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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/CBD

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This commit is contained in:
EnzoMonino 2021-04-15 09:05:31 +02:00
commit 70fa327b71
159 changed files with 301194 additions and 78 deletions
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CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.fc.out Normal file
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Core : (1, 2, 3, 4)
Inactive
Active : (5, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128)
Virtual
Deleted

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Date: 22/01/2021 05:24:53
===============
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://172.28.1.105:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.017498 s ] [ CPU TIME: 0.031458 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023895 s ] [ CPU TIME: 0.031997 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.036112 s ] [ CPU TIME: 0.032867 s ] <<<<< ..
* mo_num 128
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050863 s ] [ CPU TIME: 0.033927 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019497 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092051 s ] [ CPU TIME: 1.342770 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019497 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109106 s ] [ CPU TIME: 2.396630 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 12810966
* Dimension of the psi arrays 12810966
* N_int 2
Read psi_det
* Number of unique beta determinants 1219869
* Number of unique alpha determinants 1219869
Read psi_coef 12810966 2
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.492569 GB ] [ VIRT MEM : 8.477139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.343969 s ] [ CPU TIME: 4523.834509 s ] <<<<< ..
* Number of active MOs 124
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
Core, Inactive and Active MOs:
1 2 3 4 5 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 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128
.. >>>>> [ RES MEM : 3.493027 GB ] [ VIRT MEM : 8.477139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.352856 s ] [ CPU TIME: 4524.465494 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9848024825 9.9848024825
6 1.9801168345 11.9649193170
7 1.9787873020 13.9437066190
8 1.9759208182 15.9196274372
9 1.9752592197 17.8948866569
10 1.9712885105 19.8661751675
11 1.9634681744 21.8296433419
12 1.9625814817 23.7922248236
13 1.9077395117 25.6999643353
14 1.0161676689 26.7161320041
15 0.9721870678 27.6883190719
16 0.0670141750 27.7553332469
17 0.0264884783 27.7818217252
18 0.0209261526 27.8027478778
19 0.0159873729 27.8187352507
20 0.0147658344 27.8335010851
21 0.0143974749 27.8478985600
22 0.0126652884 27.8605638484
23 0.0120362191 27.8726000676
24 0.0092210559 27.8818211235
25 0.0090247410 27.8908458645
26 0.0075099756 27.8983558401
27 0.0066747737 27.9050306138
28 0.0065879544 27.9116185681
29 0.0065137867 27.9181323549
30 0.0064059685 27.9245383234
31 0.0060862881 27.9306246114
32 0.0049865293 27.9356111408
33 0.0049079662 27.9405191070
34 0.0043148348 27.9448339418
35 0.0042473372 27.9490812791
36 0.0040030434 27.9530843225
37 0.0030687497 27.9561530722
38 0.0029337467 27.9590868189
39 0.0027777802 27.9618645991
40 0.0027133157 27.9645779148
41 0.0025148808 27.9670927956
42 0.0023904769 27.9694832725
43 0.0021560243 27.9716392968
44 0.0017793809 27.9734186777
45 0.0017341491 27.9751528268
46 0.0016813498 27.9768341766
47 0.0015866905 27.9784208671
48 0.0014943242 27.9799151913
49 0.0012442015 27.9811593928
50 0.0011014101 27.9822608028
51 0.0010923870 27.9833531898
52 0.0010397468 27.9843929366
53 0.0009001451 27.9852930816
54 0.0008756558 27.9861687374
55 0.0008190774 27.9869878148
56 0.0008098663 27.9877976811
57 0.0007837320 27.9885814131
58 0.0006921624 27.9892735755
59 0.0006032758 27.9898768513
60 0.0005335870 27.9904104383
61 0.0005185418 27.9909289801
62 0.0004894894 27.9914184695
63 0.0004810518 27.9918995213
64 0.0004710891 27.9923706104
65 0.0004518146 27.9928224250
66 0.0003635420 27.9931859670
67 0.0003429836 27.9935289506
68 0.0003295726 27.9938585231
69 0.0003214455 27.9941799686
70 0.0003189274 27.9944988961
71 0.0003121848 27.9948110809
72 0.0003071429 27.9951182237
73 0.0003048805 27.9954231043
74 0.0002710050 27.9956941093
75 0.0002506028 27.9959447121
76 0.0002456188 27.9961903309
77 0.0002344890 27.9964248199
78 0.0002313657 27.9966561856
79 0.0001746162 27.9968308018
80 0.0001672244 27.9969980262
81 0.0001662078 27.9971642341
82 0.0001603680 27.9973246021
83 0.0001594132 27.9974840153
84 0.0001544503 27.9976384656
85 0.0001402463 27.9977787119
86 0.0001363079 27.9979150197
87 0.0001306908 27.9980457105
88 0.0001306654 27.9981763760
89 0.0001175145 27.9982938905
90 0.0001118883 27.9984057788
91 0.0001104496 27.9985162284
92 0.0000931548 27.9986093832
93 0.0000850064 27.9986943896
94 0.0000821023 27.9987764920
95 0.0000805044 27.9988569964
96 0.0000727575 27.9989297539
97 0.0000710823 27.9990008362
98 0.0000643005 27.9990651367
99 0.0000621375 27.9991272742
100 0.0000616660 27.9991889402
101 0.0000543718 27.9992433120
102 0.0000521890 27.9992955010
103 0.0000506666 27.9993461676
104 0.0000466180 27.9993927856
105 0.0000451196 27.9994379052
106 0.0000441579 27.9994820630
107 0.0000419137 27.9995239768
108 0.0000418506 27.9995658274
109 0.0000406112 27.9996064385
110 0.0000396823 27.9996461208
111 0.0000356799 27.9996818007
112 0.0000336483 27.9997154490
113 0.0000324052 27.9997478542
114 0.0000311871 27.9997790412
115 0.0000289732 27.9998080144
116 0.0000280933 27.9998361077
117 0.0000271824 27.9998632901
118 0.0000257155 27.9998890056
119 0.0000223889 27.9999113944
120 0.0000159326 27.9999273270
121 0.0000141037 27.9999414307
122 0.0000131623 27.9999545930
123 0.0000094292 27.9999640222
124 0.0000086069 27.9999726291
125 0.0000079955 27.9999806246
126 0.0000066651 27.9999872897
127 0.0000066397 27.9999939294
128 0.0000060706 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 3.499546 GB ] [ VIRT MEM : 8.567253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.384452 s ] [ CPU TIME: 4526.683233 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 3.499546 GB ] [ VIRT MEM : 8.567253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.385341 s ] [ CPU TIME: 4526.745271 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:03:13

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Date: 31/01/2021 09:23:26
===============
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://172.28.0.187:41279
* mo_num 128
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.320821 s ] [ CPU TIME: 11.430245 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.355463 s ] [ CPU TIME: 11.431260 s ] <<<<< ..
* N_int 2
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.383491 s ] [ CPU TIME: 13.156435 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.419950 s ] [ CPU TIME: 15.520961 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.427457 s ] [ CPU TIME: 15.968316 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020206 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.431045 s ] [ CPU TIME: 16.199145 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.435760 s ] [ CPU TIME: 16.471940 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020294 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.439882 s ] [ CPU TIME: 16.696033 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.443819 s ] [ CPU TIME: 16.949104 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.444921 s ] [ CPU TIME: 17.023055 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021992 GB ] [ VIRT MEM : 5.080688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.606148 s ] [ CPU TIME: 25.627920 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022133 GB ] [ VIRT MEM : 5.080688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.609546 s ] [ CPU TIME: 25.852967 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022156 GB ] [ VIRT MEM : 5.080688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.613042 s ] [ CPU TIME: 26.083944 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022160 GB ] [ VIRT MEM : 5.080688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.615697 s ] [ CPU TIME: 26.259464 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
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 254.538990020752 MB
Number of AO integrals : 22021383
cpu time : 423.825145000000 s
wall time : 7.40066909790039 s ( x 57.2684901045287 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.259754 GB ] [ VIRT MEM : 5.411552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.881145 s ] [ CPU TIME: 441.349455 s ] <<<<< ..
Buffers : 73.84235 MB / core
10.29412 % in 7.82905602455139 s 422.445899963379 MB
Molecular integrals provided:
Size of MO map 417.734920501709 MB
Number of MO integrals: 21485001
cpu time : 688.422475000000 s
wall time : 12.2866921424866 s ( x 56.0299279103348 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.359138 GB ] [ VIRT MEM : 6.573406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.134897 s ] [ CPU TIME: 1129.445723 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.359138 GB ] [ VIRT MEM : 6.573406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.142607 s ] [ CPU TIME: 1129.976786 s ] <<<<< ..
* Number of determinants 129345888
* Dimension of the psi arrays 129345888
Read psi_coef 129345888 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 5.211323 GB ] [ VIRT MEM : 10.428883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 516.748435 s ] [ CPU TIME: 7074.370266 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 5.211323 GB ] [ VIRT MEM : 10.428883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 516.748930 s ] [ CPU TIME: 7074.370652 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 12.920692 GB ] [ VIRT MEM : 18.138851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1455.513490 s ] [ CPU TIME: 18351.344998 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.920765 GB ] [ VIRT MEM : 18.138851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1456.580907 s ] [ CPU TIME: 18365.104048 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 12.920765 GB ] [ VIRT MEM : 18.138851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1456.581544 s ] [ CPU TIME: 18365.148303 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.776733 GB ] [ VIRT MEM : 21.993835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1469.065564 s ] [ CPU TIME: 18824.010289 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1469.082639 s ] [ CPU TIME: 18825.172574 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1469.083374 s ] [ CPU TIME: 18825.224053 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1469.188408 s ] [ CPU TIME: 18832.453159 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1469.189131 s ] [ CPU TIME: 18832.502924 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1469.205744 s ] [ CPU TIME: 18833.646524 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 5294404
* Number of unique alpha determinants 5294404
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 41.933788 GB ] [ VIRT MEM : 54.874382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1573.632820 s ] [ CPU TIME: 20658.045383 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 41.933788 GB ] [ VIRT MEM : 54.874382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1573.646032 s ] [ CPU TIME: 20658.982896 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 41.936855 GB ] [ VIRT MEM : 54.940601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1573.689350 s ] [ CPU TIME: 20661.955358 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 41.936855 GB ] [ VIRT MEM : 54.940601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1573.690123 s ] [ CPU TIME: 20662.008494 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 41.936855 GB ] [ VIRT MEM : 54.940601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1573.695879 s ] [ CPU TIME: 20662.404727 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 41.936855 GB ] [ VIRT MEM : 54.940601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1573.747001 s ] [ CPU TIME: 20665.973965 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66790.217188 s ] [ CPU TIME: 4504369.224095 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66790.243702 s ] [ CPU TIME: 4504369.224896 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66790.308083 s ] [ CPU TIME: 4504369.226021 s ] <<<<< ..
.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66790.308285 s ] [ CPU TIME: 4504369.226165 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66790.343163 s ] [ CPU TIME: 4504369.227102 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 49.954659 GB ] [ VIRT MEM : 64.901642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66798.469222 s ] [ CPU TIME: 4504440.938717 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 49.954659 GB ] [ VIRT MEM : 64.901642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66798.481012 s ] [ CPU TIME: 4504440.939319 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 5626517
.. >>>>> [ RES MEM : 49.954697 GB ] [ VIRT MEM : 64.901642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66801.721010 s ] [ CPU TIME: 4504673.624638 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 49.954697 GB ] [ VIRT MEM : 64.901642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66801.761023 s ] [ CPU TIME: 4504676.459328 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 53.773586 GB ] [ VIRT MEM : 68.519310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66804.957571 s ] [ CPU TIME: 4504690.183300 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 54.730003 GB ] [ VIRT MEM : 69.483181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66808.694800 s ] [ CPU TIME: 4504954.916770 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 54.730003 GB ] [ VIRT MEM : 69.483181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66808.743164 s ] [ CPU TIME: 4504958.197410 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 54.730003 GB ] [ VIRT MEM : 69.483181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66808.775008 s ] [ CPU TIME: 4504960.407282 s ] <<<<< ..
.. >>>>> [ RES MEM : 54.730003 GB ] [ VIRT MEM : 69.483181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66808.775293 s ] [ CPU TIME: 4504960.428144 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 129345888
* Number of threads for diagonalization 72
* Memory(Gb) 110.0833132453263
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2262248653 0.000217 0.125E-03 -154.0763079042 0.000505 0.204E-03
2 -154.2264592841 0.000109 0.434E-04 -154.0767117985 0.000322 0.750E-04
3 -154.2265381987 0.000033 0.825E-05 -154.0768498240 0.000152 0.256E-04
4 -154.2265561069 0.000008 0.195E-05 -154.0768935454 0.000057 0.696E-05
5 -154.2265601121 0.000003 0.481E-06 -154.0769055834 0.000025 0.331E-05

381
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Date: 21/01/2021 10:29:26
===============
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://172.28.1.105:41379
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001638 s ] [ CPU TIME: 0.061351 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039023 s ] [ CPU TIME: 0.062457 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052330 s ] [ CPU TIME: 0.063198 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094797 s ] [ CPU TIME: 0.064079 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095321 s ] [ CPU TIME: 0.064418 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.129860 s ] [ CPU TIME: 0.130108 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139989 s ] [ CPU TIME: 0.702273 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019577 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.144228 s ] [ CPU TIME: 0.928956 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019585 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147621 s ] [ CPU TIME: 1.138450 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.152102 s ] [ CPU TIME: 1.431758 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.198888 s ] [ CPU TIME: 4.673461 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.217884 s ] [ CPU TIME: 6.002515 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.263807 s ] [ CPU TIME: 9.217107 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.346769 s ] [ CPU TIME: 15.022059 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 : 0.019814 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.362317 s ] [ CPU TIME: 16.106412 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.370641 s ] [ CPU TIME: 16.677222 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.020287 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.372352 s ] [ CPU TIME: 16.795734 s ] <<<<< ..
* mo_num 128
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025612 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.462415 s ] [ CPU TIME: 22.991980 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.025612 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.463040 s ] [ CPU TIME: 23.035799 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025612 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.463656 s ] [ CPU TIME: 23.078611 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025612 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.500648 s ] [ CPU TIME: 25.641956 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.026783 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.503021 s ] [ CPU TIME: 25.809763 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.026783 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.503723 s ] [ CPU TIME: 25.859501 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 : 435.906685000000 s
wall time : 7.47672104835510 s ( x 58.3018521328812 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.301823 GB ] [ VIRT MEM : 5.524860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.061947 s ] [ CPU TIME: 467.573731 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.305019 GB ] [ VIRT MEM : 5.652409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.068457 s ] [ CPU TIME: 468.027862 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.305019 GB ] [ VIRT MEM : 5.652409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.068860 s ] [ CPU TIME: 468.056988 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.314415 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.122876 s ] [ CPU TIME: 490.409805 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.314415 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.123148 s ] [ CPU TIME: 490.430502 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.317093 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.205217 s ] [ CPU TIME: 496.323303 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.317127 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.208655 s ] [ CPU TIME: 496.570480 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.317165 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.210618 s ] [ CPU TIME: 496.711153 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.317165 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.211231 s ] [ CPU TIME: 496.755664 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.317165 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.211846 s ] [ CPU TIME: 496.799238 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.317165 GB ] [ VIRT MEM : 5.658691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.212214 s ] [ CPU TIME: 496.825936 s ] <<<<< ..
Energy of the guess = -141.045644088833
==== ================ ================ ================ ================
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 : 0.321819 GB ] [ VIRT MEM : 5.658920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.579195 s ] [ CPU TIME: 845.580803 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 0.1602167900
28 0.1672457066
29 0.1695921361
30 0.1731781326
31 0.1785063173
32 0.1919782678
33 0.2499100084
34 0.2661103865
35 0.2750458107
36 0.2966711854
37 0.3223452772
38 0.3339967469
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 0.7090081493
65 0.7299397531
66 0.7661248535
67 0.7746602547
68 0.8374031701
69 0.8376641676
70 0.8473995626
71 0.8489906011
72 0.8799523550
73 0.9105774387
74 0.9700767813
75 1.0028334749
76 1.0507804735
77 1.0665636456
78 1.0754822598
79 1.1179175443
80 1.1562710933
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 1.6776883168
96 1.7182314176
97 1.7436995780
98 1.7692980612
99 1.7935722358
100 1.8347736099
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 2.6388033136
118 2.7124380694
119 2.7290349249
120 2.7407340151
121 2.7596361739
122 2.7736921537
123 2.8975440757
124 3.0151793373
125 3.4607506927
126 3.5995705152
127 3.6574480376
128 4.4414139533
======== ================
.. >>>>> [ RES MEM : 0.322144 GB ] [ VIRT MEM : 5.797642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.585720 s ] [ CPU TIME: 846.033372 s ] <<<<< ..
* SCF energy -153.6611009593801
.. >>>>> [ RES MEM : 0.322311 GB ] [ VIRT MEM : 5.797642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.723036 s ] [ CPU TIME: 854.471729 s ] <<<<< ..
Wall time: 0:00:26

