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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec

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This commit is contained in:
Pierre-Francois Loos 2021-07-30 11:36:25 +02:00
commit 5d84fc7a2b
42 changed files with 130575 additions and 1 deletions
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3
data_AS/tetrazine_no.dat
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@ -22,4 +22,5 @@
5242880 -295.4419450547 -0.1059464235 0.0002113867 -0.1042348367 0.0002079717
10485760 -295.4556825531 -0.0946503190 0.0001898851 -0.0933201723 0.0001872166
20971520 -295.4696799692 -0.0833388224 0.0001662830 -0.0823358822 0.0001642819
41943040 -295.4836014146 -0.0717965854 0.0002140000 -0.0710724284 0.0002118415
41943040 -295.4836014149 -0.0720955851 0.0001410000 -0.0713652333 0.0001395716
83886080 -295.4969845600 -0.0627194400 0.0007790000 -0.0621822476 0.0007723279

652
output/benzene.nofci3.out Normal file
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@ -0,0 +1,652 @@
Master : irene4320
Slaves : irene4329,irene4334,irene4328,irene4343,irene4325,irene4333,irene4341,irene4342,irene4336,irene4322,irene4324,irene4338,irene4326,irene4337,irene4335,irene4323,irene4344,irene4332,irene4339
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform benzene
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 29/07/2021 16:02:38
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : benzene
Task server running : tcp://10.131.1.179:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.015137 GB ] [ VIRT MEM : 0.202271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000272 s ] [ CPU TIME: 0.045131 s ] <<<<< ..
* mo_label Natural
* Number of determinants 83886080
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037620 s ] [ CPU TIME: 0.559440 s ] <<<<< ..
* mo_num 114
* N_int 2
* Dimension of the psi arrays 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039919 s ] [ CPU TIME: 0.854960 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040737 s ] [ CPU TIME: 0.959808 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042620 s ] [ CPU TIME: 1.199645 s ] <<<<< ..
Read mo_coef
Starting slaves
Read psi_det
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 6.271111 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.960131 s ] [ CPU TIME: 4345.819533 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 6.271111 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.960852 s ] [ CPU TIME: 4345.819827 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.271111 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.961501 s ] [ CPU TIME: 4345.820065 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 2350502
* Number of unique beta determinants 2350645
MO map initialized: 21487290
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 18.778072 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.193264 s ] [ CPU TIME: 8449.448890 s ] <<<<< ..
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 18.778072 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.194144 s ] [ CPU TIME: 8449.565167 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 18.780029 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.198487 s ] [ CPU TIME: 8450.119022 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 18.780029 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.210779 s ] [ CPU TIME: 8451.681033 s ] <<<<< ..
AO map initialized : 26357430
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 18.780090 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.216688 s ] [ CPU TIME: 8452.422222 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 18.780090 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.217422 s ] [ CPU TIME: 8452.515428 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 18.780140 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.221427 s ] [ CPU TIME: 8453.003407 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 18.780140 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.222321 s ] [ CPU TIME: 8453.117277 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 18.780148 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.227952 s ] [ CPU TIME: 8453.780525 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 18.780148 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.233000 s ] [ CPU TIME: 8454.365025 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 18.780148 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.234177 s ] [ CPU TIME: 8454.514338 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 18.780231 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.238026 s ] [ CPU TIME: 8454.992657 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 18.788326 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.364533 s ] [ CPU TIME: 8466.405936 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 18.788521 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.367457 s ] [ CPU TIME: 8466.780475 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 18.788620 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.373574 s ] [ CPU TIME: 8467.559235 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 18.788620 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.378029 s ] [ CPU TIME: 8468.125603 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.788631 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.381369 s ] [ CPU TIME: 8468.550781 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0805 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 162.047611236572 MB
Number of AO integrals : 13766439
cpu time : 498.767426000000 s
wall time : 4.24231314659119 s ( x 117.569686339815 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 18.959213 GB ] [ VIRT MEM : 32.817886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.454667 s ] [ CPU TIME: 8950.492801 s ] <<<<< ..
Buffers : 51.06487 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 20.299137 GB ] [ VIRT MEM : 37.384212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.545283 s ] [ CPU TIME: 8960.495999 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 20.299137 GB ] [ VIRT MEM : 37.384212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.546249 s ] [ CPU TIME: 8960.623169 s ] <<<<< ..
9.166667 % in 3.33202505111694 s 172.247936248779 MB
Molecular integrals provided:
Size of MO map 172.584774017334 MB
Number of MO integrals: 11321099
cpu time : 419.806519000002 s
wall time : 3.82104802131653 s ( x 109.866852407513 )
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.596859 GB ] [ VIRT MEM : 35.060711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.527470 s ] [ CPU TIME: 9401.998225 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.596859 GB ] [ VIRT MEM : 35.060711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.528366 s ] [ CPU TIME: 9402.103673 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.596859 GB ] [ VIRT MEM : 35.060711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.539640 s ] [ CPU TIME: 9403.378918 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.603706 GB ] [ VIRT MEM : 35.116196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.700162 s ] [ CPU TIME: 9423.626695 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.603706 GB ] [ VIRT MEM : 35.116196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.701035 s ] [ CPU TIME: 9423.740413 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.604080 GB ] [ VIRT MEM : 35.116196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.756555 s ] [ CPU TIME: 9430.847128 s ] <<<<< ..
Providing the one-electron integrals
* Target number of threads for <Psi|H|Psi> 128
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 20.122345 GB ] [ VIRT MEM : 29.688679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2337.986870 s ] [ CPU TIME: 12156.605303 s ] <<<<< ..
* Number of determinants 83886080
Read psi_det
Read psi_coef 83886080 1
* Number of unique alpha determinants 2350502
* Number of unique beta determinants 2350645
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 22.662735 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4059.181489 s ] [ CPU TIME: 18738.325003 s ] <<<<< ..
.. >>>>> [ RES MEM : 22.662735 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4059.181667 s ] [ CPU TIME: 18738.325151 s ] <<<<< ..
* Nuclear repulsion energy 203.8798184649945
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 22.662899 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4059.201372 s ] [ CPU TIME: 18738.325926 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 22.662899 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4059.214744 s ] [ CPU TIME: 18738.326275 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 22.662899 GB ] [ VIRT MEM : 32.193020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4059.226724 s ] [ CPU TIME: 18738.326702 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.351559 GB ] [ VIRT MEM : 36.882980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4063.029782 s ] [ CPU TIME: 18766.562433 s ] <<<<< ..
* Number of generators 83885979
* Target maximum memory (GB) 240
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 30.789135 GB ] [ VIRT MEM : 40.321957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4064.958917 s ] [ CPU TIME: 18768.477308 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 31.414330 GB ] [ VIRT MEM : 40.947449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4065.687253 s ] [ CPU TIME: 18861.626793 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 31.414330 GB ] [ VIRT MEM : 40.947449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4065.727567 s ] [ CPU TIME: 18866.749442 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.414330 GB ] [ VIRT MEM : 40.947449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4065.727821 s ] [ CPU TIME: 18866.784135 s ] <<<<< ..
* Number of selectors 83885979
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.664623 GB ] [ VIRT MEM : 52.198940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4070.737331 s ] [ CPU TIME: 18888.350166 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* Target number of threads for PT2 64
* PT2 Energy denominator -231.4895438169625
.. >>>>> [ RES MEM : 44.246120 GB ] [ VIRT MEM : 53.765190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4138.336455 s ] [ CPU TIME: 27021.134947 s ] <<<<< ..
* Number of generators 83885979
* Number of comb teeth 100
.. >>>>> [ RES MEM : 44.246120 GB ] [ VIRT MEM : 53.765190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4140.040071 s ] [ CPU TIME: 27022.838518 s ] <<<<< ..
* Number of selectors 83885979
* pt2_n_tasks_max 870
* Number of tasks 85514545
* Number of fragmented tasks 30350
* Number of threads for PT2 64
* Memory (Gb) 39.30706754822284
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 108
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 53.206364 GB ] [ VIRT MEM : 81.950478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4388.053579 s ] [ CPU TIME: 34412.802674 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 80.495327 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4400.543676 s ] [ CPU TIME: 35106.088398 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 80.504391 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4400.546366 s ] [ CPU TIME: 35106.246534 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 80.511944 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4400.548710 s ] [ CPU TIME: 35106.382791 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 80.520756 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4400.551385 s ] [ CPU TIME: 35106.539213 s ] <<<<< ..
3 -231.567627 0.181E-02 0.508690 0.121E-01 0.012503 0.249E-03 466.7031
4 -231.567963 0.127E-02 0.507530 0.821E-02 0.012633 0.220E-03 525.6837
5 -231.567380 0.113E-02 0.502690 0.801E-02 0.012563 0.182E-03 609.1141
6 -231.565787 0.191E-02 0.492132 0.129E-01 0.012311 0.303E-03 705.5790
7 -231.565135 0.174E-02 0.489410 0.111E-01 0.012170 0.294E-03 741.2877
8 -231.564881 0.152E-02 0.487991 0.969E-02 0.012133 0.255E-03 807.1812
9 -231.564468 0.140E-02 0.485043 0.903E-02 0.012070 0.234E-03 900.0032
10 -231.564579 0.125E-02 0.485297 0.806E-02 0.012096 0.210E-03 904.9214
11 -231.565047 0.123E-02 0.487915 0.775E-02 0.012175 0.206E-03 936.8099
12 -231.565332 0.115E-02 0.490421 0.752E-02 0.012210 0.190E-03 998.0087
13 -231.565949 0.123E-02 0.494931 0.830E-02 0.012298 0.196E-03 1029.4121
14 -231.565841 0.114E-02 0.493509 0.781E-02 0.012295 0.182E-03 1106.0203
15 -231.565535 0.111E-02 0.491177 0.763E-02 0.012251 0.175E-03 1151.4816
17 -231.565204 0.129E-02 0.488524 0.864E-02 0.012207 0.205E-03 1188.1510
18 -231.565362 0.122E-02 0.489828 0.825E-02 0.012223 0.193E-03 1241.9327
19 -231.565622 0.119E-02 0.491796 0.804E-02 0.012258 0.186E-03 1310.1008
20 -231.565981 0.118E-02 0.494021 0.796E-02 0.012316 0.186E-03 1349.7075
21 -231.565889 0.113E-02 0.493701 0.758E-02 0.012293 0.178E-03 1364.5932
22 -231.565815 0.108E-02 0.493230 0.723E-02 0.012283 0.170E-03 1414.7991
23 -231.565427 0.110E-02 0.490693 0.737E-02 0.012224 0.173E-03 1468.3463
24 -231.565428 0.105E-02 0.490637 0.706E-02 0.012226 0.165E-03 1518.0620
25 -231.565277 0.102E-02 0.489967 0.680E-02 0.012196 0.161E-03 1519.2684
26 -231.564940 0.104E-02 0.487580 0.696E-02 0.012147 0.163E-03 1542.4030
27 -231.564916 0.999E-03 0.487705 0.670E-02 0.012135 0.157E-03 1607.4152
28 -231.564787 0.970E-03 0.486724 0.652E-02 0.012119 0.152E-03 1643.6614
29 -231.564581 0.959E-03 0.485331 0.644E-02 0.012086 0.150E-03 1707.7729
30 -231.564403 0.943E-03 0.484314 0.631E-02 0.012051 0.149E-03 1752.4317
31 -231.564372 0.913E-03 0.484007 0.611E-02 0.012048 0.144E-03 1786.9643
32 -231.564319 0.885E-03 0.483210 0.597E-02 0.012052 0.140E-03 1824.4636
33 -231.564415 0.862E-03 0.483608 0.579E-02 0.012073 0.137E-03 1843.2171
34 -231.564275 0.848E-03 0.482976 0.565E-02 0.012045 0.136E-03 1883.8909
35 -231.564084 0.846E-03 0.481578 0.567E-02 0.012020 0.135E-03 1901.7676
36 -231.563986 0.828E-03 0.480881 0.555E-02 0.012004 0.132E-03 1917.1676
37 -231.564115 0.815E-03 0.481756 0.547E-02 0.012024 0.129E-03 1928.3162
38 -231.564151 0.794E-03 0.482083 0.533E-02 0.012028 0.126E-03 1959.3909
39 -231.564121 0.774E-03 0.482077 0.519E-02 0.012018 0.123E-03 2010.5736
40 -231.563978 0.768E-03 0.481130 0.515E-02 0.011995 0.122E-03 2024.4507
41 -231.564048 0.752E-03 0.481878 0.508E-02 0.011999 0.119E-03 2057.9391
42 -231.563956 0.740E-03 0.481182 0.500E-02 0.011986 0.117E-03 2120.7695
43 -231.563778 0.744E-03 0.480377 0.495E-02 0.011950 0.120E-03 2145.7429
44 -231.563772 0.727E-03 0.480522 0.484E-02 0.011944 0.117E-03 2170.6119
45 -231.563956 0.734E-03 0.481775 0.489E-02 0.011971 0.118E-03 2174.5940
46 -231.564014 0.720E-03 0.482254 0.481E-02 0.011979 0.116E-03 2203.6825
47 -231.563895 0.714E-03 0.481721 0.473E-02 0.011955 0.116E-03 2227.4206
48 -231.563901 0.699E-03 0.481535 0.464E-02 0.011961 0.113E-03 2240.7510
49 -231.563942 0.686E-03 0.481807 0.455E-02 0.011969 0.111E-03 2277.9751
50 -231.564119 0.695E-03 0.482804 0.457E-02 0.011999 0.113E-03 2305.0304
51 -231.564212 0.688E-03 0.483172 0.449E-02 0.012020 0.113E-03 2330.4276
52 -231.564082 0.687E-03 0.482304 0.449E-02 0.012000 0.112E-03 2344.2177
53 -231.564090 0.673E-03 0.482237 0.441E-02 0.012004 0.110E-03 2354.2326
54 -231.564246 0.678E-03 0.483084 0.440E-02 0.012033 0.112E-03 2400.1030
56 -231.564104 0.662E-03 0.482119 0.430E-02 0.012011 0.109E-03 2416.6783
58 -231.564151 0.642E-03 0.482447 0.417E-02 0.012018 0.106E-03 2443.4000
59 -231.564048 0.640E-03 0.481805 0.414E-02 0.012001 0.106E-03 2444.8313
60 -231.563950 0.637E-03 0.481055 0.414E-02 0.011988 0.105E-03 2461.1930
61 -231.563819 0.640E-03 0.480287 0.415E-02 0.011965 0.106E-03 2474.5653
62 -231.563766 0.632E-03 0.479758 0.411E-02 0.011961 0.104E-03 2494.0099
63 -231.563715 0.624E-03 0.479495 0.406E-02 0.011951 0.103E-03 2524.1732
64 -231.563527 0.642E-03 0.478320 0.416E-02 0.011920 0.106E-03 2525.2356
66 -231.563512 0.623E-03 0.478505 0.404E-02 0.011911 0.103E-03 2528.7537
67 -231.563494 0.614E-03 0.478482 0.398E-02 0.011907 0.101E-03 2562.5631
68 -231.563425 0.608E-03 0.478162 0.393E-02 0.011893 0.101E-03 2572.7520
69 -231.563448 0.600E-03 0.478522 0.389E-02 0.011892 0.994E-04 2577.7738
70 -231.563471 0.592E-03 0.478664 0.384E-02 0.011896 0.981E-04 2601.1637
71 -231.563426 0.585E-03 0.478274 0.380E-02 0.011893 0.967E-04 2614.0589
72 -231.563507 0.582E-03 0.478818 0.379E-02 0.011905 0.961E-04 2631.2666
74 -231.563440 0.569E-03 0.478371 0.370E-02 0.011894 0.940E-04 2675.6907
76 -231.563466 0.556E-03 0.478606 0.361E-02 0.011897 0.920E-04 2687.0501
77 -231.563415 0.551E-03 0.478269 0.358E-02 0.011889 0.911E-04 2722.9250
79 -231.563453 0.538E-03 0.478380 0.350E-02 0.011899 0.890E-04 2726.7068
80 -231.563563 0.542E-03 0.478990 0.351E-02 0.011919 0.902E-04 2758.2351
81 -231.563446 0.549E-03 0.478228 0.355E-02 0.011900 0.911E-04 2762.8675
82 -231.563479 0.543E-03 0.478445 0.351E-02 0.011904 0.901E-04 2808.7514
84 -231.563559 0.540E-03 0.478979 0.349E-02 0.011916 0.895E-04 2834.9220
86 -231.563722 0.542E-03 0.479924 0.348E-02 0.011945 0.901E-04 2847.6701
87 -231.563707 0.536E-03 0.479845 0.344E-02 0.011942 0.891E-04 2879.9353
89 -231.563682 0.524E-03 0.479913 0.337E-02 0.011932 0.874E-04 2884.8280
90 -231.563853 0.546E-03 0.481067 0.352E-02 0.011958 0.902E-04 2895.3039
91 -231.563871 0.540E-03 0.481215 0.349E-02 0.011959 0.892E-04 2919.4128
92 -231.563908 0.536E-03 0.481419 0.346E-02 0.011966 0.885E-04 2928.6707
93 -231.563887 0.531E-03 0.481325 0.342E-02 0.011962 0.877E-04 2946.0281
94 -231.563829 0.528E-03 0.480942 0.341E-02 0.011952 0.873E-04 2950.9736
95 -231.563733 0.531E-03 0.480404 0.341E-02 0.011935 0.881E-04 2968.8865
97 -231.563837 0.543E-03 0.481116 0.349E-02 0.011950 0.897E-04 2996.0110
100 -231.563776 0.532E-03 0.480847 0.343E-02 0.011938 0.878E-04 3016.0638
101 -231.563720 0.530E-03 0.480524 0.341E-02 0.011929 0.874E-04 3021.2568
103 -231.563648 0.524E-03 0.480087 0.337E-02 0.011916 0.865E-04 3066.4268
104 -231.563723 0.525E-03 0.480500 0.337E-02 0.011929 0.868E-04 3079.6982
105 -231.563755 0.521E-03 0.480598 0.334E-02 0.011937 0.863E-04 3103.2650
107 -231.563873 0.518E-03 0.481260 0.331E-02 0.011960 0.863E-04 3110.2759
108 -231.563902 0.514E-03 0.481376 0.328E-02 0.011966 0.857E-04 3113.4393
110 -231.563806 0.521E-03 0.480693 0.332E-02 0.011952 0.865E-04 3130.1181
111 -231.563748 0.519E-03 0.480371 0.331E-02 0.011942 0.864E-04 3153.6749
113 -231.563758 0.511E-03 0.480357 0.326E-02 0.011945 0.849E-04 3177.2794
115 -231.563738 0.505E-03 0.480369 0.323E-02 0.011939 0.838E-04 3185.7859
116 -231.563745 0.500E-03 0.480391 0.320E-02 0.011941 0.831E-04 3189.6265
117 -231.563700 0.498E-03 0.480164 0.318E-02 0.011932 0.828E-04 3220.3502
120 -231.563661 0.490E-03 0.479962 0.312E-02 0.011925 0.816E-04 3239.3391
121 -231.563830 0.514E-03 0.480852 0.322E-02 0.011957 0.870E-04 3251.0624
122 -231.563787 0.512E-03 0.480525 0.321E-02 0.011951 0.864E-04 3252.7263
123 -231.563750 0.509E-03 0.480307 0.319E-02 0.011945 0.860E-04 3271.7681
124 -231.563740 0.505E-03 0.480223 0.317E-02 0.011944 0.853E-04 3308.8324
125 -231.563657 0.508E-03 0.479657 0.319E-02 0.011931 0.855E-04 3332.9351
126 -231.563736 0.510E-03 0.480063 0.319E-02 0.011946 0.861E-04 3336.9876
127 -231.563665 0.511E-03 0.479595 0.320E-02 0.011935 0.862E-04 3356.8856
129 -231.563550 0.510E-03 0.478735 0.322E-02 0.011920 0.856E-04 3374.4533
132 -231.563647 0.513E-03 0.479336 0.323E-02 0.011937 0.860E-04 3394.0691
133 -231.563615 0.511E-03 0.479158 0.321E-02 0.011931 0.856E-04 3404.2348
135 -231.563691 0.508E-03 0.479524 0.319E-02 0.011946 0.853E-04 3410.0129
136 -231.563658 0.505E-03 0.479266 0.317E-02 0.011942 0.848E-04 3435.2917
137 -231.563625 0.502E-03 0.479028 0.316E-02 0.011937 0.843E-04 3447.6474
138 -231.563620 0.499E-03 0.479083 0.314E-02 0.011934 0.837E-04 3455.8802
139 -231.563582 0.497E-03 0.478937 0.312E-02 0.011926 0.836E-04 3459.2795
140 -231.563525 0.497E-03 0.478597 0.312E-02 0.011915 0.836E-04 3473.9312
142 -231.563487 0.493E-03 0.478327 0.310E-02 0.011910 0.828E-04 3493.7106
143 -231.563514 0.490E-03 0.478440 0.308E-02 0.011915 0.824E-04 3501.3529
144 -231.563551 0.488E-03 0.478677 0.306E-02 0.011921 0.820E-04 3511.7079
146 -231.563514 0.482E-03 0.478493 0.302E-02 0.011914 0.811E-04 3531.2697
147 -231.563514 0.479E-03 0.478542 0.300E-02 0.011913 0.805E-04 3541.9387
148 -231.563496 0.476E-03 0.478493 0.298E-02 0.011908 0.801E-04 3544.6559
149 -231.563458 0.474E-03 0.478277 0.297E-02 0.011902 0.798E-04 3560.2610
150 -231.563470 0.471E-03 0.478371 0.295E-02 0.011903 0.793E-04 3564.5341
151 -231.563438 0.469E-03 0.478177 0.294E-02 0.011898 0.790E-04 3590.8665
152 -231.563506 0.471E-03 0.478651 0.296E-02 0.011907 0.791E-04 3599.3787
153 -231.563538 0.469E-03 0.478848 0.295E-02 0.011913 0.788E-04 3623.3549
155 -231.563596 0.465E-03 0.479284 0.292E-02 0.011920 0.780E-04 3628.1877
156 -231.563619 0.462E-03 0.479510 0.291E-02 0.011922 0.775E-04 3630.3510
157 -231.563612 0.459E-03 0.479460 0.289E-02 0.011921 0.770E-04 3649.8775
158 -231.563606 0.457E-03 0.479470 0.287E-02 0.011919 0.765E-04 3682.6283
161 -231.563603 0.457E-03 0.479364 0.286E-02 0.011920 0.768E-04 3695.3254
163 -231.563587 0.455E-03 0.479179 0.285E-02 0.011919 0.764E-04 3701.5361
165 -231.563537 0.452E-03 0.478901 0.284E-02 0.011910 0.758E-04 3715.4923
166 -231.563619 0.456E-03 0.479444 0.287E-02 0.011923 0.766E-04 3730.5741
170 -231.563701 0.454E-03 0.479988 0.286E-02 0.011936 0.759E-04 3746.3751
171 -231.563738 0.452E-03 0.480251 0.286E-02 0.011942 0.756E-04 3766.9393
172 -231.563751 0.450E-03 0.480306 0.284E-02 0.011945 0.753E-04 3793.9706
174 -231.563759 0.448E-03 0.480452 0.284E-02 0.011944 0.747E-04 3802.1556
175 -231.563712 0.448E-03 0.480163 0.283E-02 0.011936 0.747E-04 3806.5919
177 -231.563779 0.446E-03 0.480569 0.282E-02 0.011947 0.744E-04 3810.7043
178 -231.563876 0.454E-03 0.481113 0.285E-02 0.011965 0.760E-04 3822.6454
179 -231.563916 0.453E-03 0.481329 0.285E-02 0.011972 0.760E-04 3824.6116
180 -231.564003 0.459E-03 0.481872 0.288E-02 0.011987 0.769E-04 3846.9252
184 -231.564048 0.452E-03 0.482227 0.284E-02 0.011992 0.759E-04 3859.6662
187 -231.564072 0.447E-03 0.482375 0.281E-02 0.011995 0.750E-04 3869.5263
190 -231.564007 0.442E-03 0.481921 0.278E-02 0.011987 0.740E-04 3879.3824
191 -231.564031 0.440E-03 0.482039 0.277E-02 0.011991 0.737E-04 3889.5078
192 -231.564024 0.438E-03 0.482010 0.276E-02 0.011990 0.734E-04 3897.0956
193 -231.564055 0.437E-03 0.482232 0.275E-02 0.011994 0.731E-04 3899.4934
194 -231.564028 0.435E-03 0.482090 0.274E-02 0.011989 0.729E-04 3922.5232
195 -231.564000 0.434E-03 0.481860 0.274E-02 0.011986 0.726E-04 3925.7804
196 -231.564006 0.432E-03 0.481898 0.272E-02 0.011987 0.722E-04 3927.5404
198 -231.563998 0.428E-03 0.481848 0.270E-02 0.011985 0.716E-04 3946.9591
201 -231.563983 0.427E-03 0.481773 0.269E-02 0.011982 0.714E-04 3986.1222
207 -231.563921 0.419E-03 0.481407 0.264E-02 0.011971 0.701E-04 3989.9693
208 -231.563898 0.418E-03 0.481234 0.264E-02 0.011968 0.699E-04 4003.6190
214 -231.563838 0.412E-03 0.480958 0.260E-02 0.011956 0.686E-04 4016.7496
215 -231.563858 0.410E-03 0.481101 0.259E-02 0.011960 0.684E-04 4021.8455
216 -231.563898 0.409E-03 0.481387 0.259E-02 0.011966 0.682E-04 4045.1800
220 -231.563903 0.405E-03 0.481362 0.256E-02 0.011967 0.675E-04 4062.6334
222 -231.563885 0.401E-03 0.481246 0.254E-02 0.011965 0.670E-04 4066.1254
224 -231.563902 0.399E-03 0.481329 0.252E-02 0.011968 0.667E-04 4075.5635
226 -231.563940 0.398E-03 0.481558 0.251E-02 0.011975 0.664E-04 4085.6469
227 -231.563930 0.396E-03 0.481460 0.250E-02 0.011974 0.662E-04 4086.9303
228 -231.563923 0.395E-03 0.481391 0.249E-02 0.011973 0.659E-04 4117.8337
230 -231.563950 0.392E-03 0.481579 0.248E-02 0.011977 0.654E-04 4120.6968
231 -231.563964 0.391E-03 0.481661 0.247E-02 0.011980 0.652E-04 4125.2529
232 -231.563969 0.389E-03 0.481707 0.246E-02 0.011980 0.649E-04 4132.5349
233 -231.563976 0.387E-03 0.481742 0.245E-02 0.011981 0.647E-04 4135.9777
234 -231.563954 0.386E-03 0.481558 0.244E-02 0.011979 0.644E-04 4140.1600
235 -231.563962 0.385E-03 0.481580 0.243E-02 0.011981 0.642E-04 4147.9574
236 -231.563974 0.383E-03 0.481628 0.242E-02 0.011984 0.639E-04 4186.3659
244 -231.564080 0.380E-03 0.482528 0.241E-02 0.011995 0.631E-04 4192.4252
245 -231.564101 0.379E-03 0.482616 0.240E-02 0.012000 0.629E-04 4205.6905
248 -231.564096 0.375E-03 0.482638 0.238E-02 0.011997 0.623E-04 4219.9963
251 -231.564119 0.372E-03 0.482826 0.237E-02 0.012000 0.618E-04 4242.0224
252 -231.564108 0.371E-03 0.482808 0.236E-02 0.011997 0.616E-04 4412.1103
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.200445784047736E-002
-------
.. >>>>> [ RES MEM : 49.483116 GB ] [ VIRT MEM : 59.163109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8870.609154 s ] [ CPU TIME: 276518.911823 s ] <<<<< ..
* Number of generators 83885979
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 49.483124 GB ] [ VIRT MEM : 59.163109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8872.350581 s ] [ CPU TIME: 276520.653207 s ] <<<<< ..
* Number of selectors 83885979
* pt2_n_tasks_max 870
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 49.488228 GB ] [ VIRT MEM : 59.166843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8917.604189 s ] [ CPU TIME: 281428.417668 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 49.488228 GB ] [ VIRT MEM : 59.166843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8917.624685 s ] [ CPU TIME: 281431.027820 s ] <<<<< ..
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.48954382
# PT2 -0.07461641 0.00036220
# rPT2 -0.07373131 0.00035791
#
# E+PT2 -231.56416023 0.00036220
# E+rPT2 -231.56327512 0.00035791
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 6.992924772498172E-003
E = -231.489543816962
Variance = 0.483193702252995 +/- 2.302289976379311E-003
PT norm = 0.109564856776602 +/- 2.746970239411142E-004
PT2 = -7.461641151957421E-002 +/- 3.622033967864512E-004
rPT2 = -7.373130715135251E-002 +/- 3.579069182752013E-004
E+PT2 = -231.564160228482 +/- 3.622033967864512E-004
E+rPT2 = -231.563275124114 +/- 3.579069182752013E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 49.488228 GB ] [ VIRT MEM : 59.166843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8917.646585 s ] [ CPU TIME: 281433.809508 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 203.879818464995
Ven = -945.376278751266
Vee = 278.667005081518
Vecp = 0.000000000000000E+000
T = 231.339911387790
Wall time: 2:33:24

