Ec/output/pyridine.scf.out

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2021-06-21 14:01:29 +02:00
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