Ec/pyrazine/cc-pvdz/pyrazine.scf.out

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Date: 10/11/2020 10:00:11
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===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : pyrazine
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Task server running : tcp://172.28.1.81:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.008987 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000726 s ] [ CPU TIME: 0.013861 s ] <<<<< ..
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* mo_num 104
Read mo_coef
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011250 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.111619 s ] [ CPU TIME: 5.837005 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011799 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207188 s ] [ CPU TIME: 12.598480 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011837 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.211228 s ] [ CPU TIME: 12.848233 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011879 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.215238 s ] [ CPU TIME: 13.092491 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011887 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.218545 s ] [ CPU TIME: 13.310127 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012054 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.252680 s ] [ CPU TIME: 15.689130 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012054 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.253828 s ] [ CPU TIME: 15.770224 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012081 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.256337 s ] [ CPU TIME: 15.945996 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012100 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258823 s ] [ CPU TIME: 16.120535 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012100 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.261601 s ] [ CPU TIME: 16.313715 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.128146 0.695926
C 6.000000 0.000000 -1.128146 0.695926
C 6.000000 0.000000 1.128146 -0.695926
C 6.000000 0.000000 -1.128146 -0.695926
N 7.000000 0.000000 0.000000 1.410893
N 7.000000 0.000000 0.000000 -1.410893
H 1.000000 0.000000 2.057184 1.244806
H 1.000000 0.000000 -2.057184 1.244806
H 1.000000 0.000000 2.057184 -1.244806
H 1.000000 0.000000 -2.057184 -1.244806
================ ============ ============ ============ ============
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* mo_label Natural
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.278487 s ] [ CPU TIME: 17.495241 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.279777 s ] [ CPU TIME: 17.585248 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.280564 s ] [ CPU TIME: 17.640241 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014900 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.284613 s ] [ CPU TIME: 17.922916 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.291262 s ] [ CPU TIME: 18.379504 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.291603 s ] [ CPU TIME: 18.403247 s ] <<<<< ..
* Nuclear repulsion energy 209.0820443771775
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.292911 s ] [ CPU TIME: 18.494016 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016056 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.294035 s ] [ CPU TIME: 18.572226 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016056 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.295683 s ] [ CPU TIME: 18.686879 s ] <<<<< ..
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AO map initialized : 18638565
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.297159 s ] [ CPU TIME: 18.789696 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.297979 s ] [ CPU TIME: 18.846878 s ] <<<<< ..
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Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 112.418842315674 MB
Number of AO integrals : 9711827
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cpu time : 349.234772000000 s
wall time : 5.59250211715698 s ( x 62.4469628591822 )
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.165295 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.930901 s ] [ CPU TIME: 370.958687 s ] <<<<< ..
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Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.934762 s ] [ CPU TIME: 371.225654 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.935542 s ] [ CPU TIME: 371.281386 s ] <<<<< ..
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.936292 s ] [ CPU TIME: 371.335068 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.940300 s ] [ CPU TIME: 371.599827 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.941699 s ] [ CPU TIME: 371.698655 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.942441 s ] [ CPU TIME: 371.751048 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.943179 s ] [ CPU TIME: 371.803089 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.438667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.943590 s ] [ CPU TIME: 371.831921 s ] <<<<< ..
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Energy of the guess = -262.703010944997
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==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
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1 -262.7030109450 -0.0000000000 0.0000001463 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.168201 GB ] [ VIRT MEM : 5.438667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.988346 s ] [ CPU TIME: 375.031933 s ] <<<<< ..
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.169956 GB ] [ VIRT MEM : 5.438850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.116018 s ] [ CPU TIME: 383.554222 s ] <<<<< ..
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MOs are now **Canonical**
Eigenvalues
-----------
======== ================
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1 -15.5950841990
2 -15.5950630204
3 -11.2871365673
4 -11.2870969200
5 -11.2859250433
6 -11.2859152788
7 -1.3085040758
8 -1.2204500800
9 -1.0540882665
10 -0.9024940345
11 -0.8878053045
12 -0.7263121712
13 -0.7020094593
14 -0.6764771914
15 -0.6089187869
16 -0.5724000631
17 -0.5485129547
18 -0.4987223423
19 -0.4326781271
20 -0.4091970842
21 -0.3577833549
22 0.0927443286
23 0.1216705721
24 0.1957464933
25 0.2089398273
26 0.2424194161
27 0.2471508106
28 0.3306657759
29 0.3320740342
30 0.4341341399
31 0.4590972407
32 0.4636990017
33 0.5785536963
34 0.6078428457
35 0.6327495382
36 0.6408453045
37 0.6550976338
38 0.7007492109
39 0.7030937799
40 0.7097068691
41 0.7498893046
42 0.7717211956
43 0.7783767337
44 0.8018308558
45 0.8582236161
46 0.9112357891
47 0.9381628970
48 0.9538534506
49 0.9781890251
50 1.0721947945
51 1.0738058989
52 1.0769261831
53 1.1037956244
54 1.1095557808
55 1.1443336349
56 1.1667959975
57 1.1829247717
58 1.1930358730
59 1.2575894520
60 1.2757183353
61 1.3198525112
62 1.3797093373
63 1.3963368603
64 1.4129546561
65 1.4279483393
66 1.5219426150
67 1.5835624430
68 1.6268184874
69 1.7427144363
70 1.8067847158
71 1.8222285148
72 1.8252943009
73 1.8413402439
74 1.8879348737
75 1.9060700224
76 1.9157660589
77 1.9177801933
78 1.9618326880
79 1.9716490954
80 2.0262550870
81 2.1092051445
82 2.1240967659
83 2.2095638343
84 2.2313782220
85 2.2612677777
86 2.2781352871
87 2.3474949700
88 2.4476313197
89 2.4706952760
90 2.5276077931
91 2.5387660873
92 2.5488935803
93 2.6997824938
94 2.8179050946
95 2.8514477401
96 2.8562876245
97 2.8771196939
98 2.8988501526
99 3.1315069451
100 3.1766624961
101 3.2041387597
102 3.2359888924
103 3.3252468940
104 3.7732923239
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======== ================
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.. >>>>> [ RES MEM : 0.171856 GB ] [ VIRT MEM : 5.577572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.122637 s ] [ CPU TIME: 384.018657 s ] <<<<< ..
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* SCF energy -262.7030109449970
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.. >>>>> [ RES MEM : 0.172337 GB ] [ VIRT MEM : 5.577572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.262619 s ] [ CPU TIME: 393.184157 s ] <<<<< ..
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Wall time: 0:00:08
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