355
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Date: 24/01/2021 07:15:08
===============
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: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017372 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033326 s ] [ CPU TIME: 0.029848 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017586 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037748 s ] [ CPU TIME: 0.030520 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070200 s ] [ CPU TIME: 1.155828 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079441 s ] [ CPU TIME: 1.635571 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080002 s ] [ CPU TIME: 1.665246 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083201 s ] [ CPU TIME: 1.831920 s ] <<<<< ..
* mo_num 128
Read mo_coef
* N_int 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.133831 s ] [ CPU TIME: 3.887067 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.134415 s ] [ CPU TIME: 3.923134 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.024754 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.161283 s ] [ CPU TIME: 5.521520 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024754 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163172 s ] [ CPU TIME: 5.635080 s ] <<<<< ..
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024979 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.191410 s ] [ CPU TIME: 7.325415 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.025448 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.205294 s ] [ CPU TIME: 8.123735 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025490 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.222996 s ] [ CPU TIME: 9.217929 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.025497 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.227640 s ] [ CPU TIME: 9.465662 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.025551 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.232679 s ] [ CPU TIME: 9.739164 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.025745 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.240525 s ] [ CPU TIME: 10.227402 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.025745 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.241218 s ] [ CPU TIME: 10.271681 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.027225 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.402077 s ] [ CPU TIME: 19.296302 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.027386 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.405120 s ] [ CPU TIME: 19.484354 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.027401 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.407855 s ] [ CPU TIME: 19.653075 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.027405 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.426983 s ] [ CPU TIME: 20.835704 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
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 254.538990020752 MB
Number of AO integrals : 22021383
cpu time : 439.746281000000 s
wall time : 7.54599499702454 s ( x 58.2754535582646 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.261967 GB ] [ VIRT MEM : 5.414101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.789206 s ] [ CPU TIME: 450.089422 s ] <<<<< ..
Buffers : 73.84235 MB / core
5.882353 % in 10.3433051109314 s 647.667400360107 MB
88.23529 % in 14.4810979366302 s 650.037281036377 MB
Molecular integrals provided:
Size of MO map 650.032970428467 MB
Number of MO integrals: 34065171
cpu time : 968.487939000000 s
wall time : 17.0453970432281 s ( x 56.8181507619832 )
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.457886 GB ] [ VIRT MEM : 8.674095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.194756 s ] [ CPU TIME: 1496.165421 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.457886 GB ] [ VIRT MEM : 8.674095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.231926 s ] [ CPU TIME: 1496.328390 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.269472 s ] [ CPU TIME: 1498.702107 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.270432 s ] [ CPU TIME: 1498.766181 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.275341 s ] [ CPU TIME: 1499.093157 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.289980 s ] [ CPU TIME: 1500.057817 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.297683 s ] [ CPU TIME: 1500.572623 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.298980 s ] [ CPU TIME: 1500.658719 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.300152 s ] [ CPU TIME: 1500.732939 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.300418 s ] [ CPU TIME: 1500.751591 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.300714 s ] [ CPU TIME: 1500.771687 s ] <<<<< ..
* Energy of state 1 -153.6588543021094
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.301693 s ] [ CPU TIME: 1500.838366 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 124
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
* Number of inactive MOs 0
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.481613 GB ] [ VIRT MEM : 8.762402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.340262 s ] [ CPU TIME: 1503.469688 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.481857 GB ] [ VIRT MEM : 8.766888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.341488 s ] [ CPU TIME: 1503.555284 s ] <<<<< ..
* Number of occupation patterns 1141
.. >>>>> [ RES MEM : 3.488213 GB ] [ VIRT MEM : 8.775284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.355040 s ] [ CPU TIME: 1504.495716 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.488213 GB ] [ VIRT MEM : 8.775284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.356208 s ] [ CPU TIME: 1504.577268 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.488213 GB ] [ VIRT MEM : 8.775288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.357038 s ] [ CPU TIME: 1504.633958 s ] <<<<< ..
* Number of unique beta determinants 1141
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.488640 GB ] [ VIRT MEM : 8.778286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.363961 s ] [ CPU TIME: 1505.077428 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of unique alpha determinants 1141
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.488873 GB ] [ VIRT MEM : 8.781284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.374065 s ] [ CPU TIME: 1505.782580 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.488873 GB ] [ VIRT MEM : 8.781284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.374344 s ] [ CPU TIME: 1505.802587 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2281
* Number of threads for diagonalization 72
* Memory(Gb) 0.6520338356494904E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6588549087 0.000000 0.226E-02 -153.5818039149 0.999958 0.147E+02
2 -153.6610905138 0.000000 0.150E-03 -153.5357142741 0.002034 0.266E+00
3 -153.6612624277 0.000000 0.282E-04 -153.5606446175 0.000090 0.845E-02
4 -153.6612973548 0.000000 0.645E-05 -153.5633022845 0.000014 0.554E-03
5 -153.6613056294 0.000000 0.170E-05 -153.5636953277 0.000006 0.179E-03
6 -153.6613078513 0.000000 0.499E-06 -153.5638290589 0.000004 0.125E-03
7 -153.6613084100 0.000000 0.909E-07 -153.5638676068 0.000001 0.556E-05
8 -153.6613085175 0.000000 0.128E-07 -153.5638754401 0.000001 0.293E-05
9 -153.6613085348 0.000000 0.274E-08 -153.5638782000 0.000000 0.121E-05
10 -153.6613085378 0.000000 0.627E-09 -153.5638793286 0.000000 0.627E-06
11 -153.6613085385 0.000000 0.165E-09 -153.5638796641 0.000000 0.138E-06
12 -153.6613085387 0.000000 0.461E-10 -153.5638797650 0.000000 0.281E-07
13 -153.6613085387 0.000000 0.119E-10 -153.5638797955 0.000000 0.823E-08
14 -153.6613085388 0.000000 0.325E-11 -153.5638798058 0.000000 0.349E-08
1 -153.6613085388 0.000000 0.325E-11 -153.5638798058 0.000000 0.349E-08
2 -153.6613085388 0.000000 0.133E-11 -153.5638798081 0.000000 0.111E-08
3 -153.6613085388 0.000000 0.975E-12 -153.5638798096 0.000000 0.562E-09
4 -153.6613085388 0.000000 0.343E-12 -153.5638798102 0.000000 0.744E-09
5 -153.6613085388 0.000000 0.118E-12 -153.5638798105 0.000000 0.158E-08
6 -153.6613085388 0.000000 0.422E-13 -153.5638798106 0.000000 0.204E-08
7 -153.6613085388 0.000000 0.114E-13 -153.5638798106 0.000000 0.312E-09
8 -153.6613085388 0.000000 0.326E-14 -153.5638798106 0.000000 0.293E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.498207 GB ] [ VIRT MEM : 9.095692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.340628 s ] [ CPU TIME: 1623.174005 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.498207 GB ] [ VIRT MEM : 9.095692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.341038 s ] [ CPU TIME: 1623.205498 s ] <<<<< ..
* Energy of state 1 -153.6613085387648
* S^2 of state 1 0.6627389275328019E-14
* Energy of state 2 -153.5638798106323
* S^2 of state 2 0.1652106808908297E-09
N_det = 2281
******************************
Energies of the states:
1 -153.661308538765
2 -153.563879810632
******************************
Excitation energies
2 9.742872813257009E-002
* Saved determinants 2281
Wall time: 0:00:31

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Core : (1, 2, 3, 4)
Inactive
Active : (5, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128)
Virtual
Deleted

3595
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Date: 24/01/2021 07:11:10
===============
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: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027017 s ] [ CPU TIME: 0.032655 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032026 s ] [ CPU TIME: 0.033143 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040138 s ] [ CPU TIME: 0.034003 s ] <<<<< ..
* mo_num 128
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045608 s ] [ CPU TIME: 0.034996 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095859 s ] [ CPU TIME: 2.178052 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113713 s ] [ CPU TIME: 3.300968 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 15369849
* Dimension of the psi arrays 15369849
* N_int 2
Read psi_det
* Number of unique beta determinants 1390406
* Number of unique alpha determinants 1390406
Read psi_coef 15369849 2
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.179977 GB ] [ VIRT MEM : 9.180141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.862095 s ] [ CPU TIME: 6037.293229 s ] <<<<< ..
* Number of active MOs 124
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
Core, Inactive and Active MOs:
1 2 3 4 5 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 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128
.. >>>>> [ RES MEM : 4.180305 GB ] [ VIRT MEM : 9.180141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.881430 s ] [ CPU TIME: 6038.663937 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9850331979 9.9850331979
6 1.9806374880 11.9656706860
7 1.9785865950 13.9442572810
8 1.9757107986 15.9199680796
9 1.9748668077 17.8948348873
10 1.9709354466 19.8657703339
11 1.9626200187 21.8283903526
12 1.9618383062 23.7902286587
13 1.9480516630 25.7382803217
14 1.4483638189 27.1866441406
15 0.5295911127 27.7162352533
16 0.0356890265 27.7519242798
17 0.0269369078 27.7788611876
18 0.0207126469 27.7995738345
19 0.0164786155 27.8160524500
20 0.0148992706 27.8309517206
21 0.0148501296 27.8458018501
22 0.0127074977 27.8585093478
23 0.0120945052 27.8706038530
24 0.0091746861 27.8797785391
25 0.0090136847 27.8887922239
26 0.0080889940 27.8968812179
27 0.0075250548 27.9044062727
28 0.0068444998 27.9112507725
29 0.0067614702 27.9180122427
30 0.0066826500 27.9246948927
31 0.0066595634 27.9313544561
32 0.0054290312 27.9367834872
33 0.0047018011 27.9414852884
34 0.0045044231 27.9459897115
35 0.0042322361 27.9502219476
36 0.0038449854 27.9540669330
37 0.0031002459 27.9571671789
38 0.0029625767 27.9601297556
39 0.0027121672 27.9628419228
40 0.0027056082 27.9655475310
41 0.0025366967 27.9680842277
42 0.0021756323 27.9702598600
43 0.0021749778 27.9724348378
44 0.0017879997 27.9742228375
45 0.0017848000 27.9760076375
46 0.0016062202 27.9776138577
47 0.0014962988 27.9791101566
48 0.0014956096 27.9806057661
49 0.0012701243 27.9818758904
50 0.0010825453 27.9829584357
51 0.0010503734 27.9840088091
52 0.0010062651 27.9850150741
53 0.0008227547 27.9858378289
54 0.0008182792 27.9866561081
55 0.0007899231 27.9874460312
56 0.0006993934 27.9881454246
57 0.0006831212 27.9888285458
58 0.0006522403 27.9894807861
59 0.0006173373 27.9900981234
60 0.0005466763 27.9906447996
61 0.0005235865 27.9911683862
62 0.0004906156 27.9916590018
63 0.0004770843 27.9921360861
64 0.0004769136 27.9926129997
65 0.0004638058 27.9930768055
66 0.0003887708 27.9934655763
67 0.0003678495 27.9938334259
68 0.0003194028 27.9941528287
69 0.0003170398 27.9944698685
70 0.0003130303 27.9947828988
71 0.0003112356 27.9950941343
72 0.0003075200 27.9954016544
73 0.0002800331 27.9956816875
74 0.0002681626 27.9959498501
75 0.0002534038 27.9962032539
76 0.0002303810 27.9964336349
77 0.0002130013 27.9966466362
78 0.0001726529 27.9968192892
79 0.0001687013 27.9969879904
80 0.0001654240 27.9971534145
81 0.0001623664 27.9973157809
82 0.0001618354 27.9974776163
83 0.0001511658 27.9976287821
84 0.0001438751 27.9977726572
85 0.0001412845 27.9979139417
86 0.0001343569 27.9980482987
87 0.0001317948 27.9981800935
88 0.0001207256 27.9983008191
89 0.0001190500 27.9984198690
90 0.0001125064 27.9985323754
91 0.0001082623 27.9986406377
92 0.0000935937 27.9987342314
93 0.0000881700 27.9988224014
94 0.0000788403 27.9989012417
95 0.0000740872 27.9989753289
96 0.0000714491 27.9990467779
97 0.0000657488 27.9991125267
98 0.0000603570 27.9991728837
99 0.0000594609 27.9992323446
100 0.0000513509 27.9992836955
101 0.0000495493 27.9993332447
102 0.0000470522 27.9993802969
103 0.0000466914 27.9994269883
104 0.0000403681 27.9994673564
105 0.0000395903 27.9995069466
106 0.0000387862 27.9995457329
107 0.0000382014 27.9995839343
108 0.0000380497 27.9996219840
109 0.0000361621 27.9996581461
110 0.0000334882 27.9996916343
111 0.0000321675 27.9997238018
112 0.0000302339 27.9997540357
113 0.0000286531 27.9997826888
114 0.0000259715 27.9998086602
115 0.0000259224 27.9998345827
116 0.0000255663 27.9998601489
117 0.0000244052 27.9998845542
118 0.0000243883 27.9999089425
119 0.0000197055 27.9999286480
120 0.0000133223 27.9999419703
121 0.0000131855 27.9999551558
122 0.0000100623 27.9999652181
123 0.0000073430 27.9999725611
124 0.0000072179 27.9999797790
125 0.0000059770 27.9999857560
126 0.0000049568 27.9999907129
127 0.0000049182 27.9999956311
128 0.0000043689 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 4.189930 GB ] [ VIRT MEM : 9.270256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.911975 s ] [ CPU TIME: 6040.823016 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 4.189930 GB ] [ VIRT MEM : 9.270256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.912780 s ] [ CPU TIME: 6040.881030 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:03:58

4994
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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