8573
output/benzene_opt.fci.out Normal file
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1513
output/benzene_opt.fci2.out Normal file
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700
output/benzene_opt.fci3.out Normal file
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@ -0,0 +1,700 @@
Master : irene5547
Slaves : irene6105,irene6107,irene6116,irene6077,irene6108,irene6091,irene6100,irene5551,irene6106
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform benzene_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:03:54
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : benzene_opt
Task server running : tcp://10.131.10.146:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000290 s ] [ CPU TIME: 0.045511 s ] <<<<< ..
* mo_num 114
MO map initialized: 21487290
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018852 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.154714 s ] [ CPU TIME: 9.905673 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.174327 s ] [ CPU TIME: 12.398749 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.192613 s ] [ CPU TIME: 14.721100 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.294711 s ] [ CPU TIME: 27.687444 s ] <<<<< ..
AO map initialized : 26357430
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.299626 s ] [ CPU TIME: 28.303816 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.300531 s ] [ CPU TIME: 28.418725 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.304966 s ] [ CPU TIME: 28.954462 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.305812 s ] [ CPU TIME: 29.060545 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.311019 s ] [ CPU TIME: 29.660908 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.319043 s ] [ CPU TIME: 30.618782 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.325779 s ] [ CPU TIME: 31.473358 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.416812 s ] [ CPU TIME: 43.025514 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022289 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.503701 s ] [ CPU TIME: 49.619468 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022507 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.509729 s ] [ CPU TIME: 50.392729 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022583 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.542874 s ] [ CPU TIME: 54.604128 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022594 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.575966 s ] [ CPU TIME: 58.807619 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022617 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.670106 s ] [ CPU TIME: 70.763881 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0805 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 162.047611236572 MB
Number of AO integrals : 13766439
cpu time : 508.906563000000 s
wall time : 4.30755805969238 s ( x 118.142705437229 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.205109 GB ] [ VIRT MEM : 9.047497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.603993 s ] [ CPU TIME: 536.646781 s ] <<<<< ..
Read mo_coef
Buffers : 51.06487 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.536663 GB ] [ VIRT MEM : 13.860477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.706316 s ] [ CPU TIME: 547.073499 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.536663 GB ] [ VIRT MEM : 13.860477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.707217 s ] [ CPU TIME: 547.192230 s ] <<<<< ..
10.00000 % in 4.34309101104736 s 409.820396423340 MB
Molecular integrals provided:
Size of MO map 409.815208435059 MB
Number of MO integrals: 21481398
cpu time : 576.088666000000 s
wall time : 5.81847596168518 s ( x 99.0102339158156 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.462087 s ] [ CPU TIME: 1117.913890 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.463647 s ] [ CPU TIME: 1118.116612 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
Starting slaves
.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.507304 s ] [ CPU TIME: 1123.661516 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.508290 s ] [ CPU TIME: 1123.786392 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 6.451347 GB ] [ VIRT MEM : 15.313026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 366.645327 s ] [ CPU TIME: 4303.362615 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.701569 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.063690 s ] [ CPU TIME: 5121.514876 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.701603 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.064458 s ] [ CPU TIME: 5121.515199 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.701603 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.065221 s ] [ CPU TIME: 5121.515460 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3441296
* Number of unique beta determinants 3438656
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.054879 s ] [ CPU TIME: 9544.352909 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.056140 s ] [ CPU TIME: 9544.422479 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.066094 s ] [ CPU TIME: 9544.930637 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 21.637417 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.318714 s ] [ CPU TIME: 9576.931724 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 21.637417 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.326942 s ] [ CPU TIME: 9577.982646 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 21.638897 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.477523 s ] [ CPU TIME: 9597.257784 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5192.611402 s ] [ CPU TIME: 15673.517926 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5192.611575 s ] [ CPU TIME: 15673.518072 s ] <<<<< ..
* Nuclear repulsion energy 203.8798184649945
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5192.631970 s ] [ CPU TIME: 15673.518465 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 25.764950 GB ] [ VIRT MEM : 35.338943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5197.186950 s ] [ CPU TIME: 15702.268222 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.766499 GB ] [ VIRT MEM : 35.339077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5197.711367 s ] [ CPU TIME: 15719.068084 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 28.215282 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.336085 s ] [ CPU TIME: 15865.781083 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 28.215282 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.353098 s ] [ CPU TIME: 15865.781437 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.373877 s ] [ CPU TIME: 15865.781946 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.383008 s ] [ CPU TIME: 15865.782271 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.396470 s ] [ CPU TIME: 15865.782685 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.406220 s ] [ CPU TIME: 15865.783044 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.440947 s ] [ CPU TIME: 15865.783402 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.445994 s ] [ CPU TIME: 15865.783722 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.493167 s ] [ CPU TIME: 15871.742292 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.519306 s ] [ CPU TIME: 15875.064346 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.632265 s ] [ CPU TIME: 15889.410846 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 30.730400 GB ] [ VIRT MEM : 40.229816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5215.431149 s ] [ CPU TIME: 15892.133330 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5216.353460 s ] [ CPU TIME: 16010.035153 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5216.389335 s ] [ CPU TIME: 16014.594863 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5216.413216 s ] [ CPU TIME: 16017.627335 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5216.413442 s ] [ CPU TIME: 16017.660447 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 135.5632792450488
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.5337886862 0.002779 0.115E-02
1 -231.5411911611 0.002356 0.411E-04
2 -231.5413142923 0.002361 0.521E-05
3 -231.5413325356 0.002372 0.117E-05
4 -231.5413376945 0.002374 0.271E-06
5 -231.5413388094 0.002371 0.577E-07
6 -231.5413390489 0.002370 0.150E-07
7 -231.5413391101 0.002369 0.407E-08
8 -231.5413391261 0.002369 0.111E-08
9 -231.5413391304 0.002369 0.287E-09
10 -231.5413391315 0.002369 0.729E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 118.960220 GB ] [ VIRT MEM : 146.039658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48249.975516 s ] [ CPU TIME: 84442.537152 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.835297 GB ] [ VIRT MEM : 42.912197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48257.936680 s ] [ CPU TIME: 84450.455415 s ] <<<<< ..
* Energy of state 1 -231.5413391315246
* S^2 of state 1 0.2368812230722867E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 27.657413 GB ] [ VIRT MEM : 39.669209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48864.686231 s ] [ CPU TIME: 88923.093066 s ] <<<<< ..
* Number of generators 83885823
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 31.094978 GB ] [ VIRT MEM : 43.108185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48867.852663 s ] [ CPU TIME: 88926.177218 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 31.723976 GB ] [ VIRT MEM : 43.733677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48868.771850 s ] [ CPU TIME: 89043.480881 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 31.723976 GB ] [ VIRT MEM : 43.733677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48868.815400 s ] [ CPU TIME: 89047.060788 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.726467 GB ] [ VIRT MEM : 43.743240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48921.317471 s ] [ CPU TIME: 89680.494599 s ] <<<<< ..
* Number of selectors 83885823
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.992359 GB ] [ VIRT MEM : 54.994732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48927.279039 s ] [ CPU TIME: 89714.094167 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.5413391315246
.. >>>>> [ RES MEM : 50.808781 GB ] [ VIRT MEM : 62.811966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49002.743102 s ] [ CPU TIME: 96856.288038 s ] <<<<< ..
* Number of generators 83885823
* Number of comb teeth 100
.. >>>>> [ RES MEM : 50.808781 GB ] [ VIRT MEM : 62.811966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49004.561746 s ] [ CPU TIME: 96858.106345 s ] <<<<< ..
* Number of selectors 83885823
* pt2_n_tasks_max 870
* Number of tasks 84595515
* Number of fragmented tasks 14293
* Number of threads for PT2 128
* Memory (Gb) 81.96722262803465
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 108
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 94.920303 GB ] [ VIRT MEM : 127.435661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49250.155516 s ] [ CPU TIME: 102589.094996 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 127.918034 GB ] [ VIRT MEM : 140.954643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49274.055078 s ] [ CPU TIME: 104562.573528 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 127.921581 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49274.058980 s ] [ CPU TIME: 104562.620884 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 127.923180 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49274.061354 s ] [ CPU TIME: 104562.649693 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 127.926483 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49274.066272 s ] [ CPU TIME: 104562.709008 s ] <<<<< ..
3 -231.572584 0.416E-02 0.241549 0.370E-01 0.004268 0.482E-03 7806.6373
4 -231.570616 0.352E-02 0.225706 0.302E-01 0.004012 0.427E-03 9364.1963
5 -231.569717 0.283E-02 0.216779 0.248E-01 0.003928 0.335E-03 10803.1337
6 -231.570134 0.232E-02 0.220919 0.204E-01 0.003971 0.273E-03 12250.7600
7 -231.570573 0.200E-02 0.223052 0.173E-01 0.004046 0.242E-03 12945.2097
8 -231.570167 0.177E-02 0.220352 0.151E-01 0.003988 0.217E-03 14314.1941
9 -231.570134 0.155E-02 0.219979 0.133E-01 0.003985 0.190E-03 15471.1750
10 -231.570013 0.139E-02 0.218805 0.119E-01 0.003971 0.170E-03 15783.6605
11 -231.569813 0.127E-02 0.216613 0.110E-01 0.003956 0.154E-03 15918.7301
12 -231.569602 0.118E-02 0.214838 0.101E-01 0.003929 0.143E-03 16435.1026
13 -231.569388 0.110E-02 0.212795 0.954E-02 0.003907 0.134E-03 16626.1093
14 -231.569700 0.107E-02 0.214809 0.906E-02 0.003954 0.133E-03 17459.2075
15 -231.569982 0.103E-02 0.217128 0.875E-02 0.003989 0.128E-03 17883.2211
16 -231.570364 0.104E-02 0.220274 0.878E-02 0.004037 0.130E-03 17926.4673
17 -231.570301 0.979E-03 0.219750 0.825E-02 0.004028 0.122E-03 18144.3766
18 -231.570585 0.966E-03 0.222050 0.812E-02 0.004064 0.121E-03 18514.3797
19 -231.570504 0.917E-03 0.221124 0.773E-02 0.004057 0.114E-03 19373.3760
20 -231.570255 0.905E-03 0.219446 0.752E-02 0.004019 0.115E-03 20236.3696
21 -231.570179 0.864E-03 0.218603 0.720E-02 0.004014 0.109E-03 20306.9973
22 -231.569878 0.878E-03 0.216153 0.730E-02 0.003974 0.112E-03 20570.1022
23 -231.570018 0.850E-03 0.217810 0.717E-02 0.003985 0.107E-03 20796.7375
24 -231.570053 0.814E-03 0.218008 0.686E-02 0.003991 0.103E-03 21323.8445
25 -231.570144 0.786E-03 0.218587 0.660E-02 0.004006 0.997E-04 21546.8207
26 -231.570053 0.760E-03 0.217688 0.641E-02 0.003997 0.962E-04 21668.7686
27 -231.569878 0.752E-03 0.216274 0.633E-02 0.003975 0.951E-04 22429.1748
28 -231.569757 0.735E-03 0.214800 0.627E-02 0.003968 0.919E-04 23028.6973
29 -231.569604 0.725E-03 0.213259 0.624E-02 0.003954 0.897E-04 23597.7128
30 -231.569693 0.706E-03 0.213955 0.607E-02 0.003966 0.874E-04 24099.4510
31 -231.569904 0.715E-03 0.215718 0.613E-02 0.003992 0.886E-04 24283.2358
32 -231.570302 0.800E-03 0.218809 0.671E-02 0.004045 0.101E-03 24705.5692
33 -231.570480 0.796E-03 0.220504 0.672E-02 0.004063 0.995E-04 24877.7440
34 -231.570279 0.798E-03 0.219036 0.668E-02 0.004035 0.101E-03 25437.2459
35 -231.570285 0.775E-03 0.219062 0.649E-02 0.004036 0.978E-04 25681.4202
36 -231.570284 0.753E-03 0.219145 0.630E-02 0.004033 0.949E-04 25875.5750
37 -231.570185 0.739E-03 0.218328 0.618E-02 0.004020 0.932E-04 26016.0590
38 -231.570320 0.731E-03 0.219602 0.615E-02 0.004035 0.919E-04 26159.6632
39 -231.570309 0.712E-03 0.219494 0.599E-02 0.004034 0.895E-04 26356.3510
40 -231.570400 0.700E-03 0.220225 0.589E-02 0.004046 0.881E-04 26626.8298
41 -231.570481 0.688E-03 0.220933 0.578E-02 0.004055 0.865E-04 27054.7377
42 -231.570498 0.671E-03 0.221002 0.564E-02 0.004059 0.845E-04 27316.4584
43 -231.570284 0.691E-03 0.219363 0.576E-02 0.004030 0.876E-04 27726.0919
44 -231.570391 0.683E-03 0.220223 0.569E-02 0.004043 0.865E-04 27869.9206
45 -231.570449 0.670E-03 0.221075 0.562E-02 0.004047 0.846E-04 28089.0893
46 -231.570576 0.667E-03 0.222182 0.561E-02 0.004062 0.841E-04 28149.2459
47 -231.570464 0.663E-03 0.221328 0.556E-02 0.004047 0.836E-04 28520.8829
48 -231.570468 0.649E-03 0.221338 0.544E-02 0.004048 0.818E-04 28679.6131
49 -231.570474 0.635E-03 0.221312 0.533E-02 0.004050 0.801E-04 28825.8680
50 -231.570610 0.637E-03 0.222191 0.529E-02 0.004070 0.812E-04 29006.3049
51 -231.570620 0.625E-03 0.222126 0.519E-02 0.004074 0.797E-04 29178.5600
52 -231.570556 0.616E-03 0.221522 0.512E-02 0.004067 0.784E-04 29299.5923
53 -231.570468 0.610E-03 0.220761 0.508E-02 0.004057 0.776E-04 29381.1375
54 -231.570478 0.599E-03 0.220892 0.499E-02 0.004056 0.760E-04 29565.2174
55 -231.570438 0.589E-03 0.220600 0.491E-02 0.004050 0.749E-04 29641.8173
56 -231.570502 0.582E-03 0.221181 0.485E-02 0.004057 0.738E-04 29729.5344
57 -231.570520 0.572E-03 0.221336 0.477E-02 0.004060 0.726E-04 29756.5988
58 -231.570501 0.562E-03 0.221171 0.469E-02 0.004057 0.713E-04 29929.2486
60 -231.570431 0.546E-03 0.220457 0.456E-02 0.004051 0.691E-04 30042.2225
61 -231.570585 0.559E-03 0.221771 0.467E-02 0.004070 0.705E-04 30102.8078
62 -231.570568 0.550E-03 0.221738 0.460E-02 0.004066 0.695E-04 30300.7178
63 -231.570575 0.541E-03 0.221851 0.453E-02 0.004066 0.683E-04 30448.5393
65 -231.570537 0.524E-03 0.221755 0.439E-02 0.004059 0.665E-04 30578.0921
67 -231.570662 0.519E-03 0.222635 0.433E-02 0.004077 0.661E-04 30669.1175
68 -231.570755 0.520E-03 0.223196 0.430E-02 0.004092 0.668E-04 30771.9554
69 -231.570780 0.513E-03 0.223510 0.425E-02 0.004094 0.658E-04 30926.2555
70 -231.570881 0.516E-03 0.224250 0.426E-02 0.004108 0.665E-04 30967.5876
71 -231.570833 0.511E-03 0.223814 0.423E-02 0.004103 0.657E-04 31152.3777
73 -231.570698 0.506E-03 0.222728 0.418E-02 0.004085 0.652E-04 31214.1629
74 -231.570754 0.502E-03 0.223450 0.419E-02 0.004088 0.644E-04 31414.2575
75 -231.570683 0.501E-03 0.222887 0.417E-02 0.004079 0.642E-04 31457.7824
76 -231.570701 0.494E-03 0.222980 0.411E-02 0.004082 0.634E-04 31559.5944
77 -231.570713 0.488E-03 0.223038 0.406E-02 0.004084 0.626E-04 31741.4784
78 -231.570678 0.483E-03 0.222624 0.403E-02 0.004082 0.619E-04 31832.2902
79 -231.570733 0.480E-03 0.223027 0.400E-02 0.004090 0.616E-04 31898.5027
80 -231.570719 0.474E-03 0.222909 0.395E-02 0.004088 0.608E-04 32025.8723
81 -231.570723 0.468E-03 0.222975 0.390E-02 0.004088 0.601E-04 32138.6106
82 -231.570697 0.463E-03 0.222777 0.386E-02 0.004084 0.594E-04 32278.6640
83 -231.570739 0.460E-03 0.223063 0.382E-02 0.004090 0.590E-04 32314.2509
84 -231.570687 0.457E-03 0.222655 0.380E-02 0.004083 0.588E-04 32467.8037
85 -231.570681 0.452E-03 0.222550 0.376E-02 0.004083 0.581E-04 32581.3830
86 -231.570663 0.447E-03 0.222420 0.372E-02 0.004080 0.575E-04 32715.1932
87 -231.570627 0.443E-03 0.222227 0.368E-02 0.004074 0.571E-04 32855.5496
89 -231.570749 0.443E-03 0.223302 0.368E-02 0.004088 0.567E-04 32961.5410
90 -231.570729 0.438E-03 0.223309 0.364E-02 0.004083 0.563E-04 32998.8297
91 -231.570749 0.434E-03 0.223331 0.360E-02 0.004088 0.559E-04 33220.6154
92 -231.570760 0.429E-03 0.223458 0.357E-02 0.004089 0.553E-04 33263.5978
93 -231.570807 0.427E-03 0.223892 0.355E-02 0.004094 0.550E-04 33405.3272
95 -231.570791 0.422E-03 0.223783 0.351E-02 0.004092 0.544E-04 33514.4570
96 -231.570835 0.420E-03 0.224154 0.350E-02 0.004097 0.541E-04 33606.7605
97 -231.570901 0.421E-03 0.224649 0.349E-02 0.004106 0.543E-04 33748.8390
98 -231.570931 0.418E-03 0.225011 0.348E-02 0.004108 0.538E-04 33817.8646
99 -231.570899 0.415E-03 0.224751 0.345E-02 0.004104 0.534E-04 33854.1757
100 -231.570932 0.412E-03 0.225077 0.343E-02 0.004108 0.530E-04 33944.5210
101 -231.570949 0.408E-03 0.225229 0.340E-02 0.004110 0.525E-04 33973.4207
103 -231.570891 0.406E-03 0.224751 0.338E-02 0.004102 0.521E-04 34164.2817
104 -231.570871 0.402E-03 0.224648 0.335E-02 0.004098 0.518E-04 34316.8174
105 -231.570823 0.401E-03 0.224301 0.333E-02 0.004092 0.517E-04 34437.3988
106 -231.570816 0.397E-03 0.224152 0.331E-02 0.004093 0.512E-04 34509.8489
107 -231.570838 0.394E-03 0.224329 0.328E-02 0.004095 0.508E-04 34589.8091
109 -231.570881 0.388E-03 0.224725 0.323E-02 0.004100 0.500E-04 34661.6318
110 -231.570882 0.385E-03 0.224803 0.320E-02 0.004099 0.495E-04 34774.8655
111 -231.570996 0.398E-03 0.225863 0.334E-02 0.004111 0.506E-04 34930.1065
112 -231.570977 0.395E-03 0.225739 0.332E-02 0.004109 0.502E-04 34963.8286
113 -231.571005 0.392E-03 0.225972 0.330E-02 0.004112 0.499E-04 35117.6956
114 -231.571022 0.389E-03 0.226070 0.327E-02 0.004115 0.495E-04 35227.4297
115 -231.571004 0.386E-03 0.225928 0.324E-02 0.004112 0.492E-04 35379.6910
117 -231.571045 0.385E-03 0.226303 0.322E-02 0.004117 0.490E-04 35405.8555
118 -231.571023 0.382E-03 0.226098 0.320E-02 0.004115 0.486E-04 35462.1657
119 -231.571018 0.379E-03 0.225987 0.318E-02 0.004115 0.482E-04 35636.4316
120 -231.571048 0.377E-03 0.226282 0.316E-02 0.004118 0.479E-04 35639.2342
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.121995968899336E-003
-------
.. >>>>> [ RES MEM : 50.223652 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85025.871524 s ] [ CPU TIME: 4621100.172595 s ] <<<<< ..
* Number of generators 83885823
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 50.223663 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85028.021366 s ] [ CPU TIME: 4621102.321582 s ] <<<<< ..
* Number of selectors 83885823
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9651097725094251
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.54133913
# PT2 -0.02973359 0.00037454
# rPT2 -0.02961154 0.00037300
#
# E+PT2 -231.57107273 0.00037454
# E+rPT2 -231.57095067 0.00037300
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 2.368812230722867E-003
E = -231.541339131525
Variance = 0.226451029353541 +/- 3.141243905427350E-003
PT norm = 6.420277228359642E-002 +/- 3.715095420224512E-004
PT2 = -2.973359451878635E-002 +/- 3.745390647535193E-004
rPT2 = -2.961153588722628E-002 +/- 3.730015538521476E-004
E+PT2 = -231.571072726043 +/- 3.745390647535193E-004
E+rPT2 = -231.570950667412 +/- 3.730015538521476E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 53.352520 GB ] [ VIRT MEM : 65.326107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85066.207370 s ] [ CPU TIME: 4625134.456756 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 203.879818464995
Ven = -945.360915248317
Vee = 278.487308145341
Vecp = 0.000000000000000E+000
T = 231.452449506457
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 53.348835 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85526.313962 s ] [ CPU TIME: 4684027.349435 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 53.348854 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85526.352547 s ] [ CPU TIME: 4684032.246319 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 53.348854 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85526.407890 s ] [ CPU TIME: 4684039.267468 s ] <<<<< ..
Wall time: 23:45:36

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Date: 08/07/2021 21:14:31
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : benzene_opt
Task server running : tcp://10.131.16.53:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015125 GB ] [ VIRT MEM : 0.202312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001169 s ] [ CPU TIME: 0.046768 s ] <<<<< ..
* mo_num 114
MO map initialized: 21487290
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018726 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047017 s ] [ CPU TIME: 0.269930 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051538 s ] [ CPU TIME: 0.843436 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.062805 s ] [ CPU TIME: 2.274727 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075873 s ] [ CPU TIME: 3.935227 s ] <<<<< ..
AO map initialized : 26357430
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080083 s ] [ CPU TIME: 4.464858 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080763 s ] [ CPU TIME: 4.551128 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019310 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084065 s ] [ CPU TIME: 4.945916 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019310 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084795 s ] [ CPU TIME: 5.039284 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019371 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088896 s ] [ CPU TIME: 5.519216 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093113 s ] [ CPU TIME: 5.994174 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094307 s ] [ CPU TIME: 6.145762 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019623 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097490 s ] [ CPU TIME: 6.541578 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163255 s ] [ CPU TIME: 10.974214 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022312 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.165685 s ] [ CPU TIME: 11.287206 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022385 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.169757 s ] [ CPU TIME: 11.805159 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022392 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.173034 s ] [ CPU TIME: 12.221690 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022415 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.176289 s ] [ CPU TIME: 12.635315 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0805 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 162.047611236572 MB
Number of AO integrals : 13766439
cpu time : 480.594775000000 s
wall time : 4.10952305793762 s ( x 116.946606266565 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.202866 GB ] [ VIRT MEM : 9.047634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.187189 s ] [ CPU TIME: 484.579996 s ] <<<<< ..
Read mo_coef
Buffers : 51.06487 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.541603 GB ] [ VIRT MEM : 13.860615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.286380 s ] [ CPU TIME: 494.671176 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.541603 GB ] [ VIRT MEM : 13.860615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.287285 s ] [ CPU TIME: 494.789827 s ] <<<<< ..
7.500000 % in 4.65193796157837 s 409.829036712646 MB
Molecular integrals provided:
Size of MO map 409.828807830811 MB
Number of MO integrals: 21482192
cpu time : 591.535342000000 s
wall time : 5.97829294204712 s ( x 98.9471990975142 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.166535 s ] [ CPU TIME: 1076.417037 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.167877 s ] [ CPU TIME: 1076.588186 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 167772160
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.192923 s ] [ CPU TIME: 1079.768991 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.193652 s ] [ CPU TIME: 1079.862162 s ] <<<<< ..
* Dimension of the psi arrays 167772160
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 11.448254 GB ] [ VIRT MEM : 20.283802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.341779 s ] [ CPU TIME: 7890.675329 s ] <<<<< ..
Read psi_coef 167772160 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 693.545585 s ] [ CPU TIME: 9703.286886 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 693.546449 s ] [ CPU TIME: 9703.287193 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 693.547052 s ] [ CPU TIME: 9703.287452 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 6094368
* Number of unique beta determinants 6103631
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 903.426188 s ] [ CPU TIME: 19242.660943 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 903.427096 s ] [ CPU TIME: 19242.768710 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 903.441169 s ] [ CPU TIME: 19244.358664 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 40.533916 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 903.693190 s ] [ CPU TIME: 19276.324176 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 40.533916 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 903.694492 s ] [ CPU TIME: 19276.492256 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 40.535652 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 903.845385 s ] [ CPU TIME: 19295.803679 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 39.313679 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13298.896432 s ] [ CPU TIME: 35789.855754 s ] <<<<< ..
.. >>>>> [ RES MEM : 39.313679 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13298.896602 s ] [ CPU TIME: 35789.855894 s ] <<<<< ..
* Nuclear repulsion energy 203.8798184649945
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 39.313835 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13298.901790 s ] [ CPU TIME: 35789.856283 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 48.688942 GB ] [ VIRT MEM : 58.270622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13308.192814 s ] [ CPU TIME: 35824.193720 s ] <<<<< ..
.. >>>>> [ RES MEM : 48.689384 GB ] [ VIRT MEM : 58.270622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13308.333722 s ] [ CPU TIME: 35832.100129 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.355850 s ] [ CPU TIME: 36075.302425 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.363404 s ] [ CPU TIME: 36075.302776 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.379788 s ] [ CPU TIME: 36075.303248 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.399386 s ] [ CPU TIME: 36075.303685 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.412836 s ] [ CPU TIME: 36075.304036 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.428863 s ] [ CPU TIME: 36075.304369 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 53.581539 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.444509 s ] [ CPU TIME: 36075.304716 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 53.581539 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.451676 s ] [ CPU TIME: 36075.305037 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.480293 s ] [ CPU TIME: 36078.899308 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.493690 s ] [ CPU TIME: 36080.605654 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.508342 s ] [ CPU TIME: 36082.467112 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 58.598274 GB ] [ VIRT MEM : 68.075550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13345.260250 s ] [ CPU TIME: 36103.576804 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13346.950727 s ] [ CPU TIME: 36318.673578 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13346.962512 s ] [ CPU TIME: 36320.173143 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13346.992279 s ] [ CPU TIME: 36323.954373 s ] <<<<< ..
.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13346.992529 s ] [ CPU TIME: 36323.987431 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 167772160
* Number of threads for diagonalization 128
* Memory(Gb) 179.5376057326794
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.5413391318 0.002369 0.891E-03
1 -231.5471240332 0.001901 0.324E-04
2 -231.5472320679 0.001904 0.459E-05
3 -231.5472479375 0.001911 0.117E-05
4 -231.5472528400 0.001910 0.247E-06
5 -231.5472538990 0.001908 0.554E-07
6 -231.5472541221 0.001908 0.133E-07
7 -231.5472541761 0.001909 0.322E-08
1 -231.5472541865 0.001909 0.121E-08
2 -231.5472541913 0.001909 0.405E-09
3 -231.5472541930 0.001909 0.128E-09
4 -231.5472541935 0.001909 0.390E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 177.465965 GB ] [ VIRT MEM : 188.685471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75768.904420 s ] [ CPU TIME: 133487.665647 s ] <<<<< ..
.. >>>>> [ RES MEM : 58.716030 GB ] [ VIRT MEM : 69.933010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75779.172051 s ] [ CPU TIME: 133497.918592 s ] <<<<< ..
* Energy of state 1 -231.5472541934886
* S^2 of state 1 0.1908713753326427E-02
* Saved determinants 167772160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 52.458538 GB ] [ VIRT MEM : 63.682026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76774.200481 s ] [ CPU TIME: 141034.622372 s ] <<<<< ..
* Number of generators 167771577
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 59.288158 GB ] [ VIRT MEM : 70.467190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76780.139580 s ] [ CPU TIME: 141051.078670 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 60.542976 GB ] [ VIRT MEM : 71.717682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76781.845339 s ] [ CPU TIME: 141266.647163 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 60.542976 GB ] [ VIRT MEM : 71.717682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76781.875961 s ] [ CPU TIME: 141267.235007 s ] <<<<< ..
.. >>>>> [ RES MEM : 60.506439 GB ] [ VIRT MEM : 71.611771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76889.532583 s ] [ CPU TIME: 142127.025232 s ] <<<<< ..
* Number of selectors 167771577
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 83.019936 GB ] [ VIRT MEM : 94.113262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76901.754063 s ] [ CPU TIME: 142168.437537 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.5472541934886
.. >>>>> [ RES MEM : 98.648880 GB ] [ VIRT MEM : 109.742996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77077.914745 s ] [ CPU TIME: 159389.824270 s ] <<<<< ..
* Number of generators 167771577
* Number of comb teeth 100
.. >>>>> [ RES MEM : 98.648880 GB ] [ VIRT MEM : 109.742996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77081.609868 s ] [ CPU TIME: 159393.517766 s ] <<<<< ..
* Number of selectors 167771577
* pt2_n_tasks_max 870
* Number of tasks 173231391
* Number of fragmented tasks 209000
* Number of threads for PT2 128
* Memory (Gb) 91.11408637013287
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 108
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 149.992599 GB ] [ VIRT MEM : 202.741692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77685.438178 s ] [ CPU TIME: 171178.458380 s ] <<<<< ..
Program exited with code 255.
Wall time: 21:35:15

374
output/benzene_opt.fci6.out Normal file
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@ -0,0 +1,374 @@
Master : irene4541
Slaves : irene4545,irene4547,irene4560,irene4543,irene4553,irene4548,irene4546,irene4552,irene4561,irene4550,irene4557,irene4554,irene4551,irene4558,irene4544,irene4556,irene4559,irene4549,irene4555
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform benzene_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 11/07/2021 02:45:51
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : benzene_opt
Task server running : tcp://10.131.4.2:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.015137 GB ] [ VIRT MEM : 0.202271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000309 s ] [ CPU TIME: 0.045450 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 167772160
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.018501 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061279 s ] [ CPU TIME: 1.874683 s ] <<<<< ..
* mo_num 114
* N_int 2
* Dimension of the psi arrays 167772160
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018501 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075297 s ] [ CPU TIME: 3.658246 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018501 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076281 s ] [ CPU TIME: 3.783481 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018719 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092607 s ] [ CPU TIME: 5.857832 s ] <<<<< ..
Read mo_coef
Starting slaves
Read psi_det
Read psi_coef 167772160 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 12.521580 GB ] [ VIRT MEM : 21.147461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.954428 s ] [ CPU TIME: 9838.639674 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.521580 GB ] [ VIRT MEM : 21.147461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.955458 s ] [ CPU TIME: 9838.639969 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.521580 GB ] [ VIRT MEM : 21.147461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.956360 s ] [ CPU TIME: 9838.640210 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 6094368
* Number of unique beta determinants 6103631
MO map initialized: 21487290
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 37.529934 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.273563 s ] [ CPU TIME: 18865.044140 s ] <<<<< ..
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 37.529934 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.274419 s ] [ CPU TIME: 18865.156204 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 37.531391 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.278762 s ] [ CPU TIME: 18865.707131 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 37.531391 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.280432 s ] [ CPU TIME: 18865.920393 s ] <<<<< ..
AO map initialized : 26357430
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 37.531677 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.285659 s ] [ CPU TIME: 18866.576961 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 37.531677 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.286431 s ] [ CPU TIME: 18866.675304 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 37.531727 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.291184 s ] [ CPU TIME: 18867.251845 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 37.531727 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.292027 s ] [ CPU TIME: 18867.359382 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 37.531734 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.296915 s ] [ CPU TIME: 18867.922161 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 37.531734 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.301650 s ] [ CPU TIME: 18868.466385 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 37.531734 GB ] [ VIRT MEM : 56.173004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.302950 s ] [ CPU TIME: 18868.631717 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 37.531818 GB ] [ VIRT MEM : 56.173004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.307500 s ] [ CPU TIME: 18869.200227 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 37.538090 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.380374 s ] [ CPU TIME: 18874.305808 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 37.538502 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.383477 s ] [ CPU TIME: 18874.642825 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 37.538612 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.387624 s ] [ CPU TIME: 18875.171708 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 37.538616 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.391538 s ] [ CPU TIME: 18875.669630 s ] <<<<< ..
.. >>>>> [ RES MEM : 37.538631 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.395637 s ] [ CPU TIME: 18876.190986 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0805 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 162.047611236572 MB
Number of AO integrals : 13766439
cpu time : 480.327171000001 s
wall time : 4.07671713829041 s ( x 117.822050121787 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 37.711666 GB ] [ VIRT MEM : 56.556171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 950.358673 s ] [ CPU TIME: 19346.292919 s ] <<<<< ..
Buffers : 51.06487 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 38.834812 GB ] [ VIRT MEM : 61.392590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 950.449050 s ] [ CPU TIME: 19356.580391 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 38.857975 GB ] [ VIRT MEM : 61.392590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 950.450217 s ] [ CPU TIME: 19356.733230 s ] <<<<< ..
10.83333 % in 5.37280297279358 s 409.822971343994 MB
Molecular integrals provided:
Size of MO map 409.821006774902 MB
Number of MO integrals: 21482755
cpu time : 619.182561999998 s
wall time : 6.52146577835083 s ( x 94.9453057095669 )
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 40.137962 GB ] [ VIRT MEM : 59.557491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.184064 s ] [ CPU TIME: 20003.143640 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 40.137962 GB ] [ VIRT MEM : 59.557491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.185011 s ] [ CPU TIME: 20003.253599 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 40.137962 GB ] [ VIRT MEM : 59.557491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.187293 s ] [ CPU TIME: 20003.511870 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 40.143227 GB ] [ VIRT MEM : 59.612976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.440668 s ] [ CPU TIME: 20035.521884 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 40.143227 GB ] [ VIRT MEM : 59.612976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.441588 s ] [ CPU TIME: 20035.641591 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 40.143604 GB ] [ VIRT MEM : 59.612976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.598971 s ] [ CPU TIME: 20055.785466 s ] <<<<< ..
Providing the one-electron integrals
* Target number of threads for <Psi|H|Psi> 128
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 39.105114 GB ] [ VIRT MEM : 48.687260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12133.598968 s ] [ CPU TIME: 36944.082718 s ] <<<<< ..
* Number of determinants 167772160
Read psi_det
Read psi_coef 167772160 1
* Number of unique alpha determinants 6094368
* Number of unique beta determinants 6103631
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 44.104469 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22315.871396 s ] [ CPU TIME: 57648.455252 s ] <<<<< ..
.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22315.871566 s ] [ CPU TIME: 57648.455387 s ] <<<<< ..
* Nuclear repulsion energy 203.8798184649945
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22315.899405 s ] [ CPU TIME: 57648.456090 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22315.909546 s ] [ CPU TIME: 57648.456407 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22315.920780 s ] [ CPU TIME: 57648.456810 s ] <<<<< ..
.. >>>>> [ RES MEM : 53.479794 GB ] [ VIRT MEM : 62.967705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22324.153082 s ] [ CPU TIME: 57681.743052 s ] <<<<< ..
* Number of generators 167771577
* Target maximum memory (GB) 240
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 60.354858 GB ] [ VIRT MEM : 69.844181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22328.737986 s ] [ CPU TIME: 57686.316269 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 61.593159 GB ] [ VIRT MEM : 71.094673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22330.335185 s ] [ CPU TIME: 57890.613756 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 61.593159 GB ] [ VIRT MEM : 71.094673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22330.445174 s ] [ CPU TIME: 57900.396930 s ] <<<<< ..
.. >>>>> [ RES MEM : 61.593159 GB ] [ VIRT MEM : 71.094673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22330.445332 s ] [ CPU TIME: 57900.398890 s ] <<<<< ..
* Number of selectors 167771577
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 84.093353 GB ] [ VIRT MEM : 93.596165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22341.975070 s ] [ CPU TIME: 57912.380563 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* Target number of threads for PT2 64
* PT2 Energy denominator -231.5472541934223
.. >>>>> [ RES MEM : 87.238674 GB ] [ VIRT MEM : 96.724915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22456.628552 s ] [ CPU TIME: 71459.084258 s ] <<<<< ..
* Number of generators 167771577
* Number of comb teeth 100
.. >>>>> [ RES MEM : 87.238674 GB ] [ VIRT MEM : 96.724915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22460.266415 s ] [ CPU TIME: 71462.722012 s ] <<<<< ..
* Number of selectors 167771577
* pt2_n_tasks_max 870
* Number of tasks 201491481
* Number of fragmented tasks 209000
* Number of threads for PT2 64
* Memory (Gb) 42.20392590310425
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 108
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 107.111439 GB ] [ VIRT MEM : 153.035202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23033.894812 s ] [ CPU TIME: 82714.081791 s ] <<<<< ..
Program exited with code 255.
Wall time: 6:24:23

