-03 0.9196540254 0.0249381293 4351.8393 + 93 -295.5286527189 0.324E-03 0.9197111840 0.0249421961 4366.4742 + 96 -295.5286994255 0.316E-03 0.9202634112 0.0249447384 4421.4146 + 97 -295.5286830334 0.313E-03 0.9201771997 0.0249411254 4451.8225 + 98 -295.5286620178 0.310E-03 0.9201715592 0.0249342756 4479.6076 + 100 -295.5286765525 0.307E-03 0.9202282164 0.0249367515 4499.7724 + 103 -295.5286953207 0.299E-03 0.9202979388 0.0249389293 4558.2645 + 104 -295.5287126496 0.296E-03 0.9205676782 0.0249388200 4587.2724 + 105 -295.5287173329 0.293E-03 0.9205772577 0.0249407087 4678.0475 + 111 -295.5286437166 0.287E-03 0.9207179533 0.0249133824 4717.9245 + 112 -295.5286304328 0.285E-03 0.9206778238 0.0249094206 4736.6336 + 113 -295.5286020430 0.284E-03 0.9204042776 0.0249068491 4747.7908 + 114 -295.5286023865 0.282E-03 0.9203621381 0.0249075269 4784.1241 + 115 -295.5285902601 0.279E-03 0.9203315886 0.0249045835 4791.0908 + 118 -295.5285138430 0.276E-03 0.9198917647 0.0248916805 4828.4320 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.550507 GB ] [ VIRT MEM : 13.689926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12460.262696 s ] [ CPU TIME: 874900.354339 s ] <<<<< .. + +* Number of generators 5242724 + +.. >>>>> [ RES MEM : 8.550507 GB ] [ VIRT MEM : 13.689926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12460.273937 s ] [ CPU TIME: 874900.365495 s ] <<<<< .. + +* Number of selectors 5242724 +* 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 0.8439286562511821 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.38306263 +# PT2 -0.14543570 0.00027390 +# rPT2 -0.14190369 0.00026725 +# +# E+PT2 -295.52849833 0.00027390 +# E+rPT2 -295.52496633 0.00026725 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 5.583512931362335E-003 + E = -295.383062632056 + Variance = 0.919724673330407 + PT norm = 0.157766151812576 + PT2 = -0.145435700282366 + rPT2 = -0.141903694804560 + E+PT2 = -295.528498332338 +/- 2.739001050359807E-004 + E+rPT2 = -295.524966326860 +/- 2.672482536028008E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.44758207421 + Vee = 312.310951961199 + Vecp = 0.000000000000000E+000 + T = 294.895892670006 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1432 -295.53017092 + -0.1440 -295.57177174 + -0.1463 -295.58021223 + -0.1505 -295.57986980 + -0.1591 -295.58249990 + -0.1862 -295.57065558 + -0.2395 -295.56365256 + =========== =================== + +* Number of unique beta determinants 1291354 +* Number of unique alpha determinants 1338708 + +.. >>>>> [ RES MEM : 9.602661 GB ] [ VIRT MEM : 16.891979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13093.621382 s ] [ CPU TIME: 918822.651532 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) 17.86112578585744 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.3830626324 0.005584 0.241E-03 + 2 -295.3843099068 0.006038 0.486E-05 + 3 -295.3843165652 0.006044 0.779E-06 + 4 -295.3843176822 0.006057 0.363E-07 + 5 -295.3843177877 0.006064 0.142E-07 diff --git a/thiophene/cc-pvdz/slurm-496706.out b/thiophene/cc-pvdz/slurm-496706.out index 0dba7e6..8e9f7a2 100644 --- a/thiophene/cc-pvdz/slurm-496706.out +++ b/thiophene/cc-pvdz/slurm-496706.out @@ -5440,3 +5440,1317 @@ 7.28 % in 4084 seconds 7.29 % in 4094 seconds 7.31 % in 4105 seconds + 7.32 % in 4115 seconds + 7.34 % in 4126 seconds + 7.35 % in 4136 seconds + 7.36 % in 4146 seconds + 7.37 % in 4158 seconds + 7.38 % in 4168 seconds + 7.39 % in 4178 seconds + 7.40 % in 4188 seconds + 7.41 % in 4199 seconds + 7.43 % in 4209 seconds + 7.45 % in 4219 seconds + 7.46 % in 4229 seconds + 7.47 % in 4239 seconds + 7.49 % in 4249 seconds + 7.50 % in 4259 seconds + 7.51 % in 4269 seconds + 7.52 % in 4279 seconds + 7.53 % in 4289 seconds + 7.54 % in 4299 seconds + 7.55 % in 4309 seconds + 7.56 % in 4319 seconds + 7.57 % in 4329 seconds + 7.58 % in 4340 seconds + 7.58 % in 4353 seconds + 7.59 % in 4363 seconds + 7.60 % in 4373 seconds + 7.61 % in 4384 seconds + 7.62 % in 4394 seconds + 7.63 % in 4404 seconds + 7.64 % in 4415 seconds + 7.65 % in 4426 seconds + 7.65 % in 4436 seconds + 7.66 % in 4446 seconds + 7.67 % in 4456 seconds + 7.68 % in 4466 seconds + 7.69 % in 4476 seconds + 7.70 % in 4488 seconds + 7.71 % in 4498 seconds + 7.71 % in 4510 seconds + 7.72 % in 4520 seconds + 7.73 % in 4530 seconds + 7.74 % in 4541 seconds + 7.75 % in 4551 seconds + 7.75 % in 4561 seconds + 7.76 % in 4571 seconds + 7.77 % in 4581 seconds + 7.78 % in 4591 seconds + 7.78 % in 4601 seconds + 7.79 % in 4611 seconds + 7.80 % in 4621 seconds + 7.81 % in 4631 seconds + 7.81 % in 4641 seconds + 7.82 % in 4651 seconds + 7.83 % in 4661 seconds + 7.84 % in 4671 seconds + 7.84 % in 4681 seconds + 7.85 % in 4691 seconds + 7.86 % in 4701 seconds + 7.87 % in 4713 seconds + 7.87 % in 4723 seconds + 7.88 % in 4733 seconds + 7.89 % in 4743 seconds + 7.90 % in 4753 seconds + 7.90 % in 4763 seconds + 7.91 % in 4773 seconds + 7.91 % in 4790 seconds + 7.94 % in 4800 seconds + 7.94 % in 4820 seconds + 7.94 % in 4838 seconds + 0.38 % in 9 seconds + 1.14 % in 21 seconds + 2.27 % in 32 seconds + 2.65 % in 45 seconds + 3.03 % in 65 seconds + 3.41 % in 86 seconds + 3.79 % in 106 seconds + 4.17 % in 124 seconds + 5.30 % in 135 seconds + 6.44 % in 148 seconds + 7.58 % in 159 seconds + 8.71 % in 171 seconds + 9.85 % in 183 seconds +11.36 % in 194 seconds +13.26 % in 205 seconds +14.39 % in 215 seconds +16.67 % in 228 seconds +18.94 % in 239 seconds +21.21 % in 249 seconds +23.48 % in 259 seconds +24.62 % in 269 seconds +27.27 % in 281 seconds +29.92 % in 292 seconds +32.58 % in 303 seconds +35.61 % in 313 seconds +38.64 % in 325 seconds +41.67 % in 336 seconds +44.70 % in 346 seconds +48.48 % in 358 seconds +51.14 % in 368 seconds +54.17 % in 378 seconds +57.95 % in 388 seconds +60.98 % in 399 seconds +63.64 % in 409 seconds +67.42 % in 419 seconds +70.45 % in 431 seconds +73.48 % in 441 seconds +76.89 % in 452 seconds +79.92 % in 462 seconds +82.95 % in 473 seconds +86.36 % in 483 seconds +89.77 % in 493 seconds +92.42 % in 503 seconds +95.08 % in 513 seconds +98.11 % in 523 seconds + 0.38 % in 8 seconds + 1.14 % in 21 seconds + 2.27 % in 33 seconds + 2.65 % in 45 seconds + 3.03 % in 66 seconds + 3.41 % in 86 seconds + 3.79 % in 106 seconds + 4.17 % in 124 seconds + 5.30 % in 135 seconds + 6.44 % in 148 seconds + 7.58 % in 159 seconds + 8.71 % in 170 seconds + 9.85 % in 182 seconds +11.36 % in 193 seconds +13.26 % in 204 seconds +14.39 % in 214 seconds +16.29 % in 224 seconds +18.56 % in 235 seconds +20.08 % in 245 seconds +21.97 % in 256 seconds +24.24 % in 266 seconds +26.89 % in 278 seconds +29.55 % in 290 seconds +32.20 % in 302 seconds +34.85 % in 312 seconds +37.88 % in 322 seconds +40.91 % in 332 seconds +43.56 % in 343 seconds +46.21 % in 353 seconds +49.62 % in 363 seconds +53.03 % in 373 seconds +55.68 % in 383 seconds +58.71 % in 394 seconds +61.74 % in 404 seconds +65.53 % in 414 seconds +68.18 % in 424 seconds +70.83 % in 434 seconds +74.62 % in 444 seconds +77.27 % in 455 seconds +81.06 % in 468 seconds +84.85 % in 480 seconds +88.64 % in 492 seconds +92.05 % in 504 seconds +95.08 % in 515 seconds +98.11 % in 525 seconds + 0.38 % in 8 seconds + 1.14 % in 20 seconds + 2.27 % in 32 seconds + 2.65 % in 44 seconds + 3.03 % in 64 seconds + 3.41 % in 85 seconds + 3.79 % in 106 seconds + 4.17 % in 123 seconds + 5.30 % in 134 seconds + 6.44 % in 147 seconds + 7.58 % in 158 seconds + 8.71 % in 170 seconds + 9.85 % in 182 seconds +11.36 % in 193 seconds +13.26 % in 204 seconds +14.39 % in 214 seconds +16.29 % in 224 seconds +18.56 % in 234 seconds +20.08 % in 