360
CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.cis.out Normal file
View File

@ -0,0 +1,360 @@
Date: 26/01/2021 06:52:00
===============
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://172.28.0.97:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034890 s ] [ CPU TIME: 0.030846 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056590 s ] [ CPU TIME: 0.031419 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.020706 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077945 s ] [ CPU TIME: 0.647662 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.020706 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081278 s ] [ CPU TIME: 0.827427 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020706 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081798 s ] [ CPU TIME: 0.856343 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020706 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084718 s ] [ CPU TIME: 1.014347 s ] <<<<< ..
* mo_num 128
Read mo_coef
* N_int 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135056 s ] [ CPU TIME: 3.042628 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135711 s ] [ CPU TIME: 3.085893 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.024754 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.144635 s ] [ CPU TIME: 3.637202 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024754 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.146359 s ] [ CPU TIME: 3.751256 s ] <<<<< ..
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024979 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.175354 s ] [ CPU TIME: 5.701929 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.025467 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.226132 s ] [ CPU TIME: 9.179056 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025509 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.266510 s ] [ CPU TIME: 11.989960 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.025517 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270942 s ] [ CPU TIME: 12.261028 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.025566 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.275597 s ] [ CPU TIME: 12.547325 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.025764 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.284901 s ] [ CPU TIME: 13.189158 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.025764 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.285494 s ] [ CPU TIME: 13.231157 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.027241 GB ] [ VIRT MEM : 5.087692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.454627 s ] [ CPU TIME: 23.599168 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.027386 GB ] [ VIRT MEM : 5.087692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.457705 s ] [ CPU TIME: 23.802811 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.027401 GB ] [ VIRT MEM : 5.087692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.460243 s ] [ CPU TIME: 23.970087 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.027405 GB ] [ VIRT MEM : 5.087692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.462596 s ] [ CPU TIME: 24.125723 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
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 254.538990020752 MB
Number of AO integrals : 22021383
cpu time : 445.790691000000 s
wall time : 7.54501700401306 s ( x 59.0841201236381 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.261959 GB ] [ VIRT MEM : 5.413143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.832750 s ] [ CPU TIME: 459.103834 s ] <<<<< ..
Buffers : 73.84235 MB / core
6.617647 % in 9.81398892402649 s 640.742980957031 MB
83.08823 % in 14.0099949836731 s 646.768486022949 MB
Molecular integrals provided:
Size of MO map 646.768486022949 MB
Number of MO integrals: 34084896
cpu time : 977.472644000000 s
wall time : 16.6487960815430 s ( x 58.7113109688235 )
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.270042 GB ] [ VIRT MEM : 8.558701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.813175 s ] [ CPU TIME: 1513.994291 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.270042 GB ] [ VIRT MEM : 8.558701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.849611 s ] [ CPU TIME: 1514.154957 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.887963 s ] [ CPU TIME: 1516.638246 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.888853 s ] [ CPU TIME: 1516.698557 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.904721 s ] [ CPU TIME: 1517.762524 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.923040 s ] [ CPU TIME: 1518.987514 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.930707 s ] [ CPU TIME: 1519.507239 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.932032 s ] [ CPU TIME: 1519.596385 s ] <<<<< ..
!!!!!!!! WARNING !!!!!!!!!
Within the 1 determinants selected
and the 4 states requested
We did not find any state with S^2 values close to 0.000000000000000E+000
We will then set the first N_states eigenvectors of the H matrix
as the CI_eigenvectors
You should consider more states and maybe ask for s2_eig to be .True. or just
enlarge the CI space
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.273308 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.933053 s ] [ CPU TIME: 1519.665498 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.273308 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.933344 s ] [ CPU TIME: 1519.685486 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ RES MEM : 3.273308 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.933625 s ] [ CPU TIME: 1519.705209 s ] <<<<< ..
* Energy of state 1 -153.6585868723918
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.273308 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.934499 s ] [ CPU TIME: 1519.764446 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 124
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
* Number of inactive MOs 0
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.313271 GB ] [ VIRT MEM : 8.664608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.977249 s ] [ CPU TIME: 1522.672118 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.313515 GB ] [ VIRT MEM : 8.669094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.978652 s ] [ CPU TIME: 1522.770093 s ] <<<<< ..
* Number of occupation patterns 1141
.. >>>>> [ RES MEM : 3.319649 GB ] [ VIRT MEM : 8.677490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.992159 s ] [ CPU TIME: 1523.710151 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.319649 GB ] [ VIRT MEM : 8.677490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.993297 s ] [ CPU TIME: 1523.788250 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.319893 GB ] [ VIRT MEM : 8.677498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.994452 s ] [ CPU TIME: 1523.862316 s ] <<<<< ..
* Number of unique beta determinants 1141
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.321079 GB ] [ VIRT MEM : 8.680496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.002500 s ] [ CPU TIME: 1524.374124 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of unique alpha determinants 1141
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.321537 GB ] [ VIRT MEM : 8.683495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.012668 s ] [ CPU TIME: 1525.076298 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.321537 GB ] [ VIRT MEM : 8.683495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.012945 s ] [ CPU TIME: 1525.096382 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2281
* Number of threads for diagonalization 72
* Memory(Gb) 0.6520338356494904E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6585873675 0.000000 0.225E-02 -153.5787466861 1.000037 0.193E+02
2 -153.6609695586 0.000000 0.165E-03 -153.6267699758 1.997383 0.342E-01
3 -153.6611679688 0.000000 0.411E-04 -153.6444971350 1.999761 0.110E-02
4 -153.6612195834 0.000000 0.118E-04 -153.6456747812 1.999971 0.147E-03
5 -153.6612345501 0.000000 0.340E-05 -153.6458398433 1.999989 0.305E-04
6 -153.6612394526 0.000000 0.950E-06 -153.6458754579 1.999997 0.945E-05
7 -153.6612406678 0.000000 0.211E-06 -153.6458881744 1.999999 0.241E-05
8 -153.6612408947 0.000000 0.311E-07 -153.6458910094 2.000000 0.703E-06
9 -153.6612409331 0.000000 0.842E-08 -153.6458920963 2.000000 0.234E-06
10 -153.6612409417 0.000000 0.167E-08 -153.6458924402 2.000000 0.913E-07
11 -153.6612409432 0.000000 0.352E-09 -153.6458925553 2.000000 0.184E-07
12 -153.6612409437 0.000000 0.791E-10 -153.6458925760 2.000000 0.529E-08
13 -153.6612409438 0.000000 0.227E-10 -153.6458925831 2.000000 0.114E-08
14 -153.6612409438 0.000000 0.566E-11 -153.6458925847 2.000000 0.358E-09
1 -153.6612409438 0.000000 0.566E-11 -153.6458925847 2.000000 0.358E-09
2 -153.6612409438 0.000000 0.197E-11 -153.6458925850 2.000000 0.113E-09
3 -153.6612409438 0.000000 0.102E-11 -153.6458925852 2.000000 0.408E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.333427 GB ] [ VIRT MEM : 8.997906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.443401 s ] [ CPU TIME: 1605.934791 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.333427 GB ] [ VIRT MEM : 8.997906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.443785 s ] [ CPU TIME: 1605.964378 s ] <<<<< ..
* Energy of state 1 -153.6612409438166
* S^2 of state 1 0.2196678196687656E-11
* Energy of state 2 -153.6458925851938
* S^2 of state 2 2.000000005048039
N_det = 2281
******************************
Energies of the states:
1 -153.661240943817
2 -153.645892585194
******************************
Excitation energies
2 1.534835862275941E-002
* Saved determinants 2281
Wall time: 0:00:29

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Core : (1, 2, 3, 4)
Inactive
Active : (5, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128)
Virtual
Deleted

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Date: 26/01/2021 06:48:05
===============
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://172.28.0.97:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041168 s ] [ CPU TIME: 0.030731 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056840 s ] [ CPU TIME: 0.031172 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068277 s ] [ CPU TIME: 0.032049 s ] <<<<< ..
* mo_num 128
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077389 s ] [ CPU TIME: 0.032999 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.927559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.134558 s ] [ CPU TIME: 1.881982 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.927559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.160326 s ] [ CPU TIME: 3.374371 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 15368193
* Dimension of the psi arrays 15368193
* N_int 2
Read psi_det
* Number of unique beta determinants 1350769
* Number of unique alpha determinants 1350769
Read psi_coef 15368193 2
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.175465 GB ] [ VIRT MEM : 9.171120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.187202 s ] [ CPU TIME: 6066.834491 s ] <<<<< ..
* Number of active MOs 124
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
Core, Inactive and Active MOs:
1 2 3 4 5 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 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128
.. >>>>> [ RES MEM : 4.175892 GB ] [ VIRT MEM : 9.171120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.216174 s ] [ CPU TIME: 6068.887976 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9849340311 9.9849340311
6 1.9806456598 11.9655796909
7 1.9785940621 13.9441737530
8 1.9757939964 15.9199677494
9 1.9750165979 17.8949843473
10 1.9713603658 19.8663447131
11 1.9645883006 21.8309330137
12 1.9638167283 23.7947497421
13 1.9386547210 25.7334044631
14 1.4515803892 27.1849848523
15 0.5293393667 27.7143242190
16 0.0472336606 27.7615578796
17 0.0247591207 27.7863170003
18 0.0196552259 27.8059722263
19 0.0161131148 27.8220853411
20 0.0149939185 27.8370792596
21 0.0145398685 27.8516191281
22 0.0128142572 27.8644333853
23 0.0121558403 27.8765892256
24 0.0090889469 27.8856781725
25 0.0074911136 27.8931692860
26 0.0071775013 27.9003467874
27 0.0067804847 27.9071272721
28 0.0065597323 27.9136870044
29 0.0064966271 27.9201836314
30 0.0064215156 27.9266051471
31 0.0060408922 27.9326460393
32 0.0053412905 27.9379873298
33 0.0045904014 27.9425777312
34 0.0044180199 27.9469957511
35 0.0041156513 27.9511114023
36 0.0035610264 27.9546724287
37 0.0030847161 27.9577571448
38 0.0029380716 27.9606952164
39 0.0027471411 27.9634423575
40 0.0027092500 27.9661516074
41 0.0025153948 27.9686670023
42 0.0021801418 27.9708471441
43 0.0021754874 27.9730226315
44 0.0017603216 27.9747829531
45 0.0017516063 27.9765345594
46 0.0016081038 27.9781426632
47 0.0014911810 27.9796338442
48 0.0013671182 27.9810009623
49 0.0012733639 27.9822743263
50 0.0011001559 27.9833744822
51 0.0010634642 27.9844379464
52 0.0009962287 27.9854341751
53 0.0008252644 27.9862594395
54 0.0008088989 27.9870683384
55 0.0008087151 27.9878770534
56 0.0007897563 27.9886668098
57 0.0007031746 27.9893699844
58 0.0006185221 27.9899885064
59 0.0005230395 27.9905115459
60 0.0005183597 27.9910299056
61 0.0004796730 27.9915095786
62 0.0004743656 27.9919839442
63 0.0004625790 27.9924465232
64 0.0004582674 27.9929047906
65 0.0004360991 27.9933408897
66 0.0003595275 27.9937004172
67 0.0003559629 27.9940563802
68 0.0003144066 27.9943707867
69 0.0003091564 27.9946799431
70 0.0003086697 27.9949886128
71 0.0003030672 27.9952916800
72 0.0002956470 27.9955873270
73 0.0002760834 27.9958634104
74 0.0002510917 27.9961145021
75 0.0002458464 27.9963603485
76 0.0002330422 27.9965933906
77 0.0002056802 27.9967990708
78 0.0001901702 27.9969892410
79 0.0001625732 27.9971518142
80 0.0001543679 27.9973061821
81 0.0001539063 27.9974600884
82 0.0001478923 27.9976079807
83 0.0001388951 27.9977468758
84 0.0001373429 27.9978842187
85 0.0001328704 27.9980170891
86 0.0001315453 27.9981486344
87 0.0001291805 27.9982778149
88 0.0001097084 27.9983875233
89 0.0001061765 27.9984936998
90 0.0001054790 27.9985991789
91 0.0001019147 27.9987010936
92 0.0000814174 27.9987825110
93 0.0000769252 27.9988594362
94 0.0000747426 27.9989341788
95 0.0000699717 27.9990041505
96 0.0000650576 27.9990692081
97 0.0000636174 27.9991328255
98 0.0000601184 27.9991929439
99 0.0000569010 27.9992498449
100 0.0000469082 27.9992967530
101 0.0000466334 27.9993433865
102 0.0000457545 27.9993891410
103 0.0000439172 27.9994330583
104 0.0000428909 27.9994759492
105 0.0000397074 27.9995156566
106 0.0000387635 27.9995544201
107 0.0000379944 27.9995924145
108 0.0000374945 27.9996299090
109 0.0000373104 27.9996672195
110 0.0000343759 27.9997015953
111 0.0000311457 27.9997327410
112 0.0000309923 27.9997637333
113 0.0000293992 27.9997931325
114 0.0000243848 27.9998175173
115 0.0000243205 27.9998418378
116 0.0000232356 27.9998650734
117 0.0000230269 27.9998881003
118 0.0000226206 27.9999107209
119 0.0000188267 27.9999295476
120 0.0000131471 27.9999426947
121 0.0000123954 27.9999550901
122 0.0000101650 27.9999652550
123 0.0000073405 27.9999725955
124 0.0000068628 27.9999794583
125 0.0000056789 27.9999851372
126 0.0000053217 27.9999904588
127 0.0000050521 27.9999955109
128 0.0000044891 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 4.184906 GB ] [ VIRT MEM : 9.261234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.362749 s ] [ CPU TIME: 6079.252729 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 4.184906 GB ] [ VIRT MEM : 9.261234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.363610 s ] [ CPU TIME: 6079.313480 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:03:54