8248
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974
output/cyclopentadiene_opt.fci2.out Normal file
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@ -0,0 +1,974 @@
Master : irene4074
Slaves : irene6223,irene6028,irene4485,irene6065,irene4459,irene6225,irene4076,irene6272,irene6271
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform cyclopentadiene_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 24/06/2021 22:34:14
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : cyclopentadiene_opt
Task server running : tcp://10.131.0.75:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000291 s ] [ CPU TIME: 0.044173 s ] <<<<< ..
* mo_num 100
MO map initialized: 12753775
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018848 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047621 s ] [ CPU TIME: 0.249755 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051430 s ] [ CPU TIME: 0.729243 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063596 s ] [ CPU TIME: 2.272726 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072818 s ] [ CPU TIME: 3.446544 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076668 s ] [ CPU TIME: 3.932061 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077328 s ] [ CPU TIME: 4.017254 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080640 s ] [ CPU TIME: 4.419414 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081354 s ] [ CPU TIME: 4.512323 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091340 s ] [ CPU TIME: 5.732655 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105899 s ] [ CPU TIME: 7.520530 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114721 s ] [ CPU TIME: 8.638194 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119171 s ] [ CPU TIME: 9.195764 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022026 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.327125 s ] [ CPU TIME: 30.955556 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022243 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.329694 s ] [ CPU TIME: 31.286285 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022297 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.332776 s ] [ CPU TIME: 31.678423 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022305 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.335853 s ] [ CPU TIME: 32.070584 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022327 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.338879 s ] [ CPU TIME: 32.455520 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0783 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10511221
cpu time : 298.660055000000 s
wall time : 2.81918406486511 s ( x 105.938473022083 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.177269 GB ] [ VIRT MEM : 9.006237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.922905 s ] [ CPU TIME: 302.149197 s ] <<<<< ..
Read mo_coef
Buffers : 34.28730 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.961330 GB ] [ VIRT MEM : 11.864929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.014902 s ] [ CPU TIME: 309.359294 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.961330 GB ] [ VIRT MEM : 11.864929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.029451 s ] [ CPU TIME: 311.210481 s ] <<<<< ..
44.76191 % in 3.28808212280273 s 148.528858184814 MB
Molecular integrals provided:
Size of MO map 148.528858184814 MB
Number of MO integrals: 12753775
cpu time : 406.810868000000 s
wall time : 4.16788506507874 s ( x 97.6060667815740 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.092395 s ] [ CPU TIME: 713.034683 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.149936 s ] [ CPU TIME: 720.343101 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.177444 s ] [ CPU TIME: 723.838079 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.178138 s ] [ CPU TIME: 723.926803 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.500824 GB ] [ VIRT MEM : 14.335049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.065276 s ] [ CPU TIME: 3921.660530 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 6.750687 GB ] [ VIRT MEM : 15.586033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.113691 s ] [ CPU TIME: 4769.770386 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 6.750687 GB ] [ VIRT MEM : 15.586033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.114694 s ] [ CPU TIME: 4769.770773 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.750687 GB ] [ VIRT MEM : 15.586033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.115296 s ] [ CPU TIME: 4769.771023 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3058283
* Number of unique beta determinants 3057448
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.381706 GB ] [ VIRT MEM : 35.248783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.076765 s ] [ CPU TIME: 9216.737450 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.381752 GB ] [ VIRT MEM : 35.248783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.086224 s ] [ CPU TIME: 9217.678071 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.381752 GB ] [ VIRT MEM : 35.248783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.088138 s ] [ CPU TIME: 9217.868208 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.391186 GB ] [ VIRT MEM : 35.304268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.279165 s ] [ CPU TIME: 9242.093260 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.391186 GB ] [ VIRT MEM : 35.304268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.279910 s ] [ CPU TIME: 9242.190622 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.394047 GB ] [ VIRT MEM : 35.304268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.369285 s ] [ CPU TIME: 9253.628338 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 19.732628 GB ] [ VIRT MEM : 29.710808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4830.779837 s ] [ CPU TIME: 14395.985243 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.732628 GB ] [ VIRT MEM : 29.710808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4830.780009 s ] [ CPU TIME: 14395.985381 s ] <<<<< ..
* Nuclear repulsion energy 156.8900159770432
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 19.732628 GB ] [ VIRT MEM : 29.710808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4830.878224 s ] [ CPU TIME: 14395.985929 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 24.420429 GB ] [ VIRT MEM : 34.400768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4834.776933 s ] [ CPU TIME: 14424.863634 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.420921 GB ] [ VIRT MEM : 34.400902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4835.854978 s ] [ CPU TIME: 14491.100284 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.363412 s ] [ CPU TIME: 14636.039351 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.371846 s ] [ CPU TIME: 14636.039750 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.400140 s ] [ CPU TIME: 14636.040106 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.422426 s ] [ CPU TIME: 14636.040411 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.431945 s ] [ CPU TIME: 14636.040717 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.444015 s ] [ CPU TIME: 14636.041040 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.455787 s ] [ CPU TIME: 14636.041387 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.467513 s ] [ CPU TIME: 14636.041864 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 26.921719 GB ] [ VIRT MEM : 36.864288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.755182 s ] [ CPU TIME: 14662.072734 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 26.921719 GB ] [ VIRT MEM : 36.864288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.781125 s ] [ CPU TIME: 14662.073492 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.921719 GB ] [ VIRT MEM : 36.864288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.794990 s ] [ CPU TIME: 14662.074049 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 29.421726 GB ] [ VIRT MEM : 39.364780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4853.499990 s ] [ CPU TIME: 14662.762936 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4854.329743 s ] [ CPU TIME: 14768.860441 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4854.346574 s ] [ CPU TIME: 14771.003332 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4854.430274 s ] [ CPU TIME: 14781.635515 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4854.430535 s ] [ CPU TIME: 14781.670274 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 133.5528692752123
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.5232463047 0.001359 0.241E-06
1 -193.5232470633 0.001357 0.904E-07
2 -193.5232474272 0.001356 0.358E-07
3 -193.5232475929 0.001357 0.102E-07
4 -193.5232476286 0.001358 0.218E-08
5 -193.5232476358 0.001358 0.486E-09
6 -193.5232476378 0.001358 0.144E-09
7 -193.5232476384 0.001358 0.419E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 106.378727 GB ] [ VIRT MEM : 144.249374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34349.291939 s ] [ CPU TIME: 61377.085843 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.503639 GB ] [ VIRT MEM : 41.121914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34355.025301 s ] [ CPU TIME: 61382.795237 s ] <<<<< ..
* Energy of state 1 -193.5232476384178
* S^2 of state 1 0.1358019206649925E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 26.369930 GB ] [ VIRT MEM : 37.995930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34977.247202 s ] [ CPU TIME: 65051.155658 s ] <<<<< ..
* Number of generators 83885711
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 29.763950 GB ] [ VIRT MEM : 41.330391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34980.457189 s ] [ CPU TIME: 65054.150168 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 30.393475 GB ] [ VIRT MEM : 41.955883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34981.265655 s ] [ CPU TIME: 65157.531047 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 30.393475 GB ] [ VIRT MEM : 41.955883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34981.276046 s ] [ CPU TIME: 65158.830741 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.402081 GB ] [ VIRT MEM : 41.957474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35033.081601 s ] [ CPU TIME: 65743.288520 s ] <<<<< ..
* Number of selectors 83885711
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 41.668121 GB ] [ VIRT MEM : 53.208965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35039.001631 s ] [ CPU TIME: 65776.686180 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.5232476384178
.. >>>>> [ RES MEM : 49.484547 GB ] [ VIRT MEM : 61.026199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35093.437784 s ] [ CPU TIME: 70535.648958 s ] <<<<< ..
* Number of generators 83885711
* Number of comb teeth 100
.. >>>>> [ RES MEM : 49.484547 GB ] [ VIRT MEM : 61.026199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35095.763780 s ] [ CPU TIME: 70537.974396 s ] <<<<< ..
* Number of selectors 83885711
* pt2_n_tasks_max 638
* Number of tasks 84376592
* Number of fragmented tasks 11335
* Number of threads for PT2 128
* Memory (Gb) 50.75175220135600
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
96 97 98 99 100
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 77.913891 GB ] [ VIRT MEM : 110.024895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35304.494747 s ] [ CPU TIME: 74841.809489 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 103.714428 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35317.983353 s ] [ CPU TIME: 76381.167912 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 103.719212 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35317.985531 s ] [ CPU TIME: 76381.451506 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 103.725506 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35317.987435 s ] [ CPU TIME: 76381.695054 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 103.731548 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35317.989240 s ] [ CPU TIME: 76381.927469 s ] <<<<< ..
3 -193.539978 0.273E-02 0.125694 0.212E-01 0.002331 0.363E-03 6239.5106
4 -193.539770 0.185E-02 0.125313 0.142E-01 0.002290 0.248E-03 7452.6318
5 -193.538805 0.174E-02 0.117370 0.137E-01 0.002169 0.227E-03 8530.8693
6 -193.539466 0.156E-02 0.123517 0.128E-01 0.002244 0.199E-03 9605.4454
7 -193.539653 0.132E-02 0.125192 0.109E-01 0.002267 0.169E-03 10245.4249
8 -193.540208 0.128E-02 0.129370 0.103E-01 0.002342 0.164E-03 11165.2630
9 -193.540148 0.112E-02 0.129252 0.904E-02 0.002327 0.145E-03 12054.6304
10 -193.540515 0.107E-02 0.132593 0.877E-02 0.002366 0.135E-03 12187.5510
11 -193.540200 0.102E-02 0.129934 0.836E-02 0.002327 0.129E-03 12282.3639
12 -193.540188 0.925E-03 0.129757 0.761E-02 0.002326 0.117E-03 12721.9353
13 -193.540155 0.850E-03 0.129152 0.701E-02 0.002328 0.108E-03 12918.0043
14 -193.540565 0.890E-03 0.132591 0.737E-02 0.002379 0.112E-03 13571.9116
15 -193.540433 0.838E-03 0.131473 0.695E-02 0.002362 0.106E-03 13906.4677
16 -193.540251 0.805E-03 0.130161 0.663E-02 0.002336 0.102E-03 13928.7992
17 -193.540135 0.764E-03 0.128696 0.640E-02 0.002332 0.958E-04 14102.8064
18 -193.540058 0.724E-03 0.128035 0.606E-02 0.002322 0.907E-04 14492.4556
19 -193.540098 0.686E-03 0.128677 0.577E-02 0.002323 0.858E-04 14995.3457
20 -193.540066 0.651E-03 0.128676 0.547E-02 0.002316 0.816E-04 15585.1880
21 -193.540017 0.621E-03 0.128604 0.520E-02 0.002305 0.784E-04 15718.7999
22 -193.539975 0.593E-03 0.128387 0.496E-02 0.002297 0.751E-04 15857.5926
23 -193.540093 0.579E-03 0.129244 0.481E-02 0.002315 0.740E-04 16032.3722
24 -193.540011 0.560E-03 0.128489 0.467E-02 0.002306 0.714E-04 16353.4982
25 -193.540167 0.559E-03 0.129640 0.462E-02 0.002328 0.720E-04 16468.3628
26 -193.540143 0.538E-03 0.129586 0.444E-02 0.002323 0.695E-04 16568.5467
27 -193.540131 0.517E-03 0.129385 0.428E-02 0.002323 0.668E-04 17063.6275
28 -193.540245 0.512E-03 0.130380 0.424E-02 0.002336 0.657E-04 17443.1061
29 -193.540102 0.514E-03 0.129086 0.429E-02 0.002320 0.655E-04 17858.5408
30 -193.540092 0.496E-03 0.129082 0.414E-02 0.002318 0.633E-04 18273.6178
31 -193.540078 0.480E-03 0.129001 0.400E-02 0.002315 0.613E-04 18420.0995
32 -193.540071 0.465E-03 0.129031 0.388E-02 0.002313 0.594E-04 18816.9393
33 -193.540118 0.453E-03 0.129537 0.379E-02 0.002317 0.577E-04 18982.6889
34 -193.540103 0.440E-03 0.129423 0.368E-02 0.002316 0.560E-04 19376.1451
35 -193.540074 0.428E-03 0.129044 0.359E-02 0.002314 0.544E-04 19519.0881
36 -193.540142 0.421E-03 0.129612 0.354E-02 0.002323 0.536E-04 19696.2655
37 -193.540181 0.412E-03 0.129978 0.346E-02 0.002327 0.523E-04 19834.0730
38 -193.540214 0.402E-03 0.130204 0.338E-02 0.002332 0.511E-04 19902.3911
39 -193.540220 0.392E-03 0.130352 0.329E-02 0.002331 0.498E-04 20064.2811
40 -193.540149 0.388E-03 0.129758 0.326E-02 0.002322 0.494E-04 20170.3965
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775 -193.540317 0.886E-04 0.131414 0.769E-03 0.002338 0.109E-04 48613.3156
778 -193.540317 0.885E-04 0.131405 0.768E-03 0.002339 0.109E-04 48663.4242
781 -193.540315 0.882E-04 0.131380 0.766E-03 0.002338 0.109E-04 48677.2929
782 -193.540316 0.881E-04 0.131400 0.765E-03 0.002339 0.108E-04 48691.3325
787 -193.540317 0.877E-04 0.131400 0.762E-03 0.002339 0.108E-04 48765.2233
788 -193.540316 0.876E-04 0.131393 0.761E-03 0.002339 0.108E-04 48781.4632
794 -193.540317 0.873E-04 0.131404 0.758E-03 0.002339 0.108E-04 48850.4601
797 -193.540318 0.870E-04 0.131408 0.755E-03 0.002339 0.107E-04 48910.3757
799 -193.540315 0.869E-04 0.131375 0.754E-03 0.002339 0.107E-04 48961.6927
801 -193.540312 0.867E-04 0.131348 0.753E-03 0.002338 0.107E-04 49044.3737
808 -193.540316 0.863E-04 0.131402 0.750E-03 0.002339 0.106E-04 49107.9151
809 -193.540318 0.862E-04 0.131425 0.749E-03 0.002339 0.106E-04 49129.1677
817 -193.540325 0.855E-04 0.131498 0.743E-03 0.002339 0.105E-04 49197.5349
821 -193.540333 0.854E-04 0.131580 0.743E-03 0.002340 0.105E-04 49296.1483
825 -193.540337 0.850E-04 0.131612 0.740E-03 0.002341 0.105E-04 49309.6400
829 -193.540329 0.847E-04 0.131542 0.737E-03 0.002340 0.104E-04 49349.0749
832 -193.540330 0.847E-04 0.131552 0.737E-03 0.002340 0.104E-04 49407.9833
835 -193.540322 0.846E-04 0.131477 0.736E-03 0.002339 0.104E-04 49474.3644
843 -193.540320 0.839E-04 0.131468 0.730E-03 0.002339 0.103E-04 49537.0107
846 -193.540322 0.837E-04 0.131487 0.728E-03 0.002339 0.103E-04 49591.4187
849 -193.540329 0.836E-04 0.131559 0.727E-03 0.002340 0.103E-04 49641.5095
850 -193.540330 0.835E-04 0.131573 0.727E-03 0.002340 0.103E-04 49663.0589
853 -193.540329 0.833E-04 0.131574 0.725E-03 0.002340 0.102E-04 49688.8373
857 -193.540325 0.830E-04 0.131536 0.722E-03 0.002339 0.102E-04 49732.3947
858 -193.540323 0.830E-04 0.131515 0.722E-03 0.002339 0.102E-04 49772.5897
862 -193.540311 0.829E-04 0.131417 0.721E-03 0.002337 0.102E-04 49795.6727
865 -193.540315 0.827E-04 0.131457 0.720E-03 0.002338 0.102E-04 49809.0736
870 -193.540310 0.824E-04 0.131402 0.717E-03 0.002337 0.101E-04 49879.6868
872 -193.540304 0.821E-04 0.131359 0.714E-03 0.002336 0.101E-04 49957.1328
879 -193.540325 0.821E-04 0.131547 0.714E-03 0.002339 0.101E-04 50008.6972
881 -193.540328 0.820E-04 0.131563 0.714E-03 0.002339 0.101E-04 50022.8493
884 -193.540331 0.818E-04 0.131583 0.712E-03 0.002340 0.101E-04 50096.6976
887 -193.540334 0.816E-04 0.131602 0.710E-03 0.002340 0.100E-04 50135.1610
888 -193.540333 0.815E-04 0.131604 0.709E-03 0.002340 0.100E-04 50166.9070
893 -193.540338 0.814E-04 0.131653 0.709E-03 0.002340 0.100E-04 50220.1672
898 -193.540341 0.812E-04 0.131672 0.707E-03 0.002341 0.998E-05 50312.7696
901 -193.540347 0.813E-04 0.131738 0.709E-03 0.002341 0.998E-05 50361.5619

1174
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@ -0,0 +1,861 @@
Master : irene5285
Slaves : irene5878,irene5868,irene5854,irene5877,irene5864,irene5872,irene5293,irene5287,irene5875
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform imidazole_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:03:53
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : imidazole_opt
Task server running : tcp://10.131.9.26:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000280 s ] [ CPU TIME: 0.039641 s ] <<<<< ..
* mo_num 90
MO map initialized: 8386560
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018570 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073351 s ] [ CPU TIME: 2.033885 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096409 s ] [ CPU TIME: 4.956857 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104848 s ] [ CPU TIME: 6.028553 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113751 s ] [ CPU TIME: 7.159534 s ] <<<<< ..
AO map initialized : 10399080
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.170405 s ] [ CPU TIME: 14.352709 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.171476 s ] [ CPU TIME: 14.489010 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019119 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.176289 s ] [ CPU TIME: 15.076307 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019119 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177260 s ] [ CPU TIME: 15.200220 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.182310 s ] [ CPU TIME: 15.792830 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.189158 s ] [ CPU TIME: 16.614711 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193997 s ] [ CPU TIME: 17.233554 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019390 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200468 s ] [ CPU TIME: 18.049507 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.021873 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.310955 s ] [ CPU TIME: 27.295221 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022079 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.313819 s ] [ CPU TIME: 27.663344 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.318979 s ] [ CPU TIME: 28.319284 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022148 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.327636 s ] [ CPU TIME: 29.419215 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022171 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.338950 s ] [ CPU TIME: 30.856950 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0026 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5517294
cpu time : 260.984467000000 s
wall time : 2.26663994789124 s ( x 115.141563283047 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.113121 GB ] [ VIRT MEM : 8.935883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.382612 s ] [ CPU TIME: 268.450306 s ] <<<<< ..
Read mo_coef
Buffers : 25.31765 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.631165 GB ] [ VIRT MEM : 10.746952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.461467 s ] [ CPU TIME: 276.370360 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.631165 GB ] [ VIRT MEM : 10.746952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.462239 s ] [ CPU TIME: 276.471654 s ] <<<<< ..
22.10526 % in 2.97776889801025 s 159.964630126953 MB
Molecular integrals provided:
Size of MO map 159.964630126953 MB
Number of MO integrals: 8385765
cpu time : 320.616425000000 s
wall time : 3.57103395462036 s ( x 89.7825193135373 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.840836 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.954313 s ] [ CPU TIME: 589.150969 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.840836 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.956057 s ] [ CPU TIME: 589.372937 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.840900 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.982427 s ] [ CPU TIME: 592.722809 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.840900 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.983359 s ] [ CPU TIME: 592.842094 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.846836 GB ] [ VIRT MEM : 14.711498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292.245593 s ] [ CPU TIME: 4187.807055 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.287394 s ] [ CPU TIME: 5003.581162 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.288170 s ] [ CPU TIME: 5003.581440 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.288904 s ] [ CPU TIME: 5003.581688 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 2792444
* Number of unique beta determinants 2793153
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.616812 s ] [ CPU TIME: 9530.303225 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.618009 s ] [ CPU TIME: 9530.413069 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.624049 s ] [ CPU TIME: 9530.951343 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.429592 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.774352 s ] [ CPU TIME: 9550.010716 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.429592 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.775216 s ] [ CPU TIME: 9550.123436 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.431767 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.837418 s ] [ CPU TIME: 9558.084229 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4040.251744 s ] [ CPU TIME: 14380.039965 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4040.251912 s ] [ CPU TIME: 14380.040101 s ] <<<<< ..
* Nuclear repulsion energy 163.5043495712126
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4040.271179 s ] [ CPU TIME: 14380.040505 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 24.437737 GB ] [ VIRT MEM : 34.731236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4044.671696 s ] [ CPU TIME: 14408.836960 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.439575 GB ] [ VIRT MEM : 34.731369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4044.820521 s ] [ CPU TIME: 14420.562675 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 26.905582 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.701215 s ] [ CPU TIME: 14591.937011 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.905582 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.719171 s ] [ CPU TIME: 14591.937371 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.757721 s ] [ CPU TIME: 14591.937762 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.773359 s ] [ CPU TIME: 14591.938161 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.812784 s ] [ CPU TIME: 14591.938523 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.884998 s ] [ CPU TIME: 14591.939133 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.917924 s ] [ CPU TIME: 14591.939619 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.955308 s ] [ CPU TIME: 14591.940142 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.988462 s ] [ CPU TIME: 14596.121581 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.998459 s ] [ CPU TIME: 14597.394904 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4062.019292 s ] [ CPU TIME: 14600.041113 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 29.420288 GB ] [ VIRT MEM : 39.662304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4062.681877 s ] [ CPU TIME: 14618.883821 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4063.495582 s ] [ CPU TIME: 14722.955697 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4063.504943 s ] [ CPU TIME: 14724.149487 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4063.538578 s ] [ CPU TIME: 14728.421619 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4063.538833 s ] [ CPU TIME: 14728.455882 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 132.1612193956971
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5851082684 0.001609 0.680E-03
1 -225.5899471487 0.001301 0.277E-04
2 -225.5900418794 0.001311 0.350E-05
3 -225.5900556389 0.001319 0.921E-06
4 -225.5900600588 0.001320 0.256E-06
5 -225.5900612408 0.001318 0.684E-07
6 -225.5900615469 0.001318 0.201E-07
7 -225.5900616412 0.001319 0.622E-08
8 -225.5900616705 0.001319 0.185E-08
9 -225.5900616794 0.001319 0.594E-09
10 -225.5900616821 0.001319 0.178E-09
11 -225.5900616829 0.001319 0.513E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 121.397232 GB ] [ VIRT MEM : 145.448780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46663.515789 s ] [ CPU TIME: 86741.854953 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.522324 GB ] [ VIRT MEM : 42.321320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46671.952765 s ] [ CPU TIME: 86750.250237 s ] <<<<< ..
* Energy of state 1 -225.5900616829096
* S^2 of state 1 0.1319125638915543E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 26.392075 GB ] [ VIRT MEM : 39.196030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47249.882303 s ] [ CPU TIME: 90787.724471 s ] <<<<< ..
* Number of generators 83885678
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 29.787716 GB ] [ VIRT MEM : 42.539280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47252.898096 s ] [ CPU TIME: 90790.728820 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 30.415874 GB ] [ VIRT MEM : 43.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47253.712278 s ] [ CPU TIME: 90894.877008 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 30.415874 GB ] [ VIRT MEM : 43.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47253.733358 s ] [ CPU TIME: 90897.521547 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.429356 GB ] [ VIRT MEM : 43.173340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47304.604465 s ] [ CPU TIME: 91446.069753 s ] <<<<< ..
* Number of selectors 83885678
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 41.696327 GB ] [ VIRT MEM : 54.424831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47310.554226 s ] [ CPU TIME: 91479.262357 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.5900616829096
.. >>>>> [ RES MEM : 49.512589 GB ] [ VIRT MEM : 62.242065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47385.730744 s ] [ CPU TIME: 98428.227500 s ] <<<<< ..
* Number of generators 83885678
* Number of comb teeth 100
.. >>>>> [ RES MEM : 49.512623 GB ] [ VIRT MEM : 62.242065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47387.854721 s ] [ CPU TIME: 98430.351008 s ] <<<<< ..
* Number of selectors 83885678
* pt2_n_tasks_max 638
* Number of tasks 84325495
* Number of fragmented tasks 10229
* Number of threads for PT2 128
* Memory (Gb) 41.23303234227001
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 74.527748 GB ] [ VIRT MEM : 106.553261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47625.073929 s ] [ CPU TIME: 103998.552826 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 91.501995 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47634.747323 s ] [ CPU TIME: 105173.422098 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 91.522137 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47634.755419 s ] [ CPU TIME: 105174.460075 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 91.529942 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47634.758509 s ] [ CPU TIME: 105174.859341 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 91.536236 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47634.761121 s ] [ CPU TIME: 105175.193480 s ] <<<<< ..
3 -225.603456 0.167E-02 0.114384 0.163E-01 0.001661 0.171E-03 6355.5080
4 -225.603942 0.124E-02 0.117212 0.113E-01 0.001737 0.142E-03 7539.6909
5 -225.604611 0.118E-02 0.121329 0.965E-02 0.001838 0.152E-03 8514.2702
6 -225.605263 0.117E-02 0.127617 0.102E-01 0.001908 0.143E-03 9505.8741
7 -225.605395 0.992E-03 0.129408 0.876E-02 0.001915 0.120E-03 10047.1127
8 -225.606348 0.131E-02 0.138705 0.122E-01 0.002017 0.148E-03 10911.3614
9 -225.606832 0.125E-02 0.142684 0.115E-01 0.002077 0.144E-03 11738.2609
10 -225.606344 0.122E-02 0.137890 0.114E-01 0.002025 0.139E-03 12095.6190
11 -225.606571 0.113E-02 0.139505 0.104E-01 0.002057 0.130E-03 12145.5746
12 -225.606392 0.104E-02 0.137543 0.968E-02 0.002041 0.119E-03 12597.4993
13 -225.606545 0.970E-03 0.138840 0.898E-02 0.002058 0.111E-03 12726.8551
14 -225.606862 0.953E-03 0.141859 0.886E-02 0.002093 0.109E-03 13248.0878
15 -225.606785 0.889E-03 0.141256 0.826E-02 0.002083 0.101E-03 13418.2632
16 -225.606599 0.852E-03 0.139645 0.789E-02 0.002061 0.973E-04 13429.7898
17 -225.606417 0.821E-03 0.137906 0.761E-02 0.002041 0.935E-04 13611.8749
18 -225.606374 0.774E-03 0.137423 0.718E-02 0.002038 0.882E-04 13887.2857
19 -225.606471 0.738E-03 0.138416 0.686E-02 0.002049 0.840E-04 14196.8398
20 -225.606402 0.703E-03 0.137744 0.654E-02 0.002041 0.800E-04 14829.6940
22 -225.606327 0.648E-03 0.136749 0.606E-02 0.002036 0.732E-04 15049.0359
23 -225.606308 0.619E-03 0.136329 0.580E-02 0.002038 0.700E-04 15166.0246
24 -225.606171 0.608E-03 0.135214 0.566E-02 0.002021 0.692E-04 15401.7181
25 -225.606228 0.586E-03 0.135590 0.544E-02 0.002029 0.668E-04 15569.5451
26 -225.606326 0.571E-03 0.136273 0.528E-02 0.002042 0.656E-04 15729.1318
27 -225.606375 0.552E-03 0.137009 0.513E-02 0.002044 0.631E-04 16151.3244
28 -225.606303 0.537E-03 0.136336 0.499E-02 0.002035 0.614E-04 16490.0947
29 -225.606295 0.518E-03 0.136251 0.481E-02 0.002035 0.592E-04 16812.0146
30 -225.606247 0.502E-03 0.135824 0.467E-02 0.002029 0.575E-04 17156.8446
31 -225.606214 0.487E-03 0.135400 0.454E-02 0.002027 0.556E-04 17277.1532
32 -225.606238 0.472E-03 0.135659 0.440E-02 0.002029 0.539E-04 17571.1412
33 -225.606214 0.458E-03 0.135186 0.429E-02 0.002029 0.522E-04 17666.7030
34 -225.606222 0.444E-03 0.135421 0.416E-02 0.002028 0.507E-04 18008.5258
35 -225.606194 0.432E-03 0.135153 0.405E-02 0.002026 0.492E-04 18078.7353
36 -225.606161 0.421E-03 0.134919 0.395E-02 0.002021 0.480E-04 18300.3671
37 -225.606148 0.410E-03 0.134881 0.384E-02 0.002018 0.468E-04 18454.5959
38 -225.606226 0.406E-03 0.135580 0.380E-02 0.002027 0.464E-04 18567.5033
39 -225.606276 0.399E-03 0.136006 0.373E-02 0.002033 0.455E-04 18730.9352
40 -225.606356 0.397E-03 0.136889 0.374E-02 0.002040 0.449E-04 18850.9432
41 -225.606356 0.387E-03 0.136748 0.365E-02 0.002042 0.438E-04 19046.1628
42 -225.606295 0.383E-03 0.136294 0.359E-02 0.002033 0.436E-04 19216.9305
43 -225.606375 0.382E-03 0.136845 0.355E-02 0.002044 0.441E-04 19296.0549
44 -225.606457 0.383E-03 0.137680 0.357E-02 0.002053 0.438E-04 19440.2184
45 -225.606412 0.377E-03 0.137200 0.352E-02 0.002049 0.430E-04 19514.2409
46 -225.606435 0.369E-03 0.137273 0.344E-02 0.002054 0.423E-04 19603.6415
47 -225.606516 0.370E-03 0.138076 0.347E-02 0.002062 0.422E-04 19662.2025
48 -225.606522 0.362E-03 0.138209 0.339E-02 0.002061 0.413E-04 19823.8076
49 -225.606463 0.360E-03 0.137590 0.338E-02 0.002055 0.408E-04 19965.3272
50 -225.606472 0.353E-03 0.137639 0.332E-02 0.002056 0.400E-04 20022.1257
51 -225.606462 0.346E-03 0.137667 0.325E-02 0.002054 0.393E-04 20225.3279
52 -225.606515 0.343E-03 0.138172 0.323E-02 0.002059 0.390E-04 20319.9419
53 -225.606522 0.337E-03 0.138372 0.317E-02 0.002059 0.382E-04 20377.8650
54 -225.606515 0.330E-03 0.138278 0.311E-02 0.002058 0.375E-04 20517.6610
55 -225.606617 0.340E-03 0.139199 0.319E-02 0.002070 0.386E-04 20599.2719
56 -225.606649 0.335E-03 0.139663 0.316E-02 0.002071 0.379E-04 20651.3770
57 -225.606690 0.332E-03 0.140113 0.314E-02 0.002075 0.374E-04 20675.5716
58 -225.606723 0.328E-03 0.140369 0.309E-02 0.002079 0.370E-04 20743.7054
60 -225.606711 0.323E-03 0.140296 0.304E-02 0.002077 0.366E-04 20880.3563
61 -225.606695 0.318E-03 0.140132 0.300E-02 0.002076 0.360E-04 20983.1445
62 -225.606696 0.313E-03 0.140204 0.295E-02 0.002075 0.355E-04 21129.9885
63 -225.606702 0.308E-03 0.140202 0.290E-02 0.002076 0.349E-04 21235.6268
65 -225.606804 0.307E-03 0.141090 0.288E-02 0.002089 0.350E-04 21292.7922
67 -225.606829 0.301E-03 0.141332 0.283E-02 0.002091 0.341E-04 21389.4498
68 -225.606838 0.297E-03 0.141370 0.279E-02 0.002093 0.337E-04 21481.7515
69 -225.606831 0.292E-03 0.141370 0.275E-02 0.002091 0.332E-04 21599.8970
71 -225.606824 0.290E-03 0.141297 0.272E-02 0.002090 0.331E-04 21740.2865
72 -225.606780 0.290E-03 0.140910 0.271E-02 0.002085 0.330E-04 21802.9921
73 -225.606809 0.287E-03 0.141123 0.268E-02 0.002089 0.328E-04 21827.5598
74 -225.606761 0.287E-03 0.140720 0.268E-02 0.002083 0.329E-04 21958.1569
75 -225.606797 0.286E-03 0.141046 0.266E-02 0.002087 0.327E-04 21996.4994
76 -225.606824 0.283E-03 0.141286 0.264E-02 0.002091 0.324E-04 22076.1913
77 -225.606824 0.279E-03 0.141279 0.260E-02 0.002091 0.320E-04 22189.0478
78 -225.606772 0.281E-03 0.140854 0.260E-02 0.002084 0.323E-04 22321.7550
79 -225.606781 0.277E-03 0.140961 0.257E-02 0.002085 0.319E-04 22389.3112
80 -225.606772 0.274E-03 0.140901 0.254E-02 0.002083 0.315E-04 22493.4179
81 -225.606733 0.273E-03 0.140529 0.254E-02 0.002079 0.314E-04 22537.5566
83 -225.606815 0.273E-03 0.141198 0.253E-02 0.002089 0.316E-04 22679.3972
84 -225.606828 0.270E-03 0.141416 0.251E-02 0.002090 0.312E-04 22785.4399
85 -225.606773 0.273E-03 0.140906 0.253E-02 0.002084 0.315E-04 22876.7856
86 -225.606782 0.270E-03 0.141000 0.250E-02 0.002084 0.311E-04 22895.5276
87 -225.606770 0.267E-03 0.140831 0.248E-02 0.002084 0.307E-04 23049.6625
89 -225.606813 0.267E-03 0.141166 0.249E-02 0.002089 0.306E-04 23148.1005
90 -225.606833 0.264E-03 0.141309 0.246E-02 0.002092 0.304E-04 23188.9170
91 -225.606849 0.262E-03 0.141525 0.245E-02 0.002093 0.300E-04 23255.3744
92 -225.606820 0.261E-03 0.141206 0.244E-02 0.002091 0.299E-04 23397.4523
93 -225.606834 0.258E-03 0.141394 0.242E-02 0.002092 0.296E-04 23503.0285
95 -225.606825 0.253E-03 0.141238 0.237E-02 0.002091 0.290E-04 23562.9146
96 -225.606844 0.252E-03 0.141322 0.235E-02 0.002095 0.289E-04 23633.7659
97 -225.606797 0.254E-03 0.140880 0.237E-02 0.002090 0.291E-04 23756.9897
100 -225.606763 0.248E-03 0.140532 0.231E-02 0.002086 0.285E-04 23898.5180
101 -225.606767 0.245E-03 0.140539 0.229E-02 0.002087 0.282E-04 23945.2749
103 -225.606727 0.244E-03 0.140122 0.227E-02 0.002083 0.280E-04 24011.9994
104 -225.606722 0.241E-03 0.140101 0.225E-02 0.002082 0.278E-04 24239.6671
105 -225.606680 0.243E-03 0.139727 0.226E-02 0.002077 0.279E-04 24325.2524
107 -225.606686 0.242E-03 0.139842 0.225E-02 0.002077 0.279E-04 24387.4489
110 -225.606634 0.237E-03 0.139283 0.221E-02 0.002072 0.273E-04 24502.9049
111 -225.606651 0.236E-03 0.139493 0.220E-02 0.002073 0.271E-04 24611.4756
112 -225.606650 0.234E-03 0.139477 0.218E-02 0.002073 0.269E-04 24685.2690
113 -225.606672 0.233E-03 0.139742 0.218E-02 0.002075 0.267E-04 24766.7625
114 -225.606688 0.231E-03 0.139894 0.217E-02 0.002077 0.265E-04 24876.4467
115 -225.606742 0.236E-03 0.140468 0.222E-02 0.002082 0.267E-04 24980.2745
117 -225.606734 0.232E-03 0.140351 0.219E-02 0.002081 0.263E-04 24988.1340
118 -225.606777 0.234E-03 0.140865 0.223E-02 0.002085 0.263E-04 25043.8596
120 -225.606785 0.230E-03 0.140929 0.219E-02 0.002086 0.259E-04 25193.6987
122 -225.606809 0.232E-03 0.141126 0.222E-02 0.002088 0.260E-04 25301.7140
123 -225.606801 0.230E-03 0.141021 0.220E-02 0.002088 0.258E-04 25400.8095
124 -225.606792 0.229E-03 0.140989 0.218E-02 0.002086 0.257E-04 25542.9298
125 -225.606767 0.228E-03 0.140767 0.218E-02 0.002083 0.256E-04 25663.9235
126 -225.606753 0.227E-03 0.140594 0.217E-02 0.002082 0.254E-04 25755.5787
128 -225.606735 0.224E-03 0.140424 0.214E-02 0.002080 0.251E-04 25920.1234
131 -225.606707 0.222E-03 0.140203 0.212E-02 0.002076 0.250E-04 26034.8377
132 -225.606751 0.225E-03 0.140592 0.214E-02 0.002082 0.254E-04 26043.2274
134 -225.606778 0.222E-03 0.140800 0.211E-02 0.002085 0.251E-04 26117.1713
135 -225.606759 0.222E-03 0.140695 0.210E-02 0.002082 0.251E-04 26180.9858
136 -225.606751 0.220E-03 0.140625 0.208E-02 0.002081 0.249E-04 26270.9940
137 -225.606758 0.219E-03 0.140735 0.207E-02 0.002081 0.247E-04 26389.7160
138 -225.606759 0.217E-03 0.140770 0.206E-02 0.002081 0.246E-04 26477.3016
139 -225.606752 0.216E-03 0.140701 0.204E-02 0.002080 0.244E-04 26528.6181
141 -225.606747 0.213E-03 0.140562 0.202E-02 0.002081 0.241E-04 26582.1028
142 -225.606766 0.212E-03 0.140700 0.201E-02 0.002083 0.241E-04 26634.4517
143 -225.606782 0.211E-03 0.140870 0.200E-02 0.002085 0.239E-04 26739.2565
144 -225.606782 0.210E-03 0.140894 0.199E-02 0.002085 0.238E-04 26834.0376
145 -225.606787 0.208E-03 0.140943 0.198E-02 0.002085 0.236E-04 26875.8715
146 -225.606782 0.207E-03 0.140937 0.196E-02 0.002084 0.235E-04 26944.3925
147 -225.606786 0.206E-03 0.140966 0.195E-02 0.002085 0.233E-04 27060.1737
148 -225.606800 0.205E-03 0.141125 0.194E-02 0.002086 0.232E-04 27087.0970
149 -225.606785 0.204E-03 0.140998 0.193E-02 0.002084 0.231E-04 27190.8536
151 -225.606726 0.206E-03 0.140499 0.194E-02 0.002077 0.234E-04 27301.7008
152 -225.606722 0.204E-03 0.140471 0.193E-02 0.002077 0.232E-04 27412.1647
153 -225.606763 0.207E-03 0.140854 0.196E-02 0.002081 0.236E-04 27443.5663
154 -225.606747 0.206E-03 0.140691 0.195E-02 0.002080 0.235E-04 27575.4632
155 -225.606756 0.205E-03 0.140819 0.194E-02 0.002080 0.233E-04 27765.2773
156 -225.606731 0.206E-03 0.140571 0.194E-02 0.002078 0.233E-04 27798.9618
158 -225.606725 0.203E-03 0.140580 0.192E-02 0.002076 0.231E-04 27931.5382
159 -225.606734 0.202E-03 0.140742 0.192E-02 0.002076 0.229E-04 28016.9867
160 -225.606723 0.201E-03 0.140596 0.191E-02 0.002076 0.228E-04 28034.8784
162 -225.606704 0.200E-03 0.140408 0.190E-02 0.002074 0.226E-04 28161.7126
164 -225.606731 0.202E-03 0.140598 0.190E-02 0.002077 0.229E-04 28269.3955
165 -225.606730 0.200E-03 0.140577 0.189E-02 0.002077 0.228E-04 28366.0862
167 -225.606730 0.199E-03 0.140548 0.187E-02 0.002078 0.227E-04 28386.3817
168 -225.606716 0.198E-03 0.140444 0.187E-02 0.002076 0.226E-04 28513.7247
170 -225.606686 0.197E-03 0.140101 0.186E-02 0.002073 0.224E-04 28660.1577
171 -225.606678 0.196E-03 0.140041 0.185E-02 0.002072 0.223E-04 28738.8387
172 -225.606673 0.195E-03 0.139952 0.184E-02 0.002072 0.222E-04 28890.6220
174 -225.606668 0.193E-03 0.139856 0.182E-02 0.002073 0.220E-04 28989.9421
175 -225.606642 0.194E-03 0.139587 0.183E-02 0.002070 0.220E-04 29087.5898
177 -225.606641 0.191E-03 0.139571 0.181E-02 0.002070 0.218E-04 29213.4581
179 -225.606626 0.191E-03 0.139467 0.181E-02 0.002068 0.218E-04 29263.2687
181 -225.606645 0.190E-03 0.139614 0.179E-02 0.002070 0.216E-04 29348.7576
182 -225.606619 0.190E-03 0.139369 0.180E-02 0.002067 0.217E-04 29444.6234
184 -225.606636 0.189E-03 0.139567 0.178E-02 0.002068 0.215E-04 29509.0847
185 -225.606628 0.188E-03 0.139480 0.178E-02 0.002067 0.214E-04 29515.9702
186 -225.606641 0.187E-03 0.139585 0.177E-02 0.002069 0.213E-04 29566.9953
187 -225.606645 0.186E-03 0.139585 0.176E-02 0.002070 0.212E-04 29638.6594
188 -225.606649 0.186E-03 0.139642 0.175E-02 0.002070 0.211E-04 29689.4397
190 -225.606653 0.184E-03 0.139680 0.173E-02 0.002071 0.209E-04 29794.0385
191 -225.606652 0.183E-03 0.139629 0.172E-02 0.002071 0.208E-04 29862.8519
192 -225.606651 0.182E-03 0.139614 0.171E-02 0.002071 0.207E-04 29919.7573
193 -225.606664 0.181E-03 0.139715 0.171E-02 0.002073 0.206E-04 30008.0899
194 -225.606660 0.180E-03 0.139680 0.170E-02 0.002072 0.205E-04 30121.8761
195 -225.606651 0.180E-03 0.139610 0.169E-02 0.002071 0.205E-04 30145.4590
197 -225.606649 0.178E-03 0.139579 0.168E-02 0.002071 0.203E-04 30269.4974
199 -225.606653 0.179E-03 0.139630 0.169E-02 0.002071 0.204E-04 30377.8233
201 -225.606659 0.178E-03 0.139672 0.167E-02 0.002072 0.202E-04 30389.4883
203 -225.606653 0.176E-03 0.139616 0.166E-02 0.002071 0.200E-04 30497.8942
205 -225.606631 0.175E-03 0.139426 0.165E-02 0.002069 0.199E-04 30586.9370
207 -225.606635 0.173E-03 0.139406 0.163E-02 0.002070 0.198E-04 30625.2537
209 -225.606661 0.173E-03 0.139654 0.163E-02 0.002073 0.197E-04 30711.8091
210 -225.606637 0.174E-03 0.139409 0.164E-02 0.002070 0.197E-04 30751.0412
213 -225.606618 0.172E-03 0.139256 0.162E-02 0.002068 0.196E-04 30832.7630
214 -225.606607 0.171E-03 0.139175 0.161E-02 0.002067 0.195E-04 30854.5970
215 -225.606629 0.172E-03 0.139342 0.162E-02 0.002070 0.196E-04 30936.1271
216 -225.606629 0.171E-03 0.139349 0.161E-02 0.002069 0.195E-04 30979.0319
217 -225.606632 0.170E-03 0.139401 0.160E-02 0.002069 0.195E-04 31073.4824
218 -225.606625 0.170E-03 0.139336 0.160E-02 0.002069 0.194E-04 31130.0887
219 -225.606631 0.169E-03 0.139430 0.159E-02 0.002069 0.193E-04 31187.9782
220 -225.606625 0.168E-03 0.139360 0.159E-02 0.002068 0.192E-04 31205.7610
221 -225.606636 0.168E-03 0.139493 0.158E-02 0.002069 0.192E-04 31323.3394
223 -225.606626 0.167E-03 0.139417 0.157E-02 0.002068 0.190E-04 31355.6755
226 -225.606604 0.165E-03 0.139223 0.155E-02 0.002065 0.188E-04 31462.4783
227 -225.606644 0.169E-03 0.139605 0.159E-02 0.002070 0.193E-04 31502.3627
228 -225.606647 0.168E-03 0.139622 0.159E-02 0.002070 0.192E-04 31556.5825
229 -225.606637 0.168E-03 0.139519 0.158E-02 0.002069 0.192E-04 31685.1069
230 -225.606633 0.167E-03 0.139486 0.158E-02 0.002069 0.191E-04 31701.2806
231 -225.606625 0.167E-03 0.139419 0.157E-02 0.002068 0.190E-04 31766.6394
232 -225.606618 0.166E-03 0.139395 0.156E-02 0.002066 0.190E-04 31877.0163
234 -225.606645 0.166E-03 0.139670 0.156E-02 0.002069 0.190E-04 31907.9000
235 -225.606652 0.165E-03 0.139739 0.156E-02 0.002070 0.189E-04 31966.5445
237 -225.606633 0.165E-03 0.139553 0.155E-02 0.002068 0.188E-04 32033.2118
239 -225.606656 0.164E-03 0.139756 0.155E-02 0.002071 0.187E-04 32051.5828
241 -225.606663 0.165E-03 0.139820 0.155E-02 0.002072 0.188E-04 32114.6565
242 -225.606648 0.165E-03 0.139669 0.155E-02 0.002070 0.188E-04 32176.5237
244 -225.606654 0.164E-03 0.139745 0.154E-02 0.002070 0.187E-04 32261.1210
247 -225.606651 0.163E-03 0.139723 0.154E-02 0.002070 0.185E-04 32313.9644
248 -225.606660 0.162E-03 0.139786 0.153E-02 0.002071 0.185E-04 32400.1654
250 -225.606668 0.162E-03 0.139846 0.152E-02 0.002073 0.185E-04 32460.1933
251 -225.606665 0.161E-03 0.139842 0.152E-02 0.002072 0.184E-04 32533.0564
253 -225.606684 0.161E-03 0.140024 0.151E-02 0.002074 0.184E-04 32621.8985
254 -225.606670 0.161E-03 0.139944 0.151E-02 0.002072 0.184E-04 32684.9408
256 -225.606664 0.160E-03 0.139868 0.150E-02 0.002072 0.183E-04 32760.8239
257 -225.606667 0.159E-03 0.139887 0.149E-02 0.002072 0.182E-04 32809.1218
258 -225.606685 0.159E-03 0.140051 0.150E-02 0.002074 0.182E-04 32886.6672
260 -225.606688 0.159E-03 0.140064 0.149E-02 0.002074 0.182E-04 32995.8397
262 -225.606672 0.158E-03 0.139935 0.148E-02 0.002072 0.181E-04 33031.2098
263 -225.606682 0.158E-03 0.139992 0.148E-02 0.002074 0.182E-04 33116.4847
264 -225.606675 0.158E-03 0.139915 0.148E-02 0.002073 0.181E-04 33161.8772
266 -225.606689 0.157E-03 0.140051 0.147E-02 0.002075 0.180E-04 33245.6245
267 -225.606684 0.156E-03 0.140015 0.146E-02 0.002074 0.179E-04 33319.6653
268 -225.606692 0.156E-03 0.140113 0.146E-02 0.002075 0.179E-04 33364.3296
269 -225.606675 0.156E-03 0.139978 0.146E-02 0.002073 0.179E-04 33381.1259
270 -225.606665 0.156E-03 0.139908 0.146E-02 0.002071 0.179E-04 33457.8192
271 -225.606659 0.155E-03 0.139870 0.145E-02 0.002070 0.179E-04 33492.8563
272 -225.606655 0.155E-03 0.139815 0.145E-02 0.002070 0.178E-04 33499.5443
274 -225.606647 0.154E-03 0.139739 0.144E-02 0.002069 0.177E-04 33593.2262
276 -225.606644 0.153E-03 0.139728 0.143E-02 0.002069 0.176E-04 33666.1473
277 -225.606641 0.152E-03 0.139713 0.142E-02 0.002068 0.175E-04 33740.7243
279 -225.606639 0.151E-03 0.139662 0.141E-02 0.002068 0.174E-04 33771.9462
280 -225.606658 0.152E-03 0.139835 0.142E-02 0.002071 0.175E-04 33822.1030
281 -225.606675 0.152E-03 0.140001 0.142E-02 0.002072 0.176E-04 33849.7189
284 -225.606682 0.151E-03 0.140057 0.142E-02 0.002073 0.174E-04 33950.6448
286 -225.606686 0.150E-03 0.140067 0.141E-02 0.002074 0.173E-04 34021.5746
288 -225.606682 0.150E-03 0.140043 0.140E-02 0.002073 0.172E-04 34126.8727
290 -225.606679 0.149E-03 0.140013 0.139E-02 0.002073 0.171E-04 34200.3191
293 -225.606691 0.149E-03 0.140129 0.139E-02 0.002074 0.172E-04 34309.9043
294 -225.606705 0.149E-03 0.140225 0.139E-02 0.002076 0.172E-04 34381.8216
296 -225.606710 0.148E-03 0.140308 0.138E-02 0.002076 0.171E-04 34440.7392
297 -225.606726 0.149E-03 0.140449 0.139E-02 0.002078 0.172E-04 34527.5737
298 -225.606722 0.148E-03 0.140433 0.138E-02 0.002078 0.171E-04 34544.7232
301 -225.606709 0.148E-03 0.140298 0.138E-02 0.002076 0.170E-04 34663.9227
303 -225.606705 0.147E-03 0.140269 0.137E-02 0.002076 0.169E-04 34725.7068
304 -225.606711 0.147E-03 0.140335 0.137E-02 0.002076 0.169E-04 34737.2897
305 -225.606714 0.146E-03 0.140408 0.137E-02 0.002076 0.168E-04 34792.5865
306 -225.606712 0.146E-03 0.140403 0.136E-02 0.002076 0.168E-04 34876.7941
307 -225.606704 0.145E-03 0.140331 0.136E-02 0.002075 0.168E-04 34906.0844
310 -225.606704 0.144E-03 0.140351 0.135E-02 0.002075 0.166E-04 35021.3672
311 -225.606713 0.144E-03 0.140404 0.134E-02 0.002076 0.166E-04 35102.2528
312 -225.606713 0.144E-03 0.140417 0.134E-02 0.002076 0.166E-04 35145.2642
313 -225.606702 0.144E-03 0.140325 0.134E-02 0.002075 0.166E-04 35179.1397
315 -225.606717 0.143E-03 0.140447 0.133E-02 0.002076 0.165E-04 35225.2951
316 -225.606712 0.143E-03 0.140410 0.133E-02 0.002076 0.165E-04 35255.8384
319 -225.606690 0.142E-03 0.140173 0.133E-02 0.002074 0.164E-04 35374.4223
320 -225.606698 0.142E-03 0.140292 0.133E-02 0.002074 0.164E-04 35433.7331
322 -225.606694 0.141E-03 0.140223 0.132E-02 0.002074 0.163E-04 35496.9340
324 -225.606703 0.141E-03 0.140296 0.132E-02 0.002075 0.162E-04 35530.5875
325 -225.606692 0.141E-03 0.140191 0.132E-02 0.002074 0.162E-04 35592.9221
326 -225.606696 0.140E-03 0.140231 0.131E-02 0.002074 0.162E-04 35616.2958
329 -225.606699 0.139E-03 0.140239 0.130E-02 0.002075 0.160E-04 35729.2511
331 -225.606697 0.139E-03 0.140234 0.130E-02 0.002075 0.159E-04 35818.1953
333 -225.606674 0.139E-03 0.139997 0.130E-02 0.002072 0.160E-04 35856.8061
335 -225.606671 0.138E-03 0.139983 0.129E-02 0.002072 0.159E-04 35883.2252
338 -225.606703 0.138E-03 0.140291 0.130E-02 0.002075 0.159E-04 35923.8506
339 -225.606704 0.138E-03 0.140311 0.129E-02 0.002075 0.158E-04 35948.4534
340 -225.606713 0.138E-03 0.140396 0.129E-02 0.002076 0.158E-04 35952.3905
341 -225.606715 0.137E-03 0.140383 0.129E-02 0.002077 0.158E-04 36016.1766
344 -225.606693 0.137E-03 0.140161 0.128E-02 0.002074 0.157E-04 36092.4504
346 -225.606691 0.136E-03 0.140162 0.128E-02 0.002074 0.157E-04 36140.6449
347 -225.606697 0.136E-03 0.140225 0.128E-02 0.002075 0.156E-04 36172.1101
348 -225.606699 0.136E-03 0.140245 0.127E-02 0.002075 0.156E-04 36209.2002
349 -225.606707 0.136E-03 0.140298 0.127E-02 0.002076 0.156E-04 36270.9022
350 -225.606709 0.135E-03 0.140322 0.127E-02 0.002076 0.155E-04 36297.0952
352 -225.606698 0.135E-03 0.140250 0.126E-02 0.002074 0.155E-04 36393.3648
356 -225.606715 0.135E-03 0.140426 0.127E-02 0.002076 0.155E-04 36444.9601
357 -225.606709 0.135E-03 0.140360 0.126E-02 0.002076 0.154E-04 36497.4659
358 -225.606722 0.135E-03 0.140477 0.127E-02 0.002077 0.155E-04 36523.9527
359 -225.606725 0.135E-03 0.140513 0.126E-02 0.002077 0.154E-04 36555.2695
360 -225.606731 0.134E-03 0.140562 0.126E-02 0.002078 0.154E-04 36628.9686
361 -225.606730 0.134E-03 0.140565 0.126E-02 0.002078 0.154E-04 36651.6424
363 -225.606724 0.133E-03 0.140493 0.125E-02 0.002077 0.153E-04 36765.8668
364 -225.606727 0.133E-03 0.140510 0.125E-02 0.002078 0.152E-04 36798.1775
367 -225.606737 0.132E-03 0.140617 0.124E-02 0.002079 0.152E-04 36853.9618
369 -225.606754 0.132E-03 0.140755 0.124E-02 0.002081 0.152E-04 36877.9310
370 -225.606754 0.132E-03 0.140755 0.124E-02 0.002081 0.152E-04 36905.3086
371 -225.606749 0.132E-03 0.140712 0.123E-02 0.002080 0.151E-04 36991.7357
372 -225.606748 0.131E-03 0.140705 0.123E-02 0.002080 0.151E-04 37007.2191
374 -225.606757 0.131E-03 0.140804 0.123E-02 0.002081 0.150E-04 37144.8224
375 -225.606759 0.131E-03 0.140808 0.122E-02 0.002081 0.150E-04 37325.0850
384 -225.606754 0.129E-03 0.140836 0.120E-02 0.002080 0.148E-04 37331.0611
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.079883945848777E-003
-------
.. >>>>> [ RES MEM : 48.554043 GB ] [ VIRT MEM : 64.426430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85093.129609 s ] [ CPU TIME: 4844423.583215 s ] <<<<< ..
* Number of generators 83885678
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.554054 GB ] [ VIRT MEM : 64.426430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85095.473512 s ] [ CPU TIME: 4844425.926595 s ] <<<<< ..
* Number of selectors 83885678
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9784052769164886
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.59006168
# PT2 -0.01669200 0.00012859
# rPT2 -0.01665736 0.00012832
#
# E+PT2 -225.60675368 0.00012859
# E+rPT2 -225.60671904 0.00012832
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 1.319125638915543E-003
E = -225.590061682910
Variance = 0.140836318925677 +/- 1.204996090435784E-003
PT norm = 4.560574465841751E-002 +/- 1.618734870090365E-004
PT2 = -1.669200120146599E-002 +/- 1.285857732196974E-004
rPT2 = -1.665735583448556E-002 +/- 1.283188848311878E-004
E+PT2 = -225.606753684111 +/- 1.285857732196974E-004
E+rPT2 = -225.606719038744 +/- 1.283188848311878E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 51.696308 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85133.498490 s ] [ CPU TIME: 4848460.542998 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 163.504349571213
Ven = -853.131568526670
Vee = 238.572225471079
Vecp = 0.000000000000000E+000
T = 225.464931801469
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.696404 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85553.763908 s ] [ CPU TIME: 4902250.434822 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.696419 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85553.795940 s ] [ CPU TIME: 4902254.500450 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.696419 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85553.843385 s ] [ CPU TIME: 4902260.517964 s ] <<<<< ..
Wall time: 23:46:03