244 seconds +21.97 % in 255 seconds +24.24 % in 265 seconds +26.89 % in 277 seconds +29.55 % in 289 seconds +32.20 % in 300 seconds +34.85 % in 311 seconds +37.88 % in 321 seconds +40.91 % in 331 seconds +43.56 % in 342 seconds +46.21 % in 352 seconds +49.62 % in 362 seconds +53.03 % in 372 seconds +55.68 % in 382 seconds +58.71 % in 393 seconds +62.12 % in 403 seconds +65.91 % in 416 seconds +69.70 % in 426 seconds +72.73 % in 437 seconds +76.14 % in 447 seconds +79.17 % in 458 seconds +82.58 % in 468 seconds +84.85 % in 478 seconds +88.64 % in 490 seconds +92.05 % in 501 seconds +95.08 % in 512 seconds +98.11 % in 522 seconds + 0.38 % in 8 seconds + 1.14 % in 20 seconds + 2.27 % in 31 seconds + 2.65 % in 44 seconds + 3.03 % in 64 seconds + 3.41 % in 86 seconds + 3.79 % in 106 seconds + 4.17 % in 123 seconds + 5.30 % in 134 seconds + 6.44 % in 147 seconds + 7.58 % in 158 seconds + 8.71 % in 170 seconds + 9.85 % in 182 seconds +11.36 % in 193 seconds +13.26 % in 204 seconds +14.39 % in 214 seconds +16.29 % in 224 seconds +18.56 % in 234 seconds +20.08 % in 244 seconds +21.97 % in 255 seconds +24.24 % in 266 seconds +26.89 % in 277 seconds +29.17 % in 287 seconds +31.82 % in 297 seconds +34.47 % in 309 seconds +36.74 % in 319 seconds +39.77 % in 329 seconds +43.18 % in 339 seconds +45.83 % in 349 seconds +48.86 % in 360 seconds +52.27 % in 370 seconds +55.30 % in 380 seconds +58.33 % in 391 seconds +61.36 % in 402 seconds +65.53 % in 413 seconds +68.56 % in 425 seconds +72.35 % in 435 seconds +75.00 % in 446 seconds +78.41 % in 456 seconds +81.06 % in 466 seconds +84.85 % in 478 seconds +88.64 % in 489 seconds +92.05 % in 501 seconds +95.08 % in 511 seconds +98.11 % in 522 seconds + 0.38 % in 8 seconds + 1.14 % in 21 seconds + 2.27 % in 32 seconds + 2.65 % in 44 seconds + 3.03 % in 64 seconds + 3.41 % in 85 seconds + 3.79 % in 106 seconds + 4.17 % in 123 seconds + 5.30 % in 135 seconds + 6.44 % in 148 seconds + 7.58 % in 159 seconds + 8.71 % in 171 seconds + 9.85 % in 182 seconds +11.36 % in 193 seconds +13.26 % in 204 seconds +14.39 % in 214 seconds +16.29 % in 224 seconds +18.56 % in 235 seconds +20.08 % in 245 seconds +21.97 % in 257 seconds +24.24 % in 267 seconds +26.89 % in 278 seconds +29.17 % in 288 seconds +31.82 % in 299 seconds +34.47 % in 311 seconds +37.12 % in 321 seconds +40.15 % in 331 seconds +43.56 % in 343 seconds +46.21 % in 353 seconds +49.62 % in 363 seconds +53.03 % in 373 seconds +55.68 % in 383 seconds +58.71 % in 394 seconds +62.50 % in 404 seconds +65.91 % in 417 seconds +69.32 % in 427 seconds +72.73 % in 439 seconds +75.76 % in 449 seconds +79.17 % in 461 seconds +82.95 % in 473 seconds +86.36 % in 483 seconds +89.39 % in 493 seconds +92.05 % in 503 seconds +95.08 % in 513 seconds +98.11 % in 524 seconds + 0.38 % in 9 seconds + 1.14 % in 22 seconds + 2.27 % in 33 seconds + 2.65 % in 46 seconds + 3.03 % in 66 seconds + 3.41 % in 86 seconds + 3.79 % in 107 seconds + 4.17 % in 124 seconds + 5.30 % in 136 seconds + 6.44 % in 149 seconds + 7.58 % in 160 seconds + 8.71 % in 172 seconds + 9.85 % in 184 seconds +11.36 % in 194 seconds +12.88 % in 204 seconds +14.39 % in 216 seconds +16.29 % in 226 seconds +18.56 % in 237 seconds +20.08 % in 247 seconds +21.97 % in 258 seconds +24.24 % in 269 seconds +26.89 % in 280 seconds +29.55 % in 292 seconds +32.20 % in 304 seconds +34.85 % in 314 seconds +38.26 % in 324 seconds +41.29 % in 336 seconds +43.94 % in 346 seconds +46.97 % in 356 seconds +50.76 % in 368 seconds +53.79 % in 379 seconds +57.58 % in 389 seconds +60.61 % in 399 seconds +63.64 % in 411 seconds +67.42 % in 421 seconds +70.45 % in 432 seconds +73.48 % in 442 seconds +76.89 % in 453 seconds +80.30 % in 463 seconds +82.95 % in 473 seconds +86.36 % in 483 seconds +89.39 % in 493 seconds +92.42 % in 503 seconds +95.08 % in 513 seconds +98.11 % in 523 seconds + 0.38 % in 8 seconds + 1.14 % in 20 seconds + 2.27 % in 32 seconds + 2.65 % in 45 seconds + 3.03 % in 65 seconds + 3.41 % in 86 seconds + 3.79 % in 106 seconds + 4.17 % in 124 seconds + 5.30 % in 135 seconds + 6.44 % in 148 seconds + 7.58 % in 159 seconds + 8.71 % in 171 seconds + 9.85 % in 183 seconds +11.36 % in 193 seconds +12.88 % in 203 seconds +14.39 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7548 seconds + 5.28 % in 7558 seconds + 5.29 % in 7568 seconds + 5.29 % in 7578 seconds + 5.30 % in 7588 seconds + 5.31 % in 7599 seconds + 5.31 % in 7610 seconds + 5.32 % in 7620 seconds + 5.32 % in 7630 seconds + 5.32 % in 7640 seconds + 5.33 % in 7650 seconds + 5.33 % in 7660 seconds + 5.33 % in 7670 seconds + 5.34 % in 7680 seconds + 5.34 % in 7690 seconds + 5.35 % in 7700 seconds + 5.36 % in 7710 seconds + 5.37 % in 7720 seconds + 5.38 % in 7730 seconds + 5.38 % in 7741 seconds + 5.39 % in 7751 seconds + 5.40 % in 7761 seconds + 5.41 % in 7774 seconds + 5.41 % in 7784 seconds + 5.42 % in 7794 seconds + 5.42 % in 7804 seconds + 5.43 % in 7815 seconds + 5.43 % in 7825 seconds + 5.44 % in 7835 seconds + 5.44 % in 7846 seconds + 5.45 % in 7857 seconds + 5.45 % in 7867 seconds + 5.46 % in 7877 seconds + 5.47 % in 7887 seconds + 5.47 % in 7897 seconds + 5.48 % in 7907 seconds + 5.48 % in 7918 seconds + 5.49 % in 7928 seconds + 5.49 % in 7938 seconds + 5.49 % in 7949 seconds + 5.50 % in 7960 seconds + 5.51 % in 7972 seconds + 5.51 % in 7982 seconds + 5.52 % in 7992 seconds + 5.53 % in 8002 seconds + 5.54 % in 8012 seconds + 5.54 % in 8022 seconds + 5.55 % in 8032 seconds + 5.55 % in 8042 seconds + 5.55 % in 8052 seconds + 5.56 % in 8062 seconds + 5.56 % in 8072 seconds + 5.57 % in 8082 seconds + 5.57 % in 8092 seconds + 5.58 % in 8102 seconds + 5.58 % in 8112 seconds + 5.59 % in 8122 seconds + 5.59 % in 8132 seconds + 5.60 % in 8142 seconds + 5.61 % in 8152 seconds + 5.62 % in 8162 seconds + 5.62 % in 8172 seconds + 5.62 % in 8182 seconds + 5.63 % in 8193 seconds + 5.63 % in 8203 seconds + 5.64 % in 8213 seconds + 5.64 % in 8223 seconds + 5.64 % in 8233 seconds + 5.65 % in 8243 seconds diff --git a/thiophene/cc-pvdz/thiophene.nofci.out b/thiophene/cc-pvdz/thiophene.nofci.out index b5d2639..434dba0 100644 --- a/thiophene/cc-pvdz/thiophene.nofci.out +++ b/thiophene/cc-pvdz/thiophene.nofci.out @@ -3873,3 +3873,240 @@ Iter Energy S^2 Residual 91 -552.0277123713 0.267E-03 0.5349520672 0.0218651127 3924.4670 92 -552.0276927833 0.265E-03 0.5349030532 0.0218595746 3987.6372 97 -552.0274412987 0.280E-03 0.5332946825 0.0218221613 4044.0759 + 101 -552.0274259290 0.271E-03 0.5332852360 0.0218158782 4114.0965 + 103 -552.0273971395 0.269E-03 0.5330966917 0.0218120091 4146.0440 + 105 -552.0273753913 0.268E-03 0.5329547042 0.0218080256 4153.1099 + 109 -552.0273757955 0.261E-03 0.5329103473 0.0218094680 4210.8971 + 110 -552.0273628665 0.259E-03 0.5327909841 0.0218084592 4251.8603 + 113 -552.0273648150 0.257E-03 0.5327728481 0.0218097235 4273.3954 + 114 -552.0273914547 0.256E-03 0.5328787662 0.0218166391 4310.2215 + 117 -552.0273556165 0.250E-03 0.5327189575 0.0218083627 4346.3747 + 118 -552.0273609095 0.248E-03 0.5327507488 0.0218088784 4360.7365 + 119 -552.0273605400 0.246E-03 0.5327404057 0.0218088203 4382.3710 + 120 -552.0273368993 0.245E-03 0.5325544105 0.0218058244 4385.5999 + 123 -552.0273468508 0.245E-03 0.5326421187 0.0218067331 4477.2073 + 124 -552.0273385634 0.243E-03 0.5326492818 0.0218029275 4506.9523 + 134 -552.0274224002 0.232E-03 0.5331225801 0.0218180586 4544.5788 + 136 -552.0273972287 0.229E-03 0.5329353118 0.0218148810 4568.7949 + 137 -552.0273683362 0.229E-03 0.5327860803 0.0218093331 4587.9312 + 138 -552.0273694861 0.228E-03 0.5327882743 