loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

Added outputs in output

Browse Source
This commit is contained in:
Anthony Scemama 2021-06-21 14:01:29 +02:00
parent fc3a82f2b6
commit 798c9f16a1
64 changed files with 266345 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4368
output/benzene.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

7632
output/benzene.locfci.out Normal file
View File

File diff suppressed because it is too large Load Diff

5489
output/benzene.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

1399
output/benzene.nofci2.out Normal file
View File

File diff suppressed because it is too large Load Diff

374
output/benzene.scf.out Normal file
View File

@ -0,0 +1,374 @@
Date: 11/05/2021 17:27:31
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : benzene
Task server running : tcp://10.131.12.49:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053364 s ] [ CPU TIME: 0.031117 s ] <<<<< ..
* mo_num 114
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.374700 s ] [ CPU TIME: 24.198488 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.375538 s ] [ CPU TIME: 24.198780 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017349 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.481192 s ] [ CPU TIME: 32.580997 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017349 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.481981 s ] [ CPU TIME: 32.684429 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017349 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.496642 s ] [ CPU TIME: 34.545110 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.615876 s ] [ CPU TIME: 49.618355 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017460 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.766555 s ] [ CPU TIME: 68.730728 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017483 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.814109 s ] [ CPU TIME: 74.701803 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017654 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.820773 s ] [ CPU TIME: 75.537598 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017654 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.836300 s ] [ CPU TIME: 77.509156 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017681 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.841157 s ] [ CPU TIME: 78.126729 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017693 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.964833 s ] [ CPU TIME: 93.836244 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017700 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.969237 s ] [ CPU TIME: 94.394021 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
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.080140 s ] [ CPU TIME: 108.458582 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.095024 s ] [ CPU TIME: 110.353449 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.111715 s ] [ CPU TIME: 112.475785 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.134105 s ] [ CPU TIME: 115.319967 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021286 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.173005 s ] [ CPU TIME: 120.264903 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021530 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.187300 s ] [ CPU TIME: 122.081144 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022041 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.189649 s ] [ CPU TIME: 122.377873 s ] <<<<< ..
AO map initialized : 26357430
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022957 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.192038 s ] [ CPU TIME: 122.684716 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.022957 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.196450 s ] [ CPU TIME: 123.245517 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.029167 GB ] [ VIRT MEM : 9.069336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.284003 s ] [ CPU TIME: 129.332458 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 162.047611236572 MB
Number of AO integrals : 13766439
cpu time : 446.362884000000 s
wall time : 4.30883312225342 s ( x 103.592520604874 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.527121 s ] [ CPU TIME: 572.340779 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.527407 s ] [ CPU TIME: 572.382895 s ] <<<<< ..
* Nuclear repulsion energy 203.8798184649945
* mo_label Canonical
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.530093 s ] [ CPU TIME: 572.723072 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.530909 s ] [ CPU TIME: 572.826905 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.531686 s ] [ CPU TIME: 572.924974 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.259762 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.541867 s ] [ CPU TIME: 574.221420 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.263790 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.618757 s ] [ CPU TIME: 584.050941 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.793972 s ] [ CPU TIME: 606.457291 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.837065 s ] [ CPU TIME: 608.273724 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.837952 s ] [ CPU TIME: 608.274225 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.838767 s ] [ CPU TIME: 608.274486 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.269127 GB ] [ VIRT MEM : 9.366562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.843293 s ] [ CPU TIME: 608.506282 s ] <<<<< ..
Energy of the guess = -230.722244982503
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -230.7222449857 -0.0000000032 0.0000046324 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.270409 GB ] [ VIRT MEM : 9.366562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.364264 s ] [ CPU TIME: 671.705037 s ] <<<<< ..
2 -230.7222449857 -0.0000000000 0.0000011732 0.0000000000 2
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.279972 GB ] [ VIRT MEM : 9.366688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.050391 s ] [ CPU TIME: 739.896838 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2379098624
2 -11.2373498164
3 -11.2373494954
4 -11.2361426765
5 -11.2361420878
6 -11.2355548046
7 -1.1494996507
8 -1.0137846481
9 -1.0137846119
10 -0.8223064055
11 -0.8223064046
12 -0.7069566846
13 -0.6416989118
14 -0.6158085031
15 -0.5852685470
16 -0.5852682993
17 -0.4997750193
18 -0.4911424569
19 -0.4911424372
20 -0.3338438372
21 -0.3338436375
22 0.1379133655
23 0.1379133721
24 0.1829848502
25 0.2202640125
26 0.2202641195
27 0.2561040785
28 0.2561040855
29 0.2732602421
30 0.3519954882
31 0.4383079111
32 0.4383079165
33 0.4707683658
34 0.4707683663
35 0.5847657789
36 0.5901850156
37 0.6762554036
38 0.6801811621
39 0.7128895480
40 0.7315802444
41 0.7315804538
42 0.7415985246
43 0.7415986088
44 0.7448381024
45 0.7452001173
46 0.7452001196
47 0.8231943766
48 0.8231944023
49 0.8536231382
50 0.8536232451
51 0.8902954049
52 0.8902956006
53 0.9110483849
54 0.9901291320
55 0.9984369967
56 1.0484687774
57 1.1071751868
58 1.1071752113
59 1.1279939647
60 1.1528401304
61 1.2043615750
62 1.2043616320
63 1.2460389253
64 1.2460391474
65 1.2470982891
66 1.2470983679
67 1.3156355917
68 1.3210417390
69 1.3210417421
70 1.4722193194
71 1.5170676819
72 1.5170676829
73 1.7199385908
74 1.7450739868
75 1.7450739903
76 1.7690395501
77 1.8154838205
78 1.8732575841
79 1.8732576410
80 1.9015753901
81 1.9015753930
82 1.9016451409
83 1.9542326409
84 1.9542327700
85 1.9655627471
86 1.9655627494
87 1.9656459706
88 2.0940985808
89 2.0940986609
90 2.1291124067
91 2.1504136774
92 2.1504136828
93 2.1691224648
94 2.1716120020
95 2.1716120123
96 2.2706942344
97 2.2706943275
98 2.2889851806
99 2.2889852084
100 2.3355834235
101 2.5032347554
102 2.5688362045
103 2.7159959358
104 2.7699367317
105 2.7699367427
106 2.7993652926
107 2.7993653229
108 2.9761622506
109 2.9761622722
110 3.0083510621
111 3.1448316711
112 3.2885498840
113 3.2885499192
114 4.0471872449
======== ================
.. >>>>> [ RES MEM : 0.280117 GB ] [ VIRT MEM : 9.366688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.063104 s ] [ CPU TIME: 741.526937 s ] <<<<< ..
* SCF energy -230.7222449856861
.. >>>>> [ RES MEM : 0.280342 GB ] [ VIRT MEM : 9.366688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.070491 s ] [ CPU TIME: 840.755349 s ] <<<<< ..
Wall time: 0:00:21

4504
output/cyclopentadiene.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

7569
output/cyclopentadiene.locfci.out Normal file
View File

File diff suppressed because it is too large Load Diff

6428
output/cyclopentadiene.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

2320
output/cyclopentadiene.nofci2.out Normal file
View File

File diff suppressed because it is too large Load Diff

358
output/cyclopentadiene.scf.out Normal file
View File

@ -0,0 +1,358 @@
Date: 11/05/2021 17:27:37
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : cyclopentadiene
Task server running : tcp://10.131.5.1:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000991 s ] [ CPU TIME: 0.032632 s ] <<<<< ..
* mo_num 100
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016468 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098479 s ] [ CPU TIME: 6.541981 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016708 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.099194 s ] [ CPU TIME: 6.635401 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.180220 s ] [ CPU TIME: 16.919326 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.183845 s ] [ CPU TIME: 17.379942 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.184540 s ] [ CPU TIME: 17.468989 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017174 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.201224 s ] [ CPU TIME: 19.519584 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017212 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.223124 s ] [ CPU TIME: 22.270035 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017239 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.245707 s ] [ CPU TIME: 25.082967 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.264037 s ] [ CPU TIME: 27.403553 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.313779 s ] [ CPU TIME: 33.721765 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017410 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.326884 s ] [ CPU TIME: 35.386791 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.359015 s ] [ CPU TIME: 39.468035 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.391971 s ] [ CPU TIME: 43.652895 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
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.494467 s ] [ CPU TIME: 56.629082 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.543489 s ] [ CPU TIME: 62.857604 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.575428 s ] [ CPU TIME: 66.916462 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.577436 s ] [ CPU TIME: 67.172126 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.594263 s ] [ CPU TIME: 69.312789 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.603391 s ] [ CPU TIME: 70.472668 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020432 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.604194 s ] [ CPU TIME: 70.575006 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020626 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.605467 s ] [ CPU TIME: 70.737710 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020866 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.606330 s ] [ CPU TIME: 70.847543 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.024155 GB ] [ VIRT MEM : 9.045559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.703644 s ] [ CPU TIME: 78.815714 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10511221
cpu time : 267.420128000000 s
wall time : 2.95528292655945 s ( x 90.4888413886421 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.587825 s ] [ CPU TIME: 341.523070 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.588114 s ] [ CPU TIME: 341.563866 s ] <<<<< ..
* Nuclear repulsion energy 156.8900159770432
* mo_label Canonical
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.607860 s ] [ CPU TIME: 344.071348 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.645193 s ] [ CPU TIME: 348.813170 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.657398 s ] [ CPU TIME: 350.363677 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.234638 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.726078 s ] [ CPU TIME: 359.086951 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.239025 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.781579 s ] [ CPU TIME: 366.169547 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.922384 s ] [ CPU TIME: 384.158654 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.923248 s ] [ CPU TIME: 384.268975 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.923989 s ] [ CPU TIME: 384.363233 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.924895 s ] [ CPU TIME: 384.477358 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.243313 GB ] [ VIRT MEM : 9.319660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.945861 s ] [ CPU TIME: 387.135274 s ] <<<<< ..
Energy of the guess = -192.808319785266
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -192.8083197853 -0.0000000001 0.0000008032 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.244831 GB ] [ VIRT MEM : 9.319660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.251216 s ] [ CPU TIME: 426.204378 s ] <<<<< ..
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.248207 GB ] [ VIRT MEM : 9.319786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.771043 s ] [ CPU TIME: 482.158525 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2325456710
2 -11.2294885412
3 -11.2288542141
4 -11.2270786827
5 -11.2269980737
6 -1.1491306624
7 -0.9618213916
8 -0.9540190415
9 -0.7528411712
10 -0.7250929713
11 -0.6927076518
12 -0.5911347562
13 -0.5570314463
14 -0.5234015513
15 -0.5047580554
16 -0.4994297275
17 -0.4103094607
18 -0.3041762413
19 0.1306136430
20 0.1947989136
21 0.2282793822
22 0.2335225421
23 0.2472701411
24 0.2528025796
25 0.2559141136
26 0.2621336829
27 0.3683314950
28 0.3815398967
29 0.4564403031
30 0.4658343893
31 0.5928607067
32 0.6155457001
33 0.6591521883
34 0.6922037656
35 0.7068481970
36 0.7322741582
37 0.7475816918
38 0.7479206900
39 0.7598636538
40 0.7902017711
41 0.8203917728
42 0.8377323228
43 0.8514091214
44 0.8802243083
45 0.8920082394
46 0.9150852501
47 0.9404582452
48 0.9645807320
49 0.9887585520
50 1.0250777225
51 1.0750113973
52 1.1358176607
53 1.1732244615
54 1.1751129692
55 1.2383333479
56 1.2478017909
57 1.2811480483
58 1.3139567280
59 1.3376862587
60 1.4598751315
61 1.5063058886
62 1.5271618341
63 1.6192428930
64 1.6212159945
65 1.7511336477
66 1.7516654246
67 1.8008646757
68 1.8105119312
69 1.8509004873
70 1.8807220629
71 1.9240187961
72 1.9473586851
73 1.9591771584
74 2.0011152296
75 2.0286145587
76 2.0352982949
77 2.0470948560
78 2.0500440944
79 2.0986194836
80 2.0999426705
81 2.1318940502
82 2.1831911998
83 2.1984759833
84 2.3022656688
85 2.3025237272
86 2.3763980996
87 2.4245160880
88 2.4667579121
89 2.5043855026
90 2.5554271632
91 2.6132073592
92 2.7612328617
93 2.7727720681
94 2.8034966718
95 2.8901269163
96 2.9133731726
97 2.9412279940
98 2.9751120913
99 3.3061902437
100 3.6234275438
======== ================
.. >>>>> [ RES MEM : 0.251957 GB ] [ VIRT MEM : 9.319786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.781068 s ] [ CPU TIME: 483.440753 s ] <<<<< ..
* SCF energy -192.8083197853362
.. >>>>> [ RES MEM : 0.256336 GB ] [ VIRT MEM : 9.319786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.509595 s ] [ CPU TIME: 539.342146 s ] <<<<< ..
Wall time: 0:00:11