5978
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@ -0,0 +1,679 @@
Master : irene5295
Slaves : irene5303,irene5618,irene5574,irene6241,irene6255,irene6245,irene6246,irene6249,irene6247
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform pyridazine_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:03:53
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : pyridazine_opt
Task server running : tcp://10.131.9.36:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.043662 s ] <<<<< ..
* mo_num 104
MO map initialized: 14908530
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045155 s ] [ CPU TIME: 0.297873 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050165 s ] [ CPU TIME: 0.931270 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060464 s ] [ CPU TIME: 2.239356 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069482 s ] [ CPU TIME: 3.385177 s ] <<<<< ..
AO map initialized : 18638565
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019260 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073912 s ] [ CPU TIME: 3.942774 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019260 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074578 s ] [ CPU TIME: 4.030947 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087802 s ] [ CPU TIME: 5.688479 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088649 s ] [ CPU TIME: 5.799426 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094193 s ] [ CPU TIME: 6.464903 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098930 s ] [ CPU TIME: 7.015219 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100309 s ] [ CPU TIME: 7.191078 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104451 s ] [ CPU TIME: 7.707214 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022068 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177180 s ] [ CPU TIME: 13.085594 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022297 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.184647 s ] [ CPU TIME: 14.038666 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022354 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200151 s ] [ CPU TIME: 16.008624 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022366 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210153 s ] [ CPU TIME: 17.279775 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022388 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.220471 s ] [ CPU TIME: 18.591126 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.688729 -1.225325
C 6.000000 0.000000 -0.688729 -1.225325
C 6.000000 0.000000 1.319090 0.018592
C 6.000000 0.000000 -1.319090 0.018592
N 7.000000 0.000000 0.667971 1.180619
N 7.000000 0.000000 -0.667971 1.180619
H 1.000000 0.000000 2.396137 0.102130
H 1.000000 0.000000 -2.396137 0.102130
H 1.000000 0.000000 1.264794 -2.137705
H 1.000000 0.000000 -1.264794 -2.137705
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0790 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 113.952541351318 MB
Number of AO integrals : 9789809
cpu time : 360.295230000000 s
wall time : 3.10808181762695 s ( x 115.922054547164 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.162369 GB ] [ VIRT MEM : 8.992683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.179639 s ] [ CPU TIME: 363.740057 s ] <<<<< ..
Read mo_coef
Buffers : 39.22267 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.090637 GB ] [ VIRT MEM : 12.730949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.265188 s ] [ CPU TIME: 371.875398 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.090637 GB ] [ VIRT MEM : 12.730949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.266017 s ] [ CPU TIME: 371.984710 s ] <<<<< ..
45.45454 % in 3.93135309219360 s 284.341464996338 MB
Molecular integrals provided:
Size of MO map 284.339595794678 MB
Number of MO integrals: 14904911
cpu time : 466.914517000000 s
wall time : 4.89308285713196 s ( x 95.4233824835899 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.073165 s ] [ CPU TIME: 830.901388 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.074653 s ] [ CPU TIME: 831.091332 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.120988 s ] [ CPU TIME: 836.975878 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.122129 s ] [ CPU TIME: 837.115494 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 6.185081 GB ] [ VIRT MEM : 15.042107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 284.941861 s ] [ CPU TIME: 4109.464711 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.435261 GB ] [ VIRT MEM : 16.293091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 353.354340 s ] [ CPU TIME: 4958.495282 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.435261 GB ] [ VIRT MEM : 16.293091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 353.358624 s ] [ CPU TIME: 4958.495617 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.435261 GB ] [ VIRT MEM : 16.293091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 353.359308 s ] [ CPU TIME: 4958.495899 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3258148
* Number of unique beta determinants 3257869
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 21.043194 GB ] [ VIRT MEM : 35.810131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 449.691653 s ] [ CPU TIME: 9283.955578 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 21.043194 GB ] [ VIRT MEM : 35.810131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 449.694871 s ] [ CPU TIME: 9284.290968 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 21.043194 GB ] [ VIRT MEM : 35.810131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 449.715438 s ] [ CPU TIME: 9286.409893 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 21.054459 GB ] [ VIRT MEM : 35.865616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.034770 s ] [ CPU TIME: 9324.338239 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 21.054459 GB ] [ VIRT MEM : 35.865616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.035777 s ] [ CPU TIME: 9324.338560 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 21.056404 GB ] [ VIRT MEM : 35.865616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.143250 s ] [ CPU TIME: 9338.047026 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 20.494453 GB ] [ VIRT MEM : 30.382286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5002.537158 s ] [ CPU TIME: 15421.856255 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.494453 GB ] [ VIRT MEM : 30.382286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5002.537333 s ] [ CPU TIME: 15421.856398 s ] <<<<< ..
* Nuclear repulsion energy 208.2702932734800
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 20.494453 GB ] [ VIRT MEM : 30.382286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5002.556701 s ] [ CPU TIME: 15421.856805 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 25.182426 GB ] [ VIRT MEM : 35.072247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5007.150165 s ] [ CPU TIME: 15451.306379 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.184021 GB ] [ VIRT MEM : 35.072380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5007.310096 s ] [ CPU TIME: 15462.566839 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 27.635426 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.115207 s ] [ CPU TIME: 15624.341765 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.635426 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.185557 s ] [ CPU TIME: 15624.342236 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.201394 s ] [ CPU TIME: 15624.342706 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.222512 s ] [ CPU TIME: 15624.343149 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.246219 s ] [ CPU TIME: 15624.343515 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.263981 s ] [ CPU TIME: 15624.343926 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.282320 s ] [ CPU TIME: 15624.344254 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.297179 s ] [ CPU TIME: 15624.344578 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 27.652000 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.325605 s ] [ CPU TIME: 15627.911170 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 27.652000 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.341307 s ] [ CPU TIME: 15629.908898 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 27.652000 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.350918 s ] [ CPU TIME: 15631.129991 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 30.152058 GB ] [ VIRT MEM : 39.967823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5025.119371 s ] [ CPU TIME: 15651.175036 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5026.080447 s ] [ CPU TIME: 15774.069724 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5026.135329 s ] [ CPU TIME: 15781.043069 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5026.158835 s ] [ CPU TIME: 15784.029440 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5026.159096 s ] [ CPU TIME: 15784.063559 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 134.6019474752247
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.5296017499 0.002553 0.106E-02
1 -263.5369029136 0.002145 0.330E-04
2 -263.5370282737 0.002153 0.519E-05
3 -263.5370478525 0.002162 0.134E-05
4 -263.5370543624 0.002162 0.384E-06
5 -263.5370560519 0.002160 0.109E-06
6 -263.5370565059 0.002160 0.319E-07
7 -263.5370566427 0.002160 0.922E-08
8 -263.5370566807 0.002161 0.256E-08
9 -263.5370566906 0.002161 0.646E-09
10 -263.5370566932 0.002161 0.166E-09
11 -263.5370566938 0.002161 0.458E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 122.131279 GB ] [ VIRT MEM : 145.771313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50313.207778 s ] [ CPU TIME: 83374.007858 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.256336 GB ] [ VIRT MEM : 42.643852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50321.309230 s ] [ CPU TIME: 83382.099752 s ] <<<<< ..
* Energy of state 1 -263.5370566938479
* S^2 of state 1 0.2160736412812149E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 27.125957 GB ] [ VIRT MEM : 39.518562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50809.845918 s ] [ CPU TIME: 87360.717824 s ] <<<<< ..
* Number of generators 83885761
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 30.541821 GB ] [ VIRT MEM : 42.908707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50812.863418 s ] [ CPU TIME: 87363.701924 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 31.170177 GB ] [ VIRT MEM : 43.534199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50814.028901 s ] [ CPU TIME: 87487.850430 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 31.170177 GB ] [ VIRT MEM : 43.534199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50814.042709 s ] [ CPU TIME: 87487.850953 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.150341 GB ] [ VIRT MEM : 43.482090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50865.497341 s ] [ CPU TIME: 88095.465867 s ] <<<<< ..
* Number of selectors 83885761
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.416714 GB ] [ VIRT MEM : 54.733582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50871.535570 s ] [ CPU TIME: 88147.713577 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.5370566938479
.. >>>>> [ RES MEM : 50.233139 GB ] [ VIRT MEM : 62.550816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50942.944952 s ] [ CPU TIME: 94795.071958 s ] <<<<< ..
* Number of generators 83885761
* Number of comb teeth 100
.. >>>>> [ RES MEM : 50.233139 GB ] [ VIRT MEM : 62.550816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50944.694846 s ] [ CPU TIME: 94796.821771 s ] <<<<< ..
* Number of selectors 83885761
* pt2_n_tasks_max 870
* Number of tasks 84578291
* Number of fragmented tasks 13620
* Number of threads for PT2 128
* Memory (Gb) 67.16106432851404
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 86.744499 GB ] [ VIRT MEM : 119.737011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51170.677415 s ] [ CPU TIME: 99836.821174 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 105.863861 GB ] [ VIRT MEM : 145.116718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51181.607120 s ] [ CPU TIME: 101061.447917 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 105.982098 GB ] [ VIRT MEM : 145.116718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51181.643397 s ] [ CPU TIME: 101066.092253 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 105.987385 GB ] [ VIRT MEM : 145.116718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51181.645324 s ] [ CPU TIME: 101066.342898 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 106.069942 GB ] [ VIRT MEM : 145.125023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51181.675745 s ] [ CPU TIME: 101070.230843 s ] <<<<< ..
3 -263.564698 0.194E-02 0.219937 0.165E-01 0.003669 0.230E-03 8215.9675
4 -263.565421 0.152E-02 0.226266 0.130E-01 0.003750 0.178E-03 9770.2303
5 -263.566161 0.140E-02 0.232678 0.120E-01 0.003842 0.167E-03 11216.2062
6 -263.567131 0.152E-02 0.243513 0.150E-01 0.003924 0.160E-03 12672.7015
7 -263.565971 0.176E-02 0.234056 0.159E-01 0.003774 0.206E-03 13641.1518
8 -263.565836 0.152E-02 0.232411 0.138E-01 0.003760 0.178E-03 15016.1089
9 -263.566632 0.157E-02 0.238227 0.135E-01 0.003872 0.194E-03 16139.8890
10 -263.566752 0.140E-02 0.239924 0.122E-01 0.003878 0.173E-03 16301.2970
11 -263.566646 0.127E-02 0.238763 0.111E-01 0.003872 0.156E-03 16466.4201
12 -263.566491 0.117E-02 0.237476 0.102E-01 0.003852 0.144E-03 17213.0056
13 -263.566438 0.107E-02 0.236361 0.940E-02 0.003854 0.132E-03 17394.9916
14 -263.566151 0.103E-02 0.233546 0.915E-02 0.003824 0.126E-03 18144.8796
15 -263.565650 0.109E-02 0.229138 0.962E-02 0.003762 0.133E-03 18689.5965
17 -263.565269 0.992E-03 0.226109 0.876E-02 0.003711 0.122E-03 18935.3046
18 -263.564800 0.105E-02 0.222162 0.917E-02 0.003654 0.129E-03 19217.0279
19 -263.564835 0.992E-03 0.222911 0.870E-02 0.003650 0.122E-03 20017.2893
20 -263.564708 0.949E-03 0.222078 0.829E-02 0.003631 0.117E-03 20775.8141
21 -263.564719 0.903E-03 0.222320 0.789E-02 0.003629 0.111E-03 20863.2468
22 -263.564855 0.871E-03 0.223528 0.762E-02 0.003645 0.107E-03 21107.0390
23 -263.565016 0.848E-03 0.225073 0.744E-02 0.003662 0.104E-03 21278.2227
24 -263.565204 0.833E-03 0.227102 0.741E-02 0.003679 0.101E-03 21781.8722
25 -263.564811 0.893E-03 0.223654 0.792E-02 0.003632 0.108E-03 21941.8067
26 -263.564646 0.873E-03 0.221875 0.782E-02 0.003617 0.105E-03 22097.1372
27 -263.564355 0.890E-03 0.219407 0.792E-02 0.003582 0.107E-03 22726.4620
28 -263.564215 0.869E-03 0.218096 0.774E-02 0.003565 0.104E-03 23319.6053
29 -263.563991 0.868E-03 0.216109 0.773E-02 0.003538 0.104E-03 23793.6160
30 -263.563787 0.863E-03 0.214471 0.765E-02 0.003511 0.104E-03 24273.1237
31 -263.563872 0.839E-03 0.215335 0.745E-02 0.003520 0.101E-03 24428.7364
32 -263.563673 0.836E-03 0.213878 0.735E-02 0.003491 0.102E-03 24748.4032
33 -263.563735 0.813E-03 0.214895 0.720E-02 0.003494 0.987E-04 24954.6396
34 -263.563750 0.789E-03 0.214952 0.699E-02 0.003496 0.957E-04 25513.1200
35 -263.563836 0.770E-03 0.215723 0.683E-02 0.003505 0.934E-04 25692.6297
36 -263.563919 0.753E-03 0.216322 0.666E-02 0.003517 0.915E-04 25930.9229
37 -263.564097 0.754E-03 0.217878 0.666E-02 0.003538 0.915E-04 26034.3179
38 -263.564053 0.735E-03 0.217688 0.649E-02 0.003530 0.894E-04 26210.7511
39 -263.564217 0.735E-03 0.219331 0.653E-02 0.003546 0.885E-04 26379.5540
40 -263.564332 0.725E-03 0.220517 0.647E-02 0.003558 0.871E-04 26569.1703
41 -263.564318 0.707E-03 0.220411 0.631E-02 0.003557 0.849E-04 26890.3801
42 -263.564344 0.691E-03 0.220626 0.617E-02 0.003560 0.829E-04 27191.5572
43 -263.564364 0.675E-03 0.221165 0.605E-02 0.003558 0.810E-04 27550.5576
44 -263.564322 0.661E-03 0.220837 0.591E-02 0.003552 0.794E-04 27697.7998
45 -263.564449 0.658E-03 0.221942 0.588E-02 0.003568 0.793E-04 27929.5197
46 -263.564534 0.649E-03 0.222989 0.585E-02 0.003575 0.778E-04 28043.6576
47 -263.564627 0.642E-03 0.223593 0.575E-02 0.003588 0.774E-04 28309.4654
48 -263.564642 0.629E-03 0.223917 0.564E-02 0.003587 0.758E-04 28538.8761
49 -263.564565 0.621E-03 0.223153 0.558E-02 0.003579 0.747E-04 28657.6078
50 -263.564662 0.616E-03 0.224236 0.557E-02 0.003588 0.737E-04 28892.7059
51 -263.564707 0.605E-03 0.224600 0.547E-02 0.003593 0.724E-04 29027.4639
52 -263.564692 0.594E-03 0.224639 0.537E-02 0.003590 0.711E-04 29107.2222
53 -263.564690 0.582E-03 0.224507 0.527E-02 0.003591 0.698E-04 29197.1464
54 -263.564718 0.572E-03 0.224630 0.517E-02 0.003596 0.686E-04 29394.3549
55 -263.564750 0.562E-03 0.224880 0.508E-02 0.003599 0.674E-04 29451.2736
56 -263.564739 0.552E-03 0.224868 0.499E-02 0.003597 0.663E-04 29538.5238
58 -263.564590 0.545E-03 0.223525 0.492E-02 0.003580 0.652E-04 29758.6259
59 -263.564664 0.541E-03 0.224217 0.489E-02 0.003589 0.647E-04 29761.9144
60 -263.564565 0.541E-03 0.223278 0.490E-02 0.003578 0.646E-04 29797.6205
61 -263.564557 0.532E-03 0.223272 0.482E-02 0.003576 0.635E-04 29925.2239
62 -263.564587 0.524E-03 0.223673 0.476E-02 0.003578 0.625E-04 30028.5759
63 -263.564475 0.528E-03 0.222548 0.482E-02 0.003567 0.625E-04 30223.8113
65 -263.564607 0.522E-03 0.223631 0.474E-02 0.003584 0.619E-04 30268.9369
67 -263.564726 0.513E-03 0.224579 0.465E-02 0.003598 0.609E-04 30372.2062
68 -263.564733 0.505E-03 0.224739 0.458E-02 0.003598 0.600E-04 30493.2470
69 -263.564830 0.508E-03 0.225593 0.460E-02 0.003609 0.603E-04 30675.2593
70 -263.564774 0.503E-03 0.225234 0.454E-02 0.003601 0.600E-04 30716.0030
71 -263.564845 0.501E-03 0.226258 0.459E-02 0.003606 0.593E-04 30840.5015
72 -263.564880 0.495E-03 0.226534 0.454E-02 0.003610 0.587E-04 30902.3930
73 -263.564963 0.495E-03 0.227236 0.453E-02 0.003620 0.587E-04 30958.4967
74 -263.565039 0.495E-03 0.228048 0.454E-02 0.003627 0.583E-04 31203.1635
75 -263.565006 0.489E-03 0.227776 0.449E-02 0.003623 0.577E-04 31231.8594
76 -263.564977 0.483E-03 0.227495 0.444E-02 0.003619 0.570E-04 31296.9125
77 -263.565031 0.480E-03 0.227988 0.441E-02 0.003626 0.567E-04 31481.4030
78 -263.565025 0.474E-03 0.227999 0.435E-02 0.003625 0.559E-04 31569.6093
79 -263.565014 0.468E-03 0.227886 0.430E-02 0.003623 0.553E-04 31636.0213
80 -263.565153 0.483E-03 0.229242 0.446E-02 0.003638 0.567E-04 31819.3677
81 -263.565279 0.492E-03 0.230394 0.454E-02 0.003652 0.576E-04 31915.1631
82 -263.565271 0.486E-03 0.230345 0.448E-02 0.003651 0.569E-04 32007.8528
84 -263.565326 0.479E-03 0.230921 0.440E-02 0.003657 0.562E-04 32183.0602
85 -263.565359 0.474E-03 0.231074 0.435E-02 0.003663 0.559E-04 32273.0406
86 -263.565346 0.469E-03 0.230970 0.430E-02 0.003661 0.552E-04 32409.6814
87 -263.565305 0.465E-03 0.230605 0.427E-02 0.003656 0.548E-04 32540.8650
89 -263.565363 0.456E-03 0.231407 0.421E-02 0.003659 0.536E-04 32660.6549
90 -263.565347 0.452E-03 0.231254 0.417E-02 0.003657 0.531E-04 32686.2977
91 -263.565341 0.446E-03 0.231243 0.412E-02 0.003656 0.525E-04 32880.5787
92 -263.565345 0.441E-03 0.231186 0.407E-02 0.003658 0.519E-04 32993.0308
93 -263.565392 0.439E-03 0.231579 0.405E-02 0.003664 0.517E-04 33083.3705
95 -263.565480 0.435E-03 0.232236 0.399E-02 0.003675 0.513E-04 33210.7420
96 -263.565474 0.430E-03 0.232155 0.395E-02 0.003675 0.508E-04 33268.2947
97 -263.565518 0.428E-03 0.232479 0.392E-02 0.003681 0.506E-04 33435.2456
100 -263.565541 0.417E-03 0.232556 0.382E-02 0.003685 0.493E-04 33595.8054
101 -263.565537 0.413E-03 0.232450 0.378E-02 0.003686 0.489E-04 33776.5034
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.688743166751466E-003
-------
.. >>>>> [ RES MEM : 48.949089 GB ] [ VIRT MEM : 64.363651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85088.568321 s ] [ CPU TIME: 4384781.019932 s ] <<<<< ..
* Number of generators 83885761
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.949100 GB ] [ VIRT MEM : 64.363651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85090.366881 s ] [ CPU TIME: 4384782.818287 s ] <<<<< ..
* Number of selectors 83885761
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9683082655352258
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.53705669
# PT2 -0.02848671 0.00040488
# rPT2 -0.02838202 0.00040339
#
# E+PT2 -263.56554340 0.00040488
# E+rPT2 -263.56543871 0.00040339
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 2.160736412812149E-003
E = -263.537056693848
Variance = 0.232317279867036 +/- 3.711912645747338E-003
PT norm = 6.073502421792113E-002 +/- 3.947193617906823E-004
PT2 = -2.848671050339101E-002 +/- 4.048818654079342E-004
rPT2 = -2.838201653384317E-002 +/- 4.033938491035440E-004
E+PT2 = -263.565543404351 +/- 4.048818654079342E-004
E+rPT2 = -263.565438710382 +/- 4.033938491035440E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 52.077957 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85125.074716 s ] [ CPU TIME: 4388419.503305 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 208.270293273480
Ven = -1030.62467237908
Vee = 295.400194033964
Vecp = 0.000000000000000E+000
T = 263.417128377786
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.078053 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85558.446575 s ] [ CPU TIME: 4443892.460208 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.078068 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85558.467329 s ] [ CPU TIME: 4443895.091087 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.078068 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85558.485295 s ] [ CPU TIME: 4443897.364307 s ] <<<<< ..
Wall time: 23:46:07