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Date: 25/01/2021 10:23:23
===============
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 : CBD_D2h
Task server running : tcp://172.28.0.97:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001418 s ] [ CPU TIME: 0.062981 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091770 s ] [ CPU TIME: 0.063955 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105767 s ] [ CPU TIME: 0.064713 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127038 s ] [ CPU TIME: 0.065672 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127496 s ] [ CPU TIME: 0.065998 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142037 s ] [ CPU TIME: 0.200372 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.154057 s ] [ CPU TIME: 0.889476 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019527 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.158342 s ] [ CPU TIME: 1.106647 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162768 s ] [ CPU TIME: 1.378620 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.172545 s ] [ CPU TIME: 2.003568 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.182304 s ] [ CPU TIME: 2.632520 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.185024 s ] [ CPU TIME: 2.808393 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.187914 s ] [ CPU TIME: 2.995224 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.190249 s ] [ CPU TIME: 3.145248 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 : 0.019772 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.197758 s ] [ CPU TIME: 3.631784 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.206552 s ] [ CPU TIME: 4.193906 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.020241 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207810 s ] [ CPU TIME: 4.275413 s ] <<<<< ..
* mo_num 128
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025715 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.296158 s ] [ CPU TIME: 10.044164 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.025715 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.296862 s ] [ CPU TIME: 10.090608 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025715 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.297465 s ] [ CPU TIME: 10.130231 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025715 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.306482 s ] [ CPU TIME: 10.723383 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.026497 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.309341 s ] [ CPU TIME: 10.910729 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.026497 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.310207 s ] [ CPU TIME: 10.968720 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 : 431.359122000000 s
wall time : 7.35497188568115 s ( x 58.6486432177642 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.302711 GB ] [ VIRT MEM : 5.527874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.787729 s ] [ CPU TIME: 450.813389 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.305656 GB ] [ VIRT MEM : 5.655422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.795877 s ] [ CPU TIME: 451.374134 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.305656 GB ] [ VIRT MEM : 5.655422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.796254 s ] [ CPU TIME: 451.401161 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.313122 GB ] [ VIRT MEM : 5.655605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.952290 s ] [ CPU TIME: 461.256307 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.313122 GB ] [ VIRT MEM : 5.655605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.952575 s ] [ CPU TIME: 461.276975 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.317516 GB ] [ VIRT MEM : 5.655605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.078871 s ] [ CPU TIME: 470.220864 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.317543 GB ] [ VIRT MEM : 5.655605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.082290 s ] [ CPU TIME: 470.463219 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.317616 GB ] [ VIRT MEM : 5.655605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.084189 s ] [ CPU TIME: 470.597096 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.317616 GB ] [ VIRT MEM : 5.655605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.084866 s ] [ CPU TIME: 470.645396 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.317616 GB ] [ VIRT MEM : 5.655605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.085533 s ] [ CPU TIME: 470.692614 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.317616 GB ] [ VIRT MEM : 5.659748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.085904 s ] [ CPU TIME: 470.719364 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 : 0.322346 GB ] [ VIRT MEM : 5.661934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.808702 s ] [ CPU TIME: 783.576841 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 0.0578117684
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 0.1602167897
28 0.1672457066
29 0.1695921361
30 0.1731781326
31 0.1785063173
32 0.1919782678
33 0.2499100085
34 0.2661103866
35 0.2750458107
36 0.2966711854
37 0.3223452772
38 0.3339967461
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 0.7038611925
64 0.7090081490
65 0.7299397531
66 0.7661248535
67 0.7746602548
68 0.8374031701
69 0.8376641676
70 0.8473995626
71 0.8489906011
72 0.8799523550
73 0.9105774387
74 0.9700767813
75 1.0028334749
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 1.2974161563
85 1.3616933648
86 1.3849797061
87 1.4436233101
88 1.4966299963
89 1.5099642542
90 1.5179360844
91 1.5888739473
92 1.6087075311
93 1.6270994626
94 1.6615059300
95 1.6776883168
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 2.6388033136
118 2.7124380694
119 2.7290349249
120 2.7407340151
121 2.7596361739
122 2.7736921537
123 2.8975440757
124 3.0151793373
125 3.4607506927
126 3.5995705152
127 3.6574480376
128 4.4414139533
======== ================
.. >>>>> [ RES MEM : 0.322708 GB ] [ VIRT MEM : 5.800655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.815353 s ] [ CPU TIME: 784.037421 s ] <<<<< ..
* SCF energy -153.6611009593803
.. >>>>> [ RES MEM : 0.322823 GB ] [ VIRT MEM : 5.800655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.009054 s ] [ CPU TIME: 796.570989 s ] <<<<< ..
Wall time: 0:00:17

5
CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.fc.out Normal file
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@ -0,0 +1,5 @@
Core : (1, 2, 3, 4)
Inactive
Active : (5, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276)
Virtual
Deleted

5035
CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.fci.out Normal file
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File diff suppressed because it is too large Load Diff

462
CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.natorb.out Normal file
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@ -0,0 +1,462 @@
Date: 25/02/2021 15:49:16
===============
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://172.28.1.8:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023455 s ] [ CPU TIME: 0.031139 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031995 s ] [ CPU TIME: 0.031612 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046689 s ] [ CPU TIME: 0.032358 s ] <<<<< ..
* mo_num 276
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057784 s ] [ CPU TIME: 0.033441 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.155389 s ] [ CPU TIME: 1.713795 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.183829 s ] [ CPU TIME: 3.526620 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 11581751
* Dimension of the psi arrays 11581751
* N_int 5
Read psi_det
* Number of unique beta determinants 1264004
* Number of unique alpha determinants 1264004
Read psi_coef 11581751 2
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 5.897938 GB ] [ VIRT MEM : 10.882412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.596233 s ] [ CPU TIME: 14144.443510 s ] <<<<< ..
* Number of active MOs 272
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
Core, Inactive and Active MOs:
1 2 3 4 5 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 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128 129 130 131 132
133 134 135 136 137 138
139 140 141 142 143 144
145 146 147 148 149 150
151 152 153 154 155 156
157 158 159 160 161 162
163 164 165 166 167 168
169 170 171 172 173 174
175 176 177 178 179 180
181 182 183 184 185 186
187 188 189 190 191 192
193 194 195 196 197 198
199 200 201 202 203 204
205 206 207 208 209 210
211 212 213 214 215 216
217 218 219 220 221 222
223 224 225 226 227 228
229 230 231 232 233 234
235 236 237 238 239 240
241 242 243 244 245 246
247 248 249 250 251 252
253 254 255 256 257 258
259 260 261 262 263 264
265 266 267 268 269 270
271 272 273 274 275 276
.. >>>>> [ RES MEM : 5.897968 GB ] [ VIRT MEM : 10.882412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.611365 s ] [ CPU TIME: 14145.516687 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9839523822 9.9839523822
6 1.9800205877 11.9639729699
7 1.9791353695 13.9431083394
8 1.9765446009 15.9196529402
9 1.9752238873 17.8948768275
10 1.9711594616 19.8660362892
11 1.9642544565 21.8302907457
12 1.9639423935 23.7942331392
13 1.9283088245 25.7225419637
14 1.0085745965 26.7311165602
15 0.9775052105 27.7086217707
16 0.0469650941 27.7555868648
17 0.0237151702 27.7793020350
18 0.0188759346 27.7981779695
19 0.0148215127 27.8129994823
20 0.0136708405 27.8266703227
21 0.0131975645 27.8398678872
22 0.0117307890 27.8515986762
23 0.0111687792 27.8627674554
24 0.0094938860 27.8722613414
25 0.0084381180 27.8806994594
26 0.0075264067 27.8882258661
27 0.0065797611 27.8948056272
28 0.0065566738 27.9013623011
29 0.0063978159 27.9077601169
30 0.0063136220 27.9140737390
31 0.0057932762 27.9198670152
32 0.0050324724 27.9248994876
33 0.0047907298 27.9296902174
34 0.0041824159 27.9338726333
35 0.0038817160 27.9377543494
36 0.0037806384 27.9415349877
37 0.0031129856 27.9446479733
38 0.0027265433 27.9473745166
39 0.0027188912 27.9500934079
40 0.0026980617 27.9527914696
41 0.0024766340 27.9552681036
42 0.0023877830 27.9576558865
43 0.0020896049 27.9597454914
44 0.0019367432 27.9616822346
45 0.0018674170 27.9635496516
46 0.0017242289 27.9652738806
47 0.0015972753 27.9668711559
48 0.0015034159 27.9683745718
49 0.0013095651 27.9696841369
50 0.0012762766 27.9709604135
51 0.0012042424 27.9721646559
52 0.0010902682 27.9732549241
53 0.0010497115 27.9743046356
54 0.0010000147 27.9753046504
55 0.0009596802 27.9762643306
56 0.0009208652 27.9771851958
57 0.0008894936 27.9780746894
58 0.0008662360 27.9789409253
59 0.0007898020 27.9797307273
60 0.0007144414 27.9804451687
61 0.0006869405 27.9811321092
62 0.0006287557 27.9817608649
63 0.0005816287 27.9823424936
64 0.0005682716 27.9829107652
65 0.0005675652 27.9834783304
66 0.0005411877 27.9840195180
67 0.0005195523 27.9845390704
68 0.0004901352 27.9850292056
69 0.0004380054 27.9854672110
70 0.0004330453 27.9859002562
71 0.0004066616 27.9863069178
72 0.0003681865 27.9866751044
73 0.0003620609 27.9870371652
74 0.0003585077 27.9873956729
75 0.0003552548 27.9877509277
76 0.0003541702 27.9881050980
77 0.0003365827 27.9884416807
78 0.0003348599 27.9887765406
79 0.0003248632 27.9891014038
80 0.0003121813 27.9894135852
81 0.0002866204 27.9897002055
82 0.0002777937 27.9899779992
83 0.0002695881 27.9902475873
84 0.0002525514 27.9905001387
85 0.0002369391 27.9907370778
86 0.0002366213 27.9909736991
87 0.0002351168 27.9912088159
88 0.0002327199 27.9914415358
89 0.0002260411 27.9916675769
90 0.0002184160 27.9918859929
91 0.0002146026 27.9921005955
92 0.0002007846 27.9923013802
93 0.0001967201 27.9924981002
94 0.0001958445 27.9926939447
95 0.0001936369 27.9928875817
96 0.0001935641 27.9930811457
97 0.0001902178 27.9932713636
98 0.0001719721 27.9934433356
99 0.0001718122 27.9936151479
100 0.0001715544 27.9937867023
101 0.0001666036 27.9939533059
102 0.0001598102 27.9941131161
103 0.0001597333 27.9942728494
104 0.0001446717 27.9944175211
105 0.0001363424 27.9945538635
106 0.0001219748 27.9946758383
107 0.0001171786 27.9947930168
108 0.0001130253 27.9949060422
109 0.0001039739 27.9950100161
110 0.0001033785 27.9951133946
111 0.0001013619 27.9952147565
112 0.0000992879 27.9953140444
113 0.0000925464 27.9954065907
114 0.0000910979 27.9954976887
115 0.0000887403 27.9955864290
116 0.0000880658 27.9956744948
117 0.0000835991 27.9957580938
118 0.0000817405 27.9958398343
119 0.0000815358 27.9959213702
120 0.0000763331 27.9959977032
121 0.0000759765 27.9960736797
122 0.0000756052 27.9961492849
123 0.0000752328 27.9962245178
124 0.0000729061 27.9962974238
125 0.0000719117 27.9963693355
126 0.0000696770 27.9964390125
127 0.0000683034 27.9965073159
128 0.0000679464 27.9965752622
129 0.0000670769 27.9966423392
130 0.0000628881 27.9967052273
131 0.0000624619 27.9967676893
132 0.0000598644 27.9968275536
133 0.0000571284 27.9968846821
134 0.0000557463 27.9969404284
135 0.0000549021 27.9969953305
136 0.0000542613 27.9970495918
137 0.0000530945 27.9971026863
138 0.0000509775 27.9971536638
139 0.0000509700 27.9972046338
140 0.0000506899 27.9972553237
141 0.0000506743 27.9973059980
142 0.0000496141 27.9973556120
143 0.0000495918 27.9974052039
144 0.0000483524 27.9974535563
145 0.0000480328 27.9975015890
146 0.0000442035 27.9975457925
147 0.0000440040 27.9975897966
148 0.0000437204 27.9976335169
149 0.0000436519 27.9976771688
150 0.0000428780 27.9977200468
151 0.0000424148 27.9977624616
152 0.0000419726 27.9978044342
153 0.0000407993 27.9978452335
154 0.0000401504 27.9978853838
155 0.0000400963 27.9979254802
156 0.0000390768 27.9979645570
157 0.0000381736 27.9980027306
158 0.0000364915 27.9980392221
159 0.0000362165 27.9980754386
160 0.0000356245 27.9981110631
161 0.0000342618 27.9981453249
162 0.0000341787 27.9981795036
163 0.0000341481 27.9982136517
164 0.0000338376 27.9982474893
165 0.0000324719 27.9982799611
166 0.0000317381 27.9983116993
167 0.0000308898 27.9983425891
168 0.0000304285 27.9983730176
169 0.0000300758 27.9984030934
170 0.0000298965 27.9984329899
171 0.0000295954 27.9984625853
172 0.0000290751 27.9984916604
173 0.0000275776 27.9985192380
174 0.0000275183 27.9985467563
175 0.0000274906 27.9985742469
176 0.0000274313 27.9986016782
177 0.0000270152 27.9986286934
178 0.0000267891 27.9986554825
179 0.0000264993 27.9986819819
180 0.0000253849 27.9987073668
181 0.0000252132 27.9987325801
182 0.0000251577 27.9987577378
183 0.0000251497 27.9987828874
184 0.0000247007 27.9988075881
185 0.0000240081 27.9988315962
186 0.0000237408 27.9988553370
187 0.0000231287 27.9988784658
188 0.0000225440 27.9989010098
189 0.0000225432 27.9989235530
190 0.0000219894 27.9989455423
191 0.0000213509 27.9989668932
192 0.0000209841 27.9989878773
193 0.0000204794 27.9990083567
194 0.0000203856 27.9990287423
195 0.0000200685 27.9990488108
196 0.0000200317 27.9990688426
197 0.0000199174 27.9990887599
198 0.0000186340 27.9991073940
199 0.0000185598 27.9991259537
200 0.0000179644 27.9991439181
201 0.0000177164 27.9991616345
202 0.0000176838 27.9991793184
203 0.0000175064 27.9991968247
204 0.0000173490 27.9992141738
205 0.0000172596 27.9992314334
206 0.0000170547 27.9992484881
207 0.0000169173 27.9992654054
208 0.0000165154 27.9992819207
209 0.0000162965 27.9992982172
210 0.0000160735 27.9993142907
211 0.0000158200 27.9993301107
212 0.0000153165 27.9993454272
213 0.0000152507 27.9993606780
214 0.0000150595 27.9993757375
215 0.0000150454 27.9993907829
216 0.0000146925 27.9994054753
217 0.0000144157 27.9994198910
218 0.0000142766 27.9994341676
219 0.0000142465 27.9994484141
220 0.0000139773 27.9994623914
221 0.0000139582 27.9994763496
222 0.0000138323 27.9994901820
223 0.0000137253 27.9995039072
224 0.0000133218 27.9995172291
225 0.0000132222 27.9995304513
226 0.0000129805 27.9995434318
227 0.0000127677 27.9995561994
228 0.0000125958 27.9995687952
229 0.0000125888 27.9995813841
230 0.0000123480 27.9995937321
231 0.0000122318 27.9996059639
232 0.0000121517 27.9996181156
233 0.0000120642 27.9996301798
234 0.0000120611 27.9996422409
235 0.0000120237 27.9996542645
236 0.0000117791 27.9996660436
237 0.0000116369 27.9996776805
238 0.0000116274 27.9996893079
239 0.0000115159 27.9997008239
240 0.0000114420 27.9997122658
241 0.0000112719 27.9997235378
242 0.0000112205 27.9997347583
243 0.0000109727 27.9997457309
244 0.0000109204 27.9997566513
245 0.0000104065 27.9997670578
246 0.0000103773 27.9997774351
247 0.0000100730 27.9997875081
248 0.0000096677 27.9997971758
249 0.0000095444 27.9998067202
250 0.0000095406 27.9998162608
251 0.0000095139 27.9998257748
252 0.0000094378 27.9998352125
253 0.0000093563 27.9998445689
254 0.0000093191 27.9998538879
255 0.0000090258 27.9998629137
256 0.0000085820 27.9998714957
257 0.0000083794 27.9998798751
258 0.0000083252 27.9998882003
259 0.0000083085 27.9998965088
260 0.0000082562 27.9999047649
261 0.0000082055 27.9999129704
262 0.0000080615 27.9999210319
263 0.0000078379 27.9999288698
264 0.0000078316 27.9999367014
265 0.0000073788 27.9999440802
266 0.0000073464 27.9999514266
267 0.0000073389 27.9999587655
268 0.0000068842 27.9999656497
269 0.0000065181 27.9999721678
270 0.0000062882 27.9999784560
271 0.0000056632 27.9999841192
272 0.0000056460 27.9999897652
273 0.0000032188 27.9999929840
274 0.0000025443 27.9999955283
275 0.0000023146 27.9999978428
276 0.0000021572 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 5.908310 GB ] [ VIRT MEM : 10.996422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.680572 s ] [ CPU TIME: 14150.390432 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 5.908310 GB ] [ VIRT MEM : 10.996422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.681466 s ] [ CPU TIME: 14150.454255 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:06:58