4739
output/furan.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

7345
output/furan.locfci.out Normal file
View File

File diff suppressed because it is too large Load Diff

8078
output/furan.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

2520
output/furan.nofci2.out Normal file
View File

File diff suppressed because it is too large Load Diff

346
output/furan.scf.out Normal file
View File

@ -0,0 +1,346 @@
Date: 11/05/2021 17:29:05
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : furan
Task server running : tcp://10.131.0.23:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012638 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001050 s ] [ CPU TIME: 0.029968 s ] <<<<< ..
* mo_num 90
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114807 s ] [ CPU TIME: 7.463998 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115460 s ] [ CPU TIME: 7.549551 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.176837 s ] [ CPU TIME: 15.342044 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.180817 s ] [ CPU TIME: 15.847889 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.181527 s ] [ CPU TIME: 15.938983 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017086 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.321722 s ] [ CPU TIME: 32.527413 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017120 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.325262 s ] [ CPU TIME: 32.956595 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017147 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.329613 s ] [ CPU TIME: 33.455337 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017296 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.371835 s ] [ CPU TIME: 38.810527 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017296 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.416332 s ] [ CPU TIME: 44.462602 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.453730 s ] [ CPU TIME: 49.211596 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017323 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.485742 s ] [ CPU TIME: 53.279754 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017330 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.496125 s ] [ CPU TIME: 54.598403 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0737 Angstrom
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.607275 s ] [ CPU TIME: 68.642491 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.607986 s ] [ CPU TIME: 68.737224 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.610490 s ] [ CPU TIME: 69.057687 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.612111 s ] [ CPU TIME: 69.264251 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.683599 s ] [ CPU TIME: 78.346578 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.685670 s ] [ CPU TIME: 78.608955 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.686476 s ] [ CPU TIME: 78.714051 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020473 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.687630 s ] [ CPU TIME: 78.858903 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020473 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.688466 s ] [ CPU TIME: 78.968966 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.023293 GB ] [ VIRT MEM : 9.014023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.828868 s ] [ CPU TIME: 92.159520 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 64.6799888610840 MB
Number of AO integrals : 5467665
cpu time : 212.932609000000 s
wall time : 2.08683204650879 s ( x 102.036294370805 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.786905 s ] [ CPU TIME: 293.372349 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.787183 s ] [ CPU TIME: 293.410327 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297632074
* mo_label Canonical
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.796227 s ] [ CPU TIME: 294.557425 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.796989 s ] [ CPU TIME: 294.654903 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.797723 s ] [ CPU TIME: 294.746905 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.151119 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.801276 s ] [ CPU TIME: 295.201797 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.153660 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.830073 s ] [ CPU TIME: 298.884670 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.974913 s ] [ CPU TIME: 317.343419 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.983039 s ] [ CPU TIME: 318.376618 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.983984 s ] [ CPU TIME: 318.496979 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.003411 s ] [ CPU TIME: 320.964411 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.157887 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.027160 s ] [ CPU TIME: 323.974248 s ] <<<<< ..
Energy of the guess = -228.643312574969
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -228.6433125750 -0.0000000000 0.0000006985 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.158974 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.242960 s ] [ CPU TIME: 351.559856 s ] <<<<< ..
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.164562 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.788725 s ] [ CPU TIME: 393.641366 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -20.6219783739
2 -11.2892090050
3 -11.2891636604
4 -11.2328153001
5 -11.2318723693
6 -1.4574482829
7 -1.0834871213
8 -1.0036039404
9 -0.8050607773
10 -0.7793048947
11 -0.7372160634
12 -0.6283421278
13 -0.6064455105
14 -0.5741888122
15 -0.5622007279
16 -0.5366322462
17 -0.3944127666
18 -0.3173264153
19 0.1616454283
20 0.2028008465
21 0.2259952754
22 0.2331452468
23 0.2346527109
24 0.2409073517
25 0.3379828784
26 0.3670668244
27 0.4400793683
28 0.5035353630
29 0.5796551355
30 0.6027648095
31 0.6720868401
32 0.6949258284
33 0.7033705145
34 0.7176012616
35 0.7543800849
36 0.7622870770
37 0.7651068789
38 0.7917407180
39 0.8438634093
40 0.8844205789
41 0.9187910752
42 0.9547555878
43 0.9634113893
44 1.0592166499
45 1.0743329240
46 1.1352329802
47 1.1904893243
48 1.1908922758
49 1.2129419959
50 1.2581408727
51 1.2921641829
52 1.2993997988
53 1.3116424867
54 1.3649568272
55 1.5283488187
56 1.5439841862
57 1.5691623833
58 1.5969804099
59 1.7377155850
60 1.7438095332
61 1.7443897208
62 1.7729618259
63 1.8384391734
64 1.8727558751
65 1.9574194950
66 1.9863617641
67 2.0036625749
68 2.0489212052
69 2.0703325704
70 2.1357720888
71 2.1641426101
72 2.1880644885
73 2.1914898494
74 2.2271655108
75 2.2977717279
76 2.3793500635
77 2.5107048775
78 2.5407173935
79 2.6586433913
80 2.6718877613
81 2.8267952424
82 2.9419210646
83 2.9853767105
84 3.0013525780
85 3.2421717953
86 3.2857675058
87 3.4838242786
88 3.6959298535
89 3.7700015595
90 3.8341973749
======== ================
.. >>>>> [ RES MEM : 0.170269 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.797355 s ] [ CPU TIME: 394.652502 s ] <<<<< ..
* SCF energy -228.6433125749772
.. >>>>> [ RES MEM : 0.173500 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.312937 s ] [ CPU TIME: 434.420878 s ] <<<<< ..
Wall time: 0:00:07

