Ec/output/triazine.scf.out

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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