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Date: 19/02/2021 03:25:49
===============
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://172.28.1.8:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.020717 s ] [ CPU TIME: 0.058305 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050658 s ] [ CPU TIME: 0.059113 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059885 s ] [ CPU TIME: 0.059883 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078241 s ] [ CPU TIME: 0.060944 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078649 s ] [ CPU TIME: 0.061277 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.136585 s ] [ CPU TIME: 1.501827 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.143801 s ] [ CPU TIME: 1.807996 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.150768 s ] [ CPU TIME: 2.141953 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.154677 s ] [ CPU TIME: 2.368842 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.159441 s ] [ CPU TIME: 2.679808 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.168632 s ] [ CPU TIME: 3.303735 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.170899 s ] [ CPU TIME: 3.458051 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.173252 s ] [ CPU TIME: 3.618111 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.175688 s ] [ CPU TIME: 3.782786 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 : 0.019997 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.187457 s ] [ CPU TIME: 4.592174 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.021481 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210474 s ] [ CPU TIME: 6.167710 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.023235 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.213007 s ] [ CPU TIME: 6.342033 s ] <<<<< ..
* mo_num 276
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.361420 s ] [ CPU TIME: 16.554341 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.362093 s ] [ CPU TIME: 16.601380 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.362713 s ] [ CPU TIME: 16.644271 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.391446 s ] [ CPU TIME: 18.622387 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.052147 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.414224 s ] [ CPU TIME: 20.131688 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.052391 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.414945 s ] [ CPU TIME: 20.182349 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 7839.16673469543 MB
Number of AO integrals : 649659961
cpu time : 7977.83944800000 s
wall time : 127.342496871948 s ( x 62.6486808722015 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 6.785419 GB ] [ VIRT MEM : 13.391880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.310750 s ] [ CPU TIME: 8181.231031 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 6.791813 GB ] [ VIRT MEM : 13.412781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.330412 s ] [ CPU TIME: 8182.640780 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.791813 GB ] [ VIRT MEM : 13.412781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.330832 s ] [ CPU TIME: 8182.671414 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 6.798595 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.008289 s ] [ CPU TIME: 8215.856985 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.798595 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.008580 s ] [ CPU TIME: 8215.877971 s ] <<<<< ..
* Nuclear repulsion energy 98.83857163661575
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 6.802402 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.754782 s ] [ CPU TIME: 8408.080180 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 6.803436 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.764971 s ] [ CPU TIME: 8408.457065 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.422493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.772347 s ] [ CPU TIME: 8408.735728 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.422493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.772886 s ] [ CPU TIME: 8408.756203 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.422493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.773479 s ] [ CPU TIME: 8408.778566 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.445938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.773750 s ] [ CPU TIME: 8408.788794 s ] <<<<< ..
Energy of the guess = -138.866033271823
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -152.6338702645 -13.7678369927 0.5073337574 0.0000000000 1
2 -153.5182735708 -0.8844033063 0.1676351294 0.0000000000 2
3 -153.6925054672 -0.1742318964 0.0212044420 0.0000000000 3
4 -153.6967681208 -0.0042626536 0.0041991025 0.0000000000 4
5 -153.6969132985 -0.0001451777 0.0007856216 0.0000000000 5
6 -153.6969166457 -0.0000033472 0.0002052626 0.0000000000 6
7 -153.6969168561 -0.0000002105 0.0001450654 0.0000000000 7
8 -153.6969169080 -0.0000000518 0.0001136963 0.0000000000 8
9 -153.6969169096 -0.0000000016 0.0001122246 0.0000000000 9
10 -153.6969169128 -0.0000000032 0.0001047885 0.0000000000 10
11 -153.6969169778 -0.0000000650 0.0000388251 0.0000000000 0
12 -153.6969169864 -0.0000000085 0.0000223048 0.0000000000 1
13 -153.6969169881 -0.0000000018 0.0000094731 0.0000000000 0
14 -153.6969169886 -0.0000000004 0.0000054988 0.0000000000 1
15 -153.6969169887 -0.0000000001 0.0000025280 0.0000000000 0
16 -153.6969169887 -0.0000000000 0.0000013761 0.0000000000 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 6.828217 GB ] [ VIRT MEM : 13.448002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.807685 s ] [ CPU TIME: 11898.601208 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2460109320
2 -11.2455333228
3 -11.2443899430
4 -11.2439083127
5 -1.1590198993
6 -0.9129405579
7 -0.8289431343
8 -0.7039360821
9 -0.6981604857
10 -0.5556935537
11 -0.5394438678
12 -0.4756103243
13 -0.4603117856
14 -0.2756273917
15 0.0310394387
16 0.0356345206
17 0.0370091339
18 0.0482620305
19 0.0615647772
20 0.0975066395
21 0.1011952371
22 0.1085496192
23 0.1132010892
24 0.1179449084
25 0.1183195302
26 0.1298475591
27 0.1312849658
28 0.1374001348
29 0.1390505819
30 0.1417884720
31 0.1421717857
32 0.1642899971
33 0.2098584021
34 0.2197976445
35 0.2447383651
36 0.2536110898
37 0.2658878520
38 0.2741690338
39 0.2790669119
40 0.2827884421
41 0.3000609983
42 0.3079732162
43 0.3310684869
44 0.3315719510
45 0.3406205985
46 0.3425203673
47 0.3431692928
48 0.3562771105
49 0.3699915760
50 0.3952067673
51 0.3981612298
52 0.4047569310
53 0.4082351011
54 0.4209828656
55 0.4212876431
56 0.4432887733
57 0.4528231879
58 0.4745170045
59 0.4884107851
60 0.4896250003
61 0.4904208494
62 0.4970702852
63 0.5047387629
64 0.5134734743
65 0.5165800553
66 0.5406595398
67 0.5421223596
68 0.5534153051
69 0.5694914071
70 0.5732116694
71 0.5835852477
72 0.6055475250
73 0.6060131511
74 0.6504990651
75 0.6534071534
76 0.7011380377
77 0.7243284794
78 0.7291671881
79 0.7369818077
80 0.7450654867
81 0.7555071042
82 0.7620449523
83 0.7806121372
84 0.8099064860
85 0.8476308837
86 0.8683921219
87 0.8972626158
88 0.9205823448
89 0.9265448389
90 0.9309681211
91 0.9331782320
92 0.9418986176
93 0.9424717993
94 0.9458515025
95 0.9512934278
96 0.9881820442
97 1.0011434467
98 1.0251071103
99 1.0366570861
100 1.0389121730
101 1.0453307516
102 1.0593573021
103 1.0601943725
104 1.0607848973
105 1.1124267855
106 1.1144281316
107 1.1180682020
108 1.1184187766
109 1.1381679761
110 1.1468668432
111 1.1747418281
112 1.1790935456
113 1.1931089217
114 1.1942259409
115 1.2359553629
116 1.2447571903
117 1.2593213973
118 1.2596322792
119 1.2621279970
120 1.2769118357
121 1.2890490706
122 1.3421481880
123 1.3629320248
124 1.3845305692
125 1.4153075849
126 1.4185455568
127 1.4268516444
128 1.4473291026
129 1.4699297575
130 1.4897973475
131 1.5317677987
132 1.5447059961
133 1.5590195256
134 1.5807462045
135 1.6289916219
136 1.6379553047
137 1.6827293084
138 1.7038335398
139 1.7140416592
140 1.7359023502
141 1.7457061458
142 1.7960631189
143 1.8097705380
144 1.8180478982
145 1.8188567701
146 1.8511140735
147 1.8519902399
148 1.8843203384
149 1.9186546640
150 1.9216836106
151 1.9549694209
152 1.9799621275
153 1.9805139910
154 1.9927706444
155 1.9978847883
156 2.0598767458
157 2.0677756850
158 2.0786578608
159 2.0963804121
160 2.1076556187
161 2.1624529692
162 2.1928299053
163 2.2320507553
164 2.2491921616
165 2.2782759321
166 2.3410888515
167 2.3631013869
168 2.3791110955
169 2.3952648558
170 2.4189625918
171 2.4600755694
172 2.6384568111
173 2.7496249602
174 2.7720700068
175 2.8184951073
176 2.9760928668
177 2.9910136717
178 3.0060457587
179 3.0993361145
180 3.1275243744
181 3.1522823211
182 3.2007349932
183 3.2104732846
184 3.2123500605
185 3.2276108651
186 3.2711709868
187 3.3077633137
188 3.3232025720
189 3.3360309421
190 3.3586977642
191 3.4507289875
192 3.4764927670
193 3.5157198171
194 3.5203965510
195 3.5303947132
196 3.5397929632
197 3.5535479990
198 3.5792081174
199 3.5863553023
200 3.6150592590
201 3.6406707075
202 3.6524217865
203 3.7006354241
204 3.7426731221
205 3.7820371885
206 3.7903732217
207 3.7969271084
208 3.7980029218
209 3.8534560570
210 3.8898779176
211 3.8948314342
212 3.9176230778
213 3.9240701055
214 3.9518327168
215 3.9950609397
216 4.0524747993
217 4.0679638727
218 4.0756713719
219 4.0827420719
220 4.0933583861
221 4.1231116728
222 4.1822109189
223 4.1906681516
224 4.1997146385
225 4.2072941366
226 4.2079922410
227 4.2929512462
228 4.3157371246
229 4.3402333663
230 4.3695731828
231 4.3792035313
232 4.4659196253
233 4.5044388278
234 4.5678851559
235 4.5820862214
236 4.6273252563
237 4.6281362504
238 4.6376967129
239 4.6417017265
240 4.6829690940
241 4.8121610958
242 4.8420437720
243 4.9099703368
244 4.9112727276
245 5.0220797174
246 5.0292522025
247 5.0571537846
248 5.0749486296
249 5.0829800757
250 5.1353131902
251 5.1445718831
252 5.2033484079
253 5.2596322987
254 5.3927679543
255 5.4932528858
256 5.4994674255
257 5.5325781128
258 5.6923153118
259 5.7065785650
260 5.7455578568
261 5.7659823024
262 5.8383926447
263 6.0453529817
264 6.1020299082
265 6.1169000682
266 6.1943949038
267 6.4011176428
268 6.4018046272
269 6.7713322670
270 6.9557394222
271 6.9843777969
272 7.7069756186
273 14.8032558117
274 17.0745460871
275 17.5399868772
276 17.5742529832
======== ================
.. >>>>> [ RES MEM : 6.828831 GB ] [ VIRT MEM : 13.448002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.826903 s ] [ CPU TIME: 11899.961666 s ] <<<<< ..
* SCF energy -153.6969169886976
.. >>>>> [ RES MEM : 6.828831 GB ] [ VIRT MEM : 13.448002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.431466 s ] [ CPU TIME: 11928.366701 s ] <<<<< ..
Wall time: 0:03:13

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Date: 16/02/2021 08:44:28
===============
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://172.28.0.188:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041491 s ] [ CPU TIME: 0.029516 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064812 s ] [ CPU TIME: 0.030070 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082107 s ] [ CPU TIME: 0.454340 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097920 s ] [ CPU TIME: 1.322334 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098494 s ] [ CPU TIME: 1.354402 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101059 s ] [ CPU TIME: 1.496016 s ] <<<<< ..
* mo_num 276
Read mo_coef
* N_int 5
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024323 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.317051 s ] [ CPU TIME: 8.276153 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024323 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.317664 s ] [ CPU TIME: 8.319747 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.031914 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.328644 s ] [ CPU TIME: 9.063467 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.031914 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.330437 s ] [ CPU TIME: 9.189162 s ] <<<<< ..
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.037411 GB ] [ VIRT MEM : 4.951641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.380182 s ] [ CPU TIME: 12.684854 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.046913 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.413348 s ] [ CPU TIME: 14.946025 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.046970 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.442160 s ] [ CPU TIME: 16.938192 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.046986 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.449901 s ] [ CPU TIME: 17.311268 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.047104 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.457512 s ] [ CPU TIME: 17.678290 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.047352 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.469015 s ] [ CPU TIME: 18.457871 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.047352 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.469684 s ] [ CPU TIME: 18.504708 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.048824 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.708811 s ] [ CPU TIME: 32.576436 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.049038 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.711899 s ] [ CPU TIME: 32.780059 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.049057 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.714806 s ] [ CPU TIME: 32.970537 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.049061 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.717362 s ] [ CPU TIME: 33.138280 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
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7839.16673469543 MB
Number of AO integrals : 649659961
cpu time : 7977.23774600000 s
wall time : 128.007268905640 s ( x 62.3186309199395 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.649635 GB ] [ VIRT MEM : 13.273758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.479792 s ] [ CPU TIME: 7995.826140 s ] <<<<< ..
Buffers : 527.9827 MB / core
26.25000 % in 158.370445013046 s 13915.8908691406 MB
42.50000 % in 234.008701086044 s 13933.1428947449 MB
55.62500 % in 336.009046077728 s 13933.0872192383 MB
84.37500 % in 424.373447179794 s 13932.3256721497 MB
Molecular integrals provided:
Size of MO map 13932.0269241333 MB
Number of MO integrals: 730284255
cpu time : 31089.9172760000 s
wall time : 470.107495069504 s ( x 66.1336345454425 )
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 26.950268 GB ] [ VIRT MEM : 33.636166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.476575 s ] [ CPU TIME: 39181.086576 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 26.950268 GB ] [ VIRT MEM : 33.636166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.511275 s ] [ CPU TIME: 39181.087510 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 26.951420 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.555813 s ] [ CPU TIME: 39183.927924 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 26.951420 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.556764 s ] [ CPU TIME: 39183.991021 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.588369 s ] [ CPU TIME: 39186.093609 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.601615 s ] [ CPU TIME: 39186.991741 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.699406 s ] [ CPU TIME: 39193.781429 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.700983 s ] [ CPU TIME: 39193.891180 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.701963 s ] [ CPU TIME: 39193.959493 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.702249 s ] [ CPU TIME: 39193.979393 s ] <<<<< ..
* Nuclear repulsion energy 98.83857163661575
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.702534 s ] [ CPU TIME: 39193.999560 s ] <<<<< ..
* Energy of state 1 -153.6941567232938
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.703764 s ] [ CPU TIME: 39194.084084 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 272
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
* Number of inactive MOs 0
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 26.959106 GB ] [ VIRT MEM : 33.709843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.750775 s ] [ CPU TIME: 39197.328453 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 26.959610 GB ] [ VIRT MEM : 33.717300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.752663 s ] [ CPU TIME: 39197.460287 s ] <<<<< ..
* Number of occupation patterns 2621
.. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.768849 s ] [ CPU TIME: 39198.581193 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.770408 s ] [ CPU TIME: 39198.689938 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.771613 s ] [ CPU TIME: 39198.763924 s ] <<<<< ..
* Number of unique beta determinants 2621
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.967976 GB ] [ VIRT MEM : 33.739689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.777371 s ] [ CPU TIME: 39199.133482 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of unique alpha determinants 2621
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.968479 GB ] [ VIRT MEM : 33.747158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.788160 s ] [ CPU TIME: 39199.878961 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.968479 GB ] [ VIRT MEM : 33.747158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.788443 s ] [ CPU TIME: 39199.900039 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 5241
* Number of threads for diagonalization 72
* Memory(Gb) 0.1903770118951797E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6941573141 0.000000 0.271E-02 -153.6162935421 0.999996 0.131E+02
2 -153.6970974917 0.000000 0.115E-03 -153.5724479633 0.002069 0.273E+00
3 -153.6972968761 0.000000 0.303E-04 -153.5960876110 0.000103 0.998E-02
4 -153.6973460489 0.000000 0.105E-04 -153.5989485017 0.000020 0.776E-03
5 -153.6973671885 0.000000 0.330E-05 -153.5994996379 0.000027 0.126E-02
6 -153.6973743686 0.000000 0.141E-05 -153.5997902082 0.000012 0.459E-03
7 -153.6973775099 0.000000 0.573E-06 -153.5999321252 0.000002 0.655E-04
8 -153.6973789618 0.000000 0.337E-06 -153.5999933541 0.000001 0.187E-04
9 -153.6973797134 0.000000 0.195E-06 -153.6000243364 0.000001 0.147E-04
10 -153.6973801442 0.000000 0.115E-06 -153.6000390132 0.000000 0.638E-05
11 -153.6973804038 0.000000 0.700E-07 -153.6000468305 0.000000 0.398E-05
12 -153.6973805553 0.000000 0.351E-07 -153.6000510338 0.000000 0.284E-05
13 -153.6973806231 0.000000 0.146E-07 -153.6000536953 0.000000 0.907E-06
14 -153.6973806472 0.000000 0.572E-08 -153.6000550423 0.000000 0.283E-06
1 -153.6973806472 0.000000 0.572E-08 -153.6000550423 0.000000 0.283E-06
2 -153.6973806547 0.000000 0.246E-08 -153.6000554760 0.000000 0.153E-06
3 -153.6973806600 0.000000 0.135E-08 -153.6000557315 0.000000 0.225E-06
4 -153.6973806626 0.000000 0.589E-09 -153.6000558737 0.000000 0.306E-06
5 -153.6973806637 0.000000 0.254E-09 -153.6000559531 0.000000 0.243E-06
6 -153.6973806642 0.000000 0.115E-09 -153.6000559995 0.000000 0.976E-07
7 -153.6973806644 0.000000 0.439E-10 -153.6000560241 0.000000 0.115E-07
8 -153.6973806645 0.000000 0.173E-10 -153.6000560374 0.000000 0.148E-07
9 -153.6973806645 0.000000 0.644E-11 -153.6000560455 0.000000 0.257E-07
10 -153.6973806645 0.000000 0.339E-11 -153.6000560488 0.000000 0.101E-07
11 -153.6973806645 0.000000 0.162E-11 -153.6000560504 0.000000 0.222E-08
12 -153.6973806645 0.000000 0.823E-12 -153.6000560512 0.000000 0.997E-09
13 -153.6973806645 0.000000 0.981E-12 -153.6000560515 0.000000 0.177E-08
14 -153.6973806645 0.000000 0.695E-12 -153.6000560516 0.000000 0.364E-09
1 -153.6973806645 0.000000 0.695E-12 -153.6000560516 0.000000 0.364E-09
2 -153.6973806645 0.000000 0.959E-13 -153.6000560516 0.000000 0.278E-09
3 -153.6973806645 0.000000 0.101E-12 -153.6000560517 0.000000 0.206E-09
4 -153.6973806645 0.000000 0.540E-13 -153.6000560517 0.000000 0.153E-09
5 -153.6973806645 0.000000 0.105E-13 -153.6000560517 0.000000 0.278E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 26.972095 GB ] [ VIRT MEM : 33.896557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 649.598288 s ] [ CPU TIME: 41483.817315 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.972095 GB ] [ VIRT MEM : 33.896557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 649.598616 s ] [ CPU TIME: 41483.842188 s ] <<<<< ..
* Energy of state 1 -153.6973806645139
* S^2 of state 1 0.6804789449840233E-13
* Energy of state 2 -153.6000560516768
* S^2 of state 2 0.2354068065260307E-09
N_det = 5241
******************************
Energies of the states:
1 -153.697380664514
2 -153.600056051677
******************************
Excitation energies
2 9.732461283709881E-002
* Saved determinants 5241
Wall time: 0:10:55