4740
output/imidazole.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

6738
output/imidazole.locfci.out Normal file
View File

File diff suppressed because it is too large Load Diff

6290
output/imidazole.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

2027
output/imidazole.nofci2.out Normal file
View File

File diff suppressed because it is too large Load Diff

346
output/imidazole.scf.out Normal file
View File

@ -0,0 +1,346 @@
Date: 11/05/2021 17:27:37
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : imidazole
Task server running : tcp://10.131.5.6:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012638 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000971 s ] [ CPU TIME: 0.030391 s ] <<<<< ..
* mo_num 90
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016483 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.145664 s ] [ CPU TIME: 12.584525 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016483 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157515 s ] [ CPU TIME: 14.091092 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.166064 s ] [ CPU TIME: 15.168772 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.166775 s ] [ CPU TIME: 15.259521 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167580 s ] [ CPU TIME: 15.361066 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017063 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.173179 s ] [ CPU TIME: 16.011556 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017097 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177663 s ] [ CPU TIME: 16.551638 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017124 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.182014 s ] [ CPU TIME: 17.046689 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017273 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.186037 s ] [ CPU TIME: 17.550783 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017273 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188090 s ] [ CPU TIME: 17.812271 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017292 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.191840 s ] [ CPU TIME: 18.288962 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017300 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.194979 s ] [ CPU TIME: 18.688321 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017307 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.198160 s ] [ CPU TIME: 19.092295 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
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.470840 s ] [ CPU TIME: 53.594506 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.471939 s ] [ CPU TIME: 53.736525 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.474510 s ] [ CPU TIME: 54.065539 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.477027 s ] [ CPU TIME: 54.385860 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.481766 s ] [ CPU TIME: 54.991240 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.484219 s ] [ CPU TIME: 55.303461 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020195 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.485313 s ] [ CPU TIME: 55.442757 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020416 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.486710 s ] [ CPU TIME: 55.620963 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020416 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.487530 s ] [ CPU TIME: 55.725526 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022739 GB ] [ VIRT MEM : 9.006195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.560693 s ] [ CPU TIME: 60.524925 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5517294
cpu time : 232.015502000000 s
wall time : 2.17019915580750 s ( x 106.909774330675 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.849428 s ] [ CPU TIME: 312.083572 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.849725 s ] [ CPU TIME: 312.124122 s ] <<<<< ..
* Nuclear repulsion energy 163.5043495712126
* mo_label Canonical
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.862808 s ] [ CPU TIME: 313.235745 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.863495 s ] [ CPU TIME: 313.236019 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.864168 s ] [ CPU TIME: 313.236270 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.147274 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.867711 s ] [ CPU TIME: 313.652590 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.155891 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.917159 s ] [ CPU TIME: 319.975511 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.002911 s ] [ CPU TIME: 330.926279 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.006865 s ] [ CPU TIME: 331.428786 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.030709 s ] [ CPU TIME: 334.457624 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.035068 s ] [ CPU TIME: 335.011432 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.159946 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.040563 s ] [ CPU TIME: 335.705255 s ] <<<<< ..
Energy of the guess = -224.835356712360
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -224.8353567124 -0.0000000001 0.0000037552 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.160255 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.313015 s ] [ CPU TIME: 370.508559 s ] <<<<< ..
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.165852 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.745686 s ] [ CPU TIME: 396.503140 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.6218151120
2 -15.5413762948
3 -11.2956919151
4 -11.2616069855
5 -11.2416855630
6 -1.3387991776
7 -1.1631376069
8 -1.0050570742
9 -0.8252420227
10 -0.7960704847
11 -0.7553138289
12 -0.6044512742
13 -0.5984620829
14 -0.5935808680
15 -0.5651919526
16 -0.4306486529
17 -0.3930528434
18 -0.3166816223
19 0.1723738450
20 0.1837589552
21 0.2224233188
22 0.2287632907
23 0.2366896511
24 0.2455992784
25 0.3739216884
26 0.3935775497
27 0.4476707917
28 0.4626311687
29 0.5948654969
30 0.6245041552
31 0.6771917561
32 0.6815809931
33 0.7161791387
34 0.7273526235
35 0.7676233682
36 0.7925101407
37 0.8182380636
38 0.8323364669
39 0.9090676164
40 0.9349017576
41 0.9561169176
42 1.0044106703
43 1.0433674130
44 1.0781242819
45 1.0990841642
46 1.1058247190
47 1.1470119169
48 1.1679640330
49 1.1907459794
50 1.2908926364
51 1.3211197308
52 1.3255131561
53 1.3615974694
54 1.4125893242
55 1.4550722492
56 1.4755696850
57 1.5611990990
58 1.6863994389
59 1.7439494023
60 1.7821961367
61 1.8059375970
62 1.8224979228
63 1.8711361112
64 1.9104529343
65 1.9543584104
66 1.9596588977
67 2.0578037091
68 2.0762925404
69 2.1014405624
70 2.1415579229
71 2.1748600433
72 2.2120504906
73 2.2584985914
74 2.4085318488
75 2.4154680864
76 2.4753402747
77 2.5809320539
78 2.6088000352
79 2.6571188644
80 2.7503061005
81 2.7754124540
82 2.7824039370
83 2.8612641601
84 2.9267736080
85 3.0350457694
86 3.0568216034
87 3.1332793123
88 3.2077490339
89 3.5289878440
90 3.7995263622
======== ================
.. >>>>> [ RES MEM : 0.168652 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.753821 s ] [ CPU TIME: 397.533268 s ] <<<<< ..
* SCF energy -224.8353567124298
.. >>>>> [ RES MEM : 0.172691 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.011923 s ] [ CPU TIME: 481.523398 s ] <<<<< ..
Wall time: 0:00:11

4432
output/pyrazine.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

8059
output/pyrazine.locfci.out Normal file
View File

File diff suppressed because it is too large Load Diff

5993
output/pyrazine.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

1965
output/pyrazine.nofci2.out Normal file
View File

File diff suppressed because it is too large Load Diff

361
output/pyrazine.scf.out Normal file
View File

@ -0,0 +1,361 @@
Date: 11/05/2021 17:27:37
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyrazine
Task server running : tcp://10.131.10.183:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012646 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000985 s ] [ CPU TIME: 0.031356 s ] <<<<< ..
* mo_num 104
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102818 s ] [ CPU TIME: 2.941815 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103540 s ] [ CPU TIME: 3.036717 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.108304 s ] [ CPU TIME: 3.635617 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109049 s ] [ CPU TIME: 3.727632 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109806 s ] [ CPU TIME: 3.827948 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017303 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114408 s ] [ CPU TIME: 4.347645 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118555 s ] [ CPU TIME: 4.847681 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017365 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.322156 s ] [ CPU TIME: 29.599327 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017517 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.344963 s ] [ CPU TIME: 32.487684 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017517 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.355153 s ] [ CPU TIME: 33.782840 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017536 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.358743 s ] [ CPU TIME: 34.239773 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017544 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.362154 s ] [ CPU TIME: 34.672152 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017551 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.365708 s ] [ CPU TIME: 35.123055 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
N 7.000000 -1.410893 0.000000 0.000000
N 7.000000 1.410893 0.000000 0.000000
C 6.000000 -0.695926 1.128146 0.000000
C 6.000000 -0.695926 -1.128146 0.000000
C 6.000000 0.695926 1.128146 0.000000
C 6.000000 0.695926 -1.128146 0.000000
H 1.000000 -1.244806 2.057184 0.000000
H 1.000000 -1.244806 -2.057184 0.000000
H 1.000000 1.244806 2.057184 0.000000
H 1.000000 1.244806 -2.057184 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0791 Angstrom
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.487093 s ] [ CPU TIME: 50.510618 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.659187 s ] [ CPU TIME: 72.364407 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.020535 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.662255 s ] [ CPU TIME: 72.739735 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020535 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.667923 s ] [ CPU TIME: 73.461884 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.677097 s ] [ CPU TIME: 74.629738 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.692042 s ] [ CPU TIME: 76.526447 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020992 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.692883 s ] [ CPU TIME: 76.635746 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021957 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.699662 s ] [ CPU TIME: 77.496496 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.021957 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.703656 s ] [ CPU TIME: 78.004662 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.025402 GB ] [ VIRT MEM : 9.045734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.842138 s ] [ CPU TIME: 90.930758 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 113.836784362793 MB
Number of AO integrals : 9730229
cpu time : 381.699708000000 s
wall time : 3.46892213821411 s ( x 110.034094970061 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.186518 s ] [ CPU TIME: 461.421151 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.186797 s ] [ CPU TIME: 461.462568 s ] <<<<< ..
* Nuclear repulsion energy 209.0820441706551
* mo_label Canonical
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.191389 s ] [ CPU TIME: 462.044736 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.192129 s ] [ CPU TIME: 462.139016 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.192852 s ] [ CPU TIME: 462.233060 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.208485 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.212507 s ] [ CPU TIME: 464.719665 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.242687 s ] [ CPU TIME: 468.572580 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.471200 s ] [ CPU TIME: 493.238211 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.473692 s ] [ CPU TIME: 493.238464 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.498004 s ] [ CPU TIME: 493.238723 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.542160 s ] [ CPU TIME: 493.239051 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.219223 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.608433 s ] [ CPU TIME: 500.532739 s ] <<<<< ..
Energy of the guess = -262.703010945250
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -262.7030109453 -0.0000000000 0.0000024514 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.227489 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.962792 s ] [ CPU TIME: 545.874950 s ] <<<<< ..
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.227619 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.326027 s ] [ CPU TIME: 588.690098 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.5950802783
2 -15.5950589237
3 -11.2871377865
4 -11.2870981392
5 -11.2859213808
6 -11.2859213808
7 -1.3085034720
8 -1.2204490635
9 -1.0540886442
10 -0.9024943126
11 -0.8878049495
12 -0.7263121541
13 -0.7020091701
14 -0.6764775272
15 -0.6089192360
16 -0.5723998072
17 -0.5485128763
18 -0.4987209445
19 -0.4326774014
20 -0.4091963299
21 -0.3577837286
22 0.0927447914
23 0.1216703711
24 0.1957463427
25 0.2089396405
26 0.2424193185
27 0.2471506901
28 0.3306659585
29 0.3320741435
30 0.4341340886
31 0.4590975269
32 0.4636990133
33 0.5785534476
34 0.6078429579
35 0.6327492056
36 0.6408453041
37 0.6550972317
38 0.7007490015
39 0.7030933632
40 0.7097067239
41 0.7498890281
42 0.7717215503
43 0.7783769333
44 0.8018305191
45 0.8582233524
46 0.9112354573
47 0.9381627938
48 0.9538533852
49 0.9781887788
50 1.0721945297
51 1.0738063287
52 1.0769268162
53 1.1037968309
54 1.1095556227
55 1.1443340407
56 1.1667971408
57 1.1829244315
58 1.1930356617
59 1.2575891242
60 1.2757184657
61 1.3198530964
62 1.3797093948
63 1.3963367658
64 1.4129547167
65 1.4279482597
66 1.5219424272
67 1.5835625578
68 1.6268190484
69 1.7427142658
70 1.8067847577
71 1.8222284962
72 1.8252944023
73 1.8413400057
74 1.8879350553
75 1.9060697664
76 1.9157665945
77 1.9177800057
78 1.9618328203
79 1.9716487449
80 2.0262554340
81 2.1092049556
82 2.1240967382
83 2.2095636170
84 2.2313784630
85 2.2612674020
86 2.2781349807
87 2.3474947855
88 2.4476323588
89 2.4706950826
90 2.5276080318
91 2.5387662841
92 2.5488946348
93 2.6997831567
94 2.8179046240
95 2.8514480081
96 2.8562884200
97 2.8771196985
98 2.8988505345
99 3.1315078761
100 3.1766631726
101 3.2041392256
102 3.2359896139
103 3.3252467074
104 3.7732928337
======== ================
.. >>>>> [ RES MEM : 0.227791 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.335675 s ] [ CPU TIME: 589.930350 s ] <<<<< ..
* SCF energy -262.7030109452750
.. >>>>> [ RES MEM : 0.228291 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.108030 s ] [ CPU TIME: 652.063505 s ] <<<<< ..
Wall time: 0:00:15

