Ec/output/pyridazine.scf.out

362 lines
13 KiB
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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