5
CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.fc.out Normal file
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@ -0,0 +1,5 @@
Core : (1, 2, 3, 4)
Inactive
Active : (5, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276)
Virtual
Deleted

3161
CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.fci.out Normal file
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File diff suppressed because it is too large Load Diff

462
CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.natorb.out Normal file
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@ -0,0 +1,462 @@
Date: 16/02/2021 08:33:53
===============
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://172.28.0.188:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051745 s ] [ CPU TIME: 0.032032 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064682 s ] [ CPU TIME: 0.032469 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075694 s ] [ CPU TIME: 0.033432 s ] <<<<< ..
* mo_num 276
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087729 s ] [ CPU TIME: 0.034452 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019455 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.257287 s ] [ CPU TIME: 8.480551 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019455 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.277851 s ] [ CPU TIME: 9.915544 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 14614218
* Dimension of the psi arrays 14614218
* N_int 5
Read psi_det
* Number of unique beta determinants 1342550
* Number of unique alpha determinants 1342550
Read psi_coef 14614218 2
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 7.382050 GB ] [ VIRT MEM : 12.363697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.683953 s ] [ CPU TIME: 22422.461356 s ] <<<<< ..
* Number of active MOs 272
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
Core, Inactive and Active MOs:
1 2 3 4 5 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 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128 129 130 131 132
133 134 135 136 137 138
139 140 141 142 143 144
145 146 147 148 149 150
151 152 153 154 155 156
157 158 159 160 161 162
163 164 165 166 167 168
169 170 171 172 173 174
175 176 177 178 179 180
181 182 183 184 185 186
187 188 189 190 191 192
193 194 195 196 197 198
199 200 201 202 203 204
205 206 207 208 209 210
211 212 213 214 215 216
217 218 219 220 221 222
223 224 225 226 227 228
229 230 231 232 233 234
235 236 237 238 239 240
241 242 243 244 245 246
247 248 249 250 251 252
253 254 255 256 257 258
259 260 261 262 263 264
265 266 267 268 269 270
271 272 273 274 275 276
.. >>>>> [ RES MEM : 7.382225 GB ] [ VIRT MEM : 12.363697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.706480 s ] [ CPU TIME: 22424.058842 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9839985479 9.9839985479
6 1.9802779898 11.9642765377
7 1.9786974728 13.9429740105
8 1.9762237169 15.9191977275
9 1.9746843427 17.8938820702
10 1.9705105347 19.8643926049
11 1.9636997342 21.8280923392
12 1.9632131141 23.7913054533
13 1.9544484026 25.7457538559
14 1.4648112576 27.2105651135
15 0.5119945476 27.7225596611
16 0.0289352970 27.7514949582
17 0.0236390333 27.7751339914
18 0.0187086976 27.7938426890
19 0.0155472037 27.8093898927
20 0.0138765590 27.8232664517
21 0.0138075736 27.8370740253
22 0.0118474245 27.8489214498
23 0.0112950805 27.8602165303
24 0.0094078067 27.8696243370
25 0.0086606381 27.8782849751
26 0.0076581309 27.8859431060
27 0.0075712574 27.8935143634
28 0.0068114337 27.9003257972
29 0.0067271588 27.9070529559
30 0.0065825484 27.9136355043
31 0.0064337563 27.9200692606
32 0.0055271896 27.9255964502
33 0.0046387357 27.9302351859
34 0.0042025184 27.9344377043
35 0.0040656549 27.9385033591
36 0.0036460484 27.9421494075
37 0.0032197734 27.9453691809
38 0.0028889174 27.9482580983
39 0.0027151711 27.9509732694
40 0.0026098841 27.9535831535
41 0.0025165699 27.9560997234
42 0.0022028786 27.9583026020
43 0.0021315503 27.9604341524
44 0.0019329302 27.9623670826
45 0.0018555581 27.9642226407
46 0.0016305880 27.9658532287
47 0.0016231330 27.9674763617
48 0.0015145476 27.9689909094
49 0.0013590061 27.9703499154
50 0.0012716866 27.9716216020
51 0.0012234009 27.9728450029
52 0.0010855721 27.9739305750
53 0.0010528940 27.9749834690
54 0.0009736926 27.9759571616
55 0.0009305640 27.9768877256
56 0.0009094502 27.9777971758
57 0.0008190670 27.9786162428
58 0.0007421191 27.9793583618
59 0.0006689226 27.9800272844
60 0.0006557691 27.9806830535
61 0.0006524845 27.9813355379
62 0.0006227783 27.9819583162
63 0.0005810970 27.9825394132
64 0.0005714538 27.9831108670
65 0.0005678972 27.9836787642
66 0.0005649256 27.9842436898
67 0.0005347047 27.9847783945
68 0.0005033445 27.9852817390
69 0.0004522709 27.9857340099
70 0.0004337055 27.9861677154
71 0.0004266751 27.9865943904
72 0.0003713677 27.9869657582
73 0.0003677795 27.9873335376
74 0.0003658965 27.9876994341
75 0.0003567623 27.9880561964
76 0.0003472349 27.9884034313
77 0.0003462329 27.9887496642
78 0.0003356669 27.9890853311
79 0.0003168000 27.9894021311
80 0.0003032781 27.9897054092
81 0.0002983907 27.9900037999
82 0.0002961870 27.9902999869
83 0.0002878962 27.9905878831
84 0.0002522898 27.9908401729
85 0.0002517288 27.9910919017
86 0.0002387670 27.9913306687
87 0.0002334612 27.9915641299
88 0.0002291339 27.9917932638
89 0.0002277249 27.9920209887
90 0.0002237056 27.9922446943
91 0.0002138304 27.9924585246
92 0.0002042804 27.9926628050
93 0.0002042527 27.9928670577
94 0.0002013889 27.9930684466
95 0.0001975249 27.9932659716
96 0.0001960332 27.9934620048
97 0.0001909717 27.9936529765
98 0.0001825859 27.9938355624
99 0.0001746291 27.9940101915
100 0.0001706111 27.9941808026
101 0.0001703972 27.9943511999
102 0.0001579641 27.9945091640
103 0.0001502896 27.9946594537
104 0.0001477994 27.9948072530
105 0.0001464981 27.9949537511
106 0.0001256480 27.9950793991
107 0.0001080645 27.9951874636
108 0.0001060353 27.9952934989
109 0.0001049691 27.9953984681
110 0.0001039961 27.9955024642
111 0.0001007484 27.9956032126
112 0.0000971527 27.9957003653
113 0.0000923020 27.9957926673
114 0.0000885361 27.9958812034
115 0.0000854202 27.9959666236
116 0.0000837919 27.9960504155
117 0.0000815989 27.9961320144
118 0.0000794579 27.9962114723
119 0.0000784537 27.9962899260
120 0.0000783069 27.9963682330
121 0.0000741036 27.9964423366
122 0.0000737641 27.9965161007
123 0.0000699101 27.9965860108
124 0.0000684537 27.9966544645
125 0.0000671888 27.9967216533
126 0.0000666882 27.9967883415
127 0.0000656583 27.9968539998
128 0.0000637022 27.9969177021
129 0.0000609321 27.9969786342
130 0.0000589194 27.9970375536
131 0.0000585294 27.9970960830
132 0.0000575402 27.9971536232
133 0.0000544426 27.9972080658
134 0.0000533484 27.9972614142
135 0.0000533068 27.9973147209
136 0.0000528998 27.9973676207
137 0.0000522819 27.9974199027
138 0.0000520855 27.9974719881
139 0.0000515460 27.9975235342
140 0.0000512255 27.9975747597
141 0.0000502660 27.9976250257
142 0.0000496589 27.9976746846
143 0.0000476500 27.9977223346
144 0.0000472796 27.9977696142
145 0.0000446170 27.9978142312
146 0.0000443112 27.9978585424
147 0.0000435831 27.9979021255
148 0.0000426050 27.9979447305
149 0.0000414787 27.9979862092
150 0.0000408886 27.9980270978
151 0.0000405627 27.9980676606
152 0.0000405442 27.9981082048
153 0.0000404346 27.9981486394
154 0.0000387193 27.9981873588
155 0.0000374409 27.9982247997
156 0.0000374256 27.9982622253
157 0.0000371664 27.9982993916
158 0.0000362408 27.9983356325
159 0.0000358803 27.9983715128
160 0.0000339249 27.9984054377
161 0.0000339240 27.9984393616
162 0.0000337180 27.9984730796
163 0.0000307078 27.9985037875
164 0.0000306137 27.9985344011
165 0.0000300401 27.9985644413
166 0.0000295480 27.9985939892
167 0.0000285430 27.9986225322
168 0.0000280543 27.9986505866
169 0.0000272096 27.9986777962
170 0.0000271532 27.9987049493
171 0.0000269797 27.9987319291
172 0.0000262424 27.9987581715
173 0.0000254410 27.9987836125
174 0.0000254193 27.9988090318
175 0.0000250308 27.9988340626
176 0.0000247773 27.9988588399
177 0.0000241080 27.9988829479
178 0.0000236926 27.9989066405
179 0.0000233371 27.9989299776
180 0.0000226190 27.9989525966
181 0.0000222944 27.9989748910
182 0.0000220761 27.9989969671
183 0.0000220178 27.9990189849
184 0.0000214834 27.9990404683
185 0.0000214078 27.9990618761
186 0.0000203013 27.9990821774
187 0.0000195232 27.9991017006
188 0.0000193260 27.9991210266
189 0.0000191261 27.9991401527
190 0.0000182204 27.9991583730
191 0.0000181344 27.9991765075
192 0.0000180205 27.9991945279
193 0.0000179843 27.9992125122
194 0.0000176082 27.9992301204
195 0.0000175034 27.9992476238
196 0.0000174209 27.9992650446
197 0.0000171023 27.9992821469
198 0.0000169789 27.9992991259
199 0.0000166815 27.9993158073
200 0.0000151145 27.9993309218
201 0.0000151005 27.9993460223
202 0.0000147401 27.9993607625
203 0.0000147329 27.9993754954
204 0.0000146879 27.9993901833
205 0.0000143064 27.9994044897
206 0.0000141068 27.9994185965
207 0.0000140088 27.9994326054
208 0.0000133256 27.9994459310
209 0.0000130391 27.9994589701
210 0.0000128765 27.9994718466
211 0.0000125740 27.9994844206
212 0.0000125208 27.9994969414
213 0.0000124839 27.9995094253
214 0.0000124214 27.9995218467
215 0.0000123156 27.9995341623
216 0.0000122199 27.9995463821
217 0.0000120957 27.9995584778
218 0.0000119966 27.9995704745
219 0.0000119493 27.9995824238
220 0.0000117122 27.9995941360
221 0.0000114529 27.9996055889
222 0.0000114526 27.9996170415
223 0.0000114107 27.9996284522
224 0.0000114008 27.9996398529
225 0.0000109999 27.9996508529
226 0.0000108975 27.9996617504
227 0.0000106208 27.9996723712
228 0.0000105995 27.9996829707
229 0.0000102010 27.9996931717
230 0.0000099631 27.9997031348
231 0.0000098193 27.9997129542
232 0.0000097125 27.9997226666
233 0.0000094025 27.9997320691
234 0.0000093734 27.9997414425
235 0.0000092630 27.9997507055
236 0.0000090935 27.9997597990
237 0.0000089853 27.9997687843
238 0.0000087370 27.9997775213
239 0.0000086557 27.9997861770
240 0.0000086553 27.9997948323
241 0.0000085763 27.9998034085
242 0.0000083359 27.9998117444
243 0.0000082808 27.9998200252
244 0.0000080784 27.9998281036
245 0.0000078944 27.9998359980
246 0.0000075514 27.9998435494
247 0.0000074733 27.9998510227
248 0.0000074609 27.9998584835
249 0.0000072792 27.9998657627
250 0.0000071649 27.9998729276
251 0.0000070656 27.9998799932
252 0.0000069844 27.9998869776
253 0.0000066034 27.9998935810
254 0.0000065363 27.9999001173
255 0.0000062644 27.9999063817
256 0.0000062091 27.9999125908
257 0.0000061765 27.9999187673
258 0.0000060727 27.9999248401
259 0.0000057931 27.9999306332
260 0.0000056795 27.9999363127
261 0.0000056224 27.9999419350
262 0.0000052299 27.9999471650
263 0.0000051546 27.9999523196
264 0.0000051017 27.9999574213
265 0.0000048381 27.9999622594
266 0.0000046739 27.9999669332
267 0.0000046227 27.9999715559
268 0.0000044032 27.9999759591
269 0.0000043315 27.9999802906
270 0.0000037510 27.9999840415
271 0.0000035100 27.9999875515
272 0.0000034718 27.9999910233
273 0.0000029424 27.9999939657
274 0.0000022815 27.9999962472
275 0.0000019256 27.9999981728
276 0.0000018272 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 7.393379 GB ] [ VIRT MEM : 12.477707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.763352 s ] [ CPU TIME: 22428.057159 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 7.393379 GB ] [ VIRT MEM : 12.477707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.764473 s ] [ CPU TIME: 22428.136387 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:10:35