4479
output/pyridazine.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

7996
output/pyridazine.locfci.out Normal file
View File

File diff suppressed because it is too large Load Diff

5457
output/pyridazine.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

1638
output/pyridazine.nofci2.out Normal file
View File

File diff suppressed because it is too large Load Diff

361
output/pyridazine.scf.out Normal file
View File

@ -0,0 +1,361 @@
Date: 11/05/2021 17:27:40
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyridazine
Task server running : tcp://10.131.10.200:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012642 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000869 s ] [ CPU TIME: 0.031266 s ] <<<<< ..
* mo_num 104
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064556 s ] [ CPU TIME: 2.011834 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065265 s ] [ CPU TIME: 2.105274 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069931 s ] [ CPU TIME: 2.693179 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070769 s ] [ CPU TIME: 2.799013 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071542 s ] [ CPU TIME: 2.896827 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017262 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.323335 s ] [ CPU TIME: 29.487120 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017300 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.330731 s ] [ CPU TIME: 29.624878 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017323 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.335948 s ] [ CPU TIME: 30.224912 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.379236 s ] [ CPU TIME: 35.713859 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.407238 s ] [ CPU TIME: 39.271070 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017494 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.457233 s ] [ CPU TIME: 45.621112 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.526994 s ] [ CPU TIME: 54.480385 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017509 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.530505 s ] [ CPU TIME: 54.924788 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
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.671446 s ] [ CPU TIME: 72.796383 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.672217 s ] [ CPU TIME: 72.900025 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.675003 s ] [ CPU TIME: 73.256334 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.703178 s ] [ CPU TIME: 76.834882 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.717704 s ] [ CPU TIME: 78.681676 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.720427 s ] [ CPU TIME: 79.027766 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.721350 s ] [ CPU TIME: 79.146002 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020702 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.722693 s ] [ CPU TIME: 79.317373 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020702 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.723577 s ] [ CPU TIME: 79.429036 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.024296 GB ] [ VIRT MEM : 9.053562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.814176 s ] [ CPU TIME: 84.974138 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 113.952541351318 MB
Number of AO integrals : 9789809
cpu time : 327.613320000000 s
wall time : 3.23007106781006 s ( x 101.426040827677 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.981160 s ] [ CPU TIME: 410.477631 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.981464 s ] [ CPU TIME: 410.517800 s ] <<<<< ..
* Nuclear repulsion energy 208.2702932734800
* mo_label Canonical
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.013073 s ] [ CPU TIME: 414.535460 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.014017 s ] [ CPU TIME: 414.655770 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.014719 s ] [ CPU TIME: 414.745461 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.208088 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.050012 s ] [ CPU TIME: 419.229069 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.215237 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.219306 s ] [ CPU TIME: 440.773938 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.335821 s ] [ CPU TIME: 455.686480 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.347591 s ] [ CPU TIME: 457.181630 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.353195 s ] [ CPU TIME: 457.893519 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.359309 s ] [ CPU TIME: 458.670643 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.218262 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.605323 s ] [ CPU TIME: 480.491941 s ] <<<<< ..
Energy of the guess = -262.669873446632
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -262.6698734467 -0.0000000000 0.0000010604 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.227459 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.358251 s ] [ CPU TIME: 557.815623 s ] <<<<< ..
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.227612 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.865057 s ] [ CPU TIME: 614.121450 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.6110135506
2 -15.6102202326
3 -11.2869424453
4 -11.2869172513
5 -11.2750632685
6 -11.2737711029
7 -1.3448934037
8 -1.1161954108
9 -1.1139907578
10 -0.9015292728
11 -0.8864631393
12 -0.7298064464
13 -0.6968475413
14 -0.6660339052
15 -0.6002276269
16 -0.5873658481
17 -0.5743639952
18 -0.4763652884
19 -0.4027580680
20 -0.4024084212
21 -0.3824363092
22 0.0908187937
23 0.1172205639
24 0.1750537063
25 0.2081456248
26 0.2340031769
27 0.2456082519
28 0.3268044447
29 0.3740797988
30 0.3969899236
31 0.4422809407
32 0.4695852817
33 0.5920027876
34 0.6083699810
35 0.6321183989
36 0.6554429782
37 0.6766995792
38 0.7074214989
39 0.7155889109
40 0.7156632158
41 0.7476658469
42 0.7587877144
43 0.8103481747
44 0.8266339481
45 0.8477390900
46 0.9163858050
47 0.9292432311
48 0.9551186092
49 0.9646047829
50 1.0273217324
51 1.0357960721
52 1.0783147929
53 1.0874287439
54 1.1110477647
55 1.1737925975
56 1.1768980460
57 1.2056965124
58 1.2128047993
59 1.2457375489
60 1.2779171993
61 1.2846709357
62 1.3471456609
63 1.4078847566
64 1.4247099542
65 1.4922333264
66 1.5549724891
67 1.6504998641
68 1.7001800346
69 1.7316475900
70 1.7356846770
71 1.8224742249
72 1.8382617782
73 1.8532318998
74 1.8782913996
75 1.9119935019
76 1.9179230529
77 1.9402142428
78 1.9782863517
79 1.9783048791
80 2.0382287668
81 2.1227022721
82 2.1668998026
83 2.1745060834
84 2.1866646997
85 2.2031334504
86 2.2626442616
87 2.3173359857
88 2.3597133832
89 2.3864991188
90 2.4470881368
91 2.6569816633
92 2.6959385071
93 2.7010327286
94 2.7082411866
95 2.7794805518
96 2.7945945762
97 2.9455345866
98 3.0032027385
99 3.0083826811
100 3.0305933756
101 3.2051187805
102 3.3110015451
103 3.4593234222
104 3.9122972540
======== ================
.. >>>>> [ RES MEM : 0.227856 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.871136 s ] [ CPU TIME: 614.807212 s ] <<<<< ..
* SCF energy -262.6698734466614
.. >>>>> [ RES MEM : 0.228329 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.969670 s ] [ CPU TIME: 689.164052 s ] <<<<< ..
Wall time: 0:00:15

4428
output/pyridine.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

7677
output/pyridine.locfci.out Normal file
View File

File diff suppressed because it is too large Load Diff

5517
output/pyridine.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

1532
output/pyridine.nofci2.out Normal file
View File

File diff suppressed because it is too large Load Diff

367
output/pyridine.scf.out Normal file
View File

@ -0,0 +1,367 @@
Date: 11/05/2021 17:27:40
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyridine
Task server running : tcp://10.131.16.49:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012642 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001114 s ] [ CPU TIME: 0.030765 s ] <<<<< ..
* mo_num 109
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104895 s ] [ CPU TIME: 4.960540 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107096 s ] [ CPU TIME: 5.241563 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017220 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.298624 s ] [ CPU TIME: 24.339252 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017220 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.299520 s ] [ CPU TIME: 24.453855 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017220 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.300477 s ] [ CPU TIME: 24.576002 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017288 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.311921 s ] [ CPU TIME: 25.955828 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017330 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.375185 s ] [ CPU TIME: 33.961382 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017353 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.417573 s ] [ CPU TIME: 39.266277 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017525 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.425270 s ] [ CPU TIME: 40.229167 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017525 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.493879 s ] [ CPU TIME: 48.942712 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017551 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.521914 s ] [ CPU TIME: 52.505517 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017563 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.526115 s ] [ CPU TIME: 53.039128 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017570 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.530847 s ] [ CPU TIME: 53.637732 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
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.628275 s ] [ CPU TIME: 65.966464 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.639311 s ] [ CPU TIME: 67.373032 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.020439 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.642679 s ] [ CPU TIME: 67.803415 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020439 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.679305 s ] [ CPU TIME: 72.456549 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020641 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.685535 s ] [ CPU TIME: 73.250680 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020641 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.693026 s ] [ CPU TIME: 74.202423 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020641 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.693964 s ] [ CPU TIME: 74.322020 s ] <<<<< ..
AO map initialized : 22247785
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.695476 s ] [ CPU TIME: 74.515433 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.696595 s ] [ CPU TIME: 74.657979 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.025604 GB ] [ VIRT MEM : 9.061378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.826706 s ] [ CPU TIME: 85.174243 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 137.946691513062 MB
Number of AO integrals : 11682772
cpu time : 365.111843000000 s
wall time : 3.66821098327637 s ( x 99.5340357096608 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.384591 s ] [ CPU TIME: 442.214022 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.384913 s ] [ CPU TIME: 442.258857 s ] <<<<< ..
* Nuclear repulsion energy 206.5219775698413
* mo_label Canonical
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.443143 s ] [ CPU TIME: 449.656198 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.444282 s ] [ CPU TIME: 449.801207 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.445356 s ] [ CPU TIME: 449.937199 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.235001 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.592827 s ] [ CPU TIME: 468.661196 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.236984 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.651414 s ] [ CPU TIME: 474.712041 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.797535 s ] [ CPU TIME: 493.414200 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.798561 s ] [ CPU TIME: 493.545698 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.799557 s ] [ CPU TIME: 493.671754 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.992446 s ] [ CPU TIME: 498.899222 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.241096 GB ] [ VIRT MEM : 9.322617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.607296 s ] [ CPU TIME: 502.549201 s ] <<<<< ..
Energy of the guess = -246.715184706761
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -246.7151847068 -0.0000000000 0.0000038810 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.253284 GB ] [ VIRT MEM : 9.322617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.251999 s ] [ CPU TIME: 570.883465 s ] <<<<< ..
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.253456 GB ] [ VIRT MEM : 9.322742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.594856 s ] [ CPU TIME: 637.780545 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.5657907498
2 -11.2765252360
3 -11.2765095971
4 -11.2618816054
5 -11.2442143270
6 -11.2441650836
7 -1.2570198175
8 -1.0894208732
9 -1.0331309157
10 -0.8574271704
11 -0.8544887456
12 -0.7194123185
13 -0.6577052980
14 -0.6517667138
15 -0.5957978646
16 -0.5739400796
17 -0.5384064862
18 -0.5167290591
19 -0.4143726492
20 -0.3805939062
21 -0.3453261534
22 0.1172116841
23 0.1316189974
24 0.1831569844
25 0.2146176579
26 0.2292380892
27 0.2535163893
28 0.2609158675
29 0.3417110069
30 0.3830807536
31 0.4356121018
32 0.4671578530
33 0.4730775236
34 0.5524228060
35 0.5764545861
36 0.6374023848
37 0.6667739335
38 0.6875603047
39 0.7181872617
40 0.7245006542
41 0.7270367143
42 0.7307680182
43 0.7336758103
44 0.7899704305
45 0.8062115093
46 0.8136716115
47 0.8485297590
48 0.8507715019
49 0.8782556256
50 0.9450731470
51 0.9694652601
52 0.9923340578
53 1.0575173678
54 1.0851168923
55 1.0874153965
56 1.1395412781
57 1.1619341991
58 1.1673858964
59 1.1937598503
60 1.2161905201
61 1.2247221740
62 1.2456735976
63 1.2750718706
64 1.3145735803
65 1.3470907168
66 1.3720716246
67 1.4383193307
68 1.4997175612
69 1.5093347143
70 1.5618796823
71 1.7436807603
72 1.7471089130
73 1.7482186002
74 1.7693994750
75 1.8441200818
76 1.8455024598
77 1.8894755245
78 1.8999882695
79 1.9116265725
80 1.9227588524
81 1.9699690402
82 1.9940618106
83 2.0217634666
84 2.0261691594
85 2.0666324998
86 2.1316410494
87 2.1632627515
88 2.1763590922
89 2.2226067133
90 2.2362678836
91 2.2742059187
92 2.2756487952
93 2.2946987611
94 2.3621541342
95 2.4289596212
96 2.5418375677
97 2.6493465073
98 2.7336103773
99 2.7740920728
100 2.7907565897
101 2.8051948259
102 2.8221596419
103 2.9112051510
104 3.0515425005
105 3.0941448077
106 3.2199437678
107 3.2723177047
108 3.3028321195
109 3.9126253350
======== ================
.. >>>>> [ RES MEM : 0.253635 GB ] [ VIRT MEM : 9.322742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.606492 s ] [ CPU TIME: 639.275469 s ] <<<<< ..
* SCF energy -246.7151847068035
.. >>>>> [ RES MEM : 0.254036 GB ] [ VIRT MEM : 9.322742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.456053 s ] [ CPU TIME: 690.935534 s ] <<<<< ..
Wall time: 0:00:15