0.0218095730 4647.8233 + 142 -552.0273772477 0.219E-03 0.5329465144 0.0218065845 4662.1302 + 144 -552.0273572443 0.216E-03 0.5328090461 0.0218038137 4671.4903 + 145 -552.0273269875 0.217E-03 0.5326734446 0.0217970394 4685.4012 + 146 -552.0273378240 0.216E-03 0.5326978695 0.0218005768 4724.4624 + 148 -552.0273406712 0.211E-03 0.5327086066 0.0218014347 4736.1052 + 149 -552.0273534980 0.210E-03 0.5327881958 0.0218033691 4756.3261 + 150 -552.0273490785 0.209E-03 0.5327859865 0.0218017857 4775.3457 + 151 -552.0273302010 0.208E-03 0.5326760048 0.0217982395 4780.4397 + 152 -552.0273330844 0.207E-03 0.5326903238 0.0217986583 4804.3491 + 153 -552.0273152238 0.206E-03 0.5325608989 0.0217962660 4821.6766 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.415886 GB ] [ VIRT MEM : 13.666416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12418.513844 s ] [ CPU TIME: 861112.491970 s ] <<<<< .. + +* Number of generators 5240528 + +.. >>>>> [ RES MEM : 8.415886 GB ] [ VIRT MEM : 13.666416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12418.525594 s ] [ CPU TIME: 861112.503635 s ] <<<<< .. + +* Number of selectors 5240528 +* 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 0.8538932531729670 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.92220359 +# PT2 -0.10511164 0.00020630 +# rPT2 -0.10286947 0.00020190 +# +# E+PT2 -552.02731522 0.00020630 +# E+rPT2 -552.02507305 0.00020190 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 7.392304989745100E-003 + E = -551.922203587495 + Variance = 0.532560898854737 + PT norm = 0.147635584992989 + PT2 = -0.105111636271205 + rPT2 = -0.102869466030823 + E+PT2 = -552.027315223767 +/- 2.063021847930804E-004 + E+rPT2 = -552.025073053526 +/- 2.019014863007135E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650943125 + Ven = -1710.59174516493 + Vee = 404.129766586145 + Vecp = 0.000000000000000E+000 + T = 551.839124048169 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1042 -552.02721608 + -0.1054 -552.02683004 + -0.1076 -552.04012151 + -0.1121 -552.04283733 + -0.1204 -552.04893519 + -0.1382 -552.04715916 + -0.1685 -552.04576094 + =========== =================== + +* Number of unique beta determinants 965572 +* Number of unique alpha determinants 1008904 + +.. >>>>> [ RES MEM : 9.017071 GB ] [ VIRT MEM : 16.052765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12963.220461 s ] [ CPU TIME: 898906.759726 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) 16.88683358207345 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -551.9222035880 0.007392 0.321E-03 + 2 -551.9235863657 0.007948 0.111E-04 + 3 -551.9236086758 0.007994 0.302E-05 + 4 -551.9236114663 0.008018 0.106E-06 + 5 -551.9236117539 0.008028 0.144E-07 + 6 -551.9236117867 0.008035 0.423E-08 + 7 -551.9236117948 0.008041 0.839E-09 + 8 -551.9236117969 0.008044 0.145E-09 + 9 -551.9236117973 0.008045 0.234E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.511311 GB ] [ VIRT MEM : 27.896023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17784.228639 s ] [ CPU TIME: 1233469.543220 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.823925 GB ] [ VIRT MEM : 15.862804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17785.174815 s ] [ CPU TIME: 1233477.035172 s ] <<<<< .. + +* Energy of state 1 -551.9236117972656 +* S^2 of state 1 0.8045274754328070E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.036312 GB ] [ VIRT MEM : 14.189243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17920.320878 s ] [ CPU TIME: 1235255.516225 s ] <<<<< .. + +* Number of generators 10479004 + +.. >>>>> [ RES MEM : 8.036312 GB ] [ VIRT MEM : 14.189243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17920.343959 s ] [ CPU TIME: 1235257.174318 s ] <<<<< .. + +* Number of selectors 10479004 +* Number of comb teeth 100 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -551.9236117972656 + +.. >>>>> [ RES MEM : 9.931404 GB ] [ VIRT MEM : 16.087528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17927.710312 s ] [ CPU TIME: 1235598.407659 s ] <<<<< .. + +* Number of generators 10479004 + +.. >>>>> [ RES MEM : 9.931404 GB ] [ VIRT MEM : 16.087528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17927.732363 s ] [ CPU TIME: 1235598.429596 s ] <<<<< .. + +* Number of selectors 10479004 +* Number of comb teeth 100 +* pt2_n_tasks_max 950 +* Number of tasks 11594029 +* Number of fragmented tasks 16845 +* Number of threads for PT2 72 +* Memory (Gb) 28.02398216381669 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -552.0276366208 0.168E-02 0.5265084413 0.0215926451 1389.8819 + 4 -552.0278870997 0.113E-02 0.5287086621 0.0215998836 1676.6911 + 5 -552.0270487943 0.124E-02 0.5253881651 0.0213874826 1965.8936 + 6 -552.0273928952 0.114E-02 0.5274529773 0.0214499143 2250.4638 + 7 -552.0267604411 0.116E-02 0.5243692587 0.0213224681 2432.7984 + 8 -552.0267565879 0.981E-03 0.5247069714 0.0212913468 2704.6956 + 9 -552.0263303679 0.937E-03 0.5215606341 0.0212404607 2932.6329 + 10 -552.0261001879 0.868E-03 0.5205306439 0.0211917928 3040.2629 + 12 -552.0259674263 0.761E-03 0.5193910751 0.0211884721 3342.5060 + 13 -552.0259492701 0.694E-03 0.5184441880 0.0212242630 3374.4550 + 14 -552.0263011623 0.735E-03 0.5199726073 0.0213018045 3592.6321 + 15 -552.0260627482 0.725E-03 0.5186547375 0.0212606483 3800.4399 + 17 -552.0260495601 0.701E-03 0.5182284377 0.0212663286 3827.5809 + 18 -552.0259985101 0.662E-03 0.5183532805 0.0212410481 4000.3185 + 19 -552.0260849666 0.632E-03 0.5189671098 0.0212521885 4223.3439 + 20 -552.0260586249 0.581E-03 0.5188123838 0.0212540200 4486.4486 + 22 -552.0259158499 0.550E-03 0.5184933887 0.0212085478 4569.5473 + 23 -552.0259800081 0.522E-03 0.5189404513 0.0212174149 4640.6038 + 24 -552.0262741128 0.581E-03 0.5203384015 0.0212809873 4771.8977 + 25 -552.0264806482 0.595E-03 0.5216382971 0.0213112423 4863.6750 + 27 -552.0264058873 0.557E-03 0.5215113238 0.0212933394 5129.7518 + 28 -552.0264594244 0.539E-03 0.5219585384 0.0212985773 5362.2320 + 29 -552.0265012158 0.512E-03 0.5219407080 0.0213165236 5444.1885 + 30 -552.0267303185 0.546E-03 0.5230791980 0.0213609639 5704.7816 + 32 -552.0267185459 0.515E-03 0.5229990585 0.0213638927 5885.2903 + 33 -552.0268349599 0.509E-03 0.5236159329 0.0213851605 5969.0200 + 34 -552.0268233484 0.494E-03 0.5234374847 0.0213872923 6212.1251 + 35 -552.0268023117 0.480E-03 0.5232038433 0.0213877927 6301.6660 + 36 -552.0268454564 0.475E-03 0.5232417475 0.0214015917 6340.3559 + 37 -552.0268448819 0.462E-03 0.5231587083 0.0214035928 6384.8783 + 38 -552.0268506608 0.450E-03 0.5229948958 0.0214110246 6394.6799 + 39 -552.0268596573 0.438E-03 0.5227536332 0.0214240278 6441.9422 + 40 -552.0268739824 0.427E-03 0.5228963304 0.0214239489 6552.0450 + 41 -552.0271226251 0.439E-03 0.5242548639 0.0214693464 6690.5924 + 42 -552.0271823814 0.433E-03 0.5247527796 0.0214750327 6836.3621 + 43 -552.0272888495 0.436E-03 0.5253289303 0.0214942048 6987.0359 + 44 -552.0273861897 0.437E-03 0.5256590129 0.0215197086 6996.6741 + 45 -552.0274143040 0.423E-03 0.5258538386 0.0215235428 7018.7560 + 46 -552.0275259927 0.429E-03 0.5263851314 0.0215499428 7110.6469 + 47 -552.0274827038 0.422E-03 0.5260849619 0.0215443862 7262.7649 + 48 -552.0275841024 0.431E-03 0.5266916754 0.0215602986 7374.7019 + 50 -552.0276992016 0.423E-03 0.5273164608 0.0215820748 7482.4638 + 51 -552.0276134016 0.416E-03 0.5270495491 0.0215593285 7626.9191 + 53 -552.0275091107 0.406E-03 0.5265393129 0.0215358645 7650.4150 + 54 -552.0275171540 0.406E-03 0.5265521692 0.0215380130 7702.6448 + 55 -552.0275339672 0.399E-03 0.5266910585 0.0215383058 7824.4626 + 56 -552.0275039060 0.393E-03 0.5265817265 0.0215311735 7850.9856 + 58 -552.0275808167 0.384E-03 0.5269908157 0.0215470238 7961.9139 + 60 -552.0276913980 0.375E-03 0.5274507399 0.0215730108 8004.0719 + 61 -552.0276826486 0.369E-03 0.5275418207 0.0215669324 8029.0939 + 62 -552.0276477094 0.365E-03 0.5273240821 0.0215616962 8125.0739 + 65 -552.0277364917 0.367E-03 0.5277721115 0.0215787963 8159.7725 diff --git a/triazine/cc-pvdz/slurm-496708.out b/triazine/cc-pvdz/slurm-496708.out index 3faf07d..79336ac 100644 --- a/triazine/cc-pvdz/slurm-496708.out +++ b/triazine/cc-pvdz/slurm-496708.out @@ -463,3 +463,1383 @@ 7.68 % in 571 seconds 7.78 % in 581 seconds 7.90 % in 593 seconds + 8.02 % in 603 seconds + 8.15 % in 613 seconds + 8.26 % in 623 seconds + 8.43 % in 633 seconds + 8.54 % in 643 seconds + 8.67 % in 653 seconds + 8.79 % in 663 seconds + 8.92 % in 673 seconds + 9.02 % in 683 seconds + 9.16 % in 693 seconds + 9.29 % in 703 seconds + 9.42 % in 713 seconds + 9.56 % in 723 seconds + 9.66 % in 734 seconds + 9.73 % in 744 seconds + 9.78 % in 754 seconds + 9.81 % in 769 seconds + 9.83 % in 784 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +38.24 % in 22 seconds +70.59 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +38.24 % in 22 seconds +73.53 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +38.24 % in 22 seconds +73.53 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 13 seconds +38.24 % in 23 seconds +73.53 % in 33 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +38.24 % in 22 seconds +70.59 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +38.24 % in 22 seconds +73.53 % in 32 seconds + 2.94 % in 1 seconds +11.76 % in 12 seconds +41.18 % in 22 seconds +76.47 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +38.24 % in 22 seconds +73.53 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +38.24 % in 22 seconds +73.53 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 13 seconds +41.18 % in 23 seconds +76.47 % in 33 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +38.24 % in 22 seconds +73.53 % in 32 seconds + 0.00 % in 9 seconds + 0.01 % in 19 seconds + 0.03 % in 30 seconds + 0.06 % in 40 seconds + 0.14 % in 50 seconds + 0.23 % in 61 seconds + 0.27 % in 71 seconds + 0.41 % in 81 seconds + 0.43 % in 93 seconds + 0.48 % in 103 seconds + 0.60 % in 113 seconds + 0.67 % in 123 seconds + 0.69 % in 133 seconds + 0.83 % in 143 seconds + 0.95 % in 153 seconds + 0.99 % in 165 seconds + 1.06 % in 175 seconds + 1.20 % in 185 seconds + 1.26 % in 196 seconds + 1.31 % in 206 seconds + 1.41 % in 216 seconds + 1.49 % in 226 seconds + 1.54 % in 237 seconds + 1.62 % in 247 seconds + 1.72 % in 259 seconds + 1.80 % in 269 seconds + 1.90 % in 279 seconds + 1.99 % in 290 seconds + 2.06 % in 300 seconds + 2.13 % in 310 seconds + 2.22 % in 320 seconds + 2.30 % in 330 seconds + 2.36 % in 340 seconds + 2.46 % in 351 seconds + 2.56 % in 361 seconds + 2.65 % in 372 seconds + 2.71 % in 382 seconds + 2.79 % in 392 seconds + 2.88 % in 402 seconds + 2.94 % in 412 seconds + 3.03 % in 422 seconds + 3.10 % in 432 seconds + 3.17 % in 442 seconds + 3.28 % in 452 seconds + 3.37 % in 462 seconds + 3.44 % in 472 seconds + 3.51 % in 482 seconds + 3.59 % in 492 seconds + 3.67 % in 502 seconds + 3.71 % in 512 seconds + 3.75 % in 522 seconds + 3.84 % in 532 seconds + 3.97 % in 542 seconds + 4.03 % in 554 seconds + 4.09 % in 565 seconds + 4.17 % in 575 seconds + 4.28 % in 586 seconds + 4.37 % in 598 seconds + 4.49 % in 608 seconds + 4.60 % in 618 seconds + 4.66 % in 628 seconds + 4.74 % in 638 seconds + 4.82 % in 648 seconds + 4.89 % in 659 seconds + 4.94 % in 671 seconds + 4.99 % in 681 seconds + 5.08 % in 691 seconds + 5.16 % in 701 seconds + 5.26 % in 711 seconds + 5.33 % in 721 seconds + 5.38 % in 731 seconds + 5.45 % in 742 seconds + 5.53 % in 753 seconds + 5.59 % in 763 seconds + 5.68 % in 774 seconds + 5.78 % in 784 seconds + 5.83 % in 794 seconds + 5.93 % in 805 seconds + 6.01 % in 815 seconds + 6.08 % in 826 seconds + 6.19 % in 836 seconds + 6.25 % in 847 seconds + 6.29 % in 857 seconds + 6.37 % in 867 seconds + 6.45 % in 877 seconds + 6.50 % in 889 seconds + 6.57 % in 899 seconds + 6.63 % in 909 seconds + 6.74 % in 919 seconds + 6.80 % in 929 seconds + 6.87 % in 939 seconds + 6.92 % in 949 seconds + 6.98 % in 961 seconds + 7.06 % in 971 seconds + 7.13 % in 981 seconds + 7.18 % in 991 seconds + 7.24 % in 1001 seconds + 7.31 % in 1011 seconds + 7.38 % in 1021 seconds + 7.43 % in 1031 seconds + 7.51 % in 1041 seconds + 7.58 % in 1051 seconds + 7.65 % in 1062 seconds + 7.70 % in 1072 seconds + 7.75 % in 1082 seconds + 7.82 % in 1092 seconds + 7.88 % in 1102 seconds + 7.96 % in 1112 seconds + 8.03 % in 1122 seconds + 8.10 % in 1132 seconds + 8.15 % in 1142 seconds + 8.23 % in 1152 seconds + 8.29 % in 1162 seconds + 8.39 % in 1172 seconds + 8.46 % in 1182 seconds + 8.53 % in 1192 seconds + 8.58 % in 1202 seconds + 8.64 % in 1212 seconds + 8.69 % in 1222 seconds + 8.78 % in 1232 seconds + 8.86 % in 1242 seconds + 8.92 % in 1252 seconds + 8.97 % in 1262 seconds + 9.04 % in 1273 seconds + 9.11 % in 1283 seconds + 9.17 % in 1295 seconds + 9.25 % in 1305 seconds + 9.30 % in 1315 seconds + 9.37 % in 1325 seconds + 9.45 % in 1335 seconds + 9.53 % in 1345 seconds + 9.59 % in 1355 seconds + 9.64 % in 1365 seconds + 9.69 % in 1375 seconds + 9.76 % in 1385 seconds + 9.81 % in 1396 seconds + 9.87 % in 1407 seconds + 9.94 % in 1417 seconds + 9.99 % in 1427 seconds +10.04 % in 1437 seconds +10.12 % in 1447 seconds +10.19 % in 1458 seconds +10.26 % in 1468 seconds +10.32 % in 1478 seconds +10.40 % in 1488 seconds +10.44 % in 1498 seconds +10.49 % in 1508 seconds +10.57 % in 1518 seconds +10.63 % in 1528 seconds +10.69 % in 1538 seconds +10.73 % in 1548 seconds +10.80 % in 1558 seconds +10.86 % in 1568 seconds +10.92 % in 1578 seconds +10.99 % in 1588 seconds +11.04 % in 1598 seconds +11.09 % in 1608 seconds +11.15 % in 1618 seconds +11.23 % in 1628 seconds +11.28 % in 1638 seconds +11.37 % in 1649 seconds +11.46 % in 1659 seconds +11.53 % in 1669 seconds +11.60 % in 1679 seconds +11.65 % in 1689 seconds +11.71 % in 1704 seconds +11.79 % in 1714 seconds +11.88 % in 1725 seconds +11.91 % in 1739 seconds +11.94 % in 1750 seconds +11.99 % in 1762 seconds +12.01 % in 1778 seconds +12.03 % in 1788 seconds +12.04 % in 1806 seconds +12.05 % in 1820 seconds + 1.49 % in 3 seconds + 5.97 % in 15 seconds +10.45 % in 25 seconds +19.40 % in 36 seconds +31.34 % in 46 seconds +46.27 % in 56 seconds +62.69 % in 66 seconds +80.60 % in 76 seconds + 1.49 % in 3 seconds + 5.97 % in 15 seconds +10.45 % in 25 seconds +19.40 % in 36 seconds +31.34 % in 46 seconds +46.27 % in 56 seconds +62.69 % in 66 seconds +80.60 % in 76 seconds + 1.49 % in 2 seconds + 5.97 % in 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174 seconds +70.68 % in 184 seconds +76.69 % in 194 seconds +83.46 % in 204 seconds +90.23 % in 214 seconds +96.24 % in 224 seconds + 0.75 % in 5 seconds + 3.01 % in 15 seconds + 4.51 % in 27 seconds + 5.26 % in 37 seconds + 6.02 % in 48 seconds + 7.52 % in 58 seconds +10.53 % in 70 seconds +13.53 % in 81 seconds +16.54 % in 91 seconds +21.05 % in 101 seconds +25.56 % in 112 seconds +30.83 % in 122 seconds +36.09 % in 132 seconds +42.11 % in 142 seconds +48.87 % in 152 seconds +55.64 % in 162 seconds +62.41 % in 172 seconds +70.68 % in 182 seconds +76.69 % in 192 seconds +84.21 % in 203 seconds +90.98 % in 213 seconds +96.99 % in 223 seconds + 0.75 % in 5 seconds + 3.01 % in 16 seconds + 4.51 % in 28 seconds + 5.26 % in 38 seconds + 6.02 % in 49 seconds + 7.52 % in 60 seconds +10.53 % in 71 seconds +13.53 % in 83 seconds +17.29 % in 94 seconds +21.80 % in 105 seconds +26.32 % in 115 seconds +31.58 % in 125 seconds +36.84 % in 135 seconds +42.86 % in 145 seconds +48.87 % in 155 seconds 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+ 0.51 % in 395 seconds + 0.51 % in 405 seconds + 0.53 % in 415 seconds + 0.55 % in 425 seconds + 0.56 % in 435 seconds + 0.57 % in 445 seconds + 0.58 % in 455 seconds + 0.61 % in 466 seconds + 0.63 % in 476 seconds + 0.66 % in 486 seconds + 0.67 % in 496 seconds + 0.69 % in 506 seconds + 0.71 % in 516 seconds + 0.72 % in 526 seconds + 0.72 % in 536 seconds + 0.73 % in 548 seconds + 0.74 % in 558 seconds + 0.76 % in 569 seconds + 0.77 % in 579 seconds + 0.79 % in 589 seconds + 0.81 % in 599 seconds + 0.83 % in 609 seconds + 0.85 % in 619 seconds + 0.87 % in 629 seconds + 0.89 % in 639 seconds + 0.91 % in 650 seconds + 0.92 % in 660 seconds + 0.92 % in 671 seconds + 0.94 % in 681 seconds + 0.95 % in 691 seconds + 0.97 % in 701 seconds + 0.99 % in 711 seconds + 1.00 % in 721 seconds + 1.02 % in 732 seconds + 1.04 % in 742 seconds + 1.06 % in 752 seconds + 1.08 % in 762 seconds + 1.10 % in 772 seconds + 1.11 % in 784 seconds + 1.12 % in 794 seconds + 1.13 % in 804 seconds + 1.14 % in 814 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in 1230 seconds + 1.83 % in 1240 seconds + 1.85 % in 1250 seconds + 1.87 % in 1260 seconds + 1.89 % in 1273 seconds + 1.90 % in 1284 seconds + 1.92 % in 1294 seconds + 1.94 % in 1304 seconds + 1.95 % in 1314 seconds + 1.95 % in 1324 seconds + 1.97 % in 1334 seconds + 1.99 % in 1344 seconds + 2.01 % in 1354 seconds + 2.02 % in 1364 seconds + 2.04 % in 1374 seconds + 2.06 % in 1385 seconds + 2.07 % in 1395 seconds + 2.08 % in 1405 seconds + 2.10 % in 1415 seconds + 2.11 % in 1426 seconds + 2.14 % in 1436 seconds + 2.16 % in 1446 seconds + 2.17 % in 1456 seconds + 2.20 % in 1467 seconds + 2.21 % in 1477 seconds + 2.24 % in 1487 seconds + 2.25 % in 1498 seconds + 2.26 % in 1508 seconds + 2.27 % in 1518 seconds + 2.29 % in 1528 seconds + 2.31 % in 1538 seconds + 2.33 % in 1548 seconds + 2.35 % in 1558 seconds + 2.37 % in 1568 seconds + 2.38 % in 1579 seconds + 2.39 % in 1589 seconds + 2.41 % in 1599 seconds + 2.42 % in 1611 seconds + 2.44 % in 1624 seconds + 2.46 % in 1634 seconds + 2.47 % 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in 4906 seconds + 7.41 % in 4916 seconds + 7.42 % in 4926 seconds + 7.44 % in 4936 seconds + 7.45 % in 4946 seconds + 7.47 % in 4956 seconds + 7.48 % in 4966 seconds + 7.49 % in 4977 seconds + 7.50 % in 4987 seconds + 7.51 % in 4997 seconds + 7.52 % in 5008 seconds + 7.54 % in 5018 seconds + 7.56 % in 5028 seconds + 7.57 % in 5038 seconds + 7.59 % in 5048 seconds + 7.61 % in 5058 seconds + 7.63 % in 5069 seconds + 7.65 % in 5079 seconds + 7.66 % in 5089 seconds + 7.67 % in 5099 seconds diff --git a/triazine/cc-pvdz/triazine.fci.out b/triazine/cc-pvdz/triazine.fci.out index 0da8629..f422ee1 100644 --- a/triazine/cc-pvdz/triazine.fci.out +++ b/triazine/cc-pvdz/triazine.fci.out @@ -3104,3 +3104,715 @@ Iter Energy S^2 Residual 49 -279.5886186258 0.359E-03 0.9025248216 0.0258514897 559.0426 51 -279.5886239905 0.347E-03 0.9020293620 0.0258654454 574.5576 53 -279.5884808401 0.333E-03 0.9014122816 0.0258350894 579.7216 + 54 -279.5886132763 0.353E-03 0.9020471940 0.0258647686 605.6295 + 58 -279.5885730765 0.331E-03 0.9016002379 0.0258648325 610.9482 + 60 -279.5885777338 0.333E-03 0.9015812048 0.0258670298 613.8186 + 61 -279.5885389341 0.330E-03 0.9011776494 0.0258622964 629.5255 + 63 -279.5885389234 0.319E-03 0.9006543063 0.0258803376 640.7546 + 65 -279.5885091691 0.313E-03 0.9009131326 0.0258632344 659.3615 + 68 -279.5885802989 0.303E-03 0.9013546952 0.0258773475 664.8625 + 71 -279.5885201525 0.307E-03 0.9006802734 0.0258759712 691.2135 + 73 -279.5884904965 0.299E-03 0.9005074059 0.0258708852 700.5367 + 76 -279.5884151469 0.292E-03 0.9000443468 0.0258625870 710.4881 + 77 -279.5883876990 0.290E-03 0.8998277188 0.0258593931 725.5657 + 78 -279.5884199567 0.288E-03 0.9000676164 0.0258628736 727.1253 + 79 -279.5883665568 0.289E-03 0.8996635416 0.0258564228 743.8109 + 83 -279.5883543216 0.280E-03 0.9001511128 0.0258389012 748.0231 + 84 -279.5883669762 0.277E-03 0.9001748282 0.0258423011 772.7939 + 86 -279.5883808621 0.281E-03 0.9003891204 0.0258424503 781.2983 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.052418 GB ] [ VIRT MEM : 10.222061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1897.527664 s ] [ CPU TIME: 134246.635887 s ] <<<<< .. + +* Number of generators 655356 + +.. >>>>> [ RES MEM : 5.052418 GB ] [ VIRT MEM : 10.222061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1897.529535 s ] [ CPU TIME: 134246.768883 s ] <<<<< .. + +* Number of selectors 655356 +* 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 0.8353584389149623 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.44188510 +# PT2 -0.14649576 0.00028138 +# rPT2 -0.14280532 0.00027429 +# +# E+PT2 -279.58838086 0.00028138 +# E+rPT2 -279.58469042 0.00027429 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.267799619572368E-003 + E = -279.441885101884 + Variance = 0.900389120411148 + PT norm = 0.160755871807734 + PT2 = -0.146495760264071 + rPT2 = -0.142805320854366 + E+PT2 = -279.588380862148 +/- 2.813824631910326E-004 + E+rPT2 = -279.584690422739 +/- 2.742940332631743E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.24655249677 + Vee = 305.728470298047 + Vecp = 0.000000000000000E+000 + T = 278.968470542577 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1496 -279.62472124 + -0.1753 -279.62555738 + -0.2261 -279.61911398 + -0.2901 -279.61780367 + -0.3581 -279.61728293 + -0.4236 -279.61707042 + -0.4829 -279.61722365 + =========== =================== + +* Number of unique beta determinants 172063 +* Number of unique alpha determinants 176251 + +.. >>>>> [ RES MEM : 4.646748 GB ] [ VIRT MEM : 9.945747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1938.329154 s ] [ CPU TIME: 137152.368249 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) 2.259078636765480 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.4418851067 0.002268 0.722E-03 + 2 -279.4449901822 0.002774 0.118E-03 + 3 -279.4451267524 0.002941 0.224E-04 + 4 -279.4451815361 0.003193 0.699E-05 + 5 -279.4451945199 0.003290 0.460E-06 + 6 -279.4451956778 0.003287 0.128E-06 + 7 -279.4451959204 0.003281 0.140E-07 + 8 -279.4451959607 0.003278 0.307E-08 + 9 -279.4451959675 0.003277 0.387E-09 + 10 -279.4451959687 0.003276 0.656E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.542000 GB ] [ VIRT MEM : 11.071945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2329.602174 s ] [ CPU TIME: 164626.292799 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.311550 GB ] [ VIRT MEM : 9.605625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2329.738832 s ] [ CPU TIME: 164631.656806 s ] <<<<< .. + +* Energy of state 1 -279.4451959686795 +* S^2 of state 1 0.3276210815615312E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.323296 GB ] [ VIRT MEM : 9.620308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2361.813573 s ] [ CPU TIME: 164915.240035 s ] <<<<< .. + +* Number of generators 1310712 + +.. >>>>> [ RES MEM : 4.323296 GB ] [ VIRT MEM : 9.620308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2361.817061 s ] [ CPU TIME: 164915.490826 s ] <<<<< .. + +* Number of selectors 1310712 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -279.4451959686795 + +.. >>>>> [ RES MEM : 4.439808 GB ] [ VIRT MEM : 