3125
CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.nofci.out Normal file
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File diff suppressed because it is too large Load Diff

528
CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.scf.out Normal file
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@ -0,0 +1,528 @@
Date: 09/02/2021 08:42:07
===============
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://172.28.0.188:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001310 s ] [ CPU TIME: 0.062667 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057426 s ] [ CPU TIME: 0.063611 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060975 s ] [ CPU TIME: 0.064322 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070597 s ] [ CPU TIME: 0.065360 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071070 s ] [ CPU TIME: 0.065685 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090553 s ] [ CPU TIME: 0.133934 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019547 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097633 s ] [ CPU TIME: 0.485181 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106105 s ] [ CPU TIME: 0.933559 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121053 s ] [ CPU TIME: 1.883471 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019943 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.125719 s ] [ CPU TIME: 2.179768 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019943 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141980 s ] [ CPU TIME: 3.251049 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019981 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.144508 s ] [ CPU TIME: 3.418276 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019985 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147071 s ] [ CPU TIME: 3.587801 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019985 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163401 s ] [ CPU TIME: 4.663263 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 : 0.019985 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.175476 s ] [ CPU TIME: 5.470155 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.021477 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.206360 s ] [ CPU TIME: 7.526984 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.022980 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.208975 s ] [ CPU TIME: 7.701795 s ] <<<<< ..
* mo_num 276
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.038021 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.341976 s ] [ CPU TIME: 16.463020 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.038021 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.342590 s ] [ CPU TIME: 16.503428 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.038021 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.343164 s ] [ CPU TIME: 16.540524 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.038021 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.378696 s ] [ CPU TIME: 18.845171 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.052563 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.400906 s ] [ CPU TIME: 20.300112 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.052563 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.401639 s ] [ CPU TIME: 20.348584 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 7839.16673469543 MB
Number of AO integrals : 649659961
cpu time : 7986.55173100000 s
wall time : 127.357456922531 s ( x 62.7097299521146 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 6.786297 GB ] [ VIRT MEM : 13.399563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.294162 s ] [ CPU TIME: 8188.766525 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 6.792641 GB ] [ VIRT MEM : 13.416553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.315334 s ] [ CPU TIME: 8190.286247 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.792641 GB ] [ VIRT MEM : 13.416553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.315715 s ] [ CPU TIME: 8190.314356 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 6.798954 GB ] [ VIRT MEM : 13.418446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.109813 s ] [ CPU TIME: 8221.750661 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.798954 GB ] [ VIRT MEM : 13.418446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.110082 s ] [ CPU TIME: 8221.771208 s ] <<<<< ..
* Nuclear repulsion energy 98.83857163661575
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 6.803246 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.653248 s ] [ CPU TIME: 8404.417469 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 6.804268 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.663864 s ] [ CPU TIME: 8405.179871 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 6.805489 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.671616 s ] [ CPU TIME: 8405.736475 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 6.805489 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.672253 s ] [ CPU TIME: 8405.782238 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 6.805489 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.672845 s ] [ CPU TIME: 8405.824838 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.805489 GB ] [ VIRT MEM : 13.445801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.673175 s ] [ CPU TIME: 8405.847859 s ] <<<<< ..
Energy of the guess = -138.866033271823
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -152.6338702645 -13.7678369927 0.5073337574 0.0000000000 1
2 -153.5182735708 -0.8844033063 0.1676351297 0.0000000000 2
3 -153.6925054672 -0.1742318964 0.0212044420 0.0000000000 3
4 -153.6967681208 -0.0042626536 0.0041991025 0.0000000000 4
5 -153.6969132985 -0.0001451777 0.0007856216 0.0000000000 5
6 -153.6969166457 -0.0000033472 0.0002052626 0.0000000000 6
7 -153.6969168561 -0.0000002105 0.0001450654 0.0000000000 7
8 -153.6969169079 -0.0000000518 0.0001136963 0.0000000000 8
9 -153.6969169096 -0.0000000016 0.0001122246 0.0000000000 9
10 -153.6969169128 -0.0000000032 0.0001047885 0.0000000000 10
11 -153.6969169778 -0.0000000650 0.0000388251 0.0000000000 0
12 -153.6969169864 -0.0000000085 0.0000223048 0.0000000000 1
13 -153.6969169881 -0.0000000018 0.0000094731 0.0000000000 0
14 -153.6969169886 -0.0000000004 0.0000054988 0.0000000000 1
15 -153.6969169887 -0.0000000001 0.0000025280 0.0000000000 0
16 -153.6969169887 -0.0000000000 0.0000013761 0.0000000000 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 6.828125 GB ] [ VIRT MEM : 13.449711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.967886 s ] [ CPU TIME: 11883.813369 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2460109320
2 -11.2455333228
3 -11.2443899430
4 -11.2439083127
5 -1.1590198993
6 -0.9129405579
7 -0.8289431343
8 -0.7039360821
9 -0.6981604857
10 -0.5556935537
11 -0.5394438678
12 -0.4756103243
13 -0.4603117856
14 -0.2756273917
15 0.0310394387
16 0.0356345206
17 0.0370091339
18 0.0482620304
19 0.0615647772
20 0.0975066395
21 0.1011952371
22 0.1085496192
23 0.1132010892
24 0.1179449084
25 0.1183195302
26 0.1298475591
27 0.1312849655
28 0.1374001348
29 0.1390505819
30 0.1417884720
31 0.1421717857
32 0.1642899970
33 0.2098584021
34 0.2197976446
35 0.2447383651
36 0.2536110898
37 0.2658878520
38 0.2741690332
39 0.2790669119
40 0.2827884421
41 0.3000609983
42 0.3079732161
43 0.3310684869
44 0.3315719510
45 0.3406205985
46 0.3425203673
47 0.3431692928
48 0.3562771105
49 0.3699915760
50 0.3952067673
51 0.3981612298
52 0.4047569310
53 0.4082351011
54 0.4209828656
55 0.4212876431
56 0.4432887733
57 0.4528231879
58 0.4745170045
59 0.4884107851
60 0.4896250003
61 0.4904208495
62 0.4970702852
63 0.5047387627
64 0.5134734743
65 0.5165800553
66 0.5406595399
67 0.5421223596
68 0.5534153051
69 0.5694914070
70 0.5732116685
71 0.5835852477
72 0.6055475250
73 0.6060131505
74 0.6504990648
75 0.6534071533
76 0.7011380377
77 0.7243284794
78 0.7291671880
79 0.7369818089
80 0.7450654866
81 0.7555071044
82 0.7620449523
83 0.7806121372
84 0.8099064861
85 0.8476308838
86 0.8683921219
87 0.8972626158
88 0.9205823448
89 0.9265448390
90 0.9309681209
91 0.9331782320
92 0.9418986176
93 0.9424717992
94 0.9458515026
95 0.9512934276
96 0.9881820442
97 1.0011434467
98 1.0251071103
99 1.0366570861
100 1.0389121730
101 1.0453307516
102 1.0593573021
103 1.0601943723
104 1.0607848955
105 1.1124267855
106 1.1144281316
107 1.1180682020
108 1.1184187766
109 1.1381679761
110 1.1468668432
111 1.1747418281
112 1.1790935460
113 1.1931089218
114 1.1942259409
115 1.2359553629
116 1.2447571903
117 1.2593213973
118 1.2596322792
119 1.2621279970
120 1.2769118354
121 1.2890490697
122 1.3421481879
123 1.3629320248
124 1.3845305705
125 1.4153075849
126 1.4185455568
127 1.4268516445
128 1.4473291026
129 1.4699297575
130 1.4897973475
131 1.5317677987
132 1.5447059961
133 1.5590195257
134 1.5807462045
135 1.6289916219
136 1.6379553047
137 1.6827293087
138 1.7038335398
139 1.7140416592
140 1.7359023502
141 1.7457061458
142 1.7960631189
143 1.8097705380
144 1.8180478982
145 1.8188567700
146 1.8511140735
147 1.8519902397
148 1.8843203384
149 1.9186546643
150 1.9216836106
151 1.9549694209
152 1.9799621275
153 1.9805139910
154 1.9927706425
155 1.9978847882
156 2.0598767458
157 2.0677756850
158 2.0786578608
159 2.0963804117
160 2.1076556179
161 2.1624529692
162 2.1928299053
163 2.2320507553
164 2.2491921616
165 2.2782759321
166 2.3410888515
167 2.3631013869
168 2.3791110960
169 2.3952648558
170 2.4189625920
171 2.4600755694
172 2.6384568112
173 2.7496249602
174 2.7720700068
175 2.8184951077
176 2.9760928669
177 2.9910136717
178 3.0060457589
179 3.0993361145
180 3.1275243744
181 3.1522823211
182 3.2007349932
183 3.2104732846
184 3.2123500605
185 3.2276108651
186 3.2711709868
187 3.3077633137
188 3.3232025720
189 3.3360309422
190 3.3586977642
191 3.4507289875
192 3.4764927669
193 3.5157198171
194 3.5203965510
195 3.5303947132
196 3.5397929634
197 3.5535479990
198 3.5792081174
199 3.5863553023
200 3.6150592590
201 3.6406707075
202 3.6524217865
203 3.7006354241
204 3.7426731222
205 3.7820371885
206 3.7903732217
207 3.7969271084
208 3.7980029218
209 3.8534560570
210 3.8898779176
211 3.8948314339
212 3.9176230778
213 3.9240701055
214 3.9518327168
215 3.9950609397
216 4.0524747994
217 4.0679638727
218 4.0756713719
219 4.0827420719
220 4.0933583860
221 4.1231116728
222 4.1822109189
223 4.1906681516
224 4.1997146383
225 4.2072941366
226 4.2079922410
227 4.2929512461
228 4.3157371246
229 4.3402333663
230 4.3695731828
231 4.3792035313
232 4.4659196252
233 4.5044388278
234 4.5678851558
235 4.5820862214
236 4.6273252563
237 4.6281362504
238 4.6376967129
239 4.6417017265
240 4.6829690940
241 4.8121610958
242 4.8420437720
243 4.9099703368
244 4.9112727276
245 5.0220797174
246 5.0292522025
247 5.0571537846
248 5.0749486296
249 5.0829800757
250 5.1353131902
251 5.1445718831
252 5.2033484079
253 5.2596322988
254 5.3927679543
255 5.4932528858
256 5.4994674255
257 5.5325781128
258 5.6923153119
259 5.7065785650
260 5.7455578568
261 5.7659823024
262 5.8383926447
263 6.0453529817
264 6.1020299082
265 6.1169000682
266 6.1943949038
267 6.4011176427
268 6.4018046272
269 6.7713322670
270 6.9557394221
271 6.9843777970
272 7.7069756185
273 14.8032558117
274 17.0745460871
275 17.5399868772
276 17.5742529832
======== ================
.. >>>>> [ RES MEM : 6.828846 GB ] [ VIRT MEM : 13.449711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.990263 s ] [ CPU TIME: 11885.398520 s ] <<<<< ..
* SCF energy -153.6969169886973
.. >>>>> [ RES MEM : 6.828861 GB ] [ VIRT MEM : 13.449711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.600860 s ] [ CPU TIME: 11914.590005 s ] <<<<< ..
Wall time: 0:03:13