4418
output/pyrimidine.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

7893
output/pyrimidine.locfci.out Normal file
View File

File diff suppressed because it is too large Load Diff

5754
output/pyrimidine.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

1592
output/pyrimidine.nofci2.out Normal file
View File

File diff suppressed because it is too large Load Diff

361
output/pyrimidine.scf.out Normal file
View File

@ -0,0 +1,361 @@
Date: 11/05/2021 17:27:40
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyrimidine
Task server running : tcp://10.131.16.60:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001194 s ] [ CPU TIME: 0.029410 s ] <<<<< ..
* mo_num 104
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059840 s ] [ CPU TIME: 1.189661 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060790 s ] [ CPU TIME: 1.313366 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066248 s ] [ CPU TIME: 1.996181 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067330 s ] [ CPU TIME: 2.134426 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068128 s ] [ CPU TIME: 2.238884 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017262 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073302 s ] [ CPU TIME: 2.833448 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017300 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078124 s ] [ CPU TIME: 3.417890 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017323 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.323801 s ] [ CPU TIME: 27.898315 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.329267 s ] [ CPU TIME: 28.581171 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.339935 s ] [ CPU TIME: 29.940517 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017494 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.343989 s ] [ CPU TIME: 30.456262 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.379437 s ] [ CPU TIME: 34.958932 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017509 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.499660 s ] [ CPU TIME: 50.225616 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
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.611003 s ] [ CPU TIME: 64.320667 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.611790 s ] [ CPU TIME: 64.423946 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.615057 s ] [ CPU TIME: 64.841426 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.627450 s ] [ CPU TIME: 66.415564 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.632998 s ] [ CPU TIME: 67.124331 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.644551 s ] [ CPU TIME: 68.591890 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021122 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.645656 s ] [ CPU TIME: 68.732886 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.647137 s ] [ CPU TIME: 68.921744 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.648289 s ] [ CPU TIME: 69.066895 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.024605 GB ] [ VIRT MEM : 9.030079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.717982 s ] [ CPU TIME: 74.005444 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 112.389907836914 MB
Number of AO integrals : 9723683
cpu time : 329.765001000000 s
wall time : 3.28495407104492 s ( x 100.386487563616 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.950380 s ] [ CPU TIME: 400.948059 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.950664 s ] [ CPU TIME: 400.990191 s ] <<<<< ..
* Nuclear repulsion energy 209.2515402204424
* mo_label Canonical
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.954166 s ] [ CPU TIME: 401.434280 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.955079 s ] [ CPU TIME: 401.550536 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.956031 s ] [ CPU TIME: 401.672043 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.209106 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.960781 s ] [ CPU TIME: 402.271527 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.215317 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.009310 s ] [ CPU TIME: 408.477471 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.117021 s ] [ CPU TIME: 422.264209 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.118026 s ] [ CPU TIME: 422.392281 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.119028 s ] [ CPU TIME: 422.519875 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.120417 s ] [ CPU TIME: 422.696550 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.218147 GB ] [ VIRT MEM : 9.289501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.126794 s ] [ CPU TIME: 423.500483 s ] <<<<< ..
Energy of the guess = -262.713652798668
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -262.7136527987 -0.0000000000 0.0000032419 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.218586 GB ] [ VIRT MEM : 9.289501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.448199 s ] [ CPU TIME: 464.621587 s ] <<<<< ..
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.221596 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.067069 s ] [ CPU TIME: 515.278666 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.5759793811
2 -15.5759539148
3 -11.3169274506
4 -11.3023371822
5 -11.3023228872
6 -11.2526842012
7 -1.3129739958
8 -1.1958447635
9 -1.0756191777
10 -0.8945344481
11 -0.8899925984
12 -0.7374093738
13 -0.6990828607
14 -0.6501930800
15 -0.5935439684
16 -0.5840847101
17 -0.5736495478
18 -0.4705657903
19 -0.4185415358
20 -0.4125800054
21 -0.3756251479
22 0.1040398147
23 0.1183882333
24 0.1859769290
25 0.2218801976
26 0.2311306290
27 0.2477014035
28 0.3278196643
29 0.3809721201
30 0.3812202897
31 0.4697602890
32 0.4942718354
33 0.5085698675
34 0.5376871016
35 0.6467851406
36 0.6524370626
37 0.6941554698
38 0.7150148544
39 0.7155611946
40 0.7254086304
41 0.7279465616
42 0.7437357714
43 0.8141945223
44 0.8192135204
45 0.8315913311
46 0.9180289986
47 0.9473371606
48 0.9493493025
49 0.9783666677
50 1.0591028127
51 1.0675974517
52 1.0733594781
53 1.0895810537
54 1.1429913153
55 1.1543594651
56 1.1886866465
57 1.1887705517
58 1.2305866766
59 1.2521704234
60 1.2969231054
61 1.3007307388
62 1.3043982742
63 1.3695630585
64 1.4133059902
65 1.5147297540
66 1.5225397319
67 1.5602856588
68 1.6820371845
69 1.7226834768
70 1.7612739374
71 1.7642788232
72 1.8150386133
73 1.8162313701
74 1.9016464809
75 1.9047240153
76 1.9301048017
77 1.9355031436
78 1.9889000112
79 1.9896433709
80 2.0450987303
81 2.1037451646
82 2.1414498190
83 2.1488653835
84 2.2511999094
85 2.2653356288
86 2.3093795349
87 2.4050570281
88 2.4580452218
89 2.4715554327
90 2.4962365993
91 2.5115853311
92 2.5724903323
93 2.6782369531
94 2.7466128442
95 2.8079618790
96 2.8887165007
97 2.8972407201
98 3.0227196659
99 3.0677904507
100 3.1341246145
101 3.2129952334
102 3.2756864089
103 3.3000758592
104 3.7717393568
======== ================
.. >>>>> [ RES MEM : 0.223614 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.078811 s ] [ CPU TIME: 516.776554 s ] <<<<< ..
* SCF energy -262.7136527987175
.. >>>>> [ RES MEM : 0.227406 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.340825 s ] [ CPU TIME: 579.354283 s ] <<<<< ..
Wall time: 0:00:14

