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

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2020-11-16 09:46:09 +01:00
Date: 15/11/2020 18:41:35
===============
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 : thiophene
Task server running : tcp://172.28.1.51:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014172 s ] [ CPU TIME: 0.038344 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050886 s ] [ CPU TIME: 0.039465 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084470 s ] [ CPU TIME: 0.040322 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105020 s ] [ CPU TIME: 0.041185 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105640 s ] [ CPU TIME: 0.041621 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010792 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.178731 s ] [ CPU TIME: 0.399927 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.203202 s ] [ CPU TIME: 1.628730 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.219736 s ] [ CPU TIME: 2.643015 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011120 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.223158 s ] [ CPU TIME: 2.861631 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255710 s ] [ CPU TIME: 5.094206 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270537 s ] [ CPU TIME: 6.114573 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011330 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.273778 s ] [ CPU TIME: 6.330687 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011341 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.277279 s ] [ CPU TIME: 6.572060 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.290558 s ] [ CPU TIME: 7.485007 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
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.296693 s ] [ CPU TIME: 7.907108 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.305884 s ] [ CPU TIME: 8.530852 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.307337 s ] [ CPU TIME: 8.630855 s ] <<<<< ..
* mo_num 94
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.392572 s ] [ CPU TIME: 14.491047 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.393403 s ] [ CPU TIME: 14.548106 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.394222 s ] [ CPU TIME: 14.604299 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.475024 s ] [ CPU TIME: 20.165760 s ] <<<<< ..
AO map initialized : 12253725
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016193 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.485501 s ] [ CPU TIME: 20.886692 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016193 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.486489 s ] [ CPU TIME: 20.954730 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 75.5437183380127 MB
Number of AO integrals : 6433296
cpu time : 419.047915000000 s
wall time : 6.40904402732849 s ( x 65.3838408993850 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.130688 GB ] [ VIRT MEM : 5.257473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.924841 s ] [ CPU TIME: 442.071586 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.133614 GB ] [ VIRT MEM : 5.380104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.929629 s ] [ CPU TIME: 442.399322 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.133614 GB ] [ VIRT MEM : 5.380104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.935510 s ] [ CPU TIME: 442.816430 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.136021 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.188592 s ] [ CPU TIME: 460.069096 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.136021 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.188954 s ] [ CPU TIME: 460.095331 s ] <<<<< ..
* Nuclear repulsion energy 202.7006509431250
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.140087 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.218034 s ] [ CPU TIME: 462.183333 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.140102 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.220633 s ] [ CPU TIME: 462.369862 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.221938 s ] [ CPU TIME: 462.463326 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.222738 s ] [ CPU TIME: 462.520557 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.223498 s ] [ CPU TIME: 462.574765 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.382492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.223938 s ] [ CPU TIME: 462.606278 s ] <<<<< ..
Energy of the guess = -539.299769551089
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -541.8002147583 -2.5004452072 1.4385136058 0.0000000000 1
2 -548.3505294965 -6.5503147382 1.3945827209 0.0000000000 2
3 -551.2601944985 -2.9096650019 0.0992683815 0.0000000000 3
4 -551.3140114140 -0.0538169155 0.0472002702 0.0000000000 4
5 -551.3202119363 -0.0062005223 0.0087952675 0.0000000000 5
6 -551.3209299674 -0.0007180311 0.0040209382 0.0000000000 6
7 -551.3209920581 -0.0000620907 0.0013214335 0.0000000000 7
8 -551.3209979075 -0.0000058494 0.0011636560 0.0000000000 8
9 -551.3209997886 -0.0000018811 0.0009383178 0.0000000000 9
10 -551.3210022075 -0.0000024190 0.0009646808 0.5000000000 0
11 -551.3210023576 -0.0000001500 0.0001841874 0.2500000000 1
12 -551.3210024142 -0.0000000567 0.0001014356 0.1250000000 0
13 -551.3210024356 -0.0000000214 0.0000557869 0.0625000000 1
14 -551.3210024428 -0.0000000072 0.0000283455 0.0312500000 0
15 -551.3210024450 -0.0000000022 0.0000144847 0.0156250000 1
16 -551.3210024443 0.0000000007 0.0000180086 0.0312500000 0
17 -551.3210024454 -0.0000000011 0.0000107515 0.0156250000 1
18 -551.3210024457 -0.0000000003 0.0000047441 0.0078125000 0
19 -551.3210024458 -0.0000000001 0.0000029748 0.0039062500 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.143063 GB ] [ VIRT MEM : 5.382492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.437906 s ] [ CPU TIME: 812.002324 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -91.9782065150
2 -11.2640165789
3 -11.2639878463
4 -11.2410954886
5 -11.2401000452
6 -8.9821067994
7 -6.6636833324
8 -6.6626746395
9 -6.6608333835
10 -1.1708871750
11 -0.9848020080
12 -0.9835374123
13 -0.7668652924
14 -0.7493892483
15 -0.6962104690
16 -0.5742978672
17 -0.5490892588
18 -0.5247509112
19 -0.5201045357
20 -0.4721134993
21 -0.3439039985
22 -0.3252055476
23 0.1259648556
24 0.1931666665
25 0.1948040163
26 0.2213830244
27 0.2324284441
28 0.2343069355
29 0.2641460623
30 0.2862508093
31 0.4092137588
32 0.4419839162
33 0.5437942565
34 0.5915997644
35 0.6042910199
36 0.6472284703
37 0.6740444169
38 0.6910960425
39 0.6963733210
40 0.6995724319
41 0.7227097226
42 0.7244083486
43 0.7398403756
44 0.8029713324
45 0.8058766327
46 0.8179130713
47 0.8429509390
48 0.8672046355
49 0.8771538311
50 0.9245924626
51 0.9372635998
52 0.9800801016
53 0.9885828017
54 1.0814210713
55 1.1093865961
56 1.1427189160
57 1.1679083839
58 1.2176532600
59 1.2266662916
60 1.2506239299
61 1.2844665033
62 1.3162933110
63 1.3554410464
64 1.4142137657
65 1.5264998202
66 1.5357303210
67 1.5921858485
68 1.6386697866
69 1.7476807417
70 1.7568674713
71 1.8270023675
72 1.8461572540
73 1.8757948263
74 1.9279800794
75 1.9434082767
76 1.9665750503
77 2.0193280149
78 2.0283229246
79 2.0950780779
80 2.1038939475
81 2.2248762711
82 2.2301601863
83 2.2397502128
84 2.2747747031
85 2.3467869941
86 2.4356954128
87 2.4652053910
88 2.7105093276
89 2.7114147966
90 2.7618520189
91 2.8798558364
92 2.9674354784
93 3.0756482045
94 3.5947922657
======== ================
.. >>>>> [ RES MEM : 0.143326 GB ] [ VIRT MEM : 5.521214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.444295 s ] [ CPU TIME: 812.445144 s ] <<<<< ..
* SCF energy -551.3210024458040
.. >>>>> [ RES MEM : 0.143375 GB ] [ VIRT MEM : 5.521214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.585520 s ] [ CPU TIME: 821.627689 s ] <<<<< ..
Wall time: 0:00:20