CBD/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.scf.out

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2021-04-14 11:41:05 +02:00
Date: 23/01/2021 11:34:18
===============
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 : CBD_D2h
Task server running : tcp://172.28.1.58:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001120 s ] [ CPU TIME: 0.057225 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003143 s ] [ CPU TIME: 0.058021 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.004867 s ] [ CPU TIME: 0.058759 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.007693 s ] [ CPU TIME: 0.059659 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.008161 s ] [ CPU TIME: 0.059995 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019173 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045294 s ] [ CPU TIME: 1.374627 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019466 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055891 s ] [ CPU TIME: 1.934230 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060871 s ] [ CPU TIME: 2.197868 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019527 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120617 s ] [ CPU TIME: 5.702962 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.125652 s ] [ CPU TIME: 5.993236 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.128557 s ] [ CPU TIME: 6.163959 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.132021 s ] [ CPU TIME: 6.367276 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.143888 s ] [ CPU TIME: 7.065113 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162986 s ] [ CPU TIME: 8.187826 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.169561 s ] [ CPU TIME: 8.582759 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.020000 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.189328 s ] [ CPU TIME: 9.785235 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.190798 s ] [ CPU TIME: 9.875417 s ] <<<<< ..
* mo_num 128
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.260803 s ] [ CPU TIME: 14.210764 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.261431 s ] [ CPU TIME: 14.251884 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.262055 s ] [ CPU TIME: 14.292061 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.264682 s ] [ CPU TIME: 14.460189 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.026440 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.267321 s ] [ CPU TIME: 14.630917 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.026440 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.268114 s ] [ CPU TIME: 14.682248 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 254.538990020752 MB
Number of AO integrals : 22021383
cpu time : 418.965961000000 s
wall time : 7.20033693313599 s ( x 58.1869938713446 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.302547 GB ] [ VIRT MEM : 5.527912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.614664 s ] [ CPU TIME: 443.812889 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.306049 GB ] [ VIRT MEM : 5.655460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.624122 s ] [ CPU TIME: 444.454515 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.306049 GB ] [ VIRT MEM : 5.655460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.624499 s ] [ CPU TIME: 444.481332 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.311668 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.775988 s ] [ CPU TIME: 453.994910 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.311668 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.776264 s ] [ CPU TIME: 454.016215 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.317219 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.901145 s ] [ CPU TIME: 462.858879 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.317257 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.912971 s ] [ CPU TIME: 463.695448 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.914885 s ] [ CPU TIME: 463.831622 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.915511 s ] [ CPU TIME: 463.876197 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.916100 s ] [ CPU TIME: 463.917586 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.659786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.916457 s ] [ CPU TIME: 463.943165 s ] <<<<< ..
Energy of the guess = -141.045644088832
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -151.5957656878 -10.5501215989 0.7919152342 0.0000000000 1
2 -153.3894816703 -1.7937159825 0.2329173476 0.0000000000 2
3 -153.6511915802 -0.2617099099 0.0418612980 0.0000000000 3
4 -153.6607444024 -0.0095528222 0.0074883411 0.0000000000 4
5 -153.6610793305 -0.0003349281 0.0012526844 0.0000000000 5
6 -153.6610979676 -0.0000186371 0.0006975331 0.0000000000 6
7 -153.6610994559 -0.0000014883 0.0005568780 0.0000000000 7
8 -153.6610997931 -0.0000003372 0.0005047753 0.0000000000 8
9 -153.6611006411 -0.0000008480 0.0005809427 0.5000000000 0
10 -153.6611008270 -0.0000001859 0.0001931035 0.2500000000 1
11 -153.6611009112 -0.0000000842 0.0001177884 0.1250000000 0
12 -153.6611009453 -0.0000000340 0.0000637454 0.0625000000 1
13 -153.6611009559 -0.0000000107 0.0000310057 0.0312500000 0
14 -153.6611009586 -0.0000000027 0.0000142219 0.0156250000 1
15 -153.6611009592 -0.0000000006 0.0000063450 0.0078125000 0
16 -153.6611009593 -0.0000000001 0.0000028043 0.0039062500 1
17 -153.6611009594 -0.0000000000 0.0000000486 0.0019531250 2
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.321911 GB ] [ VIRT MEM : 5.661972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.043565 s ] [ CPU TIME: 806.003966 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2517616048
2 -11.2512958113
3 -11.2501811548
4 -11.2497082742
5 -1.1623566938
6 -0.9150123946
7 -0.8301973482
8 -0.7046222151
9 -0.6988404596
10 -0.5556858373
11 -0.5397681188
12 -0.4751760979
13 -0.4604956018
14 -0.2753650587
15 0.0379595604
16 0.0428217525
17 0.0443904314
18 0.0578117685
19 0.0635097145
20 0.1196945509
21 0.1238139243
22 0.1299890880
23 0.1348498304
24 0.1440917156
25 0.1462946436
26 0.1522540367
27 0.1602167901
28 0.1672457066
29 0.1695921361
30 0.1731781326
31 0.1785063173
32 0.1919782678
33 0.2499100085
34 0.2661103865
35 0.2750458107
36 0.2966711854
37 0.3223452772
38 0.3339967472
39 0.3598246014
40 0.3681739219
41 0.3895890328
42 0.4135661404
43 0.4229582487
44 0.4309467099
45 0.4324733916
46 0.4530584153
47 0.4629596241
48 0.4750365764
49 0.4898170746
50 0.5210638705
51 0.5296294719
52 0.5326844374
53 0.5780456236
54 0.5782143483
55 0.6087038681
56 0.6177294694
57 0.6339912427
58 0.6378301536
59 0.6391481597
60 0.6454235130
61 0.6953197097
62 0.6978210455
63 0.7038611930
64 0.7090081492
65 0.7299397531
66 0.7661248535
67 0.7746602548
68 0.8374031701
69 0.8376641676
70 0.8473995627
71 0.8489906011
72 0.8799523550
73 0.9105774387
74 0.9700767813
75 1.0028334750
76 1.0507804735
77 1.0665636456
78 1.0754822598
79 1.1179175443
80 1.1562710934
81 1.1635317789
82 1.1875327880
83 1.2874686711
84 1.2974161565
85 1.3616933648
86 1.3849797061
87 1.4436233101
88 1.4966299963
89 1.5099642542
90 1.5179360843
91 1.5888739473
92 1.6087075311
93 1.6270994626
94 1.6615059300
95 1.6776883169
96 1.7182314176
97 1.7436995780
98 1.7692980612
99 1.7935722358
100 1.8347736098
101 1.8470979535
102 1.8630038028
103 1.9225051076
104 1.9313617674
105 1.9657546851
106 2.0421430404
107 2.1193660718
108 2.1427206072
109 2.1871176759
110 2.2072209428
111 2.2539551419
112 2.2673526669
113 2.2776301813
114 2.3483219199
115 2.3837054181
116 2.4897014055
117 2.6388033137
118 2.7124380694
119 2.7290349249
120 2.7407340151
121 2.7596361739
122 2.7736921537
123 2.8975440757
124 3.0151793374
125 3.4607506928
126 3.5995705152
127 3.6574480376
128 4.4414139535
======== ================
.. >>>>> [ RES MEM : 0.322250 GB ] [ VIRT MEM : 5.800694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.050048 s ] [ CPU TIME: 806.450533 s ] <<<<< ..
* SCF energy -153.6611009593803
.. >>>>> [ RES MEM : 0.322353 GB ] [ VIRT MEM : 5.800694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.231347 s ] [ CPU TIME: 818.071552 s ] <<<<< ..
Wall time: 0:00:15