4476
output/pyrrole.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

8104
output/pyrrole.locfci.out Normal file
View File

File diff suppressed because it is too large Load Diff

6564
output/pyrrole.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

2374
output/pyrrole.nofci2.out Normal file
View File

File diff suppressed because it is too large Load Diff

352
output/pyrrole.scf.out Normal file
View File

@ -0,0 +1,352 @@
Date: 11/05/2021 17:27:40
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyrrole
Task server running : tcp://10.131.0.18:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001106 s ] [ CPU TIME: 0.033282 s ] <<<<< ..
* mo_num 95
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118734 s ] [ CPU TIME: 9.109313 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119669 s ] [ CPU TIME: 9.230958 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.294511 s ] [ CPU TIME: 24.278601 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.295338 s ] [ CPU TIME: 24.382671 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.296103 s ] [ CPU TIME: 24.481719 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017143 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.300590 s ] [ CPU TIME: 24.987580 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.304163 s ] [ CPU TIME: 25.418374 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017208 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.308366 s ] [ CPU TIME: 25.899413 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017361 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.312466 s ] [ CPU TIME: 26.413101 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017361 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.337611 s ] [ CPU TIME: 29.607987 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.470427 s ] [ CPU TIME: 46.476806 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.473816 s ] [ CPU TIME: 46.907882 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.477319 s ] [ CPU TIME: 47.352512 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.121457 0.331670
C 6.000000 0.000000 -1.121457 0.331670
C 6.000000 0.000000 0.712108 -0.981660
C 6.000000 0.000000 -0.712108 -0.981660
N 7.000000 0.000000 0.000000 1.116217
H 1.000000 0.000000 0.000000 2.118071
H 1.000000 0.000000 2.104265 0.766408
H 1.000000 0.000000 -2.104265 0.766408
H 1.000000 0.000000 1.358539 -1.840675
H 1.000000 0.000000 -1.358539 -1.840675
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0019 Angstrom
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.600582 s ] [ CPU TIME: 62.985296 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.601302 s ] [ CPU TIME: 63.080577 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.603925 s ] [ CPU TIME: 63.416511 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.611319 s ] [ CPU TIME: 64.355851 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020359 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.616083 s ] [ CPU TIME: 64.963459 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020359 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.624596 s ] [ CPU TIME: 66.045701 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020359 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.625521 s ] [ CPU TIME: 66.163640 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020584 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.626717 s ] [ CPU TIME: 66.316605 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020584 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.627628 s ] [ CPU TIME: 66.432508 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022652 GB ] [ VIRT MEM : 8.998444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.689548 s ] [ CPU TIME: 70.598623 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 79.9365100860596 MB
Number of AO integrals : 6728921
cpu time : 227.678875000000 s
wall time : 2.35609197616577 s ( x 96.6341201036291 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.997584 s ] [ CPU TIME: 295.822328 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.997859 s ] [ CPU TIME: 295.861504 s ] <<<<< ..
* Nuclear repulsion energy 161.2755758666519
* mo_label Canonical
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.019448 s ] [ CPU TIME: 298.602761 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.020157 s ] [ CPU TIME: 298.692960 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.020826 s ] [ CPU TIME: 298.780226 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.161880 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.054526 s ] [ CPU TIME: 303.060837 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.167793 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.090446 s ] [ CPU TIME: 307.647189 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.168711 s ] [ CPU TIME: 317.661904 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.169373 s ] [ CPU TIME: 317.746496 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.187073 s ] [ CPU TIME: 319.994205 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.188033 s ] [ CPU TIME: 320.116491 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.172188 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.218031 s ] [ CPU TIME: 323.920003 s ] <<<<< ..
Energy of the guess = -208.828614693048
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -208.8286146931 -0.0000000001 0.0000006980 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.172569 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.533013 s ] [ CPU TIME: 364.137822 s ] <<<<< ..
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.179123 GB ] [ VIRT MEM : 9.218334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.848011 s ] [ CPU TIME: 384.919713 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.6048826127
2 -11.2514550427
3 -11.2514157257
4 -11.2084708535
5 -11.2074745542
6 -1.2891815036
7 -1.0375713729
8 -0.9742487595
9 -0.7888801429
10 -0.7637336080
11 -0.7323376627
12 -0.5872422188
13 -0.5785455643
14 -0.5627510180
15 -0.5424897316
16 -0.5215240613
17 -0.3405027533
18 -0.2929027634
19 0.1790317456
20 0.1932587855
21 0.2304529437
22 0.2308231072
23 0.2471411983
24 0.2495049726
25 0.2564955335
26 0.3989847802
27 0.4002231907
28 0.4573393406
29 0.4770705197
30 0.5730942037
31 0.6228030325
32 0.6966112104
33 0.6973162849
34 0.7309012873
35 0.7391421711
36 0.7499869102
37 0.7630732441
38 0.7792167247
39 0.7809902423
40 0.8624223865
41 0.8783968202
42 0.8892674008
43 0.9786230158
44 0.9804297914
45 1.0048283734
46 1.0636286231
47 1.0773378544
48 1.0897712155
49 1.1314976896
50 1.1463035939
51 1.2420809910
52 1.2508688891
53 1.2791345964
54 1.2993116322
55 1.3350299992
56 1.3575060979
57 1.3740722184
58 1.4672121024
59 1.5540114380
60 1.5701415510
61 1.6999712164
62 1.7639262633
63 1.7688108605
64 1.7692377417
65 1.7982561663
66 1.8627793177
67 1.9001806333
68 1.9723811778
69 1.9936530547
70 2.0116954717
71 2.0257494851
72 2.0575671493
73 2.0805935170
74 2.1041280548
75 2.1122207336
76 2.1563951651
77 2.1976395255
78 2.2268707679
79 2.3026158921
80 2.3295702419
81 2.4895306472
82 2.5080504290
83 2.5099576799
84 2.6496458439
85 2.7129610635
86 2.7347292479
87 2.7569397541
88 2.8063880664
89 2.9538833605
90 2.9822361537
91 3.0012306417
92 3.0715875061
93 3.1733296028
94 3.7138508551
95 3.7934272745
======== ================
.. >>>>> [ RES MEM : 0.183937 GB ] [ VIRT MEM : 9.218334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.857306 s ] [ CPU TIME: 386.051103 s ] <<<<< ..
* SCF energy -208.8286146931005
.. >>>>> [ RES MEM : 0.187412 GB ] [ VIRT MEM : 9.218334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.462563 s ] [ CPU TIME: 448.450872 s ] <<<<< ..
Wall time: 0:00:09

5
output/tetrazine.fc.out Normal file
View File

@ -0,0 +1,5 @@
Core : (1, 2, 3, 4, 5, 6)
Inactive
Active : (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)
Virtual
Deleted

4634
output/tetrazine.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

5510
output/tetrazine.help.out Normal file
View File

File diff suppressed because it is too large Load Diff

8221
output/tetrazine.locfci.out Normal file
View File

File diff suppressed because it is too large Load Diff

301
output/tetrazine.natorb.out Normal file
View File

@ -0,0 +1,301 @@
Date: 12/05/2021 09:53:42
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : tetrazine
Task server running : tcp://10.131.5.77:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.012650 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002736 s ] [ CPU TIME: 0.030896 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.012856 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.004120 s ] [ CPU TIME: 0.031151 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012856 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.006384 s ] [ CPU TIME: 0.031623 s ] <<<<< ..
* mo_num 94
Read mo_coef
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016594 GB ] [ VIRT MEM : 8.608364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059580 s ] [ CPU TIME: 0.769396 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016594 GB ] [ VIRT MEM : 8.608364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.062118 s ] [ CPU TIME: 1.093480 s ] <<<<< ..
Read mo_occ
* mo_label Canonical
* Number of determinants 10485760
* N_int 2
* Dimension of the psi arrays 10485760
Read psi_det
* Number of unique beta determinants 629220
* Number of unique alpha determinants 629015
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.233860 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.164835 s ] [ CPU TIME: 1558.821154 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 2.233963 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.318984 s ] [ CPU TIME: 1578.405998 s ] <<<<< ..
* Number of core MOs 6
* Number of inactive MOs 0
* Number of active MOs 88
Core MOs:
1 2 3 4 5 6
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94
Core, Inactive and Active MOs:
1 2 3 4 5 6
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ RES MEM : 2.233994 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.008002 s ] [ CPU TIME: 1594.669870 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
6 2.0000000000 12.0000000000
7 1.9890159287 13.9890159287
8 1.9872653982 15.9762813270
9 1.9855888417 17.9618701686
10 1.9807289751 19.9425991438
11 1.9803428217 21.9229419655
12 1.9798063852 23.9027483506
13 1.9756662872 25.8784146378
14 1.9737283060 27.8521429438
15 1.9717418745 29.8238848182
16 1.9683138758 31.7921986940
17 1.9666736333 33.7588723272
18 1.9634001713 35.7222724985
19 1.9532662351 37.6755387337
20 1.9122912109 39.5878299446
21 1.9081531301 41.4959830746
22 0.1029413976 41.5989244722
23 0.0675067748 41.6664312470
24 0.0398487637 41.7062800107
25 0.0257430644 41.7320230751
26 0.0238360221 41.7558590973
27 0.0213668265 41.7772259237
28 0.0185894129 41.7958153366
29 0.0180688541 41.8138841908
30 0.0141409038 41.8280250946
31 0.0129488391 41.8409739337
32 0.0109049805 41.8518789141
33 0.0083886198 41.8602675339
34 0.0083367090 41.8686042429
35 0.0073886096 41.8759928526
36 0.0066557167 41.8826485693
37 0.0062492044 41.8888977737
38 0.0061617235 41.8950594972
39 0.0055922624 41.9006517597
40 0.0052026773 41.9058544370
41 0.0046782226 41.9105326596
42 0.0046767010 41.9152093605
43 0.0044388628 41.9196482234
44 0.0044231824 41.9240714058
45 0.0041855088 41.9282569146
46 0.0041390663 41.9323959808
47 0.0040879312 41.9364839121
48 0.0039396631 41.9404235752
49 0.0039385533 41.9443621285
50 0.0039385100 41.9483006385
51 0.0038814992 41.9521821377
52 0.0035108319 41.9556929696
53 0.0030634250 41.9587563947
54 0.0029421949 41.9616985896
55 0.0024084817 41.9641070713
56 0.0022684926 41.9663755640
57 0.0020335470 41.9684091110
58 0.0020084982 41.9704176092
59 0.0019677065 41.9723853157
60 0.0018117348 41.9741970504
61 0.0017930328 41.9759900832
62 0.0017038056 41.9776938888
63 0.0016259274 41.9793198162
64 0.0014628738 41.9807826900
65 0.0013567757 41.9821394658
66 0.0012720365 41.9834115023
67 0.0012378289 41.9846493312
68 0.0011679467 41.9858172779
69 0.0010593884 41.9868766662
70 0.0010432992 41.9879199654
71 0.0010286017 41.9889485672
72 0.0009738584 41.9899224256
73 0.0008813268 41.9908037524
74 0.0008797961 41.9916835485
75 0.0008417065 41.9925252550
76 0.0008242414 41.9933494963
77 0.0007501642 41.9940996605
78 0.0006184319 41.9947180924
79 0.0006132233 41.9953313157
80 0.0005429967 41.9958743124
81 0.0004640387 41.9963383512
82 0.0004402713 41.9967786225
83 0.0004265516 41.9972051741
84 0.0003924394 41.9975976136
85 0.0003482267 41.9979458403
86 0.0003370572 41.9982828975
87 0.0002716067 41.9985545041
88 0.0002557801 41.9988102842
89 0.0002540003 41.9990642845
90 0.0002418942 41.9993061787
91 0.0002053293 41.9995115080
92 0.0002049926 41.9997165006
93 0.0001521306 41.9998686312
94 0.0001313688 42.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.136324 s ] [ CPU TIME: 1599.395275 s ] <<<<< ..
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.166629 s ] [ CPU TIME: 1603.249082 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.167475 s ] [ CPU TIME: 1603.356905 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.336903 s ] [ CPU TIME: 1624.875663 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.337585 s ] [ CPU TIME: 1624.963693 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.338219 s ] [ CPU TIME: 1625.043797 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 2.236984 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.433901 s ] [ CPU TIME: 1637.147734 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 2.236988 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.582833 s ] [ CPU TIME: 1656.037940 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 2.237003 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.708912 s ] [ CPU TIME: 1671.999720 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 2.237206 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.845901 s ] [ CPU TIME: 1689.386212 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 2.237206 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.886331 s ] [ CPU TIME: 1694.522267 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 2.237247 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.051951 s ] [ CPU TIME: 1704.928766 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 2.237255 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.175804 s ] [ CPU TIME: 1720.657455 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.237259 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.294026 s ] [ CPU TIME: 1735.675859 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
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.238094 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.448733 s ] [ CPU TIME: 1755.329922 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:01:01

