Ec/benzene/cc-pvdz/benzene.scf.out
2020-11-03 22:26:03 +01:00

348 lines
13 KiB
Plaintext

Date: 03/11/2020 15:16:00
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : benzene
Task server running : tcp://172.28.1.77:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001374 s ] [ CPU TIME: 0.059267 s ] <<<<< ..
* mo_num 114
Read mo_coef
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087250 s ] [ CPU TIME: 1.548325 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020390 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097118 s ] [ CPU TIME: 2.220840 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020439 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101992 s ] [ CPU TIME: 2.513143 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106467 s ] [ CPU TIME: 2.786671 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020489 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109989 s ] [ CPU TIME: 3.016580 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020691 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115048 s ] [ CPU TIME: 3.361732 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020691 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124159 s ] [ CPU TIME: 3.999490 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.126967 s ] [ CPU TIME: 4.196035 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.020737 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.129941 s ] [ CPU TIME: 4.404604 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020737 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.132624 s ] [ CPU TIME: 4.590502 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
* mo_label Canonical
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.195237 s ] [ CPU TIME: 8.966821 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.219412 s ] [ CPU TIME: 10.680173 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.230385 s ] [ CPU TIME: 11.458083 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.023853 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.241385 s ] [ CPU TIME: 12.241341 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.253388 s ] [ CPU TIME: 13.091842 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.253703 s ] [ CPU TIME: 13.115733 s ] <<<<< ..
* Nuclear repulsion energy 203.8798189745396
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.299391 s ] [ CPU TIME: 16.351258 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024921 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.306373 s ] [ CPU TIME: 16.846687 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025280 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.364390 s ] [ CPU TIME: 20.956931 s ] <<<<< ..
AO map initialized : 26357430
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025723 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.376385 s ] [ CPU TIME: 21.807855 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.025723 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.386373 s ] [ CPU TIME: 22.515952 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 160.661808013916 MB
Number of AO integrals : 13722502
cpu time : 527.471407000000 s
wall time : 8.41025805473328 s ( x 62.7176245446048 )
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.213047 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.892141 s ] [ CPU TIME: 556.633565 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.895957 s ] [ CPU TIME: 556.892928 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.896748 s ] [ CPU TIME: 556.948847 s ] <<<<< ..
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.897500 s ] [ CPU TIME: 557.001798 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.216827 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.902518 s ] [ CPU TIME: 557.349179 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.904124 s ] [ CPU TIME: 557.462608 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.904895 s ] [ CPU TIME: 557.517119 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.905682 s ] [ CPU TIME: 557.572377 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.532715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.906131 s ] [ CPU TIME: 557.604113 s ] <<<<< ..
Energy of the guess = -230.722244986006
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -230.7222449860 -0.0000000000 0.0000011344 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.218319 GB ] [ VIRT MEM : 5.532715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.993407 s ] [ CPU TIME: 563.788003 s ] <<<<< ..
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.219925 GB ] [ VIRT MEM : 5.532898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.169235 s ] [ CPU TIME: 575.456451 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2379098983
2 -11.2373497027
3 -11.2373496811
4 -11.2361424289
5 -11.2361424073
6 -11.2355548407
7 -1.1494996859
8 -1.0137847021
9 -1.0137846148
10 -0.8223064372
11 -0.8223064157
12 -0.7069566985
13 -0.6416989180
14 -0.6158085349
15 -0.5852684847
16 -0.5852683926
17 -0.4997750520
18 -0.4911424881
19 -0.4911424429
20 -0.3338439301
21 -0.3338436038
22 0.1379132400
23 0.1379134541
24 0.1829848446
25 0.2202640433
26 0.2202640855
27 0.2561040769
28 0.2561040857
29 0.2732602420
30 0.3519954709
31 0.4383078868
32 0.4383079154
33 0.4707683530
34 0.4707683572
35 0.5847657643
36 0.5901850089
37 0.6762553886
38 0.6801811354
39 0.7128895081
40 0.7315803194
41 0.7315803302
42 0.7415985442
43 0.7415985511
44 0.7448380974
45 0.7452000771
46 0.7452001611
47 0.8231943527
48 0.8231943824
49 0.8536231547
50 0.8536231974
51 0.8902954412
52 0.8902954960
53 0.9110483652
54 0.9901291185
55 0.9984369850
56 1.0484687533
57 1.1071751729
58 1.1071752011
59 1.1279939501
60 1.1528401060
61 1.2043615894
62 1.2043616778
63 1.2460389758
64 1.2460390604
65 1.2470982821
66 1.2470983482
67 1.3156355765
68 1.3210417124
69 1.3210417344
70 1.4722192930
71 1.5170676673
72 1.5170676735
73 1.7199385742
74 1.7450739662
75 1.7450739800
76 1.7690395422
77 1.8154838075
78 1.8732575832
79 1.8732576267
80 1.9015753397
81 1.9015754058
82 1.9016451293
83 1.9542326587
84 1.9542327214
85 1.9655627282
86 1.9655627524
87 1.9656459606
88 2.0940985744
89 2.0940986347
90 2.1291123953
91 2.1504136525
92 2.1504136700
93 2.1691224572
94 2.1716119726
95 2.1716119793
96 2.2706942171
97 2.2706943096
98 2.2889851261
99 2.2889852007
100 2.3355834044
101 2.5032347418
102 2.5688361864
103 2.7159959115
104 2.7699366956
105 2.7699367310
106 2.7993652573
107 2.7993653152
108 2.9761622456
109 2.9761622476
110 3.0083510488
111 3.1448316569
112 3.2885499208
113 3.2885499532
114 4.0471872280
======== ================
.. >>>>> [ RES MEM : 0.221790 GB ] [ VIRT MEM : 5.671619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.177173 s ] [ CPU TIME: 576.015551 s ] <<<<< ..
* SCF energy -230.7222449860287
.. >>>>> [ RES MEM : 0.222015 GB ] [ VIRT MEM : 5.671764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.784105 s ] [ CPU TIME: 592.426068 s ] <<<<< ..
Wall time: 0:00:13