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Add firsts output of cyclopentadiene cc-pvdz

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Mickaël Véril 2020-10-27 11:04:04 +01:00
parent fbfb5d99d6
commit d1216bbb33
2 changed files with 359 additions and 0 deletions
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Core : (1, 2, 3, 4, 5)
Inactive
Active : (6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100)
Virtual
Deleted

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Date: 27/10/2020 10:33:23
===============
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 : cyclopentadiene
Task server running : tcp://172.28.0.116:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041912 s ] [ CPU TIME: 0.040401 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069645 s ] [ CPU TIME: 0.041559 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084091 s ] [ CPU TIME: 0.042368 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097088 s ] [ CPU TIME: 0.043387 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097628 s ] [ CPU TIME: 0.043812 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010792 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.128771 s ] [ CPU TIME: 0.114587 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011036 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.156879 s ] [ CPU TIME: 1.684799 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011066 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.161116 s ] [ CPU TIME: 1.921957 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011078 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164743 s ] [ CPU TIME: 2.151239 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011238 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.169517 s ] [ CPU TIME: 2.465715 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011238 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188493 s ] [ CPU TIME: 3.734910 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011269 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.192194 s ] [ CPU TIME: 3.983046 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.195562 s ] [ CPU TIME: 4.211090 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.198402 s ] [ CPU TIME: 4.403450 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.202513 s ] [ CPU TIME: 4.688570 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.011494 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210292 s ] [ CPU TIME: 5.226578 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.011738 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.211876 s ] [ CPU TIME: 5.337819 s ] <<<<< ..
* mo_num 100
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015579 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.295982 s ] [ CPU TIME: 11.274545 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.015579 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.296747 s ] [ CPU TIME: 11.328726 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015579 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.297531 s ] [ CPU TIME: 11.383901 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015579 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.325213 s ] [ CPU TIME: 13.344369 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016201 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.328066 s ] [ CPU TIME: 13.546148 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016201 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.329065 s ] [ CPU TIME: 13.617116 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 297.233018000000 s
wall time : 4.88083410263062 s ( x 60.8979964797002 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.190746 GB ] [ VIRT MEM : 5.337711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.278629 s ] [ CPU TIME: 315.685163 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.193264 GB ] [ VIRT MEM : 5.468254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.284474 s ] [ CPU TIME: 316.079364 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.193264 GB ] [ VIRT MEM : 5.468254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.284957 s ] [ CPU TIME: 316.113601 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.196396 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.406574 s ] [ CPU TIME: 323.964528 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.196396 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.406917 s ] [ CPU TIME: 323.989145 s ] <<<<< ..
* Nuclear repulsion energy 156.8900158761648
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.199402 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.466542 s ] [ CPU TIME: 328.234842 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.469377 s ] [ CPU TIME: 328.438591 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.470762 s ] [ CPU TIME: 328.537752 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.471523 s ] [ CPU TIME: 328.591934 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.472270 s ] [ CPU TIME: 328.645617 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.470917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.472708 s ] [ CPU TIME: 328.676954 s ] <<<<< ..
Energy of the guess = -180.277661802919
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -192.0618326042 -11.7841708013 0.3847651671 0.0000000000 1
2 -192.6553628779 -0.5935302737 0.1765283863 0.0000000000 2
3 -192.8010072671 -0.1456443891 0.0345640317 0.0000000000 3
4 -192.8074246828 -0.0064174157 0.0133823643 0.0000000000 4
5 -192.8082214402 -0.0007967574 0.0068328365 0.0000000000 5
6 -192.8083117437 -0.0000903035 0.0013375712 0.0000000000 6
7 -192.8083191320 -0.0000073883 0.0004738281 0.0000000000 7
8 -192.8083195635 -0.0000004315 0.0001767231 0.0000000000 8
9 -192.8083197517 -0.0000001882 0.0002199111 0.5000000000 0
10 -192.8083197727 -0.0000000210 0.0000579347 0.2500000000 1
11 -192.8083197808 -0.0000000081 0.0000363329 0.1250000000 0
12 -192.8083197837 -0.0000000030 0.0000192823 0.0625000000 1
13 -192.8083197846 -0.0000000009 0.0000090288 0.0312500000 0
14 -192.8083197848 -0.0000000002 0.0000039400 0.0156250000 1
15 -192.8083197849 -0.0000000001 0.0000016699 0.0078125000 0
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.202194 GB ] [ VIRT MEM : 5.470917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.415236 s ] [ CPU TIME: 528.034533 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2325459523
2 -11.2294883425
3 -11.2288540596
4 -11.2270787811
5 -11.2269981266
6 -1.1491306930
7 -0.9618214368
8 -0.9540190993
9 -0.7528412093
10 -0.7250929734
11 -0.6927076194
12 -0.5911349685
13 -0.5570314086
14 -0.5234015774
15 -0.5047580323
16 -0.4994299701
17 -0.4103095932
18 -0.3041761340
19 0.1306138044
20 0.1947988609
21 0.2282794160
22 0.2335225124
23 0.2472701438
24 0.2528025300
25 0.2559142350
26 0.2621334973
27 0.3683314787
28 0.3815397697
29 0.4564404007
30 0.4658343041
31 0.5928607311
32 0.6155456801
33 0.6591520399
34 0.6922038246
35 0.7068482764
36 0.7322741743
37 0.7475816244
38 0.7479206868
39 0.7598635524
40 0.7902017893
41 0.8203917981
42 0.8377323035
43 0.8514091950
44 0.8802242248
45 0.8920079971
46 0.9150850761
47 0.9404582201
48 0.9645808302
49 0.9887585777
50 1.0250775587
51 1.0750115341
52 1.1358174971
53 1.1732245381
54 1.1751129720
55 1.2383332859
56 1.2478019370
57 1.2811481434
58 1.3139567160
59 1.3376863316
60 1.4598749845
61 1.5063058998
62 1.5271616982
63 1.6192427754
64 1.6212158396
65 1.7511338296
66 1.7516655585
67 1.8008646757
68 1.8105118477
69 1.8509003684
70 1.8807220178
71 1.9240187612
72 1.9473586709
73 1.9591771193
74 2.0011153424
75 2.0286144642
76 2.0352983051
77 2.0470948006
78 2.0500439848
79 2.0986193505
80 2.0999427644
81 2.1318940231
82 2.1831910985
83 2.1984760371
84 2.3022657398
85 2.3025237064
86 2.3763979624
87 2.4245159315
88 2.4667579691
89 2.5043854928
90 2.5554270790
91 2.6132072346
92 2.7612328334
93 2.7727721624
94 2.8034968418
95 2.8901268004
96 2.9133729868
97 2.9412279420
98 2.9751121903
99 3.3061900609
100 3.6234276482
======== ================
.. >>>>> [ RES MEM : 0.202374 GB ] [ VIRT MEM : 5.609638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.421763 s ] [ CPU TIME: 528.496695 s ] <<<<< ..
* SCF energy -192.8083197848772
.. >>>>> [ RES MEM : 0.202442 GB ] [ VIRT MEM : 5.609638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.547614 s ] [ CPU TIME: 536.765404 s ] <<<<< ..
Wall time: 0:00:12