5466
output/tetrazine.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

2635
output/tetrazine.nofci2.out Normal file
View File

File diff suppressed because it is too large Load Diff

362
output/tetrazine.scf.out Normal file
View File

@ -0,0 +1,362 @@
Date: 21/05/2021 18:00:40
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : tetrazine
Task server running : tcp://10.131.16.36:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012642 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001220 s ] [ CPU TIME: 0.030131 s ] <<<<< ..
* mo_num 94
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.158635 s ] [ CPU TIME: 11.683363 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016762 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.159586 s ] [ CPU TIME: 11.806013 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164823 s ] [ CPU TIME: 12.467090 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.165716 s ] [ CPU TIME: 12.581084 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.166463 s ] [ CPU TIME: 12.676466 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.171462 s ] [ CPU TIME: 13.255413 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017227 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.175397 s ] [ CPU TIME: 13.727227 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017254 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.180573 s ] [ CPU TIME: 14.322578 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.341656 s ] [ CPU TIME: 34.769583 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.350952 s ] [ CPU TIME: 35.949391 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.355623 s ] [ CPU TIME: 36.545256 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017433 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.359375 s ] [ CPU TIME: 37.022607 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.448522 s ] [ CPU TIME: 48.343748 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
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.601835 s ] [ CPU TIME: 67.720058 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.605158 s ] [ CPU TIME: 68.143876 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.608194 s ] [ CPU TIME: 68.532609 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.622361 s ] [ CPU TIME: 70.333032 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.645467 s ] [ CPU TIME: 73.269935 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.678090 s ] [ CPU TIME: 77.413411 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.678938 s ] [ CPU TIME: 77.520688 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020630 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.680165 s ] [ CPU TIME: 77.678121 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020630 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.681237 s ] [ CPU TIME: 77.814612 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022705 GB ] [ VIRT MEM : 9.014084 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.743900 s ] [ CPU TIME: 81.976347 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 73.1072196960449 MB
Number of AO integrals : 6529765
cpu time : 268.247211000000 s
wall time : 2.57109284400940 s ( x 104.331981486009 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.268481 s ] [ CPU TIME: 348.095244 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.268767 s ] [ CPU TIME: 348.132793 s ] <<<<< ..
* Nuclear repulsion energy 212.8576743830178
* mo_label Natural
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.436484 s ] [ CPU TIME: 369.429711 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.437275 s ] [ CPU TIME: 369.530514 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.438057 s ] [ CPU TIME: 369.630016 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.161018 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.450018 s ] [ CPU TIME: 371.143803 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.166996 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.492416 s ] [ CPU TIME: 376.566741 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.509107 s ] [ CPU TIME: 378.702097 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.509750 s ] [ CPU TIME: 378.785390 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.510468 s ] [ CPU TIME: 378.875717 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.513266 s ] [ CPU TIME: 379.231442 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.169895 GB ] [ VIRT MEM : 9.210430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.530059 s ] [ CPU TIME: 381.359047 s ] <<<<< ..
Energy of the guess = -294.607518940057
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -294.6149005623 -0.0073816222 0.0115152256 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.175087 GB ] [ VIRT MEM : 9.210430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.719237 s ] [ CPU TIME: 405.524091 s ] <<<<< ..
2 -294.6156706385 -0.0007700762 0.0041373536 0.0000000000 2
3 -294.6157325253 -0.0000618868 0.0017440213 0.0000000000 3
4 -294.6157401163 -0.0000075910 0.0006886810 0.0000000000 4
5 -294.6157416266 -0.0000015102 0.0004872417 0.0000000000 5
6 -294.6157424493 -0.0000008227 0.0003769028 0.0000000000 6
7 -294.6157429380 -0.0000004887 0.0002293430 0.0000000000 7
8 -294.6157430384 -0.0000001004 0.0001116422 0.0000000000 8
9 -294.6157430639 -0.0000000255 0.0000665190 0.0000000000 9
10 -294.6157430709 -0.0000000070 0.0000372128 0.0000000000 10
11 -294.6157430730 -0.0000000021 0.0000208393 0.0000000000 11
12 -294.6157430736 -0.0000000006 0.0000129361 0.0000000000 12
13 -294.6157430738 -0.0000000002 0.0000069225 0.0000000000 13
14 -294.6157430739 -0.0000000001 0.0000046373 0.0000000000 14
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.186062 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.311365 s ] [ CPU TIME: 1107.312114 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.6632277042
2 -15.6631904383
3 -15.6623569220
4 -15.6623542641
5 -11.3436025907
6 -11.3435675746
7 -1.4433137839
8 -1.3388403314
9 -1.1928924948
10 -1.0265302877
11 -0.9600941976
12 -0.7897945968
13 -0.7503258858
14 -0.6989090388
15 -0.6452386738
16 -0.5629207497
17 -0.5318377934
18 -0.5247182317
19 -0.4947410979
20 -0.4331407183
21 -0.4161956384
22 0.0352334786
23 0.0857658819
24 0.2049811400
25 0.2051319772
26 0.2936566933
27 0.3258836880
28 0.3535264578
29 0.4332714707
30 0.4826744566
31 0.5132058107
32 0.6061877693
33 0.6464611621
34 0.6843606888
35 0.6913773228
36 0.6927051246
37 0.7247816220
38 0.8320162526
39 0.8721099239
40 0.8984813820
41 0.9135279629
42 0.9140075347
43 0.9635922180
44 0.9737355089
45 0.9779751562
46 1.0263738249
47 1.0356387396
48 1.0690409890
49 1.0939219078
50 1.0963870944
51 1.1387205217
52 1.1609931826
53 1.1768031040
54 1.2790399855
55 1.2921353662
56 1.3501163661
57 1.3823296271
58 1.4748767040
59 1.5436900421
60 1.5760080089
61 1.6222546205
62 1.6638283421
63 1.6904670234
64 1.7251892503
65 1.7883286221
66 1.7968770424
67 1.8635484969
68 1.8948510039
69 1.8988377745
70 1.9797271452
71 1.9831194149
72 2.0240642220
73 2.1825334830
74 2.3167703301
75 2.3644150459
76 2.3655240472
77 2.4128940700
78 2.4466614744
79 2.5190756242
80 2.5526503053
81 2.6077410543
82 2.6383520186
83 2.6653558430
84 2.7544375797
85 2.7699674499
86 2.8134070987
87 3.0085758978
88 3.0111470487
89 3.0803379225
90 3.1086900577
91 3.2018832775
92 3.2214116253
93 3.4310405144
94 3.7651345274
======== ================
.. >>>>> [ RES MEM : 0.186172 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.319017 s ] [ CPU TIME: 1108.292041 s ] <<<<< ..
* SCF energy -294.6157430738921
.. >>>>> [ RES MEM : 0.186199 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.821267 s ] [ CPU TIME: 1158.227222 s ] <<<<< ..
Wall time: 0:00:21