680
output/pyridine.nofci3.out Normal file
View File

@ -0,0 +1,680 @@
Master : irene4450
Slaves : irene4464,irene4459,irene4460,irene4451,irene4453,irene4461,irene4452,irene4468,irene4462,irene4467,irene4454,irene4469,irene4463,irene4455,irene4465,irene4456,irene4458,irene4457,irene4466
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform pyridine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 29/07/2021 16:06:16
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : pyridine
Task server running : tcp://10.131.2.129:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.015133 GB ] [ VIRT MEM : 0.202271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000281 s ] [ CPU TIME: 0.046029 s ] <<<<< ..
* mo_label Natural
* Number of determinants 83886080
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037827 s ] [ CPU TIME: 0.577983 s ] <<<<< ..
* mo_num 109
* N_int 2
* Dimension of the psi arrays 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041482 s ] [ CPU TIME: 1.045527 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042311 s ] [ CPU TIME: 1.151403 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045044 s ] [ CPU TIME: 1.498807 s ] <<<<< ..
Read mo_coef
Starting slaves
Read psi_det
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.673453 s ] [ CPU TIME: 4966.406292 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.674204 s ] [ CPU TIME: 4966.406589 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.675037 s ] [ CPU TIME: 4966.406833 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 2322159
* Number of unique beta determinants 2322213
MO map initialized: 17973010
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 18.779362 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.917082 s ] [ CPU TIME: 9075.983053 s ] <<<<< ..
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 18.779362 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.918221 s ] [ CPU TIME: 9076.131674 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 18.781048 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.923579 s ] [ CPU TIME: 9076.810451 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 18.781048 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.937304 s ] [ CPU TIME: 9078.554217 s ] <<<<< ..
AO map initialized : 22247785
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 18.781101 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.943483 s ] [ CPU TIME: 9079.326969 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 18.781101 GB ] [ VIRT MEM : 32.422989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.944358 s ] [ CPU TIME: 9079.441230 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 18.781147 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.949291 s ] [ CPU TIME: 9080.046342 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 18.781147 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.950293 s ] [ CPU TIME: 9080.173544 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 18.781624 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.954913 s ] [ CPU TIME: 9080.704773 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 18.782539 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.960042 s ] [ CPU TIME: 9081.324661 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 18.782539 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.961517 s ] [ CPU TIME: 9081.513189 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 18.782623 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.965675 s ] [ CPU TIME: 9082.034310 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 18.789833 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 528.036635 s ] [ CPU TIME: 9087.494402 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 18.790012 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 528.039824 s ] [ CPU TIME: 9087.904185 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 528.044189 s ] [ CPU TIME: 9088.459634 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 528.048046 s ] [ CPU TIME: 9088.950293 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 528.078285 s ] [ CPU TIME: 9092.788911 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.409999
C 6.000000 0.000000 1.193268 -0.698884
C 6.000000 0.000000 -1.193268 -0.698884
C 6.000000 0.000000 1.139840 0.691474
C 6.000000 0.000000 -1.139840 0.691474
N 7.000000 0.000000 0.000000 1.390566
H 1.000000 0.000000 0.000000 -2.490528
H 1.000000 0.000000 2.147235 -1.204542
H 1.000000 0.000000 -2.147235 -1.204542
H 1.000000 0.000000 2.053520 1.271833
H 1.000000 0.000000 -2.053520 1.271833
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0797 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 137.946691513062 MB
Number of AO integrals : 11682772
cpu time : 401.733117000002 s
wall time : 3.50434303283691 s ( x 114.638639321443 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 18.937244 GB ] [ VIRT MEM : 32.778812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.443167 s ] [ CPU TIME: 9480.331471 s ] <<<<< ..
Buffers : 44.88361 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 20.058781 GB ] [ VIRT MEM : 37.055660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.518881 s ] [ CPU TIME: 9489.258185 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 20.058781 GB ] [ VIRT MEM : 37.055660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.519648 s ] [ CPU TIME: 9489.359550 s ] <<<<< ..
15.65217 % in 2.87525796890259 s 171.429767608643 MB
Molecular integrals provided:
Size of MO map 171.425113677979 MB
Number of MO integrals: 9450492
cpu time : 345.446409000000 s
wall time : 3.36093306541443 s ( x 102.782888643277 )
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.012332 s ] [ CPU TIME: 9852.464351 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.013281 s ] [ CPU TIME: 9852.570230 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.023658 s ] [ CPU TIME: 9853.691610 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.142654 s ] [ CPU TIME: 9868.479307 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.143402 s ] [ CPU TIME: 9868.576228 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.185569 s ] [ CPU TIME: 9873.974012 s ] <<<<< ..
Providing the one-electron integrals
* Target number of threads for <Psi|H|Psi> 128
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 20.139507 GB ] [ VIRT MEM : 29.826363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2263.316537 s ] [ CPU TIME: 12467.319003 s ] <<<<< ..
* Number of determinants 83886080
Read psi_det
Read psi_coef 83886080 1
* Number of unique alpha determinants 2322159
* Number of unique beta determinants 2322213
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 22.667179 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3977.887266 s ] [ CPU TIME: 22906.921906 s ] <<<<< ..
.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3977.887450 s ] [ CPU TIME: 22906.922058 s ] <<<<< ..
* Nuclear repulsion energy 206.5219775698413
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3977.915335 s ] [ CPU TIME: 22906.922748 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3977.930532 s ] [ CPU TIME: 22906.923081 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3977.947098 s ] [ CPU TIME: 22906.923662 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.355511 GB ] [ VIRT MEM : 37.020020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3981.707171 s ] [ CPU TIME: 22935.118726 s ] <<<<< ..
* Number of generators 83885986
* Target maximum memory (GB) 240
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 30.793087 GB ] [ VIRT MEM : 40.458996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3983.756019 s ] [ CPU TIME: 22937.156855 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3984.475214 s ] [ CPU TIME: 23029.137537 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3984.484413 s ] [ CPU TIME: 23030.309017 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3984.484672 s ] [ CPU TIME: 23030.343427 s ] <<<<< ..
* Number of selectors 83885986
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.667786 GB ] [ VIRT MEM : 52.335979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3989.604668 s ] [ CPU TIME: 23056.311555 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* Target number of threads for PT2 64
* PT2 Energy denominator -247.5004308829621
.. >>>>> [ RES MEM : 44.250416 GB ] [ VIRT MEM : 53.902229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4054.042291 s ] [ CPU TIME: 30797.099854 s ] <<<<< ..
* Number of generators 83885986
* Number of comb teeth 100
.. >>>>> [ RES MEM : 44.250416 GB ] [ VIRT MEM : 53.902229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4055.789087 s ] [ CPU TIME: 30798.846442 s ] <<<<< ..
* Number of selectors 83885986
* pt2_n_tasks_max 870
* Number of tasks 85780747
* Number of fragmented tasks 35682
* Number of threads for PT2 64
* Memory (Gb) 35.50037423603236
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 103
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 53.379135 GB ] [ VIRT MEM : 82.087513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4303.163083 s ] [ CPU TIME: 37262.180123 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 83.051384 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4315.384987 s ] [ CPU TIME: 37951.137029 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 83.063217 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4315.386858 s ] [ CPU TIME: 37951.247242 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 83.073792 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4315.388685 s ] [ CPU TIME: 37951.353685 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 83.086128 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4315.390660 s ] [ CPU TIME: 37951.468512 s ] <<<<< ..
3 -247.577034 0.155E-02 0.510627 0.823E-02 0.011940 0.317E-03 476.9129
4 -247.576345 0.128E-02 0.506486 0.715E-02 0.011849 0.235E-03 541.6582
5 -247.576057 0.101E-02 0.506175 0.540E-02 0.011770 0.196E-03 612.3138
6 -247.576652 0.103E-02 0.507625 0.461E-02 0.011909 0.215E-03 695.6954
7 -247.578771 0.238E-02 0.521546 0.151E-01 0.012245 0.394E-03 769.1534
8 -247.578598 0.205E-02 0.520697 0.130E-01 0.012210 0.341E-03 839.2712
9 -247.578550 0.180E-02 0.520180 0.114E-01 0.012206 0.300E-03 911.3682
10 -247.579421 0.184E-02 0.526396 0.120E-01 0.012337 0.299E-03 915.5931
11 -247.578279 0.203E-02 0.517779 0.140E-01 0.012179 0.315E-03 962.2223
12 -247.578141 0.186E-02 0.516506 0.128E-01 0.012165 0.287E-03 1010.9767
13 -247.579128 0.198E-02 0.522616 0.133E-01 0.012332 0.314E-03 1037.1523
14 -247.579354 0.184E-02 0.524181 0.124E-01 0.012365 0.292E-03 1125.4377
15 -247.579685 0.175E-02 0.526780 0.118E-01 0.012407 0.275E-03 1178.4813
16 -247.579389 0.166E-02 0.524835 0.112E-01 0.012361 0.262E-03 1191.2176
17 -247.579303 0.156E-02 0.524267 0.105E-01 0.012348 0.246E-03 1193.7289
18 -247.578741 0.158E-02 0.520434 0.107E-01 0.012264 0.247E-03 1280.1990
19 -247.578583 0.150E-02 0.519278 0.101E-01 0.012247 0.234E-03 1307.6726
20 -247.578608 0.142E-02 0.519472 0.962E-02 0.012252 0.222E-03 1364.8508
21 -247.578269 0.139E-02 0.517153 0.944E-02 0.012202 0.217E-03 1386.0846
22 -247.578198 0.133E-02 0.516603 0.902E-02 0.012192 0.207E-03 1424.5819
23 -247.578433 0.129E-02 0.517771 0.869E-02 0.012241 0.203E-03 1441.8860
24 -247.578282 0.125E-02 0.516722 0.838E-02 0.012218 0.196E-03 1488.1214
25 -247.578585 0.123E-02 0.519338 0.846E-02 0.012251 0.191E-03 1510.3090
26 -247.578637 0.118E-02 0.519579 0.813E-02 0.012260 0.184E-03 1520.2715
27 -247.578543 0.114E-02 0.518745 0.786E-02 0.012249 0.177E-03 1595.3231
28 -247.578810 0.113E-02 0.521047 0.792E-02 0.012277 0.173E-03 1645.5317
29 -247.579028 0.112E-02 0.522297 0.774E-02 0.012316 0.171E-03 1718.3897
30 -247.578913 0.108E-02 0.521270 0.755E-02 0.012303 0.166E-03 1757.1193
31 -247.578588 0.110E-02 0.518978 0.766E-02 0.012256 0.167E-03 1780.6320
32 -247.578709 0.107E-02 0.519805 0.745E-02 0.012273 0.163E-03 1855.4561
33 -247.578544 0.105E-02 0.518559 0.733E-02 0.012251 0.160E-03 1858.1974
34 -247.578481 0.102E-02 0.518227 0.712E-02 0.012239 0.155E-03 1937.2593
35 -247.578334 0.100E-02 0.517056 0.701E-02 0.012220 0.152E-03 1948.3758
36 -247.578304 0.973E-03 0.516904 0.681E-02 0.012214 0.148E-03 1981.2791
37 -247.578325 0.946E-03 0.516923 0.662E-02 0.012220 0.144E-03 1990.7975
38 -247.578557 0.950E-03 0.518476 0.663E-02 0.012255 0.144E-03 2035.4449
39 -247.578442 0.932E-03 0.517964 0.648E-02 0.012230 0.143E-03 2046.9793
40 -247.578466 0.909E-03 0.518147 0.631E-02 0.012232 0.139E-03 2069.0066
41 -247.578265 0.909E-03 0.516899 0.628E-02 0.012200 0.139E-03 2109.6111
42 -247.578495 0.916E-03 0.518209 0.627E-02 0.012241 0.142E-03 2182.8238
43 -247.578550 0.896E-03 0.518559 0.613E-02 0.012250 0.139E-03 2210.8381
44 -247.578483 0.878E-03 0.518317 0.599E-02 0.012236 0.136E-03 2225.4497
45 -247.578269 0.884E-03 0.516854 0.604E-02 0.012203 0.137E-03 2252.7646
46 -247.578248 0.865E-03 0.516383 0.592E-02 0.012207 0.134E-03 2254.9654
47 -247.578370 0.855E-03 0.517528 0.591E-02 0.012220 0.132E-03 2312.7583
48 -247.578371 0.837E-03 0.517496 0.579E-02 0.012220 0.129E-03 2323.3792
49 -247.578442 0.823E-03 0.518094 0.570E-02 0.012228 0.127E-03 2337.5507
50 -247.578563 0.815E-03 0.518627 0.561E-02 0.012253 0.127E-03 2369.9445
51 -247.578391 0.817E-03 0.517624 0.559E-02 0.012223 0.128E-03 2419.2250
52 -247.578282 0.808E-03 0.517076 0.551E-02 0.012203 0.127E-03 2425.6095
53 -247.578205 0.797E-03 0.516737 0.541E-02 0.012187 0.125E-03 2436.7805
54 -247.578220 0.782E-03 0.516898 0.531E-02 0.012188 0.123E-03 2465.3850
55 -247.578449 0.801E-03 0.518348 0.541E-02 0.012224 0.126E-03 2478.9088
56 -247.578477 0.787E-03 0.518478 0.532E-02 0.012229 0.124E-03 2492.7098
58 -247.578302 0.778E-03 0.517331 0.525E-02 0.012201 0.122E-03 2517.2644
59 -247.578191 0.772E-03 0.516663 0.520E-02 0.012183 0.122E-03 2520.9084
60 -247.578143 0.761E-03 0.516258 0.514E-02 0.012176 0.120E-03 2556.9049
61 -247.578208 0.752E-03 0.516693 0.507E-02 0.012186 0.118E-03 2560.2470
62 -247.578106 0.746E-03 0.515993 0.504E-02 0.012171 0.117E-03 2574.4128
63 -247.578053 0.736E-03 0.515651 0.497E-02 0.012161 0.116E-03 2604.7838
64 -247.578044 0.725E-03 0.515485 0.489E-02 0.012162 0.114E-03 2612.4175
65 -247.577961 0.718E-03 0.515034 0.484E-02 0.012148 0.113E-03 2621.0941
67 -247.578182 0.723E-03 0.516699 0.489E-02 0.012177 0.113E-03 2622.9963
68 -247.578234 0.714E-03 0.517149 0.484E-02 0.012183 0.111E-03 2668.8822
69 -247.578131 0.711E-03 0.516647 0.479E-02 0.012163 0.112E-03 2692.1290
70 -247.578022 0.708E-03 0.515840 0.477E-02 0.012148 0.111E-03 2694.3251
71 -247.578037 0.698E-03 0.515923 0.471E-02 0.012151 0.110E-03 2723.8574
72 -247.578144 0.697E-03 0.516791 0.472E-02 0.012164 0.109E-03 2734.5446
73 -247.578078 0.690E-03 0.516339 0.468E-02 0.012154 0.108E-03 2752.1800
74 -247.578114 0.682E-03 0.516374 0.462E-02 0.012164 0.107E-03 2798.8603
76 -247.578259 0.684E-03 0.516930 0.459E-02 0.012197 0.109E-03 2801.8687
77 -247.578219 0.676E-03 0.516659 0.454E-02 0.012191 0.107E-03 2864.9750
78 -247.578382 0.687E-03 0.517700 0.460E-02 0.012217 0.109E-03 2867.8708
79 -247.578413 0.679E-03 0.517886 0.454E-02 0.012221 0.108E-03 2872.2899
80 -247.578516 0.679E-03 0.518526 0.453E-02 0.012238 0.108E-03 2915.9546
81 -247.578551 0.671E-03 0.518613 0.447E-02 0.012247 0.107E-03 2933.4664
82 -247.578604 0.665E-03 0.519016 0.444E-02 0.012253 0.106E-03 2940.4090
84 -247.578524 0.654E-03 0.518442 0.437E-02 0.012242 0.104E-03 2982.7220
86 -247.578541 0.640E-03 0.518587 0.428E-02 0.012243 0.102E-03 3000.9520
87 -247.578483 0.635E-03 0.518207 0.425E-02 0.012234 0.101E-03 3032.6620
89 -247.578249 0.643E-03 0.516663 0.430E-02 0.012198 0.102E-03 3038.4033
90 -247.578192 0.639E-03 0.516292 0.427E-02 0.012189 0.101E-03 3073.6880
91 -247.578098 0.639E-03 0.515708 0.426E-02 0.012173 0.101E-03 3084.2792
92 -247.578035 0.635E-03 0.515235 0.424E-02 0.012164 0.101E-03 3106.2224
94 -247.577968 0.623E-03 0.514864 0.415E-02 0.012153 0.990E-04 3124.6141
95 -247.577916 0.619E-03 0.514613 0.412E-02 0.012143 0.985E-04 3141.5210
96 -247.578052 0.627E-03 0.515604 0.419E-02 0.012162 0.993E-04 3148.1700
97 -247.577973 0.626E-03 0.515038 0.419E-02 0.012150 0.990E-04 3169.7314
98 -247.578073 0.627E-03 0.515635 0.419E-02 0.012168 0.996E-04 3176.0792
100 -247.578177 0.629E-03 0.516209 0.416E-02 0.012187 0.101E-03 3193.1702
101 -247.578197 0.623E-03 0.516389 0.412E-02 0.012189 0.998E-04 3199.4755
102 -247.578039 0.635E-03 0.515360 0.419E-02 0.012164 0.102E-03 3203.1309
103 -247.577933 0.638E-03 0.514603 0.421E-02 0.012150 0.102E-03 3248.3924
104 -247.577942 0.632E-03 0.514685 0.417E-02 0.012151 0.101E-03 3263.1818
105 -247.577895 0.628E-03 0.514396 0.414E-02 0.012143 0.100E-03 3283.9074
107 -247.578025 0.623E-03 0.515185 0.410E-02 0.012164 0.996E-04 3293.0686
108 -247.577920 0.626E-03 0.514546 0.412E-02 0.012147 0.100E-03 3301.2640
109 -247.577927 0.620E-03 0.514561 0.408E-02 0.012148 0.994E-04 3305.5402
110 -247.577857 0.618E-03 0.514135 0.406E-02 0.012137 0.991E-04 3326.4584
111 -247.577870 0.613E-03 0.514236 0.403E-02 0.012139 0.982E-04 3332.9822
112 -247.577997 0.622E-03 0.515046 0.408E-02 0.012159 0.997E-04 3342.2083
113 -247.577897 0.624E-03 0.514424 0.409E-02 0.012142 0.100E-03 3368.8134
114 -247.577900 0.619E-03 0.514479 0.406E-02 0.012142 0.992E-04 3414.5848
117 -247.577841 0.607E-03 0.514011 0.399E-02 0.012135 0.971E-04 3424.3125
120 -247.577828 0.601E-03 0.513978 0.394E-02 0.012131 0.962E-04 3451.4397
121 -247.577792 0.597E-03 0.513778 0.391E-02 0.012125 0.956E-04 3470.8364
123 -247.577738 0.589E-03 0.513464 0.386E-02 0.012115 0.945E-04 3510.3932
124 -247.577764 0.585E-03 0.513670 0.384E-02 0.012119 0.938E-04 3527.0624
125 -247.577703 0.584E-03 0.513352 0.382E-02 0.012108 0.937E-04 3551.2139
126 -247.577638 0.584E-03 0.512940 0.382E-02 0.012097 0.937E-04 3594.1246
128 -247.577583 0.578E-03 0.512636 0.378E-02 0.012088 0.928E-04 3620.8097
129 -247.577620 0.575E-03 0.513002 0.377E-02 0.012091 0.921E-04 3640.0012
133 -247.577677 0.567E-03 0.513301 0.372E-02 0.012101 0.911E-04 3646.1156
134 -247.577655 0.564E-03 0.513212 0.369E-02 0.012096 0.905E-04 3657.3532
135 -247.577694 0.561E-03 0.513444 0.367E-02 0.012103 0.901E-04 3659.7287
136 -247.577737 0.558E-03 0.513720 0.365E-02 0.012110 0.896E-04 3684.1861
137 -247.577679 0.557E-03 0.513353 0.364E-02 0.012101 0.894E-04 3710.5967
138 -247.577701 0.553E-03 0.513581 0.362E-02 0.012102 0.888E-04 3722.0850
139 -247.577709 0.549E-03 0.513595 0.360E-02 0.012105 0.882E-04 3739.5648
141 -247.577709 0.542E-03 0.513646 0.355E-02 0.012104 0.869E-04 3766.6229
143 -247.577678 0.542E-03 0.513433 0.355E-02 0.012099 0.870E-04 3774.7481
144 -247.577665 0.538E-03 0.513425 0.352E-02 0.012095 0.865E-04 3796.2690
146 -247.577766 0.535E-03 0.514106 0.350E-02 0.012110 0.857E-04 3812.9304
147 -247.577779 0.531E-03 0.514279 0.348E-02 0.012110 0.852E-04 3836.3173
148 -247.577767 0.528E-03 0.514177 0.346E-02 0.012108 0.846E-04 3850.1246
149 -247.577820 0.527E-03 0.514500 0.345E-02 0.012117 0.845E-04 3853.2137
151 -247.577754 0.522E-03 0.514022 0.342E-02 0.012107 0.837E-04 3863.6860
152 -247.577712 0.520E-03 0.513731 0.341E-02 0.012101 0.833E-04 3887.9552
153 -247.577700 0.517E-03 0.513627 0.339E-02 0.012100 0.828E-04 3913.3083
155 -247.577814 0.518E-03 0.514398 0.340E-02 0.012117 0.829E-04 3931.4321
156 -247.577822 0.514E-03 0.514454 0.338E-02 0.012118 0.823E-04 3943.3286
157 -247.577792 0.510E-03 0.514275 0.335E-02 0.012114 0.817E-04 3946.1483
158 -247.577759 0.508E-03 0.514085 0.334E-02 0.012107 0.814E-04 3973.9950
160 -247.577810 0.503E-03 0.514527 0.331E-02 0.012113 0.805E-04 3996.0597
161 -247.577810 0.500E-03 0.514562 0.329E-02 0.012112 0.800E-04 3998.5110
163 -247.577723 0.498E-03 0.514025 0.327E-02 0.012098 0.797E-04 4018.4263
165 -247.577820 0.498E-03 0.514758 0.328E-02 0.012111 0.794E-04 4041.1202
167 -247.577792 0.492E-03 0.514616 0.324E-02 0.012106 0.785E-04 4057.9188
168 -247.577846 0.492E-03 0.514933 0.324E-02 0.012115 0.786E-04 4065.1469
170 -247.577820 0.487E-03 0.514833 0.321E-02 0.012109 0.779E-04 4080.6678
171 -247.577811 0.485E-03 0.514773 0.319E-02 0.012108 0.775E-04 4101.0626
172 -247.577822 0.482E-03 0.514844 0.317E-02 0.012109 0.771E-04 4115.2827
173 -247.577857 0.481E-03 0.515105 0.316E-02 0.012114 0.768E-04 4120.2758
174 -247.577825 0.479E-03 0.514916 0.315E-02 0.012109 0.766E-04 4140.5819
175 -247.577769 0.480E-03 0.514540 0.316E-02 0.012100 0.766E-04 4157.8306
176 -247.577799 0.478E-03 0.514693 0.314E-02 0.012106 0.764E-04 4166.3414
177 -247.577730 0.480E-03 0.514246 0.316E-02 0.012095 0.768E-04 4185.1832
181 -247.577697 0.485E-03 0.514044 0.317E-02 0.012090 0.782E-04 4209.1721
182 -247.577642 0.486E-03 0.513673 0.317E-02 0.012081 0.783E-04 4218.4364
184 -247.577712 0.483E-03 0.514064 0.315E-02 0.012094 0.779E-04 4230.2691
186 -247.577719 0.478E-03 0.514133 0.312E-02 0.012095 0.771E-04 4233.6346
187 -247.577753 0.476E-03 0.514324 0.311E-02 0.012101 0.769E-04 4239.0684
188 -247.577769 0.474E-03 0.514451 0.309E-02 0.012103 0.765E-04 4262.4812
190 -247.577707 0.471E-03 0.514018 0.308E-02 0.012093 0.760E-04 4281.9275
192 -247.577677 0.467E-03 0.513836 0.305E-02 0.012089 0.753E-04 4287.4207
193 -247.577618 0.468E-03 0.513490 0.305E-02 0.012078 0.756E-04 4303.0049
194 -247.577576 0.468E-03 0.513218 0.305E-02 0.012071 0.755E-04 4318.5091
195 -247.577559 0.466E-03 0.513119 0.304E-02 0.012068 0.752E-04 4328.6774
198 -247.577575 0.461E-03 0.513299 0.301E-02 0.012069 0.745E-04 4354.3946
199 -247.577600 0.460E-03 0.513446 0.300E-02 0.012073 0.742E-04 4366.7010
200 -247.577605 0.457E-03 0.513544 0.298E-02 0.012072 0.739E-04 4375.6323
204 -247.577645 0.452E-03 0.513809 0.295E-02 0.012078 0.731E-04 4378.9401
206 -247.577675 0.449E-03 0.514016 0.293E-02 0.012082 0.725E-04 4390.5614
207 -247.577686 0.447E-03 0.514080 0.291E-02 0.012084 0.721E-04 4414.5416
212 -247.577613 0.442E-03 0.513697 0.289E-02 0.012071 0.714E-04 4427.5065
215 -247.577616 0.436E-03 0.513712 0.285E-02 0.012071 0.704E-04 4437.6084
216 -247.577658 0.436E-03 0.513947 0.285E-02 0.012078 0.705E-04 4455.5646
218 -247.577794 0.447E-03 0.514857 0.293E-02 0.012100 0.721E-04 4465.9901
219 -247.577810 0.446E-03 0.514908 0.291E-02 0.012103 0.719E-04 4479.1431
221 -247.577750 0.444E-03 0.514547 0.290E-02 0.012093 0.716E-04 4489.3028
223 -247.577718 0.442E-03 0.514341 0.288E-02 0.012088 0.713E-04 4492.4342
224 -247.577700 0.440E-03 0.514180 0.288E-02 0.012086 0.710E-04 4496.4337
226 -247.577661 0.437E-03 0.513937 0.285E-02 0.012080 0.704E-04 4513.0297
228 -247.577706 0.440E-03 0.514183 0.287E-02 0.012088 0.711E-04 4526.8591
229 -247.577702 0.439E-03 0.514137 0.286E-02 0.012088 0.707E-04 4535.8666
230 -247.577733 0.438E-03 0.514384 0.286E-02 0.012092 0.705E-04 4540.0970
231 -247.577702 0.437E-03 0.514229 0.285E-02 0.012086 0.705E-04 4553.8907
232 -247.577652 0.438E-03 0.513885 0.286E-02 0.012079 0.706E-04 4577.6028
234 -247.577705 0.436E-03 0.514194 0.284E-02 0.012087 0.704E-04 4581.6468
237 -247.577761 0.433E-03 0.514523 0.282E-02 0.012097 0.700E-04 4597.9218
240 -247.577754 0.428E-03 0.514499 0.278E-02 0.012096 0.694E-04 4612.8723
243 -247.577743 0.424E-03 0.514545 0.276E-02 0.012092 0.686E-04 4623.4974
244 -247.577784 0.424E-03 0.514785 0.275E-02 0.012099 0.687E-04 4626.6160
245 -247.577748 0.424E-03 0.514574 0.275E-02 0.012092 0.687E-04 4634.3964
248 -247.577686 0.421E-03 0.514217 0.273E-02 0.012082 0.683E-04 4640.3131
250 -247.577699 0.418E-03 0.514343 0.271E-02 0.012082 0.679E-04 4645.6962
251 -247.577678 0.417E-03 0.514201 0.271E-02 0.012079 0.677E-04 4685.0894
253 -247.577697 0.415E-03 0.514367 0.270E-02 0.012081 0.674E-04 4686.9151
255 -247.577642 0.413E-03 0.513988 0.268E-02 0.012073 0.671E-04 4689.3792
257 -247.577611 0.411E-03 0.513800 0.266E-02 0.012068 0.667E-04 4692.0537
258 -247.577592 0.410E-03 0.513659 0.265E-02 0.012065 0.665E-04 4706.6966
259 -247.577574 0.408E-03 0.513533 0.265E-02 0.012063 0.663E-04 4732.4016
263 -247.577596 0.402E-03 0.513623 0.261E-02 0.012067 0.653E-04 4749.9424
266 -247.577611 0.400E-03 0.513695 0.259E-02 0.012069 0.650E-04 4768.6254
268 -247.577546 0.400E-03 0.513258 0.259E-02 0.012059 0.650E-04 4771.1862
269 -247.577535 0.399E-03 0.513180 0.258E-02 0.012057 0.647E-04 4794.9202
272 -247.577571 0.396E-03 0.513402 0.256E-02 0.012063 0.644E-04 4813.3913
277 -247.577480 0.392E-03 0.512793 0.254E-02 0.012049 0.637E-04 4820.9792
278 -247.577485 0.391E-03 0.512823 0.253E-02 0.012050 0.635E-04 4847.4592
283 -247.577460 0.394E-03 0.512700 0.255E-02 0.012045 0.639E-04 4855.6448
284 -247.577438 0.392E-03 0.512500 0.254E-02 0.012043 0.638E-04 4870.9613
288 -247.577456 0.390E-03 0.512645 0.253E-02 0.012045 0.634E-04 4905.9591
294 -247.577477 0.385E-03 0.512812 0.249E-02 0.012048 0.626E-04 4914.4885
296 -247.577492 0.385E-03 0.512967 0.249E-02 0.012049 0.625E-04 4920.9350
297 -247.577475 0.384E-03 0.512855 0.248E-02 0.012047 0.623E-04 5090.7094
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.205574191826722E-002
-------
.. >>>>> [ RES MEM : 49.969360 GB ] [ VIRT MEM : 59.861958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9464.771603 s ] [ CPU TIME: 316489.485009 s ] <<<<< ..
* Number of generators 83885986
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 49.969368 GB ] [ VIRT MEM : 59.861958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9466.495134 s ] [ CPU TIME: 316491.208360 s ] <<<<< ..
* Number of selectors 83885986
* pt2_n_tasks_max 870
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9511.874503 s ] [ CPU TIME: 321376.781457 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9511.887880 s ] [ CPU TIME: 321378.484430 s ] <<<<< ..
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.50043088
# PT2 -0.07709572 0.00038158
# rPT2 -0.07617735 0.00037704
#
# E+PT2 -247.57752661 0.00038158
# E+rPT2 -247.57660823 0.00037704
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 6.961267921170239E-003
E = -247.500430882962
Variance = 0.513157527642437 +/- 2.467177302915850E-003
PT norm = 0.109798642606670 +/- 2.822481415196119E-004
PT2 = -7.709572450689872E-002 +/- 3.815830631137156E-004
rPT2 = -7.617735003486094E-002 +/- 3.770375951728279E-004
E+PT2 = -247.577526607469 +/- 3.815830631137156E-004
E+rPT2 = -247.576608232997 +/- 3.770375951728279E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9511.899536 s ] [ CPU TIME: 321379.964136 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 206.521977569841
Ven = -988.949552976146
Vee = 287.613615055780
Vecp = 0.000000000000000E+000
T = 247.313529467563
Wall time: 2:42:53