9.737988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2362.529580 s ] [ CPU TIME: 164965.792222 s ] <<<<< .. + +* Number of generators 1310712 + +.. >>>>> [ RES MEM : 4.439808 GB ] [ VIRT MEM : 9.737988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2362.532888 s ] [ CPU TIME: 164966.030083 s ] <<<<< .. + +* Number of selectors 1310712 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1929960 +* Number of fragmented tasks 41016 +* Number of threads for PT2 72 +* Memory (Gb) 14.20576919704676 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5907814091 0.256E-02 0.9080826047 0.0253634440 215.2868 + 4 -279.5908411906 0.170E-02 0.9074955571 0.0253603229 233.8129 + 5 -279.5899486545 0.160E-02 0.9031702582 0.0251981403 271.0718 + 6 -279.5904828354 0.141E-02 0.9047809531 0.0252992362 273.9068 + 7 -279.5901795080 0.128E-02 0.9018986655 0.0252769932 298.8584 + 8 -279.5902862628 0.111E-02 0.9023778219 0.0252835821 348.3748 + 10 -279.5904812118 0.875E-03 0.9024184856 0.0253640739 362.0388 + 11 -279.5906545252 0.809E-03 0.9032581213 0.0253986784 372.0188 + 12 -279.5905370024 0.746E-03 0.9017328968 0.0254054450 385.8498 + 13 -279.5906121727 0.690E-03 0.9042742179 0.0253670542 442.3520 + 14 -279.5906526171 0.653E-03 0.9051534341 0.0253638933 445.3029 + 15 -279.5906329495 0.608E-03 0.9049573710 0.0253616567 477.4258 + 17 -279.5906665659 0.550E-03 0.9056356645 0.0253571326 478.8898 + 18 -279.5905768578 0.526E-03 0.9050356979 0.0253484412 527.3038 + 19 -279.5903172704 0.562E-03 0.9031553101 0.0253120241 531.3908 + 20 -279.5901374624 0.563E-03 0.9016185984 0.0252911874 532.6089 + 21 -279.5898154062 0.612E-03 0.8997262170 0.0252242798 551.9372 + 22 -279.5900218672 0.620E-03 0.9010251787 0.0252598619 571.5471 + 23 -279.5898995381 0.605E-03 0.8999869459 0.0252429556 585.1872 + 24 -279.5897010081 0.612E-03 0.8982394140 0.0252266363 589.4068 + 25 -279.5896295998 0.591E-03 0.8972587772 0.0252272260 622.4838 + 27 -279.5899751026 0.629E-03 0.9007449696 0.0252555043 641.5238 + 28 -279.5898652501 0.616E-03 0.8992792212 0.0252569801 663.1155 + 29 -279.5897842980 0.600E-03 0.8982327799 0.0252533010 703.2036 + 31 -279.5896478738 0.561E-03 0.8982174780 0.0251946931 727.0338 + 32 -279.5898310982 0.573E-03 0.8994261894 0.0252258886 747.9069 + 33 -279.5899183701 0.562E-03 0.9003760425 0.0252322125 765.3658 + 34 -279.5896847240 0.594E-03 0.8988620705 0.0251895489 789.0288 + 35 -279.5896731891 0.577E-03 0.8986351611 0.0251905387 802.8908 + 36 -279.5896887567 0.561E-03 0.8988098124 0.0251879113 827.3448 + 39 -279.5898517748 0.535E-03 0.8991037420 0.0252393242 839.1434 + 40 -279.5898045693 0.524E-03 0.8987616042 0.0252331249 865.9788 + 41 -279.5898496037 0.513E-03 0.8995183081 0.0252250934 900.0039 + 42 -279.5899270545 0.506E-03 0.8994908764 0.0252545060 910.5241 + 43 -279.5898864875 0.496E-03 0.8987727612 0.0252580610 921.6298 + 44 -279.5899614263 0.490E-03 0.8992350655 0.0252707783 957.0188 + 47 -279.5897179841 0.453E-03 0.8979696761 0.0252194595 968.1138 + 49 -279.5897150527 0.446E-03 0.8981179574 0.0252143891 983.3008 + 50 -279.5898834622 0.468E-03 0.8995743491 0.0252333856 1035.1508 + 52 -279.5901344719 0.489E-03 0.9010598934 0.0252769151 1039.1597 + 53 -279.5901546690 0.475E-03 0.9007424238 0.0252966232 1049.5368 + 54 -279.5902876394 0.485E-03 0.9013648106 0.0253235197 1054.9580 + 56 -279.5902076900 0.471E-03 0.9006967751 0.0253155037 1059.9599 + 58 -279.5900616646 0.467E-03 0.8994963212 0.0253006385 1110.3268 + 61 -279.5900225332 0.449E-03 0.8995855163 0.0252841027 1138.5978 + 63 -279.5901315147 0.439E-03 0.9003639955 0.0252971622 1152.7098 + 65 -279.5901052860 0.429E-03 0.8999648985 0.0252979327 1161.1648 + 67 -279.5900902395 0.421E-03 0.8997482370 0.0252981696 1164.4713 + 69 -279.5900948639 0.409E-03 0.8997522395 0.0253006210 1179.1438 + 70 -279.5900484544 0.406E-03 0.8991631325 0.0252989132 1201.3449 + 71 -279.5900180787 0.401E-03 0.8990213204 0.0252926061 1233.3118 + 72 -279.5899966396 0.396E-03 0.8990370905 0.0252875138 1236.6721 + 73 -279.5900599628 0.396E-03 0.8992019171 0.0253039764 1239.8468 + 74 -279.5900112659 0.373E-03 0.8986143685 0.0253053327 1255.9178 + 75 -279.5900126431 0.368E-03 0.8986099282 0.0253045984 1289.8908 + 78 -279.5901435777 0.364E-03 0.8998867406 0.0253150751 1298.3588 + 79 -279.5901590765 0.360E-03 0.9000268600 0.0253165469 1323.4728 + 80 -279.5901601154 0.356E-03 0.9000239573 0.0253168028 1336.1918 + 81 -279.5901829892 0.352E-03 0.9000348312 0.0253231503 1340.2578 + 84 -279.5901054345 0.343E-03 0.8991885675 0.0253181916 1353.3108 + 85 -279.5901201270 0.339E-03 0.8993990939 0.0253190604 1380.0568 + 86 -279.5900653981 0.340E-03 0.8987796327 0.0253169120 1391.4078 + 87 -279.5900692386 0.336E-03 0.8988648000 0.0253180369 1416.8571 + 91 -279.5899998927 0.317E-03 0.8983300517 0.0253076664 1419.3688 + 92 -279.5900892534 0.326E-03 0.8988095356 0.0253245906 1478.6890 + 96 -279.5899909347 0.320E-03 0.8979689079 0.0253157585 1483.1058 + 98 -279.5899650034 0.315E-03 0.8977650140 0.0253119501 1517.7488 + 100 -279.5900295610 0.314E-03 0.8982775437 0.0253205376 1549.7908 + 104 -279.5899304408 0.313E-03 0.8978192558 0.0253028101 1552.9099 + 105 -279.5899356045 0.310E-03 0.8977458351 0.0253057430 1574.6659 + 108 -279.5899501094 0.305E-03 0.8975268312 0.0253145739 1603.3919 + 113 -279.5899133057 0.297E-03 0.8973080673 0.0253073216 1665.7665 + 114 -279.5899237727 0.294E-03 0.8973223053 0.0253102982 1679.8388 + 118 -279.5900227340 0.291E-03 0.8982253445 0.0253160424 1689.5449 + 120 -279.5900137632 0.287E-03 0.8982058778 0.0253150790 1692.6759 + 121 -279.5900003247 0.285E-03 0.8981777110 0.0253119682 1723.3688 + 123 -279.5899622701 0.281E-03 0.8977717092 0.0253087815 1725.0955 + 124 -279.5899169578 0.283E-03 0.8974127976 0.0253030309 1756.8754 + 126 -279.5899239994 0.279E-03 0.8975132342 0.0253034409 1772.5992 + 128 -279.5899930761 0.286E-03 0.8981838067 0.0253098530 1780.0619 + 131 -279.5900432578 0.285E-03 0.8983633293 0.0253208127 1814.8595 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.505871 GB ] [ VIRT MEM : 10.604328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4183.460868 s ] [ CPU TIME: 294987.005559 s ] <<<<< .. + +* Number of generators 1310712 + +.. >>>>> [ RES MEM : 5.505871 GB ] [ VIRT MEM : 10.604328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4183.464192 s ] [ CPU TIME: 294987.244670 s ] <<<<< .. + +* Number of selectors 1310712 +* 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 0.8373989842148443 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.44519597 +# PT2 -0.14491532 0.00027905 +# rPT2 -0.14133462 0.00027216 +# +# E+PT2 -279.59011129 0.00027905 +# E+rPT2 -279.58653059 0.00027216 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 3.276210815615312E-003 + E = -279.445195968679 + Variance = 0.898669613375416 + PT norm = 0.159169257231374 + PT2 = -0.144915316422793 + rPT2 = -0.141334624563736 + E+PT2 = -279.590111285102 +/- 2.790510610833282E-004 + E+rPT2 = -279.586530593243 +/- 2.721560282645250E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.24690352489 + Vee = 305.719189612342 + Vecp = 0.000000000000000E+000 + T = 278.974791389601 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1428 -279.76337187 + -0.1496 -279.64238091 + -0.1753 -279.62903818 + -0.2261 -279.62108770 + -0.2901 -279.61916722 + -0.3581 -279.61836232 + -0.4236 -279.61798512 + =========== =================== + +* Number of unique beta determinants 350317 +* Number of unique alpha determinants 353118 + +.. >>>>> [ RES MEM : 5.555584 GB ] [ VIRT MEM : 10.947002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4274.684725 