11229
output/tetrazine.slaves.out Normal file
View File

File diff suppressed because it is too large Load Diff

4686
output/thiophene.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

8467
output/thiophene.locfci.out Normal file
View File

File diff suppressed because it is too large Load Diff

6411
output/thiophene.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

2258
output/thiophene.nofci2.out Normal file
View File

File diff suppressed because it is too large Load Diff

350
output/thiophene.scf.out Normal file
View File

@ -0,0 +1,350 @@
Date: 11/05/2021 17:32:51
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : thiophene
Task server running : tcp://10.131.16.178:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012638 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065342 s ] [ CPU TIME: 0.032788 s ] <<<<< ..
* mo_num 94
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016510 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147265 s ] [ CPU TIME: 4.431837 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016510 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.151274 s ] [ CPU TIME: 4.943787 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.229279 s ] [ CPU TIME: 14.844392 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.232409 s ] [ CPU TIME: 15.241864 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.233301 s ] [ CPU TIME: 15.355632 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246168 s ] [ CPU TIME: 16.922292 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.252573 s ] [ CPU TIME: 17.700889 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017212 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.268305 s ] [ CPU TIME: 19.616109 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.281183 s ] [ CPU TIME: 21.242950 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.320132 s ] [ CPU TIME: 26.190998 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.343258 s ] [ CPU TIME: 29.128792 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017414 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.351276 s ] [ CPU TIME: 30.148238 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.359293 s ] [ CPU TIME: 31.166366 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
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.477062 s ] [ CPU TIME: 46.110790 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.479572 s ] [ CPU TIME: 46.433289 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.483228 s ] [ CPU TIME: 46.900930 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.506864 s ] [ CPU TIME: 49.902654 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020470 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.559965 s ] [ CPU TIME: 56.652067 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020470 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.654880 s ] [ CPU TIME: 68.707538 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020470 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.655839 s ] [ CPU TIME: 68.829993 s ] <<<<< ..
AO map initialized : 12253725
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020699 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.657088 s ] [ CPU TIME: 68.989573 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020699 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.658071 s ] [ CPU TIME: 69.114513 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.023109 GB ] [ VIRT MEM : 8.998444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.732551 s ] [ CPU TIME: 74.323828 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 75.8041572570801 MB
Number of AO integrals : 6444674
cpu time : 376.543177000000 s
wall time : 3.22214603424072 s ( x 116.860990469890 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.893313 s ] [ CPU TIME: 447.264536 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.893591 s ] [ CPU TIME: 447.305300 s ] <<<<< ..
* Nuclear repulsion energy 202.7006506490766
* mo_label Canonical
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.916569 s ] [ CPU TIME: 450.223266 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.917697 s ] [ CPU TIME: 450.367581 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.918549 s ] [ CPU TIME: 450.476151 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.162514 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.002257 s ] [ CPU TIME: 461.107118 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.170284 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.035835 s ] [ CPU TIME: 465.395480 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.107997 s ] [ CPU TIME: 474.633765 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.108808 s ] [ CPU TIME: 474.736413 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.112120 s ] [ CPU TIME: 475.157955 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.189405 s ] [ CPU TIME: 484.973047 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.173908 GB ] [ VIRT MEM : 9.214298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.267407 s ] [ CPU TIME: 490.397840 s ] <<<<< ..
Energy of the guess = -551.321002446434
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -551.3210024465 -0.0000000000 0.0000020726 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.188011 GB ] [ VIRT MEM : 9.214298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.587250 s ] [ CPU TIME: 531.273807 s ] <<<<< ..
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.188126 GB ] [ VIRT MEM : 9.216381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.962475 s ] [ CPU TIME: 568.524709 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -91.9782080652
2 -11.2640169282
3 -11.2639881955
4 -11.2410931824
5 -11.2400977367
6 -8.9821081009
7 -6.6636846515
8 -6.6626759495
9 -6.6608347117
10 -1.1708868096
11 -0.9848017507
12 -0.9835370449
13 -0.7668650107
14 -0.7493889856
15 -0.6962100550
16 -0.5742974239
17 -0.5490885469
18 -0.5247509034
19 -0.5201043993
20 -0.4721138315
21 -0.3439035383
22 -0.3252054198
23 0.1259646793
24 0.1931668259
25 0.1948037596
26 0.2213836863
27 0.2324285448
28 0.2343070231
29 0.2641461572
30 0.2862506877
31 0.4092140000
32 0.4419841999
33 0.5437944558
34 0.5915998818
35 0.6042911730
36 0.6472281337
37 0.6740442900
38 0.6910958147
39 0.6963736406
40 0.6995724367
41 0.7227098236
42 0.7244088902
43 0.7398409573
44 0.8029714385
45 0.8058767007
46 0.8179131574
47 0.8429506438
48 0.8672048249
49 0.8771543082
50 0.9245929228
51 0.9372636346
52 0.9800802935
53 0.9885829648
54 1.0814216397
55 1.1093865545
56 1.1427194095
57 1.1679085252
58 1.2176534427
59 1.2266670091
60 1.2506242182
61 1.2844668584
62 1.3162932397
63 1.3554409715
64 1.4142138642
65 1.5264999042
66 1.5357304832
67 1.5921859086
68 1.6386700721
69 1.7476811727
70 1.7568678008
71 1.8270028721
72 1.8461574237
73 1.8757952083
74 1.9279801812
75 1.9434086794
76 1.9665753995
77 2.0193282775
78 2.0283231054
79 2.0950787108
80 2.1038944993
81 2.2248765977
82 2.2301607949
83 2.2397506018
84 2.2747751731
85 2.3467874033
86 2.4356956788
87 2.4652058997
88 2.7105097898
89 2.7114152126
90 2.7618525264
91 2.8798562109
92 2.9674360931
93 3.0756486810
94 3.5947928920
======== ================
.. >>>>> [ RES MEM : 0.188194 GB ] [ VIRT MEM : 9.216381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.969941 s ] [ CPU TIME: 569.480579 s ] <<<<< ..
* SCF energy -551.3210024464760
.. >>>>> [ RES MEM : 0.188522 GB ] [ VIRT MEM : 9.216381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.542087 s ] [ CPU TIME: 620.080288 s ] <<<<< ..
Wall time: 0:00:12

4462
output/triazine.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

7824
output/triazine.locfci.out Normal file
View File

File diff suppressed because it is too large Load Diff

5721
output/triazine.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

1687
output/triazine.nofci2.out Normal file
View File

File diff suppressed because it is too large Load Diff

356
output/triazine.scf.out Normal file
View File

@ -0,0 +1,356 @@
Date: 11/05/2021 17:31:17
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : triazine
Task server running : tcp://10.131.12.57:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000975 s ] [ CPU TIME: 0.031129 s ] <<<<< ..
* mo_num 99
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092284 s ] [ CPU TIME: 3.774119 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.099218 s ] [ CPU TIME: 4.656197 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103213 s ] [ CPU TIME: 5.160893 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103913 s ] [ CPU TIME: 5.249511 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104520 s ] [ CPU TIME: 5.327930 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.111953 s ] [ CPU TIME: 6.211625 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017281 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121316 s ] [ CPU TIME: 7.370949 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017303 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.125650 s ] [ CPU TIME: 7.858905 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017456 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.129414 s ] [ CPU TIME: 8.329204 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017456 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.161969 s ] [ CPU TIME: 12.464989 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.168269 s ] [ CPU TIME: 13.265319 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017483 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177087 s ] [ CPU TIME: 14.385632 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017490 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188833 s ] [ CPU TIME: 15.876043 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
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.297844 s ] [ CPU TIME: 29.583734 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.303126 s ] [ CPU TIME: 30.260075 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.306049 s ] [ CPU TIME: 30.633533 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.339261 s ] [ CPU TIME: 34.852512 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.347254 s ] [ CPU TIME: 35.870631 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.354861 s ] [ CPU TIME: 36.836138 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.355620 s ] [ CPU TIME: 36.935590 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020668 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.363089 s ] [ CPU TIME: 37.883466 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020668 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.403894 s ] [ CPU TIME: 43.067070 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.024044 GB ] [ VIRT MEM : 9.041576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.480965 s ] [ CPU TIME: 47.290831 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 93.1132259368896 MB
Number of AO integrals : 8083149
cpu time : 300.859295000000 s
wall time : 2.90801906585693 s ( x 103.458501538862 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.179943 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.295557 s ] [ CPU TIME: 341.794178 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.295870 s ] [ CPU TIME: 341.837848 s ] <<<<< ..
* Nuclear repulsion energy 212.1077264149157
* mo_label Canonical
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.308949 s ] [ CPU TIME: 343.499603 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.313018 s ] [ CPU TIME: 344.016670 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.317357 s ] [ CPU TIME: 344.568203 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.180817 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.330412 s ] [ CPU TIME: 346.228767 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.190323 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.457879 s ] [ CPU TIME: 362.485203 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.540894 s ] [ CPU TIME: 373.111282 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.541550 s ] [ CPU TIME: 373.195432 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.542287 s ] [ CPU TIME: 373.287924 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.606944 s ] [ CPU TIME: 381.500998 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.194885 GB ] [ VIRT MEM : 9.255501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.644272 s ] [ CPU TIME: 386.236367 s ] <<<<< ..
Energy of the guess = -278.717319390476
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -278.7173193926 -0.0000000022 0.0000059710 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.199787 GB ] [ VIRT MEM : 9.255501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.990177 s ] [ CPU TIME: 430.488223 s ] <<<<< ..
2 -278.7173193927 -0.0000000000 0.0000019625 0.0000000000 2
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.205620 GB ] [ VIRT MEM : 9.255627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.752237 s ] [ CPU TIME: 559.387862 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.5879387870
2 -15.5879380481
3 -15.5878972073
4 -11.3435161504
5 -11.3435145699
6 -11.3435129761
7 -1.3640521709
8 -1.2158366191
9 -1.2158366023
10 -0.9303360704
11 -0.9303360700
12 -0.7598281654
13 -0.7427299485
14 -0.6119176483
15 -0.6119169538
16 -0.6081287412
17 -0.5743549716
18 -0.4366605290
19 -0.4366593069
20 -0.4354418243
21 -0.4354411704
22 0.0979803476
23 0.0979805416
24 0.2052513685
25 0.2214390187
26 0.2214393880
27 0.3107090064
28 0.3838896960
29 0.3838902021
30 0.3978323151
31 0.4529444882
32 0.5388426689
33 0.5388434440
34 0.6382686790
35 0.6942012958
36 0.6942012985
37 0.7016164253
38 0.7140788410
39 0.7140796619
40 0.7549324502
41 0.7549324589
42 0.9153160491
43 0.9153160606
44 0.9174516196
45 0.9464260732
46 0.9702288829
47 1.0445407287
48 1.0445407308
49 1.0583254233
50 1.0750828876
51 1.0750842740
52 1.1034940159
53 1.1665737801
54 1.1665737802
55 1.2073100002
56 1.2366963818
57 1.3101597563
58 1.3101605171
59 1.3211363444
60 1.3710185827
61 1.3710187413
62 1.5310470010
63 1.5356457012
64 1.5356466443
65 1.6380385201
66 1.7243786408
67 1.7243797107
68 1.7740281682
69 1.7936710930
70 1.7936711137
71 1.9014076053
72 1.9298154936
73 1.9298155017
74 1.9983311499
75 1.9983311584
76 2.0458271855
77 2.1687280586
78 2.1687281087
79 2.3964464710
80 2.3964465043
81 2.4157527082
82 2.4157527128
83 2.4706961898
84 2.5133950094
85 2.5395642143
86 2.5395642151
87 2.5659029506
88 2.5659029888
89 2.6738481329
90 2.9480878704
91 2.9530644392
92 2.9530644461
93 3.0336529279
94 3.1094588148
95 3.1094588329
96 3.2561755312
97 3.2744512468
98 3.2744512541
99 3.5794102052
======== ================
.. >>>>> [ RES MEM : 0.205791 GB ] [ VIRT MEM : 9.255627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.762539 s ] [ CPU TIME: 560.708361 s ] <<<<< ..
* SCF energy -278.7173193926682
.. >>>>> [ RES MEM : 0.205929 GB ] [ VIRT MEM : 9.255627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.424665 s ] [ CPU TIME: 654.228886 s ] <<<<< ..
Wall time: 0:00:16