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@ -0,0 +1,649 @@
Master : irene4162
Slaves : irene5564,irene6288,irene5441,irene4762,irene4279,irene5571,irene5442,irene6290,irene5443
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform pyridine_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:23:51
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : pyridine_opt
Task server running : tcp://10.131.0.201:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000434 s ] [ CPU TIME: 0.040676 s ] <<<<< ..
* mo_num 109
MO map initialized: 17973010
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079845 s ] [ CPU TIME: 0.250780 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019073 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094499 s ] [ CPU TIME: 2.112037 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019073 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.110102 s ] [ CPU TIME: 4.093532 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019073 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.123745 s ] [ CPU TIME: 5.826885 s ] <<<<< ..
AO map initialized : 22247785
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135145 s ] [ CPU TIME: 7.269884 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.136088 s ] [ CPU TIME: 7.389805 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142314 s ] [ CPU TIME: 8.156201 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.143130 s ] [ CPU TIME: 8.260201 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.166826 s ] [ CPU TIME: 11.207379 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.184643 s ] [ CPU TIME: 13.418207 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.186304 s ] [ CPU TIME: 13.629921 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.195128 s ] [ CPU TIME: 14.741745 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022194 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.267196 s ] [ CPU TIME: 20.029261 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022415 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270034 s ] [ CPU TIME: 20.395053 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022476 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.286577 s ] [ CPU TIME: 22.497122 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022480 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.290674 s ] [ CPU TIME: 23.018220 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022503 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.298322 s ] [ CPU TIME: 23.990113 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.409999
C 6.000000 0.000000 1.193268 -0.698884
C 6.000000 0.000000 -1.193268 -0.698884
C 6.000000 0.000000 1.139840 0.691474
C 6.000000 0.000000 -1.139840 0.691474
N 7.000000 0.000000 0.000000 1.390566
H 1.000000 0.000000 0.000000 -2.490528
H 1.000000 0.000000 2.147235 -1.204542
H 1.000000 0.000000 -2.147235 -1.204542
H 1.000000 0.000000 2.053520 1.271833
H 1.000000 0.000000 -2.053520 1.271833
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0797 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 137.946691513062 MB
Number of AO integrals : 11682772
cpu time : 393.589189000000 s
wall time : 3.53669691085815 s ( x 111.287226166208 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.181347 GB ] [ VIRT MEM : 9.018051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.662124 s ] [ CPU TIME: 399.461984 s ] <<<<< ..
Read mo_coef
Buffers : 44.88361 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.301403 GB ] [ VIRT MEM : 13.273418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.761840 s ] [ CPU TIME: 409.877337 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.301403 GB ] [ VIRT MEM : 13.273418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.762574 s ] [ CPU TIME: 409.975316 s ] <<<<< ..
54.78261 % in 4.08516788482666 s 342.814769744873 MB
Molecular integrals provided:
Size of MO map 342.814559936523 MB
Number of MO integrals: 17970697
cpu time : 503.381193000000 s
wall time : 5.11565208435059 s ( x 98.4002009323319 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.263950 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.778891 s ] [ CPU TIME: 903.137103 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.263950 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.780578 s ] [ CPU TIME: 903.351910 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.263950 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.824351 s ] [ CPU TIME: 908.909214 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.264004 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.827297 s ] [ CPU TIME: 909.284484 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 6.269852 GB ] [ VIRT MEM : 15.116245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 340.554937 s ] [ CPU TIME: 3881.108035 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.520546 GB ] [ VIRT MEM : 16.367229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.362419 s ] [ CPU TIME: 4780.144307 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.520546 GB ] [ VIRT MEM : 16.367229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.362996 s ] [ CPU TIME: 4780.144630 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.520546 GB ] [ VIRT MEM : 16.367229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.365519 s ] [ CPU TIME: 4780.144892 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3331104
* Number of unique beta determinants 3331736
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 21.283405 GB ] [ VIRT MEM : 35.887436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.262979 s ] [ CPU TIME: 9025.938775 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 21.283405 GB ] [ VIRT MEM : 35.887436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.264006 s ] [ CPU TIME: 9026.054736 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 21.283405 GB ] [ VIRT MEM : 35.887436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.265732 s ] [ CPU TIME: 9026.241214 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 21.294430 GB ] [ VIRT MEM : 35.942921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.496591 s ] [ CPU TIME: 9055.612099 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 21.294430 GB ] [ VIRT MEM : 35.942921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.497546 s ] [ CPU TIME: 9055.735183 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 21.297409 GB ] [ VIRT MEM : 35.942921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.669475 s ] [ CPU TIME: 9077.697404 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 20.729370 GB ] [ VIRT MEM : 30.452118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5588.134872 s ] [ CPU TIME: 15156.414671 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.729370 GB ] [ VIRT MEM : 30.452118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5588.135048 s ] [ CPU TIME: 15156.414816 s ] <<<<< ..
* Nuclear repulsion energy 206.5219775698413
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 20.729370 GB ] [ VIRT MEM : 30.452118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5588.143786 s ] [ CPU TIME: 15156.415320 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 25.417591 GB ] [ VIRT MEM : 35.142078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5592.502661 s ] [ CPU TIME: 15185.785915 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.420673 GB ] [ VIRT MEM : 35.142212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5592.586458 s ] [ CPU TIME: 15191.052696 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.365196 s ] [ CPU TIME: 15358.590898 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.387296 s ] [ CPU TIME: 15358.591328 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.408635 s ] [ CPU TIME: 15358.591749 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.419281 s ] [ CPU TIME: 15358.592076 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.433791 s ] [ CPU TIME: 15358.592399 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.448610 s ] [ CPU TIME: 15358.592735 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.462606 s ] [ CPU TIME: 15358.593063 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.471079 s ] [ CPU TIME: 15358.593396 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 27.885845 GB ] [ VIRT MEM : 37.539921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.491876 s ] [ CPU TIME: 15361.112518 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 27.885845 GB ] [ VIRT MEM : 37.539921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.500784 s ] [ CPU TIME: 15362.247035 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 27.885845 GB ] [ VIRT MEM : 37.539921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.510296 s ] [ CPU TIME: 15363.455338 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 30.385895 GB ] [ VIRT MEM : 40.040413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5610.273831 s ] [ CPU TIME: 15385.185830 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5611.172421 s ] [ CPU TIME: 15500.096986 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5611.182108 s ] [ CPU TIME: 15501.330698 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5611.202453 s ] [ CPU TIME: 15503.914003 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5611.202682 s ] [ CPU TIME: 15503.947053 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 134.9882060326636
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.5477116628 0.002647 0.110E-02
1 -247.5550544399 0.002229 0.342E-04
2 -247.5551791136 0.002237 0.512E-05
3 -247.5551973812 0.002246 0.121E-05
4 -247.5552031683 0.002246 0.343E-06
5 -247.5552046611 0.002244 0.961E-07
6 -247.5552050601 0.002243 0.293E-07
7 -247.5552051863 0.002244 0.922E-08
8 -247.5552052237 0.002244 0.268E-08
9 -247.5552052344 0.002244 0.760E-09
10 -247.5552052375 0.002244 0.211E-09
11 -247.5552052383 0.002244 0.617E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 122.364685 GB ] [ VIRT MEM : 145.846344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52123.862581 s ] [ CPU TIME: 91067.520380 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.489788 GB ] [ VIRT MEM : 42.718884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52131.869237 s ] [ CPU TIME: 91075.487213 s ] <<<<< ..
* Energy of state 1 -247.5552052383252
* S^2 of state 1 0.2243634955337092E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 27.357765 GB ] [ VIRT MEM : 39.593594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52709.255987 s ] [ CPU TIME: 94724.599689 s ] <<<<< ..
* Number of generators 83885787
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 30.773296 GB ] [ VIRT MEM : 42.982761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52712.255650 s ] [ CPU TIME: 94731.024799 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 31.403519 GB ] [ VIRT MEM : 43.608253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52713.162661 s ] [ CPU TIME: 94846.954400 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 31.403519 GB ] [ VIRT MEM : 43.608253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52713.174614 s ] [ CPU TIME: 94848.361674 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.380554 GB ] [ VIRT MEM : 43.551922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52764.833862 s ] [ CPU TIME: 95475.540579 s ] <<<<< ..
* Number of selectors 83885787
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.646931 GB ] [ VIRT MEM : 54.803413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52770.752220 s ] [ CPU TIME: 95510.191487 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.5552052383252
.. >>>>> [ RES MEM : 50.463352 GB ] [ VIRT MEM : 62.620647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52827.862489 s ] [ CPU TIME: 100287.004387 s ] <<<<< ..
* Number of generators 83885787
* Number of comb teeth 100
.. >>>>> [ RES MEM : 50.463352 GB ] [ VIRT MEM : 62.620647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52829.677893 s ] [ CPU TIME: 100288.819375 s ] <<<<< ..
* Number of selectors 83885787
* pt2_n_tasks_max 870
* Number of tasks 84592578
* Number of fragmented tasks 13859
* Number of threads for PT2 128
* Memory (Gb) 74.35383427698164
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 103
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 90.087746 GB ] [ VIRT MEM : 123.431843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53044.050005 s ] [ CPU TIME: 104585.033791 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 110.293869 GB ] [ VIRT MEM : 148.593090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53055.090005 s ] [ CPU TIME: 105796.701250 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 109.650429 GB ] [ VIRT MEM : 148.692215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53055.092573 s ] [ CPU TIME: 105797.036863 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 109.671486 GB ] [ VIRT MEM : 148.692215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53055.098939 s ] [ CPU TIME: 105797.847292 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 109.681053 GB ] [ VIRT MEM : 148.692215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53055.101302 s ] [ CPU TIME: 105798.156226 s ] <<<<< ..
3 -247.583592 0.411E-02 0.219721 0.374E-01 0.003863 0.481E-03 8058.9638
4 -247.581884 0.333E-02 0.205577 0.295E-01 0.003648 0.399E-03 9652.0550
5 -247.582103 0.253E-02 0.209195 0.226E-01 0.003650 0.301E-03 11081.6828
6 -247.582281 0.204E-02 0.212250 0.185E-01 0.003645 0.242E-03 12570.3441
7 -247.582061 0.173E-02 0.209821 0.157E-01 0.003627 0.204E-03 13585.9477
8 -247.581529 0.159E-02 0.204202 0.147E-01 0.003581 0.182E-03 14864.9599
9 -247.581451 0.139E-02 0.204094 0.129E-01 0.003563 0.160E-03 16006.5131
10 -247.582377 0.156E-02 0.213338 0.149E-01 0.003657 0.172E-03 16315.7503
11 -247.582298 0.141E-02 0.213408 0.135E-01 0.003636 0.157E-03 16448.2812
12 -247.582942 0.145E-02 0.219044 0.135E-01 0.003710 0.162E-03 17122.5485
13 -247.583433 0.142E-02 0.223438 0.132E-01 0.003766 0.159E-03 17324.8377
14 -247.583509 0.131E-02 0.223412 0.122E-01 0.003783 0.148E-03 18238.8392
15 -247.583608 0.122E-02 0.223828 0.114E-01 0.003802 0.139E-03 18707.9508
16 -247.583942 0.119E-02 0.226674 0.110E-01 0.003841 0.136E-03 18743.9105
17 -247.583938 0.112E-02 0.227105 0.103E-01 0.003833 0.128E-03 18983.1756
18 -247.584117 0.107E-02 0.228229 0.978E-02 0.003860 0.123E-03 19300.1632
19 -247.584439 0.106E-02 0.230895 0.963E-02 0.003899 0.123E-03 20106.4912
20 -247.584390 0.101E-02 0.231083 0.914E-02 0.003886 0.117E-03 20930.2290
21 -247.584309 0.962E-03 0.230653 0.870E-02 0.003872 0.112E-03 21087.0790
22 -247.584073 0.947E-03 0.228989 0.846E-02 0.003839 0.112E-03 21384.2152
23 -247.584217 0.916E-03 0.230034 0.815E-02 0.003860 0.109E-03 21634.6650
24 -247.584081 0.887E-03 0.228796 0.789E-02 0.003845 0.106E-03 22089.7290
25 -247.584006 0.854E-03 0.228162 0.759E-02 0.003836 0.102E-03 22271.9994
26 -247.583930 0.824E-03 0.227093 0.737E-02 0.003833 0.979E-04 22410.1453
27 -247.584130 0.818E-03 0.228648 0.726E-02 0.003859 0.976E-04 23054.8531
28 -247.584090 0.789E-03 0.228331 0.700E-02 0.003854 0.941E-04 23693.4084
29 -247.584070 0.761E-03 0.228018 0.676E-02 0.003853 0.908E-04 24246.9366
30 -247.584089 0.735E-03 0.228369 0.654E-02 0.003851 0.877E-04 24698.7760
31 -247.584134 0.712E-03 0.228978 0.635E-02 0.003853 0.849E-04 24934.3468
32 -247.584314 0.713E-03 0.230518 0.634E-02 0.003875 0.849E-04 25351.7539
33 -247.584460 0.706E-03 0.231852 0.628E-02 0.003891 0.840E-04 25513.1209
34 -247.584330 0.697E-03 0.231385 0.611E-02 0.003869 0.846E-04 26096.7439
35 -247.584375 0.678E-03 0.231728 0.594E-02 0.003875 0.823E-04 26347.3734
36 -247.584295 0.664E-03 0.231320 0.579E-02 0.003862 0.811E-04 26563.9786
37 -247.584412 0.656E-03 0.232218 0.570E-02 0.003878 0.804E-04 26654.9372
38 -247.584455 0.640E-03 0.232672 0.556E-02 0.003881 0.784E-04 26838.1140
39 -247.584573 0.634E-03 0.233888 0.555E-02 0.003892 0.772E-04 26981.4622
40 -247.584368 0.651E-03 0.231969 0.573E-02 0.003870 0.785E-04 27233.7248
41 -247.584293 0.639E-03 0.231364 0.562E-02 0.003860 0.772E-04 27567.7835
42 -247.584428 0.638E-03 0.232888 0.569E-02 0.003871 0.761E-04 27921.9627
43 -247.584273 0.643E-03 0.231604 0.571E-02 0.003852 0.768E-04 28284.9466
44 -247.584284 0.628E-03 0.231719 0.558E-02 0.003852 0.750E-04 28407.4172
45 -247.584132 0.632E-03 0.230306 0.563E-02 0.003836 0.752E-04 28590.4211
46 -247.584174 0.620E-03 0.230340 0.551E-02 0.003846 0.743E-04 28732.4815
47 -247.584110 0.610E-03 0.230085 0.540E-02 0.003835 0.735E-04 29032.5541
48 -247.584004 0.605E-03 0.229174 0.535E-02 0.003822 0.730E-04 29283.9587
49 -247.584119 0.604E-03 0.230058 0.531E-02 0.003837 0.731E-04 29444.9889
50 -247.584200 0.597E-03 0.230896 0.527E-02 0.003845 0.720E-04 29624.9221
51 -247.584116 0.591E-03 0.230290 0.520E-02 0.003832 0.716E-04 29722.2591
52 -247.584082 0.581E-03 0.230020 0.511E-02 0.003828 0.704E-04 29862.4223
53 -247.584041 0.571E-03 0.229607 0.503E-02 0.003824 0.691E-04 29973.5636
54 -247.584178 0.577E-03 0.230621 0.505E-02 0.003842 0.703E-04 30062.9099
55 -247.584181 0.567E-03 0.230722 0.495E-02 0.003842 0.690E-04 30226.0186
56 -247.584115 0.560E-03 0.230072 0.491E-02 0.003836 0.681E-04 30319.3229
58 -247.584148 0.542E-03 0.230227 0.474E-02 0.003841 0.663E-04 30488.5313
59 -247.584117 0.533E-03 0.230109 0.465E-02 0.003836 0.653E-04 30509.7886
60 -247.584140 0.524E-03 0.230004 0.458E-02 0.003843 0.646E-04 30592.3854
61 -247.584206 0.520E-03 0.230422 0.452E-02 0.003853 0.643E-04 30770.0695
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.837467943288301E-003
-------
.. >>>>> [ RES MEM : 49.294254 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83951.665409 s ] [ CPU TIME: 4010042.836798 s ] <<<<< ..
* Number of generators 83885787
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 49.294266 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83955.498213 s ] [ CPU TIME: 4010046.668525 s ] <<<<< ..
* Number of selectors 83885787
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9668713045190684
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.55520524
# PT2 -0.02889276 0.00052267
# rPT2 -0.02878230 0.00052067
#
# E+PT2 -247.58409799 0.00052267
# E+rPT2 -247.58398754 0.00052067
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 2.243634955337092E-003
E = -247.555205238325
Variance = 0.229701198194388 +/- 4.505345234487678E-003
PT norm = 6.194729972555948E-002 +/- 5.260195479914686E-004
PT2 = -2.889275576476368E-002 +/- 5.226683735781783E-004
rPT2 = -2.878230459355196E-002 +/- 5.206703179241228E-004
E+PT2 = -247.584097994090 +/- 5.226683735781783E-004
E+rPT2 = -247.583987542919 +/- 5.206703179241228E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 52.423122 GB ] [ VIRT MEM : 64.556004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83987.646954 s ] [ CPU TIME: 4013421.938424 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 206.521977569841
Ven = -988.944792151927
Vee = 287.432915012263
Vecp = 0.000000000000000E+000
T = 247.434694331498
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.419479 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84458.399566 s ] [ CPU TIME: 4073674.501649 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.419487 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84458.419116 s ] [ CPU TIME: 4073676.979433 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.419487 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84458.437281 s ] [ CPU TIME: 4073679.279470 s ] <<<<< ..
Wall time: 23:27:47

8564
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1552
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633
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@ -0,0 +1,633 @@
Master : irene4070
Slaves : irene4251,irene4194,irene4250,irene4082,irene4192,irene4078,irene4247,irene4252,irene4087
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform pyrimidine_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:25:24
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : pyrimidine_opt
Task server running : tcp://10.131.0.71:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000253 s ] [ CPU TIME: 0.040860 s ] <<<<< ..
* mo_num 104
MO map initialized: 14908530
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045700 s ] [ CPU TIME: 0.247793 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019028 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113136 s ] [ CPU TIME: 8.809474 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019028 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.171562 s ] [ CPU TIME: 16.229402 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019028 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207882 s ] [ CPU TIME: 20.842574 s ] <<<<< ..
AO map initialized : 18638565
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.233640 s ] [ CPU TIME: 24.107567 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.238714 s ] [ CPU TIME: 24.752647 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270337 s ] [ CPU TIME: 28.742110 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.272665 s ] [ CPU TIME: 29.040437 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019371 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.302580 s ] [ CPU TIME: 32.793777 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.307092 s ] [ CPU TIME: 33.295519 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.308281 s ] [ CPU TIME: 33.444767 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019588 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.311601 s ] [ CPU TIME: 33.859196 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022064 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.380406 s ] [ CPU TIME: 38.351267 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022282 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.382894 s ] [ CPU TIME: 38.674002 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022377 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.386524 s ] [ CPU TIME: 39.135596 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022385 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.395785 s ] [ CPU TIME: 40.312365 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022408 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.464168 s ] [ CPU TIME: 48.996900 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.278060
C 6.000000 0.000000 0.000000 -1.378035
C 6.000000 0.000000 1.181508 -0.650197
C 6.000000 0.000000 -1.181508 -0.650197
N 7.000000 0.000000 1.197074 0.685918
N 7.000000 0.000000 -1.197074 0.685918
H 1.000000 0.000000 0.000000 2.358968
H 1.000000 0.000000 0.000000 -2.456022
H 1.000000 0.000000 2.143958 -1.144884
H 1.000000 0.000000 -2.143958 -1.144884
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0780 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 112.389907836914 MB
Number of AO integrals : 9723683
cpu time : 369.384322000000 s
wall time : 3.22285795211792 s ( x 114.613900918983 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.158566 GB ] [ VIRT MEM : 8.988747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.451651 s ] [ CPU TIME: 390.273128 s ] <<<<< ..
Read mo_coef
Buffers : 39.22267 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.083427 GB ] [ VIRT MEM : 12.277622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.561807 s ] [ CPU TIME: 398.520609 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.083427 GB ] [ VIRT MEM : 12.277622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.571662 s ] [ CPU TIME: 399.776889 s ] <<<<< ..
72.72727 % in 3.52324700355530 s 284.366699218750 MB
Molecular integrals provided:
Size of MO map 284.366718292236 MB
Number of MO integrals: 14907681
cpu time : 424.931400000000 s
wall time : 4.41992998123169 s ( x 96.1398487768771 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.130913 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.206791 s ] [ CPU TIME: 840.209335 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.131020 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.207948 s ] [ CPU TIME: 840.209827 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.131020 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.259306 s ] [ CPU TIME: 840.211147 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.131020 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.259877 s ] [ CPU TIME: 840.211421 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 6.137001 GB ] [ VIRT MEM : 15.002003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344.510120 s ] [ CPU TIME: 3928.304986 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.387043 GB ] [ VIRT MEM : 16.252987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 432.730756 s ] [ CPU TIME: 4755.586777 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.387043 GB ] [ VIRT MEM : 16.252987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 432.731417 s ] [ CPU TIME: 4755.587112 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.387043 GB ] [ VIRT MEM : 16.252987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 432.732007 s ] [ CPU TIME: 4755.587383 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3268590
* Number of unique beta determinants 3267834
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.970039 GB ] [ VIRT MEM : 35.747993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.756304 s ] [ CPU TIME: 9376.513019 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.970039 GB ] [ VIRT MEM : 35.747993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.815509 s ] [ CPU TIME: 9381.253217 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.970039 GB ] [ VIRT MEM : 35.747993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.825261 s ] [ CPU TIME: 9381.781565 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.981163 GB ] [ VIRT MEM : 35.803478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.018726 s ] [ CPU TIME: 9406.299133 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.981163 GB ] [ VIRT MEM : 35.803478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.023293 s ] [ CPU TIME: 9406.881029 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.983551 GB ] [ VIRT MEM : 35.803478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.127451 s ] [ CPU TIME: 9420.213721 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 20.432110 GB ] [ VIRT MEM : 30.319435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5129.172256 s ] [ CPU TIME: 15611.885315 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.432110 GB ] [ VIRT MEM : 30.319435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5129.172430 s ] [ CPU TIME: 15611.885459 s ] <<<<< ..
* Nuclear repulsion energy 209.2515402204424
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 20.432251 GB ] [ VIRT MEM : 30.319435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5129.185859 s ] [ CPU TIME: 15611.885828 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 25.119846 GB ] [ VIRT MEM : 35.009396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5133.647665 s ] [ CPU TIME: 15641.329043 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.120781 GB ] [ VIRT MEM : 35.009529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5134.033857 s ] [ CPU TIME: 15657.514725 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 27.573982 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.701263 s ] [ CPU TIME: 15827.794129 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.573982 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.708511 s ] [ CPU TIME: 15827.794567 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.723992 s ] [ CPU TIME: 15827.794927 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.772287 s ] [ CPU TIME: 15827.795344 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.794153 s ] [ CPU TIME: 15827.795706 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.800199 s ] [ CPU TIME: 15827.796031 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.812763 s ] [ CPU TIME: 15827.796372 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.955988 s ] [ CPU TIME: 15827.796790 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 27.589100 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.974773 s ] [ CPU TIME: 15830.142036 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 27.589100 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.985658 s ] [ CPU TIME: 15831.528461 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 27.589100 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.994183 s ] [ CPU TIME: 15832.611821 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 30.089176 GB ] [ VIRT MEM : 39.922020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5151.763546 s ] [ CPU TIME: 15854.731951 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5152.659405 s ] [ CPU TIME: 15969.302737 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5152.698452 s ] [ CPU TIME: 15974.265079 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5152.759301 s ] [ CPU TIME: 15981.992066 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5152.759572 s ] [ CPU TIME: 15982.028372 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 134.6567568443716
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.5656777940 0.002522 0.105E-02
1 -263.5729546626 0.002114 0.307E-04
2 -263.5730797287 0.002125 0.473E-05
3 -263.5730971552 0.002133 0.109E-05
4 -263.5731022965 0.002131 0.314E-06
5 -263.5731036072 0.002128 0.779E-07
6 -263.5731039438 0.002128 0.259E-07
7 -263.5731040477 0.002128 0.736E-08
8 -263.5731040797 0.002128 0.244E-08
9 -263.5731040894 0.002128 0.699E-09
10 -263.5731040924 0.002128 0.221E-09
11 -263.5731040934 0.002128 0.682E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 122.068176 GB ] [ VIRT MEM : 145.719658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50418.536553 s ] [ CPU TIME: 92385.937908 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.193214 GB ] [ VIRT MEM : 42.592197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50427.465721 s ] [ CPU TIME: 92394.820493 s ] <<<<< ..
* Energy of state 1 -263.5731040933838
* S^2 of state 1 0.2128461722136940E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 27.061775 GB ] [ VIRT MEM : 39.466908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51023.292155 s ] [ CPU TIME: 96554.036121 s ] <<<<< ..
* Number of generators 83885874
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 30.477520 GB ] [ VIRT MEM : 42.857052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51026.495761 s ] [ CPU TIME: 96574.946048 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 31.106728 GB ] [ VIRT MEM : 43.482544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51027.381881 s ] [ CPU TIME: 96688.301816 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 31.106728 GB ] [ VIRT MEM : 43.482544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51027.393380 s ] [ CPU TIME: 96689.740920 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.087761 GB ] [ VIRT MEM : 43.427460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51079.174776 s ] [ CPU TIME: 97333.156784 s ] <<<<< ..
* Number of selectors 83885874
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.348793 GB ] [ VIRT MEM : 54.678951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51085.060125 s ] [ CPU TIME: 97365.494682 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.5731040933838
.. >>>>> [ RES MEM : 50.168999 GB ] [ VIRT MEM : 62.496185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51159.475507 s ] [ CPU TIME: 104335.319892 s ] <<<<< ..
* Number of generators 83885874
* Number of comb teeth 100
.. >>>>> [ RES MEM : 50.168999 GB ] [ VIRT MEM : 62.496185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51161.224852 s ] [ CPU TIME: 104337.068720 s ] <<<<< ..
* Number of selectors 83885874
* pt2_n_tasks_max 870
* Number of tasks 84688470
* Number of fragmented tasks 15088
* Number of threads for PT2 128
* Memory (Gb) 67.16106823079288
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 86.484550 GB ] [ VIRT MEM : 119.682381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51387.272401 s ] [ CPU TIME: 109148.973786 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 107.924332 GB ] [ VIRT MEM : 154.253929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51397.550894 s ] [ CPU TIME: 110327.334375 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 108.073238 GB ] [ VIRT MEM : 154.253929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51397.589440 s ] [ CPU TIME: 110332.268427 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 108.116241 GB ] [ VIRT MEM : 153.627945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51397.640333 s ] [ CPU TIME: 110338.391571 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 107.927879 GB ] [ VIRT MEM : 152.375977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51397.655754 s ] [ CPU TIME: 110339.557522 s ] <<<<< ..
3 -263.601987 0.177E-02 0.243543 0.248E-01 0.003630 0.122E-03 8950.7537
4 -263.600659 0.187E-02 0.228380 0.235E-01 0.003517 0.148E-03 10525.8213
5 -263.600320 0.146E-02 0.225197 0.181E-01 0.003479 0.119E-03 11975.0377
6 -263.600974 0.136E-02 0.233194 0.168E-01 0.003535 0.112E-03 13381.0184
7 -263.600849 0.115E-02 0.232729 0.141E-01 0.003509 0.976E-04 14286.0302
8 -263.601222 0.106E-02 0.235305 0.124E-01 0.003561 0.994E-04 15664.8161
9 -263.601228 0.933E-03 0.234544 0.109E-01 0.003571 0.880E-04 16998.3974
10 -263.600933 0.884E-03 0.232925 0.986E-02 0.003524 0.927E-04 17221.9174
11 -263.600637 0.853E-03 0.229278 0.965E-02 0.003500 0.869E-04 17482.8784
12 -263.600526 0.785E-03 0.227927 0.889E-02 0.003491 0.797E-04 18346.9102
13 -263.600547 0.720E-03 0.227966 0.816E-02 0.003495 0.733E-04 18574.3611
14 -263.600493 0.668E-03 0.227264 0.758E-02 0.003491 0.679E-04 19449.1161
15 -263.600232 0.675E-03 0.224873 0.745E-02 0.003459 0.709E-04 20097.1258
16 -263.600331 0.640E-03 0.225170 0.697E-02 0.003479 0.694E-04 20129.7133
17 -263.600164 0.624E-03 0.223136 0.686E-02 0.003466 0.666E-04 20355.9550
18 -263.600412 0.639E-03 0.226030 0.709E-02 0.003489 0.669E-04 20804.1387
19 -263.600230 0.632E-03 0.224374 0.691E-02 0.003467 0.669E-04 21913.2388
20 -263.600414 0.627E-03 0.226029 0.676E-02 0.003487 0.664E-04 22828.8944
21 -263.600267 0.614E-03 0.224605 0.659E-02 0.003471 0.650E-04 23018.8613
22 -263.599980 0.653E-03 0.221711 0.692E-02 0.003442 0.685E-04 23311.2687
23 -263.600207 0.664E-03 0.223822 0.695E-02 0.003468 0.702E-04 23515.8259
24 -263.600273 0.639E-03 0.224561 0.669E-02 0.003473 0.674E-04 23970.7425
25 -263.600449 0.638E-03 0.226482 0.670E-02 0.003489 0.666E-04 24194.0055
26 -263.600627 0.639E-03 0.228523 0.675E-02 0.003504 0.657E-04 24334.9331
27 -263.600529 0.622E-03 0.227294 0.661E-02 0.003497 0.636E-04 25246.1127
28 -263.600567 0.601E-03 0.227735 0.639E-02 0.003500 0.613E-04 25930.5206
29 -263.600541 0.580E-03 0.228259 0.619E-02 0.003489 0.603E-04 26481.2272
30 -263.600540 0.561E-03 0.228366 0.597E-02 0.003487 0.582E-04 27289.6473
31 -263.600704 0.566E-03 0.230033 0.601E-02 0.003504 0.586E-04 27497.2240
32 -263.600603 0.556E-03 0.228694 0.597E-02 0.003498 0.569E-04 28116.1202
33 -263.600675 0.544E-03 0.229418 0.583E-02 0.003505 0.555E-04 28324.6580
34 -263.600713 0.529E-03 0.230001 0.568E-02 0.003506 0.539E-04 29028.9159
35 -263.600715 0.514E-03 0.229853 0.552E-02 0.003508 0.524E-04 29272.6731
36 -263.600757 0.501E-03 0.230096 0.537E-02 0.003514 0.514E-04 29406.0732
37 -263.600758 0.487E-03 0.229992 0.522E-02 0.003515 0.499E-04 29589.3858
38 -263.600815 0.477E-03 0.230376 0.510E-02 0.003522 0.490E-04 29766.1740
39 -263.600658 0.491E-03 0.228840 0.519E-02 0.003505 0.509E-04 30032.1435
40 -263.600646 0.478E-03 0.228464 0.507E-02 0.003508 0.497E-04 30196.4685
41 -263.600611 0.468E-03 0.227962 0.497E-02 0.003506 0.485E-04 30679.0276
42 -263.600583 0.457E-03 0.227950 0.485E-02 0.003500 0.477E-04 31125.7483
43 -263.600583 0.446E-03 0.227858 0.474E-02 0.003500 0.466E-04 31656.0363
44 -263.600506 0.443E-03 0.227173 0.468E-02 0.003491 0.464E-04 31861.2464
45 -263.600657 0.458E-03 0.228390 0.473E-02 0.003510 0.492E-04 32106.7733
46 -263.600759 0.460E-03 0.229144 0.469E-02 0.003524 0.502E-04 32181.7196
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.523751058420707E-003
-------
.. >>>>> [ RES MEM : 48.839081 GB ] [ VIRT MEM : 64.234642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83885.306355 s ] [ CPU TIME: 4211052.513172 s ] <<<<< ..
* Number of generators 83885874
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.839092 GB ] [ VIRT MEM : 64.234642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83888.240462 s ] [ CPU TIME: 4211055.446561 s ] <<<<< ..
* Number of selectors 83885874
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9689316021598103
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.57310409
# PT2 -0.02765506 0.00046001
# rPT2 -0.02755796 0.00045839
#
# E+PT2 -263.60075916 0.00046001
# E+rPT2 -263.60066205 0.00045839
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 2.128461722136940E-003
E = -263.573104093384
Variance = 0.229144413271286 +/- 4.690191085660619E-003
PT norm = 5.936119151786550E-002 +/- 4.229269945595013E-004
PT2 = -2.765506367435874E-002 +/- 4.600084927933627E-004
rPT2 = -2.755795629669036E-002 +/- 4.583932291669129E-004
E+PT2 = -263.600759157058 +/- 4.600084927933627E-004
E+rPT2 = -263.600662049680 +/- 4.583932291669129E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 51.967949 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83922.461492 s ] [ CPU TIME: 4214665.833545 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 209.251540220442
Ven = -1032.63765625300
Vee = 296.400991152304
Vecp = 0.000000000000000E+000
T = 263.412020786870
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.968044 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84374.440084 s ] [ CPU TIME: 4272513.089157 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.968063 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84374.456552 s ] [ CPU TIME: 4272515.175785 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.968063 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84374.476769 s ] [ CPU TIME: 4272517.737231 s ] <<<<< ..
Wall time: 23:26:24