s ] [ CPU TIME: 301432.978038 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) 4.519852455705404 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.4451959689 0.003276 0.283E-03 + 2 -279.4464897017 0.003600 0.121E-04 + 3 -279.4465047364 0.003583 0.211E-05 + 4 -279.4465082495 0.003597 0.372E-06 + 5 -279.4465090873 0.003615 0.449E-07 + 6 -279.4465091889 0.003612 0.109E-07 + 7 -279.4465092108 0.003612 0.174E-08 + 8 -279.4465092157 0.003612 0.314E-09 + 9 -279.4465092164 0.003612 0.331E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.788891 GB ] [ VIRT MEM : 13.760967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5064.801369 s ] [ CPU TIME: 356873.195541 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.445210 GB ] [ VIRT MEM : 10.829803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5065.082594 s ] [ CPU TIME: 356880.032408 s ] <<<<< .. + +* Energy of state 1 -279.4465092163595 +* S^2 of state 1 0.3611673238466779E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.293255 GB ] [ VIRT MEM : 10.290844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5097.696168 s ] [ CPU TIME: 357348.881373 s ] <<<<< .. + +* Number of generators 2621413 + +.. >>>>> [ RES MEM : 5.293255 GB ] [ VIRT MEM : 10.290844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5097.702505 s ] [ CPU TIME: 357349.336157 s ] <<<<< .. + +* Number of selectors 2621413 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -279.4465092163595 + +.. >>>>> [ RES MEM : 5.571014 GB ] [ VIRT MEM : 10.569145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5099.355351 s ] [ CPU TIME: 357452.392767 s ] <<<<< .. + +* Number of generators 2621413 + +.. >>>>> [ RES MEM : 5.571014 GB ] [ VIRT MEM : 10.569145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5099.361580 s ] [ CPU TIME: 357452.840370 s ] <<<<< .. + +* Number of selectors 2621413 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3664921 +* Number of fragmented tasks 41261 +* Number of threads for PT2 72 +* Memory (Gb) 28.40624064397067 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5902553406 0.166E-02 0.8864538748 0.0252507966 366.0866 + 4 -279.5909396982 0.132E-02 0.8919910416 0.0253465791 391.8526 + 5 -279.5908552329 0.100E-02 0.8935809541 0.0252802047 474.5075 + 6 -279.5913333842 0.953E-03 0.8986054968 0.0253009844 507.6232 + 7 -279.5917596291 0.849E-03 0.9029375785 0.0253301187 550.4731 + 8 -279.5911896084 0.940E-03 0.8989649770 0.0252592891 611.3567 + 9 -279.5912392525 0.827E-03 0.9001748740 0.0252563111 685.2445 + 12 -279.5912663130 0.994E-03 0.9041030326 0.0251410600 747.8845 + 13 -279.5909331518 0.974E-03 0.9009838903 0.0251144923 792.5405 + 14 -279.5906440209 0.947E-03 0.8996260207 0.0250587389 821.4005 + 15 -279.5908305468 0.901E-03 0.9007029872 0.0250900481 878.7906 + 17 -279.5904691715 0.838E-03 0.8976495137 0.0250497217 905.7368 + 18 -279.5903543929 0.798E-03 0.8953887771 0.0250623312 947.0162 + 19 -279.5904980441 0.768E-03 0.8968707954 0.0250658945 998.5195 + 20 -279.5900153841 0.875E-03 0.8922276555 0.0250315634 1023.6856 + 21 -279.5899062356 0.839E-03 0.8906769266 0.0250293206 1057.5542 + 22 -279.5897821676 0.809E-03 0.8901976235 0.0250027626 1121.0987 + 23 -279.5896557262 0.783E-03 0.8893869614 0.0249787943 1141.7814 + 24 -279.5896319223 0.750E-03 0.8886235886 0.0249904280 1169.0012 + 25 -279.5898944419 0.767E-03 0.8907681587 0.0250179247 1176.7736 + 26 -279.5898937761 0.736E-03 0.8909206752 0.0250152015 1226.1145 + 27 -279.5899196010 0.709E-03 0.8913026582 0.0250159735 1270.0915 + 28 -279.5901471992 0.720E-03 0.8941795796 0.0250250515 1291.5585 + 29 -279.5901747050 0.724E-03 0.8936901875 0.0250443445 1324.7076 + 30 -279.5902589532 0.705E-03 0.8940614189 0.0250640289 1378.4398 + 31 -279.5902957358 0.682E-03 0.8943215648 0.0250727778 1428.8395 + 33 -279.5905096217 0.664E-03 0.8952432032 0.0251153592 1517.8064 + 34 -279.5904697822 0.645E-03 0.8948765707 0.0251090260 1529.6204 + 35 -279.5905145255 0.628E-03 0.8958245373 0.0250966750 1576.5885 + 36 -279.5906886503 0.621E-03 0.8970831064 0.0251194187 1598.8575 + 38 -279.5905964435 0.592E-03 0.8964950875 0.0251023402 1623.4305 + 39 -279.5907101559 0.588E-03 0.8970491077 0.0251274617 1682.9601 + 41 -279.5907204606 0.559E-03 0.8972184038 0.0251219595 1735.4856 + 42 -279.5906704055 0.548E-03 0.8966189441 0.0251201716 1792.8725 + 43 -279.5906695761 0.535E-03 0.8968193644 0.0251149495 1815.0855 + 44 -279.5906520038 0.516E-03 0.8968761728 0.0251069231 1834.0026 + 45 -279.5906582109 0.504E-03 0.8967520285 0.0251120131 1846.4036 + 47 -279.5906282462 0.486E-03 0.8964790876 0.0251127494 1895.0988 + 48 -279.5906923135 0.480E-03 0.8971292509 0.0251172234 1955.2349 + 50 -279.5906242969 0.463E-03 0.8971302353 0.0250930380 1965.0770 + 51 -279.5907579042 0.473E-03 0.8978230602 0.0251173197 1999.5905 + 52 -279.5906226222 0.468E-03 0.8966736512 0.0251020809 2061.3075 + 53 -279.5905922135 0.460E-03 0.8963761053 0.0251001194 2078.1239 + 54 -279.5907066374 0.466E-03 0.8970467081 0.0251204256 2084.1844 + 55 -279.5907182762 0.458E-03 0.8967764957 0.0251304403 2130.2587 + 58 -279.5906750625 0.461E-03 0.8962600354 0.0251297554 2182.3955 + 61 -279.5906266699 0.436E-03 0.8962270923 0.0251132204 2187.7345 + 62 -279.5906400042 0.429E-03 0.8962388407 0.0251176564 2242.9275 + 63 -279.5906737980 0.424E-03 0.8963381478 0.0251273036 2297.7899 + 65 -279.5905788257 0.419E-03 0.8956320835 0.0251153597 2299.5436 + 67 -279.5905921498 0.408E-03 0.8956757052 0.0251163482 2312.5145 + 68 -279.5905828191 0.402E-03 0.8956706206 0.0251129320 2327.1745 + 69 -279.5905723192 0.396E-03 0.8956098998 0.0251095650 2384.4825 + 70 -279.5906035175 0.391E-03 0.8958943211 0.0251137536 2413.1643 + 71 -279.5905164222 0.396E-03 0.8951548684 0.0251026359 2439.6416 + 75 -279.5904018956 0.385E-03 0.8942852276 0.0250926298 2484.0115 + 77 -279.5904074389 0.376E-03 0.8939981381 0.0251010655 2566.9175 + 78 -279.5903911762 0.372E-03 0.8938417211 0.0250996435 2608.1134 + 79 -279.5903345274 0.371E-03 0.8934238230 0.0250923529 2627.0039 + 80 -279.5903128986 0.367E-03 0.8932278368 0.0250913629 2630.1463 + 84 -279.5902277402 0.360E-03 0.8924293876 0.0250826335 2684.5395 + 85 -279.5902561173 0.356E-03 0.8926998385 0.0250841573 2692.4946 + 86 -279.5902520698 0.352E-03 0.8927457855 0.0250812575 2757.5108 + 88 -279.5901873892 0.354E-03 0.8920785506 0.0250810188 2760.6995 + 90 -279.5902573578 0.357E-03 0.8925248140 0.0250926259 2802.4201 + 91 -279.5902407734 0.353E-03 0.8925766554 0.0250861224 2835.6244 + 93 -279.5902553448 0.346E-03 0.8926524179 0.0250874775 2874.7177 + 95 -279.5902493675 0.339E-03 0.8925333337 0.0250886601 2877.2285 + 96 -279.5902758748 0.337E-03 0.8928404234 0.0250914097 2933.0874 + 97 -279.5903073599 0.335E-03 0.8930938350 0.0250954318 2963.0387 + 101 -279.5902466036 0.326E-03 0.8925367681 0.0250872387 2966.5935 + 103 -279.5902289910 0.331E-03 0.8924853341 0.0250810268 3050.9235 + 104 -279.5902397718 0.328E-03 0.8926158978 0.0250812922 3085.2660 + 107 -279.5902114234 0.321E-03 0.8920298021 0.0250853807 3098.6110 + 108 -279.5901761283 0.320E-03 0.8916166469 0.0250843728 3122.2786 + 111 -279.5901612112 0.312E-03 0.8916498219 0.0250817893 3124.2115 + 112 -279.5901461677 0.310E-03 0.8914540589 0.0250820417 3151.7020 + 113 -279.5901425645 0.307E-03 0.8914296507 0.0250819060 3234.0705 + 115 -279.5901333595 0.303E-03 0.8914067428 0.0250805392 3272.7836 + 117 -279.5901185919 0.298E-03 0.8910762924 0.0250832958 3281.1595 + 120 -279.5901596705 0.289E-03 0.8914289114 0.0250849824 3376.2000 + 124 -279.5900845560 0.285E-03 0.8910663907 0.0250695886 3446.8626 + 125 -279.5900943011 