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@ -0,0 +1,720 @@
Master : irene5111
Slaves : irene5498,irene5500,irene6006,irene5981,irene5497,irene5982,irene5499,irene5664,irene5424
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform tetrazine_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:25:24
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : tetrazine_opt
Task server running : tcp://10.131.8.32:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000283 s ] [ CPU TIME: 0.043770 s ] <<<<< ..
* mo_num 94
MO map initialized: 9970345
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018848 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068786 s ] [ CPU TIME: 3.017175 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018963 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074011 s ] [ CPU TIME: 3.677359 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018963 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094068 s ] [ CPU TIME: 6.225011 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018963 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.199005 s ] [ CPU TIME: 19.551028 s ] <<<<< ..
AO map initialized : 12753775
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019173 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.237937 s ] [ CPU TIME: 24.491074 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019173 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.238944 s ] [ CPU TIME: 24.619353 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.280657 s ] [ CPU TIME: 29.898462 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.281428 s ] [ CPU TIME: 29.997683 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.363798 s ] [ CPU TIME: 40.415330 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.369713 s ] [ CPU TIME: 41.119859 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.371248 s ] [ CPU TIME: 41.315720 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.414048 s ] [ CPU TIME: 46.737448 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.021992 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.484964 s ] [ CPU TIME: 52.095386 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022217 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.498749 s ] [ CPU TIME: 53.851330 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022270 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.505870 s ] [ CPU TIME: 54.756399 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.516828 s ] [ CPU TIME: 56.148751 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022285 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.525703 s ] [ CPU TIME: 57.276678 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.260543
C 6.000000 0.000000 0.000000 -1.260543
N 7.000000 0.000000 1.194211 0.661330
N 7.000000 0.000000 -1.194211 0.661330
N 7.000000 0.000000 1.194211 -0.661330
N 7.000000 0.000000 -1.194211 -0.661330
H 1.000000 0.000000 0.000000 2.338174
H 1.000000 0.000000 0.000000 -2.338174
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0776 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 73.1072196960449 MB
Number of AO integrals : 6529765
cpu time : 315.090861000000 s
wall time : 2.67880511283875 s ( x 117.623659701805 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.123821 GB ] [ VIRT MEM : 8.947601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.880496 s ] [ CPU TIME: 335.008867 s ] <<<<< ..
Read mo_coef
Buffers : 29.37022 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.746658 GB ] [ VIRT MEM : 11.111046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.956281 s ] [ CPU TIME: 343.149029 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.746658 GB ] [ VIRT MEM : 11.111046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.959726 s ] [ CPU TIME: 343.591336 s ] <<<<< ..
4.000000 % in 3.11761522293091 s 190.153194427490 MB
Molecular integrals provided:
Size of MO map 190.153022766113 MB
Number of MO integrals: 9967426
cpu time : 356.919486000000 s
wall time : 3.85290598869324 s ( x 92.6364378075713 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.912292 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.756746 s ] [ CPU TIME: 694.894268 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.912292 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.770956 s ] [ CPU TIME: 696.698660 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.912498 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.826196 s ] [ CPU TIME: 703.715896 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.912498 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.827231 s ] [ CPU TIME: 703.847958 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.917789 GB ] [ VIRT MEM : 14.755463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.344063 s ] [ CPU TIME: 3852.541383 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.168022 GB ] [ VIRT MEM : 16.006447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.663844 s ] [ CPU TIME: 4695.676761 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.168060 GB ] [ VIRT MEM : 16.006447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.664525 s ] [ CPU TIME: 4695.677048 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.168060 GB ] [ VIRT MEM : 16.006447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.665286 s ] [ CPU TIME: 4695.677287 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3028645
* Number of unique beta determinants 3030720
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.630245 GB ] [ VIRT MEM : 35.653160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.283642 s ] [ CPU TIME: 9143.179087 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.630253 GB ] [ VIRT MEM : 35.653160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.284440 s ] [ CPU TIME: 9143.256278 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.630253 GB ] [ VIRT MEM : 35.653160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.286063 s ] [ CPU TIME: 9143.408113 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.640697 GB ] [ VIRT MEM : 35.708645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.457686 s ] [ CPU TIME: 9165.128164 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.640697 GB ] [ VIRT MEM : 35.708645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.461414 s ] [ CPU TIME: 9165.605966 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.642204 GB ] [ VIRT MEM : 35.708645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.541672 s ] [ CPU TIME: 9175.867487 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 19.968479 GB ] [ VIRT MEM : 30.095127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4148.375785 s ] [ CPU TIME: 13783.638239 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.968620 GB ] [ VIRT MEM : 30.095127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4148.375959 s ] [ CPU TIME: 13783.638382 s ] <<<<< ..
* Nuclear repulsion energy 212.8576743830178
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 19.968620 GB ] [ VIRT MEM : 30.095127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4148.386535 s ] [ CPU TIME: 13783.638768 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 24.656227 GB ] [ VIRT MEM : 34.785088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4152.771777 s ] [ CPU TIME: 13812.411516 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.656689 GB ] [ VIRT MEM : 34.785221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4152.957709 s ] [ CPU TIME: 13824.815125 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.474861 s ] [ CPU TIME: 14004.187549 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.492657 s ] [ CPU TIME: 14004.187922 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.506342 s ] [ CPU TIME: 14004.188285 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.543373 s ] [ CPU TIME: 14004.188612 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.553636 s ] [ CPU TIME: 14004.188965 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.568143 s ] [ CPU TIME: 14004.189337 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.575810 s ] [ CPU TIME: 14004.189654 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.581024 s ] [ CPU TIME: 14004.189986 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 27.130424 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.603121 s ] [ CPU TIME: 14006.962040 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 27.130424 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.619485 s ] [ CPU TIME: 14009.041989 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 27.130424 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.636287 s ] [ CPU TIME: 14011.178142 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 29.630520 GB ] [ VIRT MEM : 39.708973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4171.471442 s ] [ CPU TIME: 14030.272080 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4172.408623 s ] [ CPU TIME: 14150.017805 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4172.417996 s ] [ CPU TIME: 14151.212184 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4172.436782 s ] [ CPU TIME: 14153.597475 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4172.437041 s ] [ CPU TIME: 14153.632434 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 133.4081929065287
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.5233970068 0.002533 0.104E-02
1 -295.5308999419 0.002127 0.345E-04
2 -295.5310345178 0.002133 0.587E-05
3 -295.5310565732 0.002143 0.155E-05
4 -295.5310645517 0.002143 0.452E-06
5 -295.5310668020 0.002141 0.140E-06
6 -295.5310674346 0.002141 0.430E-07
7 -295.5310676300 0.002141 0.131E-07
8 -295.5310676868 0.002142 0.376E-08
9 -295.5310677027 0.002142 0.101E-08
10 -295.5310677072 0.002142 0.291E-09
11 -295.5310677084 0.002142 0.853E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 121.605850 GB ] [ VIRT MEM : 145.502537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47173.078956 s ] [ CPU TIME: 88083.098937 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.730915 GB ] [ VIRT MEM : 42.375076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47180.677994 s ] [ CPU TIME: 88090.658953 s ] <<<<< ..
* Energy of state 1 -295.5310677084398
* S^2 of state 1 0.2141588281134954E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 26.553802 GB ] [ VIRT MEM : 39.145760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47784.290331 s ] [ CPU TIME: 92295.318532 s ] <<<<< ..
* Number of generators 83885734
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 29.991367 GB ] [ VIRT MEM : 42.584736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47787.023806 s ] [ CPU TIME: 92312.867852 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 30.621616 GB ] [ VIRT MEM : 43.210228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47788.041151 s ] [ CPU TIME: 92436.751758 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 30.621616 GB ] [ VIRT MEM : 43.210228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47788.059026 s ] [ CPU TIME: 92436.828000 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.626858 GB ] [ VIRT MEM : 43.216438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47839.320295 s ] [ CPU TIME: 93011.088179 s ] <<<<< ..
* Number of selectors 83885734
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 41.886581 GB ] [ VIRT MEM : 54.467930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47845.207606 s ] [ CPU TIME: 93041.838282 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.5310677084398
.. >>>>> [ RES MEM : 49.706490 GB ] [ VIRT MEM : 62.285164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47920.672616 s ] [ CPU TIME: 100192.889557 s ] <<<<< ..
* Number of generators 83885734
* Number of comb teeth 100
.. >>>>> [ RES MEM : 49.706490 GB ] [ VIRT MEM : 62.285164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47922.464967 s ] [ CPU TIME: 100194.681366 s ] <<<<< ..
* Number of selectors 83885734
* pt2_n_tasks_max 870
* Number of tasks 84517805
* Number of fragmented tasks 12512
* Number of threads for PT2 128
* Memory (Gb) 54.03737946666777
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 88
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 79.353550 GB ] [ VIRT MEM : 112.908859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48140.861396 s ] [ CPU TIME: 105434.301566 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 97.585274 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48150.870393 s ] [ CPU TIME: 106545.313464 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 97.619514 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48150.874858 s ] [ CPU TIME: 106545.889438 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 97.649475 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48150.879033 s ] [ CPU TIME: 106546.423731 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 97.697060 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48150.885222 s ] [ CPU TIME: 106547.216518 s ] <<<<< ..
3 -295.558142 0.142E-02 0.233791 0.894E-02 0.003305 0.221E-03 8047.4115
4 -295.558025 0.962E-03 0.229705 0.748E-02 0.003331 0.151E-03 9615.5254
5 -295.559127 0.139E-02 0.239301 0.117E-01 0.003459 0.179E-03 10928.4958
6 -295.558435 0.133E-02 0.232875 0.116E-01 0.003381 0.166E-03 12352.6276
7 -295.558373 0.112E-02 0.233081 0.973E-02 0.003368 0.140E-03 13367.9395
8 -295.558724 0.103E-02 0.236441 0.907E-02 0.003407 0.127E-03 14670.3496
9 -295.559548 0.124E-02 0.243761 0.110E-01 0.003506 0.151E-03 15862.4278
10 -295.560024 0.121E-02 0.249075 0.112E-01 0.003547 0.141E-03 16009.2587
11 -295.560107 0.109E-02 0.250373 0.102E-01 0.003550 0.127E-03 16183.7056
12 -295.560875 0.127E-02 0.257551 0.118E-01 0.003638 0.147E-03 16740.8651
13 -295.560690 0.118E-02 0.255638 0.110E-01 0.003620 0.136E-03 16949.9085
14 -295.560559 0.110E-02 0.254513 0.103E-01 0.003602 0.127E-03 17747.6116
15 -295.560078 0.113E-02 0.249830 0.107E-01 0.003552 0.128E-03 18065.5096
16 -295.560171 0.106E-02 0.251324 0.101E-01 0.003556 0.120E-03 18138.9805
17 -295.560223 0.999E-03 0.251844 0.948E-02 0.003561 0.113E-03 18365.8808
18 -295.560113 0.947E-03 0.250590 0.902E-02 0.003549 0.107E-03 18596.5550
19 -295.560275 0.910E-03 0.251551 0.858E-02 0.003577 0.105E-03 19201.0378
20 -295.560565 0.912E-03 0.254438 0.865E-02 0.003608 0.104E-03 19859.8753
21 -295.560396 0.884E-03 0.252780 0.840E-02 0.003590 0.101E-03 20012.0287
22 -295.560045 0.914E-03 0.249835 0.854E-02 0.003547 0.105E-03 20221.3952
23 -295.560046 0.873E-03 0.249749 0.815E-02 0.003547 0.101E-03 20374.6347
24 -295.559959 0.840E-03 0.248266 0.795E-02 0.003545 0.962E-04 20672.0983
25 -295.560332 0.888E-03 0.251908 0.846E-02 0.003586 0.101E-03 20864.1077
26 -295.560409 0.856E-03 0.252412 0.814E-02 0.003597 0.976E-04 21017.7530
27 -295.560621 0.851E-03 0.254744 0.818E-02 0.003619 0.962E-04 21668.6591
28 -295.560540 0.824E-03 0.254002 0.791E-02 0.003609 0.932E-04 22156.5421
29 -295.560470 0.798E-03 0.253628 0.765E-02 0.003598 0.906E-04 22571.2692
30 -295.560259 0.799E-03 0.251690 0.764E-02 0.003573 0.910E-04 23113.9475
31 -295.560384 0.783E-03 0.253343 0.757E-02 0.003582 0.884E-04 23247.2136
32 -295.560448 0.761E-03 0.253638 0.733E-02 0.003592 0.862E-04 23499.9998
33 -295.560456 0.737E-03 0.253576 0.710E-02 0.003593 0.835E-04 23685.7182
34 -295.560560 0.723E-03 0.254761 0.700E-02 0.003602 0.814E-04 24046.0889
35 -295.560583 0.702E-03 0.255378 0.682E-02 0.003599 0.791E-04 24253.3143
36 -295.560471 0.691E-03 0.254178 0.674E-02 0.003588 0.776E-04 24403.5419
37 -295.560481 0.672E-03 0.254627 0.657E-02 0.003586 0.755E-04 24554.4617
38 -295.560518 0.655E-03 0.254527 0.639E-02 0.003595 0.741E-04 24724.7789
39 -295.560593 0.642E-03 0.255199 0.626E-02 0.003604 0.726E-04 24857.8774
40 -295.560534 0.629E-03 0.254911 0.611E-02 0.003593 0.715E-04 25040.5031
41 -295.560444 0.620E-03 0.253909 0.604E-02 0.003585 0.702E-04 25356.4341
42 -295.560389 0.608E-03 0.253551 0.591E-02 0.003577 0.690E-04 25483.9550
43 -295.560447 0.596E-03 0.254019 0.579E-02 0.003584 0.677E-04 25767.4742
44 -295.560506 0.585E-03 0.254538 0.568E-02 0.003590 0.665E-04 25826.5973
45 -295.560350 0.593E-03 0.252885 0.579E-02 0.003575 0.667E-04 25947.8057
47 -295.560425 0.570E-03 0.253997 0.560E-02 0.003580 0.640E-04 26169.2065
48 -295.560461 0.559E-03 0.254153 0.548E-02 0.003586 0.629E-04 26291.5508
49 -295.560500 0.549E-03 0.254151 0.537E-02 0.003595 0.623E-04 26375.3963
50 -295.560628 0.554E-03 0.255242 0.538E-02 0.003610 0.630E-04 26507.2481
51 -295.560554 0.548E-03 0.254815 0.529E-02 0.003600 0.627E-04 26636.9695
52 -295.560476 0.542E-03 0.253996 0.525E-02 0.003592 0.619E-04 26848.2151
54 -295.560295 0.539E-03 0.252506 0.518E-02 0.003570 0.618E-04 26984.2091
55 -295.560275 0.530E-03 0.252111 0.510E-02 0.003571 0.606E-04 27158.2738
56 -295.560155 0.533E-03 0.250977 0.513E-02 0.003558 0.609E-04 27206.7057
58 -295.559985 0.532E-03 0.249282 0.513E-02 0.003540 0.605E-04 27326.4535
59 -295.560109 0.538E-03 0.250370 0.515E-02 0.003555 0.614E-04 27387.4012
61 -295.560092 0.524E-03 0.250312 0.505E-02 0.003553 0.595E-04 27563.9553
62 -295.560145 0.518E-03 0.250700 0.498E-02 0.003560 0.590E-04 27674.4709
63 -295.560103 0.511E-03 0.250327 0.492E-02 0.003554 0.583E-04 27837.5609
64 -295.560044 0.507E-03 0.249805 0.487E-02 0.003547 0.579E-04 27865.6441
65 -295.560047 0.499E-03 0.249944 0.480E-02 0.003546 0.570E-04 27934.0022
67 -295.559995 0.489E-03 0.250174 0.474E-02 0.003534 0.561E-04 28076.1746
68 -295.559978 0.482E-03 0.249831 0.468E-02 0.003534 0.553E-04 28169.3746
69 -295.560046 0.480E-03 0.250689 0.469E-02 0.003540 0.547E-04 28295.5033
70 -295.560085 0.474E-03 0.251091 0.464E-02 0.003544 0.541E-04 28316.7003
71 -295.560156 0.473E-03 0.251545 0.459E-02 0.003554 0.543E-04 28488.9460
72 -295.560210 0.470E-03 0.252095 0.456E-02 0.003559 0.538E-04 28492.9060
73 -295.560336 0.480E-03 0.253728 0.479E-02 0.003569 0.539E-04 28537.7017
74 -295.560322 0.474E-03 0.253494 0.473E-02 0.003568 0.532E-04 28704.4537
75 -295.560223 0.478E-03 0.252519 0.477E-02 0.003558 0.535E-04 28740.6443
76 -295.560267 0.474E-03 0.252874 0.472E-02 0.003564 0.531E-04 28874.0654
77 -295.560155 0.481E-03 0.251741 0.479E-02 0.003553 0.536E-04 29052.7748
78 -295.560194 0.476E-03 0.252223 0.476E-02 0.003556 0.530E-04 29162.3288
79 -295.560123 0.476E-03 0.251458 0.476E-02 0.003549 0.527E-04 29227.2124
80 -295.560123 0.470E-03 0.251346 0.470E-02 0.003550 0.521E-04 29400.7357
82 -295.560135 0.458E-03 0.251445 0.458E-02 0.003552 0.508E-04 29520.3183
83 -295.560095 0.454E-03 0.250911 0.456E-02 0.003549 0.503E-04 29545.7991
84 -295.560080 0.449E-03 0.250777 0.451E-02 0.003547 0.497E-04 29676.0656
85 -295.560055 0.445E-03 0.250537 0.446E-02 0.003545 0.492E-04 29760.1391
86 -295.560063 0.439E-03 0.250726 0.441E-02 0.003544 0.486E-04 29899.2360
87 -295.560028 0.435E-03 0.250336 0.437E-02 0.003541 0.481E-04 30037.5089
89 -295.559966 0.430E-03 0.249605 0.432E-02 0.003535 0.475E-04 30118.5699
90 -295.559952 0.426E-03 0.249474 0.427E-02 0.003534 0.470E-04 30168.1773
91 -295.559981 0.422E-03 0.249703 0.423E-02 0.003538 0.466E-04 30238.5846
92 -295.559896 0.426E-03 0.248891 0.426E-02 0.003528 0.470E-04 30416.1561
93 -295.559956 0.426E-03 0.249693 0.429E-02 0.003533 0.467E-04 30543.7628
94 -295.559995 0.423E-03 0.249851 0.425E-02 0.003540 0.467E-04 30554.9332
95 -295.559967 0.419E-03 0.249490 0.422E-02 0.003538 0.463E-04 30572.4803
96 -295.559987 0.415E-03 0.249608 0.418E-02 0.003541 0.459E-04 30721.2109
97 -295.559934 0.415E-03 0.249116 0.417E-02 0.003534 0.459E-04 30841.4315
98 -295.560021 0.419E-03 0.249969 0.421E-02 0.003543 0.463E-04 30898.4533
101 -295.560016 0.408E-03 0.250159 0.411E-02 0.003540 0.450E-04 31060.0881
103 -295.560034 0.400E-03 0.250301 0.403E-02 0.003543 0.443E-04 31200.9528
104 -295.560029 0.397E-03 0.250321 0.399E-02 0.003541 0.439E-04 31238.2226
105 -295.560022 0.393E-03 0.250511 0.396E-02 0.003537 0.436E-04 31434.3166
107 -295.560001 0.386E-03 0.250490 0.388E-02 0.003534 0.429E-04 31570.6042
110 -295.559979 0.380E-03 0.250410 0.382E-02 0.003530 0.422E-04 31719.8990
111 -295.559929 0.380E-03 0.249996 0.381E-02 0.003523 0.423E-04 31883.7323
113 -295.559904 0.376E-03 0.249751 0.376E-02 0.003521 0.418E-04 31919.4270
114 -295.559904 0.372E-03 0.249687 0.373E-02 0.003521 0.415E-04 32121.7972
115 -295.559916 0.369E-03 0.249769 0.370E-02 0.003523 0.411E-04 32217.7918
117 -295.559874 0.365E-03 0.249364 0.365E-02 0.003519 0.406E-04 32245.2346
118 -295.559881 0.362E-03 0.249398 0.362E-02 0.003520 0.403E-04 32274.3283
120 -295.559812 0.359E-03 0.248805 0.359E-02 0.003511 0.401E-04 32464.9867
121 -295.559890 0.365E-03 0.249510 0.363E-02 0.003520 0.407E-04 32521.1584
122 -295.559838 0.366E-03 0.249011 0.363E-02 0.003514 0.408E-04 32633.3520
123 -295.559906 0.369E-03 0.249630 0.366E-02 0.003522 0.412E-04 32767.0516
124 -295.559866 0.368E-03 0.249307 0.364E-02 0.003517 0.412E-04 32904.5790
125 -295.559846 0.366E-03 0.249039 0.362E-02 0.003515 0.409E-04 32994.6840
126 -295.559869 0.364E-03 0.249234 0.360E-02 0.003518 0.407E-04 33151.4236
127 -295.559849 0.361E-03 0.249000 0.358E-02 0.003517 0.404E-04 33195.7334
128 -295.559856 0.359E-03 0.249073 0.355E-02 0.003517 0.401E-04 33262.1795
129 -295.559952 0.369E-03 0.250012 0.365E-02 0.003527 0.411E-04 33354.7105
131 -295.559950 0.365E-03 0.249959 0.362E-02 0.003528 0.406E-04 33452.7568
132 -295.559924 0.363E-03 0.249688 0.360E-02 0.003525 0.404E-04 33494.6778
134 -295.559918 0.360E-03 0.249541 0.357E-02 0.003525 0.399E-04 33599.8905
135 -295.559951 0.359E-03 0.249837 0.355E-02 0.003529 0.398E-04 33718.3608
136 -295.559978 0.357E-03 0.250074 0.353E-02 0.003533 0.397E-04 33789.4588
137 -295.559981 0.354E-03 0.250072 0.351E-02 0.003533 0.394E-04 33916.3564
138 -295.559955 0.353E-03 0.249874 0.349E-02 0.003530 0.393E-04 33938.3453
139 -295.559922 0.352E-03 0.249595 0.347E-02 0.003526 0.392E-04 34096.4343
141 -295.559939 0.347E-03 0.249748 0.343E-02 0.003528 0.387E-04 34180.1163
142 -295.559929 0.345E-03 0.249637 0.341E-02 0.003527 0.384E-04 34284.3271
143 -295.559940 0.342E-03 0.249798 0.338E-02 0.003528 0.381E-04 34435.7894
144 -295.559907 0.342E-03 0.249485 0.337E-02 0.003524 0.380E-04 34466.7897
146 -295.559943 0.338E-03 0.249729 0.333E-02 0.003529 0.377E-04 34558.3940
147 -295.559988 0.339E-03 0.250064 0.333E-02 0.003535 0.379E-04 34623.0745
148 -295.559978 0.336E-03 0.249906 0.331E-02 0.003535 0.377E-04 34827.6558
149 -295.559962 0.334E-03 0.249753 0.329E-02 0.003533 0.375E-04 34868.7106
150 -295.559976 0.333E-03 0.249814 0.327E-02 0.003535 0.373E-04 34926.2926
151 -295.560014 0.333E-03 0.250246 0.327E-02 0.003539 0.372E-04 34960.2482
152 -295.559992 0.331E-03 0.250071 0.326E-02 0.003536 0.370E-04 35000.7777
153 -295.559973 0.329E-03 0.249821 0.325E-02 0.003535 0.368E-04 35201.4308
154 -295.559962 0.328E-03 0.249717 0.323E-02 0.003533 0.366E-04 35301.2917
155 -295.559983 0.326E-03 0.249902 0.321E-02 0.003536 0.365E-04 35464.1567
156 -295.559985 0.324E-03 0.249927 0.319E-02 0.003536 0.362E-04 35641.2864
159 -295.559922 0.322E-03 0.249385 0.317E-02 0.003528 0.360E-04 35651.2656
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.528044954047565E-003
-------
.. >>>>> [ RES MEM : 48.106361 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83926.966610 s ] [ CPU TIME: 4626997.637335 s ] <<<<< ..
* Number of generators 83885734
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.106380 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83928.856332 s ] [ CPU TIME: 4626999.526617 s ] <<<<< ..
* Number of selectors 83885734
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9766396115384814
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.53106771
# PT2 -0.02885417 0.00032239
# rPT2 -0.02875273 0.00032125
#
# E+PT2 -295.55992188 0.00032239
# E+rPT2 -295.55982044 0.00032125
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 2.141588281134954E-003
E = -295.531067708440
Variance = 0.249384987935403 +/- 3.173808831688863E-003
PT norm = 5.939734803884399E-002 +/- 3.029958404422890E-004
PT2 = -2.885417100353340E-002 +/- 3.223874475846934E-004
rPT2 = -2.875273007926216E-002 +/- 3.212540488586503E-004
E+PT2 = -295.559921879443 +/- 3.223874475846934E-004
E+rPT2 = -295.559820438519 +/- 3.212540488586503E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 51.231495 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83965.056974 s ] [ CPU TIME: 4630829.433731 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 212.857674383018
Ven = -1115.84976961374
Vee = 312.115005386836
Vecp = 0.000000000000000E+000
T = 295.346022135444
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.231590 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84384.554939 s ] [ CPU TIME: 4684519.904127 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.231613 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84384.666579 s ] [ CPU TIME: 4684534.077647 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.231613 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84384.707023 s ] [ CPU TIME: 4684539.206745 s ] <<<<< ..
Wall time: 23:26:34

6658
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2901
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854
output/thiophene_opt.fci3.out Normal file
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@ -0,0 +1,854 @@
Master : irene4243
Slaves : irene4244,irene4254,irene4255,irene5986,irene4245,irene6115,irene5440,irene4253,irene6109
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform thiophene_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:25:53
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : thiophene_opt
Task server running : tcp://10.131.1.64:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.040876 s ] <<<<< ..
* mo_num 94
MO map initialized: 9970345
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042100 s ] [ CPU TIME: 0.283754 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018970 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046787 s ] [ CPU TIME: 0.871105 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018970 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060088 s ] [ CPU TIME: 2.561415 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018970 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072955 s ] [ CPU TIME: 4.195881 s ] <<<<< ..
AO map initialized : 12253725
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077128 s ] [ CPU TIME: 4.722511 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077938 s ] [ CPU TIME: 4.825186 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081956 s ] [ CPU TIME: 5.321527 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082683 s ] [ CPU TIME: 5.412288 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087135 s ] [ CPU TIME: 5.927923 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091582 s ] [ CPU TIME: 6.432750 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092763 s ] [ CPU TIME: 6.585277 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019577 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096433 s ] [ CPU TIME: 7.044229 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022053 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.171797 s ] [ CPU TIME: 12.161548 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022251 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.174329 s ] [ CPU TIME: 12.486873 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022324 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177983 s ] [ CPU TIME: 12.952116 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.180926 s ] [ CPU TIME: 13.325960 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022354 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.184090 s ] [ CPU TIME: 13.729241 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.234796 -0.052169
C 6.000000 0.000000 -1.234796 -0.052169
C 6.000000 0.000000 0.711065 -1.313935
C 6.000000 0.000000 -0.711065 -1.313935
S 16.000000 0.000000 0.000000 1.149641
H 1.000000 0.000000 2.270319 0.235893
H 1.000000 0.000000 -2.270319 0.235893
H 1.000000 0.000000 1.316382 -2.205444
H 1.000000 0.000000 -1.316382 -2.205444
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0748 Angstrom
Starting slaves
Sorting the map
AO integrals provided:
Size of AO map : 75.8041572570801 MB
Number of AO integrals : 6444674
cpu time : 393.684219000000 s
wall time : 31.6864089965820 s ( x 12.4243873467159 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.126080 GB ] [ VIRT MEM : 8.953453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.762087 s ] [ CPU TIME: 398.249961 s ] <<<<< ..
Read mo_coef
Buffers : 28.68890 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.744041 GB ] [ VIRT MEM : 11.609451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.953987 s ] [ CPU TIME: 409.876978 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.744041 GB ] [ VIRT MEM : 11.609451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.960379 s ] [ CPU TIME: 410.692230 s ] <<<<< ..
1.010101 % in 2.65540599822998 s 190.179687500000 MB
Molecular integrals provided:
Size of MO map 190.179687500000 MB
Number of MO integrals: 9970344
cpu time : 309.158919000000 s
wall time : 3.37429690361023 s ( x 91.6217297503443 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.180085 s ] [ CPU TIME: 712.950472 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.186459 s ] [ CPU TIME: 713.761818 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.224488 s ] [ CPU TIME: 718.592205 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.225258 s ] [ CPU TIME: 718.690312 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.757053 GB ] [ VIRT MEM : 14.594139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305.232358 s ] [ CPU TIME: 3955.691298 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.006821 GB ] [ VIRT MEM : 15.845123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.565147 s ] [ CPU TIME: 4951.117533 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.006821 GB ] [ VIRT MEM : 15.845123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.569023 s ] [ CPU TIME: 4951.117826 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.006821 GB ] [ VIRT MEM : 15.845123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.577611 s ] [ CPU TIME: 4951.118097 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 2845764
* Number of unique beta determinants 2848404
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.296856 GB ] [ VIRT MEM : 35.353840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.315512 s ] [ CPU TIME: 9042.619017 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.296856 GB ] [ VIRT MEM : 35.353840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.316436 s ] [ CPU TIME: 9042.750823 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.296856 GB ] [ VIRT MEM : 35.353840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.319767 s ] [ CPU TIME: 9043.175269 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.309536 GB ] [ VIRT MEM : 35.409325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.502279 s ] [ CPU TIME: 9066.316481 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.309536 GB ] [ VIRT MEM : 35.409325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.506400 s ] [ CPU TIME: 9066.842239 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.310532 GB ] [ VIRT MEM : 35.409325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.599453 s ] [ CPU TIME: 9078.734488 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 19.769028 GB ] [ VIRT MEM : 29.919113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4373.177716 s ] [ CPU TIME: 13969.755009 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.769028 GB ] [ VIRT MEM : 29.919113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4373.177886 s ] [ CPU TIME: 13969.755147 s ] <<<<< ..
* Nuclear repulsion energy 202.7006506490766
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 19.769028 GB ] [ VIRT MEM : 29.919113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4373.188443 s ] [ CPU TIME: 13969.755535 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 24.456806 GB ] [ VIRT MEM : 34.609074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4377.615392 s ] [ CPU TIME: 13999.200145 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.457302 GB ] [ VIRT MEM : 34.609207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4378.094047 s ] [ CPU TIME: 14032.261342 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 26.901711 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.021458 s ] [ CPU TIME: 14207.910702 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.901711 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.071724 s ] [ CPU TIME: 14207.911125 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.151681 s ] [ CPU TIME: 14207.911531 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.163297 s ] [ CPU TIME: 14207.911845 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.178298 s ] [ CPU TIME: 14207.912160 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.235490 s ] [ CPU TIME: 14207.912570 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.244486 s ] [ CPU TIME: 14207.912877 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.257610 s ] [ CPU TIME: 14207.913215 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 26.927063 GB ] [ VIRT MEM : 37.046505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.307517 s ] [ CPU TIME: 14214.144221 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 26.927063 GB ] [ VIRT MEM : 37.046505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.318237 s ] [ CPU TIME: 14215.508958 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.927063 GB ] [ VIRT MEM : 37.046505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.336323 s ] [ CPU TIME: 14217.806297 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 29.427116 GB ] [ VIRT MEM : 39.546997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4396.146541 s ] [ CPU TIME: 14234.746057 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4397.120766 s ] [ CPU TIME: 14359.211579 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4397.222019 s ] [ CPU TIME: 14372.074418 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4397.335504 s ] [ CPU TIME: 14379.318196 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4397.335730 s ] [ CPU TIME: 14379.318389 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 132.4512282498181
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -552.0197539826 0.001939 0.808E-03
1 -552.0246593619 0.001577 0.338E-04
2 -552.0247533188 0.001586 0.417E-05
3 -552.0247674338 0.001596 0.112E-05
4 -552.0247720955 0.001597 0.306E-06
5 -552.0247733048 0.001595 0.730E-07
6 -552.0247735725 0.001595 0.193E-07
7 -552.0247736375 0.001596 0.511E-08
8 -552.0247736538 0.001596 0.127E-08
9 -552.0247736580 0.001596 0.323E-09
10 -552.0247736591 0.001596 0.848E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 117.651485 GB ] [ VIRT MEM : 145.335350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42458.322758 s ] [ CPU TIME: 73152.437344 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.526562 GB ] [ VIRT MEM : 42.207890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42465.743623 s ] [ CPU TIME: 73159.845705 s ] <<<<< ..
* Energy of state 1 -552.0247736590690
* S^2 of state 1 0.1596138543096427E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 26.396660 GB ] [ VIRT MEM : 39.082600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42973.683672 s ] [ CPU TIME: 77539.573865 s ] <<<<< ..
* Number of generators 83885663
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 29.834488 GB ] [ VIRT MEM : 42.521576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42976.373381 s ] [ CPU TIME: 77548.999305 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 30.462151 GB ] [ VIRT MEM : 43.147068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42977.317397 s ] [ CPU TIME: 77669.593955 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 30.462151 GB ] [ VIRT MEM : 43.147068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42977.339218 s ] [ CPU TIME: 77671.955687 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.428471 GB ] [ VIRT MEM : 43.059544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43026.290614 s ] [ CPU TIME: 78204.510978 s ] <<<<< ..
* Number of selectors 83885663
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 41.694920 GB ] [ VIRT MEM : 54.311035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43032.077404 s ] [ CPU TIME: 78238.087772 s ] <<<<< ..
* Number of core MOs 9
* pt2_n_tasks_max 950
* PT2 Energy denominator -552.0247736590690
.. >>>>> [ RES MEM : 49.511276 GB ] [ VIRT MEM : 62.128269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43101.803779 s ] [ CPU TIME: 84658.737963 s ] <<<<< ..
* Number of generators 83885663
* Number of comb teeth 100
.. >>>>> [ RES MEM : 49.511295 GB ] [ VIRT MEM : 62.128269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43103.546188 s ] [ CPU TIME: 84660.480267 s ] <<<<< ..
* Number of selectors 83885663
* pt2_n_tasks_max 950
* Number of tasks 84473593
* Number of fragmented tasks 10090
* Number of threads for PT2 128
* Memory (Gb) 57.07473732534796
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 85
Active MOs:
10 11 12 13 14 15
16 17 18 19 20 21
22 23 24 25 26 27
28 29 30 31 32 33
34 35 36 37 38 39
40 41 42 43 44 45
46 47 48 49 50 51
52 53 54 55 56 57
58 59 60 61 62 63
64 65 66 67 68 69
70 71 72 73 74 75
76 77 78 79 80 81
82 83 84 85 86 87
88 89 90 91 92 93
94
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 81.425793 GB ] [ VIRT MEM : 114.314465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43341.506314 s ] [ CPU TIME: 90279.501939 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 103.902527 GB ] [ VIRT MEM : 156.525528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43353.177219 s ] [ CPU TIME: 91523.572641 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 104.250809 GB ] [ VIRT MEM : 156.525528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43353.317084 s ] [ CPU TIME: 91541.413128 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 104.435814 GB ] [ VIRT MEM : 156.009899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43353.439400 s ] [ CPU TIME: 91555.745766 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 104.731277 GB ] [ VIRT MEM : 153.505962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43353.702612 s ] [ CPU TIME: 91582.233382 s ] <<<<< ..
3 -552.045336 0.312E-02 0.147812 0.197E-01 0.003010 0.492E-03 6743.0566
4 -552.045013 0.212E-02 0.144642 0.137E-01 0.002979 0.332E-03 8029.8672
5 -552.044486 0.170E-02 0.140550 0.112E-01 0.002910 0.261E-03 9113.1998
6 -552.044681 0.138E-02 0.143289 0.949E-02 0.002912 0.210E-03 10184.3375
7 -552.044206 0.126E-02 0.140030 0.865E-02 0.002841 0.191E-03 10924.7128
8 -552.043979 0.111E-02 0.138003 0.774E-02 0.002814 0.167E-03 11934.2993
9 -552.044027 0.976E-03 0.138793 0.683E-02 0.002812 0.147E-03 12893.9206
10 -552.043905 0.879E-03 0.138298 0.611E-02 0.002785 0.134E-03 13060.7957
11 -552.043951 0.794E-03 0.138548 0.552E-02 0.002795 0.121E-03 13233.0460
12 -552.043620 0.799E-03 0.135717 0.580E-02 0.002754 0.118E-03 13732.3706
13 -552.043693 0.737E-03 0.135755 0.533E-02 0.002774 0.110E-03 13947.9667
14 -552.043954 0.732E-03 0.137911 0.540E-02 0.002805 0.107E-03 14393.5080
15 -552.043892 0.683E-03 0.137911 0.502E-02 0.002787 0.101E-03 14709.7840
16 -552.043671 0.676E-03 0.136418 0.493E-02 0.002753 0.100E-03 14765.3068
17 -552.043635 0.636E-03 0.136654 0.463E-02 0.002739 0.952E-04 14987.2518
18 -552.043565 0.603E-03 0.135960 0.442E-02 0.002732 0.900E-04 15291.4166
19 -552.043608 0.572E-03 0.136100 0.418E-02 0.002741 0.855E-04 15719.0110
20 -552.043432 0.570E-03 0.134810 0.417E-02 0.002715 0.850E-04 16248.1001
21 -552.043533 0.551E-03 0.135603 0.404E-02 0.002730 0.820E-04 16353.6250
22 -552.043444 0.533E-03 0.134797 0.394E-02 0.002720 0.788E-04 16547.2184
23 -552.043360 0.516E-03 0.134234 0.380E-02 0.002708 0.763E-04 16690.0505
24 -552.043264 0.504E-03 0.133504 0.372E-02 0.002694 0.744E-04 16933.9041
25 -552.043395 0.501E-03 0.134906 0.383E-02 0.002706 0.723E-04 17060.9168
26 -552.043185 0.526E-03 0.133343 0.401E-02 0.002676 0.756E-04 17275.3424
27 -552.043139 0.508E-03 0.132877 0.388E-02 0.002672 0.729E-04 17704.4127
28 -552.042996 0.510E-03 0.131996 0.384E-02 0.002648 0.741E-04 18122.0494
29 -552.043026 0.492E-03 0.132246 0.371E-02 0.002652 0.715E-04 18389.3006
30 -552.042905 0.491E-03 0.131213 0.373E-02 0.002638 0.704E-04 18842.0625
31 -552.042919 0.475E-03 0.131269 0.361E-02 0.002640 0.681E-04 19045.9313
32 -552.042761 0.486E-03 0.130108 0.368E-02 0.002618 0.697E-04 19315.5063
33 -552.042654 0.483E-03 0.129266 0.367E-02 0.002603 0.691E-04 19583.2925
34 -552.042662 0.469E-03 0.129187 0.356E-02 0.002606 0.671E-04 19756.6021
35 -552.042543 0.471E-03 0.128222 0.359E-02 0.002590 0.671E-04 19910.7305
36 -552.042546 0.457E-03 0.128355 0.349E-02 0.002589 0.652E-04 20092.1882
37 -552.042493 0.448E-03 0.128041 0.341E-02 0.002581 0.639E-04 20221.9013
38 -552.042564 0.442E-03 0.128507 0.335E-02 0.002591 0.631E-04 20350.7973
39 -552.042533 0.431E-03 0.128177 0.328E-02 0.002588 0.615E-04 20614.5970
40 -552.042527 0.420E-03 0.128140 0.320E-02 0.002587 0.599E-04 20752.1133
41 -552.042609 0.418E-03 0.128737 0.318E-02 0.002599 0.596E-04 20961.4265
42 -552.042627 0.409E-03 0.128846 0.310E-02 0.002601 0.582E-04 21105.7780
43 -552.042503 0.418E-03 0.127808 0.320E-02 0.002586 0.588E-04 21335.7568
44 -552.042526 0.409E-03 0.127916 0.313E-02 0.002590 0.576E-04 21418.9395
45 -552.042524 0.399E-03 0.127966 0.306E-02 0.002588 0.563E-04 21453.8222
46 -552.042519 0.391E-03 0.127952 0.299E-02 0.002587 0.551E-04 21458.5084
47 -552.042472 0.385E-03 0.127621 0.295E-02 0.002580 0.543E-04 21772.0581
48 -552.042560 0.387E-03 0.128333 0.297E-02 0.002591 0.544E-04 21797.8984
49 -552.042533 0.380E-03 0.128123 0.292E-02 0.002587 0.534E-04 21955.2132
50 -552.042514 0.373E-03 0.127931 0.286E-02 0.002586 0.524E-04 22140.4255
51 -552.042555 0.368E-03 0.128209 0.282E-02 0.002592 0.517E-04 22154.8582
52 -552.042522 0.362E-03 0.127874 0.278E-02 0.002589 0.508E-04 22388.6717
53 -552.042572 0.358E-03 0.128329 0.277E-02 0.002595 0.501E-04 22463.0615
54 -552.042607 0.354E-03 0.128764 0.275E-02 0.002597 0.492E-04 22474.5440
55 -552.042600 0.347E-03 0.128736 0.270E-02 0.002596 0.483E-04 22704.7530
56 -552.042544 0.346E-03 0.128227 0.270E-02 0.002589 0.479E-04 22731.3061
58 -552.042577 0.344E-03 0.128455 0.268E-02 0.002594 0.476E-04 22814.5841
60 -552.042541 0.334E-03 0.128161 0.260E-02 0.002590 0.462E-04 22984.9926
61 -552.042520 0.329E-03 0.127976 0.256E-02 0.002587 0.456E-04 23077.9204
62 -552.042543 0.325E-03 0.128083 0.252E-02 0.002591 0.450E-04 23158.8102
63 -552.042492 0.323E-03 0.127680 0.251E-02 0.002585 0.448E-04 23331.2140
65 -552.042503 0.316E-03 0.127752 0.245E-02 0.002587 0.440E-04 23418.8446
66 -552.042558 0.316E-03 0.128244 0.246E-02 0.002593 0.438E-04 23422.1979
67 -552.042571 0.312E-03 0.128488 0.244E-02 0.002593 0.432E-04 23501.9620
68 -552.042612 0.310E-03 0.128940 0.244E-02 0.002596 0.426E-04 23541.0544
69 -552.042584 0.306E-03 0.128756 0.241E-02 0.002593 0.422E-04 23763.2460
71 -552.042527 0.306E-03 0.128326 0.241E-02 0.002585 0.421E-04 23861.0891
73 -552.042518 0.299E-03 0.128203 0.235E-02 0.002584 0.411E-04 24010.3067
74 -552.042552 0.297E-03 0.128468 0.233E-02 0.002588 0.408E-04 24158.6920
75 -552.042522 0.294E-03 0.128223 0.231E-02 0.002584 0.404E-04 24223.7794
77 -552.042581 0.289E-03 0.128616 0.227E-02 0.002593 0.398E-04 24448.5257
78 -552.042597 0.286E-03 0.128726 0.224E-02 0.002595 0.394E-04 24589.5680
80 -552.042614 0.283E-03 0.128950 0.224E-02 0.002596 0.388E-04 24701.5360
81 -552.042642 0.281E-03 0.129328 0.224E-02 0.002597 0.384E-04 24789.1528
82 -552.042653 0.278E-03 0.129368 0.221E-02 0.002600 0.380E-04 24862.4529
84 -552.042665 0.274E-03 0.129432 0.218E-02 0.002602 0.374E-04 25085.5108
85 -552.042641 0.272E-03 0.129244 0.216E-02 0.002598 0.371E-04 25126.0748
86 -552.042646 0.268E-03 0.129324 0.213E-02 0.002599 0.367E-04 25207.6354
87 -552.042637 0.265E-03 0.129374 0.211E-02 0.002596 0.364E-04 25305.4108
89 -552.042598 0.265E-03 0.129121 0.209E-02 0.002590 0.367E-04 25472.5239
90 -552.042577 0.263E-03 0.128953 0.207E-02 0.002587 0.364E-04 25480.5075
91 -552.042578 0.260E-03 0.128987 0.205E-02 0.002587 0.360E-04 25671.2683
93 -552.042522 0.258E-03 0.128524 0.203E-02 0.002579 0.356E-04 25821.3688
94 -552.042519 0.255E-03 0.128499 0.201E-02 0.002579 0.352E-04 25848.2229
95 -552.042555 0.255E-03 0.128787 0.201E-02 0.002583 0.351E-04 25890.6246
96 -552.042524 0.255E-03 0.128580 0.200E-02 0.002579 0.351E-04 26040.5573
97 -552.042554 0.254E-03 0.128722 0.199E-02 0.002584 0.352E-04 26150.8218
98 -552.042586 0.253E-03 0.129036 0.199E-02 0.002587 0.350E-04 26184.4898
99 -552.042594 0.251E-03 0.129119 0.197E-02 0.002588 0.346E-04 26212.4937
100 -552.042633 0.252E-03 0.129381 0.197E-02 0.002594 0.348E-04 26232.5102
103 -552.042609 0.248E-03 0.129165 0.194E-02 0.002591 0.343E-04 26477.2826
104 -552.042603 0.245E-03 0.129111 0.192E-02 0.002590 0.339E-04 26576.4276
105 -552.042602 0.243E-03 0.129073 0.190E-02 0.002591 0.336E-04 26759.7504
107 -552.042609 0.240E-03 0.129042 0.187E-02 0.002593 0.333E-04 26793.0469
109 -552.042655 0.238E-03 0.129434 0.186E-02 0.002599 0.329E-04 26867.4385
110 -552.042637 0.236E-03 0.129285 0.185E-02 0.002597 0.327E-04 26917.8926
111 -552.042602 0.237E-03 0.128999 0.186E-02 0.002592 0.327E-04 26950.9350
112 -552.042592 0.235E-03 0.128902 0.185E-02 0.002591 0.324E-04 27128.8783
113 -552.042582 0.233E-03 0.128832 0.183E-02 0.002589 0.322E-04 27207.5320
114 -552.042598 0.232E-03 0.128926 0.182E-02 0.002592 0.320E-04 27256.7055
115 -552.042592 0.230E-03 0.128859 0.180E-02 0.002592 0.318E-04 27307.5455
117 -552.042625 0.233E-03 0.129081 0.182E-02 0.002597 0.322E-04 27335.3528
118 -552.042649 0.232E-03 0.129419 0.183E-02 0.002598 0.320E-04 27519.5123
119 -552.042606 0.234E-03 0.129079 0.185E-02 0.002592 0.322E-04 27544.9911
120 -552.042666 0.240E-03 0.129580 0.190E-02 0.002599 0.327E-04 27600.6171
121 -552.042624 0.241E-03 0.129244 0.192E-02 0.002594 0.329E-04 27607.7118
122 -552.042693 0.249E-03 0.129770 0.197E-02 0.002603 0.338E-04 27682.9265
123 -552.042681 0.247E-03 0.129695 0.196E-02 0.002601 0.336E-04 27938.0260
124 -552.042674 0.245E-03 0.129690 0.194E-02 0.002600 0.333E-04 27965.0138
125 -552.042689 0.244E-03 0.129766 0.193E-02 0.002602 0.332E-04 28207.5419
126 -552.042707 0.242E-03 0.129963 0.192E-02 0.002603 0.329E-04 28277.4184
128 -552.042738 0.241E-03 0.130300 0.192E-02 0.002606 0.326E-04 28368.8972
129 -552.042718 0.240E-03 0.130158 0.192E-02 0.002603 0.325E-04 28535.6026
130 -552.042720 0.239E-03 0.130122 0.190E-02 0.002604 0.323E-04 28547.3874
131 -552.042721 0.237E-03 0.130192 0.189E-02 0.002603 0.321E-04 28622.0164
134 -552.042729 0.233E-03 0.130339 0.186E-02 0.002603 0.315E-04 28659.0096
135 -552.042783 0.237E-03 0.130751 0.189E-02 0.002611 0.321E-04 28849.4580
136 -552.042813 0.237E-03 0.131054 0.190E-02 0.002613 0.320E-04 28942.3293
137 -552.042836 0.237E-03 0.131239 0.189E-02 0.002616 0.319E-04 28961.8956
138 -552.042831 0.235E-03 0.131147 0.188E-02 0.002617 0.317E-04 29052.2050
139 -552.042841 0.233E-03 0.131219 0.187E-02 0.002618 0.315E-04 29217.0316
141 -552.042882 0.232E-03 0.131482 0.186E-02 0.002624 0.314E-04 29284.8290
142 -552.042831 0.236E-03 0.131111 0.188E-02 0.002617 0.320E-04 29305.1777
143 -552.042858 0.236E-03 0.131331 0.188E-02 0.002620 0.320E-04 29388.7657
144 -552.042884 0.236E-03 0.131564 0.188E-02 0.002623 0.319E-04 29584.0890
146 -552.042854 0.234E-03 0.131314 0.187E-02 0.002619 0.316E-04 29643.8238
147 -552.042870 0.233E-03 0.131424 0.186E-02 0.002622 0.315E-04 29683.4206
148 -552.042856 0.232E-03 0.131309 0.185E-02 0.002620 0.314E-04 29889.6189
149 -552.042843 0.231E-03 0.131210 0.184E-02 0.002618 0.312E-04 29969.4321
150 -552.042855 0.229E-03 0.131257 0.183E-02 0.002621 0.311E-04 29998.2809
152 -552.042848 0.227E-03 0.131273 0.180E-02 0.002619 0.308E-04 30071.2641
153 -552.042841 0.225E-03 0.131251 0.179E-02 0.002617 0.306E-04 30269.0066
154 -552.042858 0.225E-03 0.131383 0.179E-02 0.002619 0.305E-04 30359.3200
155 -552.042844 0.224E-03 0.131280 0.178E-02 0.002617 0.304E-04 30405.8933
156 -552.042873 0.224E-03 0.131509 0.178E-02 0.002621 0.304E-04 30606.4845
157 -552.042848 0.224E-03 0.131310 0.178E-02 0.002618 0.304E-04 30665.8701
158 -552.042825 0.224E-03 0.131152 0.178E-02 0.002615 0.304E-04 30714.8000
160 -552.042843 0.222E-03 0.131291 0.176E-02 0.002617 0.301E-04 30912.7288
162 -552.042843 0.220E-03 0.131245 0.175E-02 0.002618 0.298E-04 30947.1637
163 -552.042886 0.223E-03 0.131584 0.177E-02 0.002623 0.302E-04 31070.4589
165 -552.042880 0.220E-03 0.131524 0.175E-02 0.002623 0.299E-04 31092.3660
167 -552.042949 0.223E-03 0.132054 0.177E-02 0.002631 0.302E-04 31276.4345
168 -552.042976 0.223E-03 0.132276 0.177E-02 0.002635 0.302E-04 31341.6456
169 -552.042970 0.222E-03 0.132249 0.176E-02 0.002634 0.300E-04 31430.4595
171 -552.042965 0.220E-03 0.132151 0.174E-02 0.002634 0.297E-04 31619.7551
172 -552.042958 0.219E-03 0.132082 0.173E-02 0.002633 0.295E-04 31695.6170
173 -552.042948 0.217E-03 0.132023 0.173E-02 0.002632 0.294E-04 31788.4291
175 -552.042905 0.217E-03 0.131692 0.172E-02 0.002626 0.294E-04 31959.1632
176 -552.042915 0.216E-03 0.131780 0.172E-02 0.002627 0.292E-04 32038.7251
178 -552.042939 0.216E-03 0.131991 0.172E-02 0.002629 0.291E-04 32137.1395
181 -552.042884 0.215E-03 0.131573 0.171E-02 0.002622 0.290E-04 32285.3505
182 -552.042882 0.214E-03 0.131543 0.170E-02 0.002622 0.288E-04 32373.6239
186 -552.042866 0.210E-03 0.131380 0.167E-02 0.002620 0.283E-04 32496.3056
188 -552.042852 0.208E-03 0.131319 0.165E-02 0.002617 0.281E-04 32607.4229
189 -552.042851 0.207E-03 0.131325 0.164E-02 0.002617 0.279E-04 32642.6846
190 -552.042885 0.208E-03 0.131657 0.167E-02 0.002620 0.280E-04 32714.3086
191 -552.042883 0.207E-03 0.131645 0.166E-02 0.002620 0.279E-04 32852.7578
192 -552.042886 0.206E-03 0.131667 0.165E-02 0.002620 0.277E-04 32914.6513
193 -552.042887 0.205E-03 0.131701 0.164E-02 0.002620 0.276E-04 32987.0599
194 -552.042896 0.204E-03 0.131774 0.163E-02 0.002621 0.274E-04 33054.8947
197 -552.042924 0.202E-03 0.131921 0.161E-02 0.002626 0.272E-04 33218.7217
198 -552.042928 0.201E-03 0.131945 0.160E-02 0.002627 0.271E-04 33314.4252
199 -552.042932 0.200E-03 0.131941 0.160E-02 0.002628 0.269E-04 33341.3340
201 -552.042916 0.201E-03 0.131810 0.160E-02 0.002626 0.270E-04 33371.2127
202 -552.042904 0.200E-03 0.131682 0.160E-02 0.002625 0.269E-04 33395.2932
205 -552.042910 0.197E-03 0.131690 0.158E-02 0.002626 0.266E-04 33414.0936
206 -552.042898 0.197E-03 0.131584 0.157E-02 0.002625 0.265E-04 33576.8192
207 -552.042898 0.196E-03 0.131570 0.156E-02 0.002625 0.264E-04 33688.6381
208 -552.042896 0.195E-03 0.131592 0.156E-02 0.002624 0.263E-04 33706.0196
209 -552.042868 0.196E-03 0.131359 0.157E-02 0.002621 0.263E-04 33737.4117
213 -552.042823 0.195E-03 0.130995 0.156E-02 0.002615 0.261E-04 33746.6778
214 -552.042875 0.201E-03 0.131483 0.162E-02 0.002621 0.266E-04 33936.5231
215 -552.042868 0.200E-03 0.131415 0.162E-02 0.002620 0.265E-04 34010.3690
216 -552.042862 0.199E-03 0.131376 0.161E-02 0.002619 0.264E-04 34077.1279
218 -552.042861 0.198E-03 0.131352 0.160E-02 0.002619 0.262E-04 34115.5173
219 -552.042901 0.201E-03 0.131676 0.163E-02 0.002624 0.266E-04 34132.0170
220 -552.042914 0.200E-03 0.131794 0.162E-02 0.002625 0.265E-04 34294.9065
221 -552.042919 0.199E-03 0.131831 0.162E-02 0.002626 0.264E-04 34379.2980
222 -552.042896 0.200E-03 0.131663 0.162E-02 0.002623 0.264E-04 34429.9987
226 -552.042863 0.198E-03 0.131420 0.160E-02 0.002618 0.261E-04 34606.1854
227 -552.042859 0.197E-03 0.131391 0.159E-02 0.002617 0.260E-04 34665.0073
228 -552.042859 0.196E-03 0.131383 0.159E-02 0.002618 0.259E-04 34718.4628
229 -552.042857 0.195E-03 0.131342 0.158E-02 0.002618 0.258E-04 34769.9437
231 -552.042874 0.195E-03 0.131474 0.158E-02 0.002620 0.258E-04 34944.5481
232 -552.042873 0.194E-03 0.131467 0.157E-02 0.002620 0.256E-04 35030.2161
234 -552.042871 0.192E-03 0.131438 0.156E-02 0.002620 0.255E-04 35110.6786
239 -552.042857 0.190E-03 0.131258 0.153E-02 0.002619 0.252E-04 35141.3058
240 -552.042846 0.189E-03 0.131169 0.153E-02 0.002618 0.251E-04 35158.4514
241 -552.042844 0.188E-03 0.131130 0.152E-02 0.002618 0.250E-04 35302.6786
242 -552.042856 0.188E-03 0.131215 0.152E-02 0.002620 0.250E-04 35407.5337
244 -552.042840 0.187E-03 0.131100 0.151E-02 0.002617 0.248E-04 35452.7247
247 -552.042828 0.185E-03 0.131019 0.149E-02 0.002616 0.246E-04 35466.6203
248 -552.042827 0.184E-03 0.131002 0.149E-02 0.002615 0.245E-04 35686.3617
250 -552.042815 0.184E-03 0.130918 0.148E-02 0.002614 0.244E-04 35730.5510
251 -552.042819 0.183E-03 0.130936 0.148E-02 0.002615 0.243E-04 35794.3430
254 -552.042826 0.181E-03 0.131011 0.146E-02 0.002615 0.241E-04 35803.5682
255 -552.042825 0.181E-03 0.130999 0.146E-02 0.002615 0.240E-04 35984.7428
256 -552.042829 0.180E-03 0.131024 0.145E-02 0.002615 0.239E-04 36038.4171
257 -552.042829 0.179E-03 0.131018 0.145E-02 0.002616 0.238E-04 36097.2065
258 -552.042854 0.180E-03 0.131212 0.145E-02 0.002619 0.240E-04 36137.4751
260 -552.042860 0.179E-03 0.131273 0.145E-02 0.002619 0.238E-04 36326.3963
263 -552.042844 0.178E-03 0.131191 0.143E-02 0.002616 0.236E-04 36413.5073
264 -552.042843 0.177E-03 0.131188 0.143E-02 0.002616 0.235E-04 36478.2721
266 -552.042839 0.176E-03 0.131135 0.142E-02 0.002616 0.234E-04 36483.3065
267 -552.042827 0.175E-03 0.131049 0.141E-02 0.002614 0.234E-04 36666.7585
268 -552.042816 0.175E-03 0.130960 0.141E-02 0.002613 0.233E-04 36687.4155
269 -552.042831 0.175E-03 0.131072 0.141E-02 0.002615 0.233E-04 36791.4360
270 -552.042820 0.175E-03 0.130986 0.141E-02 0.002613 0.233E-04 36811.1324
271 -552.042819 0.174E-03 0.130947 0.140E-02 0.002614 0.232E-04 36815.8265
272 -552.042833 0.174E-03 0.131107 0.141E-02 0.002615 0.232E-04 36819.7406
273 -552.042843 0.174E-03 0.131188 0.141E-02 0.002616 0.232E-04 36825.3874
275 -552.042826 0.174E-03 0.131071 0.140E-02 0.002614 0.232E-04 37027.7481
276 -552.042834 0.173E-03 0.131130 0.140E-02 0.002615 0.231E-04 37051.3728
277 -552.042829 0.173E-03 0.131086 0.139E-02 0.002614 0.230E-04 37142.1342
278 -552.042829 0.172E-03 0.131098 0.139E-02 0.002614 0.229E-04 37171.1235
283 -552.042792 0.172E-03 0.130779 0.139E-02 0.002610 0.228E-04 37192.3235
284 -552.042788 0.171E-03 0.130741 0.138E-02 0.002609 0.227E-04 37363.0768
286 -552.042775 0.170E-03 0.130615 0.137E-02 0.002608 0.226E-04 37388.9626
287 -552.042772 0.170E-03 0.130593 0.137E-02 0.002608 0.225E-04 37437.6088
288 -552.042775 0.169E-03 0.130625 0.137E-02 0.002608 0.225E-04 37512.6486
289 -552.042775 0.168E-03 0.130638 0.136E-02 0.002608 0.224E-04 37530.3779
292 -552.042795 0.169E-03 0.130798 0.136E-02 0.002610 0.224E-04 37644.0044
293 -552.042808 0.169E-03 0.130931 0.137E-02 0.002612 0.224E-04 37729.6098
294 -552.042819 0.169E-03 0.131002 0.136E-02 0.002613 0.223E-04 37807.0018
295 -552.042825 0.168E-03 0.131054 0.136E-02 0.002614 0.223E-04 37817.5441
296 -552.042828 0.168E-03 0.131073 0.136E-02 0.002614 0.222E-04 37856.3613
297 -552.042840 0.167E-03 0.131156 0.135E-02 0.002616 0.222E-04 37892.1608
299 -552.042838 0.166E-03 0.131122 0.135E-02 0.002616 0.221E-04 38022.2928
300 -552.042829 0.166E-03 0.131040 0.134E-02 0.002615 0.220E-04 38041.8646
301 -552.042837 0.166E-03 0.131112 0.134E-02 0.002616 0.219E-04 38068.2303
302 -552.042830 0.165E-03 0.131047 0.134E-02 0.002616 0.219E-04 38122.0225
303 -552.042811 0.166E-03 0.130898 0.134E-02 0.002613 0.220E-04 38150.0486
304 -552.042816 0.165E-03 0.130936 0.134E-02 0.002614 0.219E-04 38167.8200
305 -552.042814 0.165E-03 0.130904 0.134E-02 0.002614 0.218E-04 38194.0756
306 -552.042810 0.164E-03 0.130869 0.133E-02 0.002613 0.218E-04 38252.9931
307 -552.042811 0.164E-03 0.130860 0.133E-02 0.002614 0.217E-04 38329.5982
308 -552.042811 0.163E-03 0.130874 0.132E-02 0.002614 0.216E-04 38430.8412
310 -552.042805 0.162E-03 0.130841 0.131E-02 0.002613 0.215E-04 38491.0811
311 -552.042813 0.162E-03 0.130936 0.131E-02 0.002613 0.215E-04 38531.0439
312 -552.042802 0.162E-03 0.130867 0.131E-02 0.002611 0.215E-04 38616.6981
314 -552.042831 0.162E-03 0.131129 0.132E-02 0.002615 0.215E-04 38664.5084
316 -552.042827 0.162E-03 0.131080 0.131E-02 0.002614 0.214E-04 38721.2094
317 -552.042823 0.161E-03 0.131052 0.131E-02 0.002614 0.213E-04 38829.6220
318 -552.042822 0.161E-03 0.131019 0.131E-02 0.002614 0.213E-04 38846.9170
319 -552.042826 0.160E-03 0.131066 0.130E-02 0.002614 0.212E-04 38864.8604
320 -552.042827 0.160E-03 0.131065 0.130E-02 0.002615 0.211E-04 38976.7859
322 -552.042839 0.159E-03 0.131190 0.129E-02 0.002616 0.210E-04 39031.4001
324 -552.042815 0.159E-03 0.130985 0.129E-02 0.002613 0.210E-04 39055.4123
325 -552.042809 0.159E-03 0.130949 0.129E-02 0.002612 0.210E-04 39109.1303
326 -552.042807 0.158E-03 0.130911 0.129E-02 0.002612 0.209E-04 39151.2543
328 -552.042819 0.158E-03 0.131038 0.128E-02 0.002613 0.208E-04 39209.1596
330 -552.042822 0.157E-03 0.131056 0.128E-02 0.002614 0.207E-04 39335.8766
331 -552.042817 0.157E-03 0.130993 0.128E-02 0.002614 0.207E-04 39394.6958
334 -552.042814 0.157E-03 0.130948 0.128E-02 0.002613 0.207E-04 39444.6799
336 -552.042803 0.156E-03 0.130859 0.127E-02 0.002612 0.206E-04 39493.1039
337 -552.042809 0.156E-03 0.130897 0.127E-02 0.002613 0.206E-04 39506.2494
339 -552.042800 0.155E-03 0.130807 0.126E-02 0.002612 0.205E-04 39524.4837
340 -552.042787 0.155E-03 0.130705 0.126E-02 0.002610 0.205E-04 39546.6004
343 -552.042789 0.154E-03 0.130719 0.125E-02 0.002611 0.204E-04 39698.1543
344 -552.042785 0.154E-03 0.130698 0.125E-02 0.002610 0.203E-04 39707.6999
346 -552.042786 0.153E-03 0.130684 0.124E-02 0.002610 0.202E-04 39787.1872
347 -552.042772 0.153E-03 0.130575 0.125E-02 0.002608 0.202E-04 39831.9616
348 -552.042762 0.153E-03 0.130505 0.124E-02 0.002607 0.202E-04 39867.0610
349 -552.042767 0.153E-03 0.130547 0.124E-02 0.002608 0.202E-04 39886.5567
352 -552.042765 0.152E-03 0.130509 0.123E-02 0.002608 0.200E-04 40057.7084
354 -552.042776 0.151E-03 0.130594 0.123E-02 0.002609 0.199E-04 40075.1525
357 -552.042771 0.150E-03 0.130534 0.122E-02 0.002609 0.198E-04 40184.0546
358 -552.042777 0.149E-03 0.130585 0.121E-02 0.002610 0.197E-04 40196.1318
359 -552.042784 0.149E-03 0.130657 0.121E-02 0.002610 0.197E-04 40221.2325
360 -552.042792 0.149E-03 0.130704 0.121E-02 0.002611 0.197E-04 40392.1164
367 -552.042811 0.149E-03 0.130843 0.121E-02 0.002614 0.196E-04 40401.5936
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.613596168321337E-003
-------
.. >>>>> [ RES MEM : 48.587757 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83880.062848 s ] [ CPU TIME: 5207047.814368 s ] <<<<< ..
* Number of generators 83885663
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.587776 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83881.875752 s ] [ CPU TIME: 5207049.626971 s ] <<<<< ..
* Number of selectors 83885663
* pt2_n_tasks_max 950
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9750805067893723
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -552.02477366
# PT2 -0.01803283 0.00014828
# rPT2 -0.01798582 0.00014789
#
# E+PT2 -552.04280649 0.00014828
# E+rPT2 -552.04275948 0.00014789
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 1.596138543096427E-003
E = -552.024773659069
Variance = 0.130811227137403 +/- 1.204712658747057E-003
PT norm = 5.112334269510687E-002 +/- 1.913685197940948E-004
PT2 = -1.803282712929792E-002 +/- 1.482798151208091E-004
rPT2 = -1.798581946047191E-002 +/- 1.478932818061600E-004
E+PT2 = -552.042806486198 +/- 1.482798151208091E-004
E+rPT2 = -552.042759478529 +/- 1.478932818061600E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 51.713017 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83918.931951 s ] [ CPU TIME: 5211005.321057 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 202.700650649077
Ven = -1710.65819800543
Vee = 403.871650901096
Vecp = 0.000000000000000E+000
T = 552.061122796184
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.713280 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84322.993997 s ] [ CPU TIME: 5262656.804948 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.713310 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84323.020001 s ] [ CPU TIME: 5262660.102222 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.713314 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84323.059269 s ] [ CPU TIME: 5262665.083025 s ] <<<<< ..
Wall time: 23:25:32

8727
output/triazine_opt.fci.out Normal file
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1635
output/triazine_opt.fci2.out Normal file
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640
output/triazine_opt.fci3.out Normal file
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@ -0,0 +1,640 @@
Master : irene4239
Slaves : irene4242,irene4262,irene5402,irene4240,irene4241,irene5401,irene5400,irene4261,irene5415
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform triazine_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:25:52
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : triazine_opt
Task server running : tcp://10.131.1.60:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000283 s ] [ CPU TIME: 0.042519 s ] <<<<< ..
* mo_num 99
MO map initialized: 12253725
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018833 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046599 s ] [ CPU TIME: 0.242121 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050764 s ] [ CPU TIME: 0.773772 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070122 s ] [ CPU TIME: 3.231760 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103544 s ] [ CPU TIME: 7.476633 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107718 s ] [ CPU TIME: 7.999938 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.108391 s ] [ CPU TIME: 8.087609 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.112103 s ] [ CPU TIME: 8.543664 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.112990 s ] [ CPU TIME: 8.656098 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019352 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117997 s ] [ CPU TIME: 9.242178 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019402 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122391 s ] [ CPU TIME: 9.752844 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019402 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.123625 s ] [ CPU TIME: 9.910380 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019573 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.126971 s ] [ CPU TIME: 10.328744 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022049 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.236920 s ] [ CPU TIME: 19.506492 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.239507 s ] [ CPU TIME: 19.838791 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.243472 s ] [ CPU TIME: 20.343135 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022339 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246894 s ] [ CPU TIME: 20.778089 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022362 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.250173 s ] [ CPU TIME: 21.195377 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -1.118759 -0.645916
C 6.000000 0.000000 0.000000 1.291831
C 6.000000 0.000000 1.118759 -0.645916
N 7.000000 0.000000 -1.188663 0.686275
N 7.000000 0.000000 1.188663 0.686275
N 7.000000 0.000000 0.000000 -1.372550
H 1.000000 0.000000 2.054778 -1.186327
H 1.000000 0.000000 -2.054778 -1.186327
H 1.000000 0.000000 0.000000 2.372653
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0808 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 93.1132259368896 MB
Number of AO integrals : 8083149
cpu time : 323.029777000000 s
wall time : 2.82902097702026 s ( x 114.184298958518 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.143921 GB ] [ VIRT MEM : 8.970181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.933957 s ] [ CPU TIME: 330.549054 s ] <<<<< ..
Read mo_coef
Buffers : 34.05917 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.903919 GB ] [ VIRT MEM : 11.633568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.030571 s ] [ CPU TIME: 339.770114 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.903919 GB ] [ VIRT MEM : 11.633568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.043792 s ] [ CPU TIME: 341.452494 s ] <<<<< ..
98.09524 % in 2.97420406341553 s 233.495635986328 MB
Molecular integrals provided:
Size of MO map 233.724155426025 MB
Number of MO integrals: 12252444
cpu time : 406.422529000000 s
wall time : 4.21747493743896 s ( x 96.3663175309342 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.152492 s ] [ CPU TIME: 737.229638 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.153826 s ] [ CPU TIME: 737.399856 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.176668 s ] [ CPU TIME: 740.295878 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.177355 s ] [ CPU TIME: 740.386884 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.993374 GB ] [ VIRT MEM : 14.857197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.837016 s ] [ CPU TIME: 3986.075267 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.243549 GB ] [ VIRT MEM : 16.108181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.485155 s ] [ CPU TIME: 4906.360922 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.243549 GB ] [ VIRT MEM : 16.108181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.485827 s ] [ CPU TIME: 4906.361213 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.243549 GB ] [ VIRT MEM : 16.108181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.489184 s ] [ CPU TIME: 4906.361471 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3100727
* Number of unique beta determinants 3102929
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.700516 GB ] [ VIRT MEM : 35.618984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.575393 s ] [ CPU TIME: 9112.531628 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.700516 GB ] [ VIRT MEM : 35.618984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.592398 s ] [ CPU TIME: 9114.200527 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.700516 GB ] [ VIRT MEM : 35.618984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.594269 s ] [ CPU TIME: 9114.384673 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.708302 GB ] [ VIRT MEM : 35.674469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.779122 s ] [ CPU TIME: 9137.878587 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.708302 GB ] [ VIRT MEM : 35.674469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.786274 s ] [ CPU TIME: 9138.789512 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.711147 GB ] [ VIRT MEM : 35.674469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.873296 s ] [ CPU TIME: 9149.928034 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 20.171055 GB ] [ VIRT MEM : 30.194412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4810.924786 s ] [ CPU TIME: 14396.851369 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.171055 GB ] [ VIRT MEM : 30.194412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4810.924958 s ] [ CPU TIME: 14396.851509 s ] <<<<< ..
* Nuclear repulsion energy 212.1077264149157
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 20.171192 GB ] [ VIRT MEM : 30.194412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4810.969402 s ] [ CPU TIME: 14396.851913 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 24.858791 GB ] [ VIRT MEM : 34.884373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4815.651057 s ] [ CPU TIME: 14426.284378 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.859238 GB ] [ VIRT MEM : 34.884506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4815.885774 s ] [ CPU TIME: 14440.576656 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 27.307903 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.059380 s ] [ CPU TIME: 14626.211226 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.307903 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.074488 s ] [ CPU TIME: 14626.211717 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.104481 s ] [ CPU TIME: 14626.212219 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.116351 s ] [ CPU TIME: 14626.212604 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.132459 s ] [ CPU TIME: 14626.212966 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.166978 s ] [ CPU TIME: 14626.213379 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.196589 s ] [ CPU TIME: 14626.213809 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.208845 s ] [ CPU TIME: 14626.214139 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 27.319813 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.371487 s ] [ CPU TIME: 14646.819906 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 27.319813 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.433474 s ] [ CPU TIME: 14652.270738 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 27.319813 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.456303 s ] [ CPU TIME: 14652.271067 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 29.819073 GB ] [ VIRT MEM : 39.795532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4834.105437 s ] [ CPU TIME: 14652.906151 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4835.013582 s ] [ CPU TIME: 14769.053929 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4835.022534 s ] [ CPU TIME: 14770.193722 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4835.063449 s ] [ CPU TIME: 14775.390976 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4835.063711 s ] [ CPU TIME: 14775.423445 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 133.7872131839395
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5865415612 0.002502 0.103E-02
1 -279.5937951787 0.002109 0.334E-04
2 -279.5939198617 0.002119 0.487E-05
3 -279.5939387515 0.002129 0.117E-05
4 -279.5939442867 0.002131 0.279E-06
5 -279.5939455871 0.002129 0.630E-07
6 -279.5939458758 0.002128 0.176E-07
7 -279.5939459513 0.002127 0.470E-08
8 -279.5939459723 0.002127 0.148E-08
9 -279.5939459784 0.002127 0.429E-09
10 -279.5939459803 0.002127 0.123E-09
11 -279.5939459808 0.002126 0.391E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 121.789467 GB ] [ VIRT MEM : 145.590172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48625.961134 s ] [ CPU TIME: 95870.241347 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.914539 GB ] [ VIRT MEM : 42.462711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48634.428099 s ] [ CPU TIME: 95878.707283 s ] <<<<< ..
* Energy of state 1 -279.5939459808252
* S^2 of state 1 0.2126406269170540E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 26.782284 GB ] [ VIRT MEM : 39.337421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49105.876863 s ] [ CPU TIME: 99656.608861 s ] <<<<< ..
* Number of generators 83885838
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 30.198547 GB ] [ VIRT MEM : 42.730007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49109.042886 s ] [ CPU TIME: 99659.603744 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 30.828869 GB ] [ VIRT MEM : 43.355499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49109.950875 s ] [ CPU TIME: 99775.714820 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 30.828922 GB ] [ VIRT MEM : 43.355499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49110.026155 s ] [ CPU TIME: 99781.714197 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.814751 GB ] [ VIRT MEM : 43.304256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49160.985459 s ] [ CPU TIME: 100377.621695 s ] <<<<< ..
* Number of selectors 83885838
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.076275 GB ] [ VIRT MEM : 54.555748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49166.868175 s ] [ CPU TIME: 100409.217717 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.5939459808252
.. >>>>> [ RES MEM : 49.897335 GB ] [ VIRT MEM : 62.372982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49240.204176 s ] [ CPU TIME: 107301.326117 s ] <<<<< ..
* Number of generators 83885838
* Number of comb teeth 100
.. >>>>> [ RES MEM : 49.897335 GB ] [ VIRT MEM : 62.372982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49241.949734 s ] [ CPU TIME: 107303.071575 s ] <<<<< ..
* Number of selectors 83885838
* pt2_n_tasks_max 870
* Number of tasks 84703524
* Number of fragmented tasks 15687
* Number of threads for PT2 128
* Memory (Gb) 60.38891599424183
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 93
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 83.168770 GB ] [ VIRT MEM : 116.184177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49478.963907 s ] [ CPU TIME: 112632.796273 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 102.049282 GB ] [ VIRT MEM : 151.266991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49489.744291 s ] [ CPU TIME: 113830.361231 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 102.073452 GB ] [ VIRT MEM : 151.266991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49489.746461 s ] [ CPU TIME: 113830.642340 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 102.074245 GB ] [ VIRT MEM : 150.652729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49489.802343 s ] [ CPU TIME: 113837.219708 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 102.079533 GB ] [ VIRT MEM : 150.652729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49489.804352 s ] [ CPU TIME: 113837.480522 s ] <<<<< ..
3 -279.622844 0.357E-02 0.249770 0.366E-01 0.003523 0.358E-03 9510.4840
4 -279.623571 0.253E-02 0.258670 0.265E-01 0.003600 0.254E-03 11055.1473
5 -279.624233 0.204E-02 0.260373 0.201E-01 0.003724 0.233E-03 12453.3986
6 -279.622810 0.222E-02 0.246767 0.216E-01 0.003571 0.247E-03 13921.3208
7 -279.622933 0.187E-02 0.247414 0.181E-01 0.003588 0.208E-03 14945.7817
8 -279.623503 0.171E-02 0.251560 0.162E-01 0.003661 0.195E-03 16432.8760
9 -279.623447 0.150E-02 0.250721 0.142E-01 0.003659 0.171E-03 17707.1259
10 -279.622920 0.144E-02 0.245146 0.139E-01 0.003611 0.160E-03 17945.0924
11 -279.623059 0.131E-02 0.245757 0.126E-01 0.003632 0.146E-03 18237.3463
12 -279.622947 0.120E-02 0.244064 0.116E-01 0.003627 0.133E-03 19185.2596
13 -279.622738 0.112E-02 0.242151 0.108E-01 0.003604 0.124E-03 19370.7135
14 -279.622674 0.104E-02 0.241875 0.998E-02 0.003592 0.116E-03 20106.6900
15 -279.622679 0.965E-03 0.241769 0.927E-02 0.003596 0.108E-03 20635.0380
16 -279.623047 0.976E-03 0.244609 0.914E-02 0.003643 0.112E-03 20814.1337
17 -279.622740 0.968E-03 0.242154 0.893E-02 0.003604 0.112E-03 20941.1135
18 -279.622683 0.913E-03 0.241948 0.841E-02 0.003592 0.106E-03 21495.3585
19 -279.622657 0.863E-03 0.241215 0.798E-02 0.003596 0.101E-03 22532.0854
20 -279.622793 0.830E-03 0.242997 0.778E-02 0.003605 0.958E-04 23391.5685
21 -279.622755 0.790E-03 0.242593 0.741E-02 0.003600 0.912E-04 23596.6761
22 -279.622594 0.770E-03 0.240920 0.726E-02 0.003585 0.883E-04 23758.9501
23 -279.622667 0.739E-03 0.241355 0.694E-02 0.003596 0.851E-04 24054.4916
24 -279.622655 0.707E-03 0.241237 0.665E-02 0.003594 0.814E-04 24365.6694
25 -279.622710 0.680E-03 0.241735 0.639E-02 0.003599 0.782E-04 24614.9479
26 -279.622993 0.713E-03 0.244603 0.679E-02 0.003629 0.808E-04 24749.2763
27 -279.622766 0.724E-03 0.242705 0.680E-02 0.003601 0.827E-04 25625.3425
28 -279.622982 0.730E-03 0.244417 0.678E-02 0.003629 0.844E-04 26381.7226
29 -279.623060 0.710E-03 0.245320 0.661E-02 0.003634 0.817E-04 26971.9273
30 -279.623079 0.685E-03 0.245282 0.638E-02 0.003640 0.791E-04 27673.5345
31 -279.622865 0.697E-03 0.243127 0.654E-02 0.003618 0.796E-04 27873.3624
32 -279.622691 0.696E-03 0.241665 0.649E-02 0.003597 0.800E-04 28458.9187
33 -279.622671 0.675E-03 0.241959 0.630E-02 0.003590 0.778E-04 28621.4737
34 -279.622757 0.660E-03 0.242758 0.616E-02 0.003600 0.761E-04 29297.7856
35 -279.622843 0.646E-03 0.243631 0.604E-02 0.003609 0.744E-04 29573.3171
36 -279.622873 0.629E-03 0.243760 0.587E-02 0.003615 0.725E-04 29717.6943
37 -279.622844 0.612E-03 0.243521 0.571E-02 0.003611 0.706E-04 29948.4581
38 -279.622831 0.596E-03 0.243526 0.556E-02 0.003609 0.687E-04 30091.1139
39 -279.623017 0.610E-03 0.244984 0.562E-02 0.003634 0.713E-04 30402.7982
40 -279.622883 0.610E-03 0.243678 0.563E-02 0.003619 0.710E-04 30556.8276
41 -279.622971 0.601E-03 0.244427 0.554E-02 0.003629 0.699E-04 31086.8145
42 -279.623060 0.593E-03 0.244966 0.544E-02 0.003643 0.696E-04 31407.5192
43 -279.622988 0.584E-03 0.244524 0.533E-02 0.003632 0.688E-04 31898.6150
44 -279.622901 0.577E-03 0.243588 0.529E-02 0.003624 0.677E-04 31980.5174
45 -279.622902 0.564E-03 0.243741 0.517E-02 0.003623 0.662E-04 32253.7130
46 -279.622844 0.555E-03 0.242911 0.513E-02 0.003620 0.648E-04 32331.4155
47 -279.622803 0.544E-03 0.242426 0.504E-02 0.003617 0.635E-04 32796.3635
48 -279.622872 0.537E-03 0.243039 0.496E-02 0.003625 0.626E-04 32997.5374
49 -279.622844 0.526E-03 0.242702 0.487E-02 0.003622 0.613E-04 33088.6394
50 -279.622880 0.517E-03 0.243007 0.478E-02 0.003627 0.602E-04 33357.0004
51 -279.622783 0.515E-03 0.242123 0.477E-02 0.003616 0.600E-04 33525.5506
52 -279.622718 0.510E-03 0.241413 0.473E-02 0.003610 0.591E-04 33715.1087
53 -279.622769 0.502E-03 0.241742 0.465E-02 0.003618 0.585E-04 33894.4888
54 -279.622711 0.496E-03 0.241300 0.459E-02 0.003610 0.578E-04 34205.4961
55 -279.622658 0.490E-03 0.240802 0.453E-02 0.003605 0.570E-04 34381.4885
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.597146477391121E-003
-------
.. >>>>> [ RES MEM : 48.597301 GB ] [ VIRT MEM : 64.143581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84006.502049 s ] [ CPU TIME: 4473653.551720 s ] <<<<< ..
* Number of generators 83885838
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.597313 GB ] [ VIRT MEM : 64.143581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84008.437438 s ] [ CPU TIME: 4473655.487023 s ] <<<<< ..
* Number of selectors 83885838
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9684550985359425
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.59394598
# PT2 -0.02865654 0.00048160
# rPT2 -0.02855383 0.00047988
#
# E+PT2 -279.62260252 0.00048160
# E+rPT2 -279.62249981 0.00047988
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 2.126406269170540E-003
E = -279.593945980825
Variance = 0.240453600084268 +/- 4.426833803582413E-003
PT norm = 5.997621593090982E-002 +/- 4.689761086533251E-004
PT2 = -2.865653934370521E-002 +/- 4.816018495484730E-004
rPT2 = -2.855382704533305E-002 +/- 4.798756664851901E-004
E+PT2 = -279.622602520169 +/- 4.816018495484730E-004
E+rPT2 = -279.622499807871 +/- 4.798756664851901E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 51.726181 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84043.553039 s ] [ CPU TIME: 4477370.013833 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 212.107726414916
Ven = -1076.50026547968
Vee = 305.422222283275
Vecp = 0.000000000000000E+000
T = 279.376370800664
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.726334 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84473.132675 s ] [ CPU TIME: 4532352.012150 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.726360 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84473.146429 s ] [ CPU TIME: 4532353.758683 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.726360 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84473.165005 s ] [ CPU TIME: 4532356.108445 s ] <<<<< ..
Wall time: 23:28:02