0.282E-03 0.8910477129 0.0250724256 3461.0634 + 126 -279.5901027163 0.280E-03 0.8910584907 0.0250744667 3486.5925 + 128 -279.5900558426 0.281E-03 0.8906843512 0.0250688854 3516.4612 + 132 -279.5901179755 0.278E-03 0.8909180986 0.0250830637 3576.4133 + 135 -279.5901476238 0.275E-03 0.8911200953 0.0250854412 3580.3212 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.588139 GB ] [ VIRT MEM : 12.150955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8690.923964 s ] [ CPU TIME: 612084.342559 s ] <<<<< .. + +* Number of generators 2621413 + +.. >>>>> [ RES MEM : 7.588139 GB ] [ VIRT MEM : 12.150955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8690.930209 s ] [ CPU TIME: 612084.791419 s ] <<<<< .. + +* Number of selectors 2621413 +* 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 0.8388114261006351 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.44650922 +# PT2 -0.14363841 0.00027450 +# rPT2 -0.14012335 0.00026778 +# +# E+PT2 -279.59014762 0.00027450 +# E+rPT2 -279.58663257 0.00026778 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.611673238466779E-003 + E = -279.446509216359 + Variance = 0.891120095325872 + PT norm = 0.158383841295008 + PT2 = -0.143638407465106 + rPT2 = -0.140123351375753 + E+PT2 = -279.590147623825 +/- 2.745000932680898E-004 + E+rPT2 = -279.586632567735 +/- 2.677826474164006E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.24787660243 + Vee = 305.716149267490 + Vecp = 0.000000000000000E+000 + T = 278.977491564315 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1413 -279.59842925 + -0.1428 -279.69098876 + -0.1496 -279.64406308 + -0.1753 -279.63008999 + -0.2261 -279.62194706 + -0.2901 -279.61983513 + -0.3581 -279.61892953 + =========== =================== + +* Number of unique beta determinants 653931 +* Number of unique alpha determinants 669217 + +.. >>>>> [ RES MEM : 7.288197 GB ] [ VIRT MEM : 12.814701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8928.837828 s ] [ CPU TIME: 628729.706509 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) 8.930220462381840 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.4465092170 0.003612 0.309E-03 + 2 -279.4479654490 0.004059 0.115E-04 + 3 -279.4479801001 0.004094 0.216E-05 + 4 -279.4479842459 0.004152 0.473E-06 + 5 -279.4479855987 0.004199 0.880E-07 + 6 -279.4479857888 0.004203 0.138E-07 + 7 -279.4479858179 0.004201 0.242E-08 + 8 -279.4479858245 0.004200 0.396E-09 + 9 -279.4479858254 0.004200 0.482E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.798035 GB ] [ VIRT MEM : 18.499657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11014.865923 s ] [ CPU TIME: 774308.088746 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.954472 GB ] [ VIRT MEM : 12.482063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11015.350339 s ] [ CPU TIME: 774315.234888 s ] <<<<< .. + +* Energy of state 1 -279.4479858253895 +* S^2 of state 1 0.4199707323998547E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.887737 GB ] [ VIRT MEM : 12.007427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11083.693587 s ] [ CPU TIME: 775194.271239 s ] <<<<< .. + +* Number of generators 5242764 + +.. >>>>> [ RES MEM : 6.887737 GB ] [ VIRT MEM : 12.007427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11083.705710 s ] [ CPU TIME: 775195.142356 s ] <<<<< .. + +* Number of selectors 5242764 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -279.4479858253895 + +.. >>>>> [ RES MEM : 7.533367 GB ] [ VIRT MEM : 12.267441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11087.449234 s ] [ CPU TIME: 775387.892543 s ] <<<<< .. + +* Number of generators 5242764 + +.. >>>>> [ RES MEM : 7.533367 GB ] [ VIRT MEM : 12.267441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11087.460769 s ] [ CPU TIME: 775387.903991 s ] <<<<< .. + +* Number of selectors 5242764 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 6977164 +* Number of fragmented tasks 41584 +* Number of threads for PT2 72 +* Memory (Gb) 29.34312137320638 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5903380167 0.102E-02 0.8859061553 0.0247349805 627.5137 + 4 -279.5905868216 0.733E-03 0.8869489945 0.0248185652 799.8572 + 5 -279.5912331524 0.886E-03 0.8895550617 0.0249608355 926.7800 + 6 -279.5915981435 0.810E-03 0.8944668566 0.0249611645 1051.7385 + 7 -279.5910827929 0.952E-03 0.8915494612 0.0248879180 1163.0713 + 8 -279.5905499195 0.988E-03 0.8841364845 0.0248991012 1330.5765 + 9 -279.5909892687 0.979E-03 0.8879788341 0.0249434005 1425.7551 + 10 -279.5911733019 0.893E-03 0.8909412563 0.0249371347 1459.7523 + 11 -279.5904771135 0.108E-02 0.8875145086 0.0247899977 1548.1433 + 12 -279.5906697714 0.974E-03 0.8884340168 0.0248307974 1671.4274 + 13 -279.5910261583 0.966E-03 0.8895682419 0.0249129896 1730.2852 + 14 -279.5909897659 0.893E-03 0.8899900880 0.0248822831 1865.2473 + 15 -279.5911896510 0.855E-03 0.8923916357 0.0248865983 1993.2033 + 17 -279.5917556879 0.952E-03 0.8977751102 0.0249320639 2039.9705 + 18 -279.5917335785 0.897E-03 0.8971654384 0.0249517188 2129.5878 + 19 -279.5918844011 0.861E-03 0.8977234891 0.0249825380 2257.8423 + 20 -279.5914728549 0.885E-03 0.8949401324 0.0249147659 2326.1661 + 21 -279.5913688832 0.848E-03 0.8938587778 0.0249137225 2354.3283 + 22 -279.5915858453 0.837E-03 0.8952696757 0.0249541226 2448.6183 + 23 -279.5915375241 0.801E-03 0.8948776381 0.0249504202 2507.5403 + 24 -279.5915181902 0.767E-03 0.8948644842 0.0249445501 2616.3393 + 25 -279.5912302713 0.791E-03 0.8922637288 0.0249136883 2671.4103 + 26 -279.5911505772 0.764E-03 0.8919071961 0.0248963570 2697.1223 + 27 -279.5909859867 0.753E-03 0.8898688926 0.0248970601 2843.7559 + 28 -279.5908714710 0.735E-03 0.8895619492 0.0248634470 2934.8078 + 29 -279.5910704996 0.722E-03 0.8899994935 0.0249241935 3066.6373 + 30 -279.5911093695 0.699E-03 0.8901971215 0.0249336161 3144.6723 + 31 -279.5910968140 0.676E-03 0.8899363621 0.0249345468 3213.3575 + 32 -279.5911138671 0.654E-03 0.8896298207 0.0249467998 3312.4913 + 33 -279.5910006780 0.644E-03 0.8892706489 0.0249130319 3363.1503 + 34 -279.5910380083 0.626E-03 0.8897124176 0.0249101574 3507.6123 + 35 -279.5909289575 0.590E-03 0.8888055672 0.0248964439 3581.0333 + 36 -279.5911116692 0.602E-03 0.8901712118 0.0249245327 3659.6473 + 37 -279.5910828244 0.586E-03 0.8901510982 0.0249147867 3744.3953 + 38 -279.5911257228 0.572E-03 0.8905530725 0.0249154980 3746.0564 + 39 -279.5912577207 0.573E-03 0.8911591312 0.0249422602 3842.5560 + 40 -279.5912091533 0.560E-03 0.8910072594 0.0249312233 3895.9874 + 41 -279.5911511562 0.549E-03 0.8904466222 0.0249274830 3974.0963 + 42 -279.5911151157 0.537E-03 0.8902211487 0.0249187684 4070.9723 + 43 -279.5910011172 0.537E-03 0.8894778818 0.0249026870 4163.7894 + 44 -279.5910215731 0.507E-03 0.8895628769 0.0249098131 4167.8004 + 45 -279.5909397018 0.502E-03 0.8887294443 0.0249028007 4267.7437 + 46 -279.5908557820 0.498E-03 0.8879903430 0.0248928922 4275.3512 + 47 -279.5907800960 0.494E-03 0.8875875380 0.0248794627 4452.8574 + 50 -279.5908936168 0.462E-03 0.8882465335 0.0249044322 4553.6657 + 51 -279.5908841409 0.453E-03 0.8881083842 0.0249046282 4629.0916 + 52 -279.5907844590 0.455E-03 0.8877322297 0.0248819086 4695.8314 + 54 -279.5906719870 0.447E-03 0.8869822444 0.0248625095 4783.0762 + 55 -279.5905741746 0.449E-03 0.8862093625 0.0248503737 4899.6868 + 58 -279.5906430137 0.440E-03 0.8867912609 0.0248588716 4960.9977 + 60 -279.5904561282 0.443E-03 0.8857250549 0.0248235249 5057.5087 + 61 -279.5903882523 0.441E-03 0.8852495906 0.0248113428 5070.0314 + 62 -279.5903965117 0.434E-03 0.8854318422 0.0248098372 5071.5981