392
CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.cis.out Normal file
View File

@ -0,0 +1,392 @@
Date: 15/02/2021 08:43:02
===============
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://172.28.1.32:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028700 s ] [ CPU TIME: 0.030100 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033462 s ] [ CPU TIME: 0.030671 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077806 s ] [ CPU TIME: 1.961014 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083419 s ] [ CPU TIME: 2.269975 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084036 s ] [ CPU TIME: 2.304241 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087438 s ] [ CPU TIME: 2.491679 s ] <<<<< ..
* mo_num 276
Read mo_coef
* N_int 5
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024326 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.261767 s ] [ CPU TIME: 8.277896 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024326 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.262370 s ] [ CPU TIME: 8.318291 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.031925 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.288610 s ] [ CPU TIME: 9.976217 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.031925 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.290983 s ] [ CPU TIME: 10.133445 s ] <<<<< ..
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.037422 GB ] [ VIRT MEM : 4.975079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.330314 s ] [ CPU TIME: 12.743598 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.046925 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.384007 s ] [ CPU TIME: 16.300456 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.046982 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.418488 s ] [ CPU TIME: 18.627237 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.046997 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.425514 s ] [ CPU TIME: 18.982745 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.047119 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.448939 s ] [ CPU TIME: 20.441352 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.455111 s ] [ CPU TIME: 20.842975 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.455847 s ] [ CPU TIME: 20.892860 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.048847 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.732418 s ] [ CPU TIME: 36.588113 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.049023 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.747411 s ] [ CPU TIME: 37.583223 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.049042 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.762717 s ] [ CPU TIME: 38.605335 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.049046 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.783794 s ] [ CPU TIME: 40.012952 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
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7839.16673469543 MB
Number of AO integrals : 649659961
cpu time : 8013.58630700000 s
wall time : 128.147578001022 s ( x 62.5340442012573 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.650829 GB ] [ VIRT MEM : 13.301067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.606424 s ] [ CPU TIME: 8034.563314 s ] <<<<< ..
Buffers : 527.9827 MB / core
20.93750 % in 145.135946989059 s 13649.5410957336 MB
36.56250 % in 256.674025058746 s 13707.1370162964 MB
65.93750 % in 362.524712085724 s 13707.1572532654 MB
90.62500 % in 453.059197902679 s 13707.1572341919 MB
Molecular integrals provided:
Size of MO map 13707.1572341919 MB
Number of MO integrals: 730632647
cpu time : 32720.1629400000 s
wall time : 495.320844888687 s ( x 66.0585220219294 )
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 24.391106 GB ] [ VIRT MEM : 31.974449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.013996 s ] [ CPU TIME: 40850.309013 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 24.391106 GB ] [ VIRT MEM : 31.974449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.053476 s ] [ CPU TIME: 40850.310008 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.221603 s ] [ CPU TIME: 40861.811857 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.222520 s ] [ CPU TIME: 40861.876661 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.246452 s ] [ CPU TIME: 40863.558792 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.257062 s ] [ CPU TIME: 40864.300234 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.350401 s ] [ CPU TIME: 40870.910171 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.351881 s ] [ CPU TIME: 40871.014869 s ] <<<<< ..
!!!!!!!! WARNING !!!!!!!!!
Within the 1 determinants selected
and the 4 states requested
We did not find any state with S^2 values close to 0.000000000000000E+000
We will then set the first N_states eigenvectors of the H matrix
as the CI_eigenvectors
You should consider more states and maybe ask for s2_eig to be .True. or just
enlarge the CI space
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.353139 s ] [ CPU TIME: 40871.096977 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.353412 s ] [ CPU TIME: 40871.116756 s ] <<<<< ..
* Nuclear repulsion energy 98.83857163661575
.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.353689 s ] [ CPU TIME: 40871.136552 s ] <<<<< ..
* Energy of state 1 -153.6941277827278
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.354797 s ] [ CPU TIME: 40871.213077 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 272
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
* Number of inactive MOs 0
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 24.453571 GB ] [ VIRT MEM : 32.106777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.406277 s ] [ CPU TIME: 40874.796763 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 24.454075 GB ] [ VIRT MEM : 32.115734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.408338 s ] [ CPU TIME: 40874.942790 s ] <<<<< ..
* Number of occupation patterns 2621
.. >>>>> [ RES MEM : 24.464966 GB ] [ VIRT MEM : 32.136059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.427189 s ] [ CPU TIME: 40876.268153 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 24.464966 GB ] [ VIRT MEM : 32.136059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.428735 s ] [ CPU TIME: 40876.377712 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 24.465206 GB ] [ VIRT MEM : 32.136063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.429796 s ] [ CPU TIME: 40876.445224 s ] <<<<< ..
* Number of unique beta determinants 2621
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 24.465912 GB ] [ VIRT MEM : 32.143532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.441277 s ] [ CPU TIME: 40877.212730 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of unique alpha determinants 2621
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 24.466415 GB ] [ VIRT MEM : 32.151001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.451641 s ] [ CPU TIME: 40877.939781 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.466415 GB ] [ VIRT MEM : 32.151001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.451941 s ] [ CPU TIME: 40877.961165 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 5241
* Number of threads for diagonalization 72
* Memory(Gb) 0.1903770118951797E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6941282799 0.000000 0.245E-02 -153.6160340583 1.000007 0.175E+02
2 -153.6969586751 0.000000 0.110E-03 -153.6617931514 1.997509 0.326E-01
3 -153.6971671665 0.000000 0.329E-04 -153.6794581291 1.999784 0.120E-02
4 -153.6972240794 0.000000 0.107E-04 -153.6809944622 1.999974 0.144E-03
5 -153.6972458120 0.000000 0.384E-05 -153.6813155466 1.999980 0.452E-04
6 -153.6972551181 0.000000 0.154E-05 -153.6814216080 1.999988 0.244E-04
7 -153.6972589713 0.000000 0.927E-06 -153.6814701283 1.999996 0.102E-04
8 -153.6972617410 0.000000 0.516E-06 -153.6814909723 1.999998 0.401E-05
9 -153.6972629873 0.000000 0.290E-06 -153.6814980173 1.999999 0.138E-05
10 -153.6972636783 0.000000 0.152E-06 -153.6815008266 2.000000 0.779E-06
11 -153.6972640121 0.000000 0.809E-07 -153.6815023414 2.000000 0.346E-06
12 -153.6972641601 0.000000 0.301E-07 -153.6815030137 2.000000 0.169E-06
13 -153.6972642292 0.000000 0.115E-07 -153.6815033137 2.000000 0.537E-07
14 -153.6972642530 0.000000 0.533E-08 -153.6815034247 2.000000 0.241E-07
1 -153.6972642530 0.000000 0.533E-08 -153.6815034247 2.000000 0.241E-07
2 -153.6972642599 0.000000 0.166E-08 -153.6815034557 2.000000 0.810E-08
3 -153.6972642640 0.000000 0.754E-09 -153.6815034760 2.000000 0.485E-08
4 -153.6972642657 0.000000 0.415E-09 -153.6815034846 2.000000 0.213E-08
5 -153.6972642664 0.000000 0.175E-09 -153.6815034886 2.000000 0.778E-09
6 -153.6972642668 0.000000 0.793E-10 -153.6815034901 2.000000 0.405E-09
7 -153.6972642669 0.000000 0.350E-10 -153.6815034908 2.000000 0.184E-09
8 -153.6972642670 0.000000 0.144E-10 -153.6815034912 2.000000 0.931E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 24.479576 GB ] [ VIRT MEM : 32.303928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 669.701991 s ] [ CPU TIME: 42762.480093 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.479576 GB ] [ VIRT MEM : 32.303928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 669.702320 s ] [ CPU TIME: 42762.504906 s ] <<<<< ..
* Energy of state 1 -153.6972642669982
* S^2 of state 1 0.1426210827210124E-11
* Energy of state 2 -153.6815034912276
* S^2 of state 2 2.000000022441147
N_det = 5241
******************************
Energies of the states:
1 -153.697264266998
2 -153.681503491228
******************************
Excitation energies
2 1.576077577061596E-002
* Saved determinants 5241
Wall time: 0:11:14

5
CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.fc.out Normal file
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Core : (1, 2, 3, 4)
Inactive
Active : (5, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276)
Virtual
Deleted

3142
CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.fci.out Normal file
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CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.natorb.out Normal file
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Date: 15/02/2021 08:33:24
===============
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://172.28.1.32:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.021284 s ] [ CPU TIME: 0.033427 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040054 s ] [ CPU TIME: 0.033890 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046652 s ] [ CPU TIME: 0.034691 s ] <<<<< ..
* mo_num 276
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055737 s ] [ CPU TIME: 0.035718 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.208509 s ] [ CPU TIME: 8.173555 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.233963 s ] [ CPU TIME: 9.851233 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 14611860
* Dimension of the psi arrays 14611860
* N_int 5
Read psi_det
* Number of unique beta determinants 1319457
* Number of unique alpha determinants 1319457
Read psi_coef 14611860 2
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 7.380951 GB ] [ VIRT MEM : 12.357983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570.741171 s ] [ CPU TIME: 21948.948194 s ] <<<<< ..
* Number of active MOs 272
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
Core, Inactive and Active MOs:
1 2 3 4 5 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 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128 129 130 131 132
133 134 135 136 137 138
139 140 141 142 143 144
145 146 147 148 149 150
151 152 153 154 155 156
157 158 159 160 161 162
163 164 165 166 167 168
169 170 171 172 173 174
175 176 177 178 179 180
181 182 183 184 185 186
187 188 189 190 191 192
193 194 195 196 197 198
199 200 201 202 203 204
205 206 207 208 209 210
211 212 213 214 215 216
217 218 219 220 221 222
223 224 225 226 227 228
229 230 231 232 233 234
235 236 237 238 239 240
241 242 243 244 245 246
247 248 249 250 251 252
253 254 255 256 257 258
259 260 261 262 263 264
265 266 267 268 269 270
271 272 273 274 275 276
.. >>>>> [ RES MEM : 7.381153 GB ] [ VIRT MEM : 12.357983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570.775660 s ] [ CPU TIME: 21951.392739 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9839556796 9.9839556796
6 1.9803340921 11.9642897717
7 1.9788088268 13.9430985985
8 1.9764080832 15.9195066818
9 1.9748550637 17.8943617455
10 1.9710179518 19.8653796973
11 1.9651776157 21.8305573130
12 1.9646158669 23.7951731799
13 1.9487025886 25.7438757686
14 1.4682531290 27.2121288975
15 0.5113011571 27.7234300546
16 0.0361642359 27.7595942906
17 0.0223668276 27.7819611182
18 0.0177587030 27.7997198212
19 0.0151231619 27.8148429831
20 0.0139119374 27.8287549205
21 0.0134709427 27.8422258631
22 0.0118993761 27.8541252392
23 0.0113203086 27.8654455479
24 0.0085604632 27.8740060110
25 0.0075287445 27.8815347555
26 0.0071169079 27.8886516634
27 0.0067318694 27.8953835328
28 0.0066380371 27.9020215699
29 0.0064622884 27.9084838583
30 0.0064280354 27.9149118936
31 0.0062493615 27.9211612552
32 0.0054221557 27.9265834108
33 0.0045328735 27.9311162844
34 0.0041154334 27.9352317177
35 0.0040160109 27.9392477286
36 0.0034235107 27.9426712393
37 0.0031859425 27.9458571818
38 0.0028783428 27.9487355245
39 0.0027057683 27.9514412928
40 0.0026167012 27.9540579940
41 0.0025020099 27.9565600039
42 0.0021984345 27.9587584384
43 0.0021273012 27.9608857395
44 0.0019000411 27.9627857806
45 0.0018247711 27.9646105517
46 0.0016329372 27.9662434888
47 0.0015070075 27.9677504964
48 0.0014763841 27.9692268804
49 0.0013559136 27.9705827940
50 0.0012848602 27.9718676542
51 0.0012202566 27.9730879109
52 0.0010937471 27.9741816580
53 0.0010362680 27.9752179261
54 0.0009733412 27.9761912673
55 0.0009341699 27.9771254372
56 0.0008949554 27.9780203926
57 0.0008162115 27.9788366041
58 0.0007794366 27.9796160407
59 0.0006902886 27.9803063293
60 0.0006670425 27.9809733718
61 0.0006322941 27.9816056658
62 0.0006223184 27.9822279843
63 0.0005714612 27.9827994454
64 0.0005618934 27.9833613388
65 0.0005608270 27.9839221658
66 0.0005297383 27.9844519041
67 0.0005292364 27.9849811405
68 0.0005015424 27.9854826830
69 0.0004454896 27.9859281725
70 0.0004371082 27.9863652807
71 0.0004102242 27.9867755049
72 0.0003660162 27.9871415211
73 0.0003608304 27.9875023515
74 0.0003588964 27.9878612479
75 0.0003511007 27.9882123485
76 0.0003445092 27.9885568577
77 0.0003380862 27.9888949439
78 0.0003322664 27.9892272103
79 0.0003270912 27.9895543015
80 0.0002969824 27.9898512838
81 0.0002878672 27.9901391510
82 0.0002778889 27.9904170399
83 0.0002670338 27.9906840737
84 0.0002610182 27.9909450919
85 0.0002437421 27.9911888340
86 0.0002369827 27.9914258168
87 0.0002251119 27.9916509287
88 0.0002249680 27.9918758967
89 0.0002241697 27.9921000664
90 0.0002217505 27.9923218168
91 0.0002190237 27.9925408405
92 0.0002104728 27.9927513133
93 0.0002014162 27.9929527295
94 0.0002007653 27.9931534948
95 0.0001895455 27.9933430403
96 0.0001848298 27.9935278701
97 0.0001831146 27.9937109847
98 0.0001776177 27.9938886024
99 0.0001705632 27.9940591657
100 0.0001680434 27.9942272091
101 0.0001677242 27.9943949333
102 0.0001577396 27.9945526729
103 0.0001500816 27.9947027544
104 0.0001352784 27.9948380328
105 0.0001318532 27.9949698860
106 0.0001186623 27.9950885483
107 0.0001101296 27.9951986779
108 0.0001074196 27.9953060975
109 0.0001038335 27.9954099309
110 0.0001020687 27.9955119996
111 0.0000941182 27.9956061178
112 0.0000927605 27.9956988783
113 0.0000898856 27.9957887639
114 0.0000895021 27.9958782660
115 0.0000862931 27.9959645591
116 0.0000831106 27.9960476697
117 0.0000783442 27.9961260139
118 0.0000777192 27.9962037331
119 0.0000759620 27.9962796951
120 0.0000739263 27.9963536214
121 0.0000728069 27.9964264284
122 0.0000721079 27.9964985363
123 0.0000682001 27.9965667364
124 0.0000678750 27.9966346113
125 0.0000671291 27.9967017404
126 0.0000648506 27.9967665911
127 0.0000638814 27.9968304725
128 0.0000629762 27.9968934487
129 0.0000608864 27.9969543351
130 0.0000601401 27.9970144752
131 0.0000577969 27.9970722721
132 0.0000565320 27.9971288041
133 0.0000547974 27.9971836015
134 0.0000539415 27.9972375430
135 0.0000527482 27.9972902913
136 0.0000517614 27.9973420527
137 0.0000509002 27.9973929529
138 0.0000499036 27.9974428564
139 0.0000495400 27.9974923965
140 0.0000491482 27.9975415447
141 0.0000484232 27.9975899679
142 0.0000481322 27.9976381001
143 0.0000469473 27.9976850474
144 0.0000464873 27.9977315347
145 0.0000436817 27.9977752164
146 0.0000429467 27.9978181631
147 0.0000417012 27.9978598643
148 0.0000412932 27.9979011575
149 0.0000409965 27.9979421540
150 0.0000403923 27.9979825463
151 0.0000399139 27.9980224602
152 0.0000395855 27.9980620457
153 0.0000386859 27.9981007316
154 0.0000370582 27.9981377898
155 0.0000357832 27.9981735730
156 0.0000348537 27.9982084267
157 0.0000346776 27.9982431043
158 0.0000343346 27.9982774389
159 0.0000338584 27.9983112973
160 0.0000332368 27.9983445341
161 0.0000328009 27.9983773350
162 0.0000319593 27.9984092943
163 0.0000305927 27.9984398870
164 0.0000301543 27.9984700413
165 0.0000298303 27.9984998716
166 0.0000295134 27.9985293850
167 0.0000284417 27.9985578266
168 0.0000283469 27.9985861736
169 0.0000282136 27.9986143872
170 0.0000279064 27.9986422935
171 0.0000266722 27.9986689657
172 0.0000264461 27.9986954118
173 0.0000262051 27.9987216168
174 0.0000259013 27.9987475181
175 0.0000257549 27.9987732730
176 0.0000256472 27.9987989203
177 0.0000250308 27.9988239511
178 0.0000246326 27.9988485836
179 0.0000237601 27.9988723437
180 0.0000231600 27.9988955037
181 0.0000229310 27.9989184347
182 0.0000225599 27.9989409946
183 0.0000221781 27.9989631728
184 0.0000218114 27.9989849842
185 0.0000216475 27.9990066316
186 0.0000207689 27.9990274006
187 0.0000204152 27.9990478158
188 0.0000201354 27.9990679512
189 0.0000195088 27.9990874600
190 0.0000191037 27.9991065637
191 0.0000190683 27.9991256320
192 0.0000185272 27.9991441592
193 0.0000185163 27.9991626755
194 0.0000184536 27.9991811291
195 0.0000182344 27.9991993635
196 0.0000175291 27.9992168926
197 0.0000173209 27.9992342135
198 0.0000171284 27.9992513419
199 0.0000167209 27.9992680628
200 0.0000160980 27.9992841608
201 0.0000156720 27.9992998328
202 0.0000153873 27.9993152201
203 0.0000151221 27.9993303422
204 0.0000149413 27.9993452835
205 0.0000148689 27.9993601524
206 0.0000146781 27.9993748304
207 0.0000144515 27.9993892820
208 0.0000144231 27.9994037051
209 0.0000141141 27.9994178192
210 0.0000138821 27.9994317014
211 0.0000132504 27.9994449518
212 0.0000132271 27.9994581788
213 0.0000131752 27.9994713540
214 0.0000131602 27.9994845142
215 0.0000129021 27.9994974163
216 0.0000126474 27.9995100637
217 0.0000124903 27.9995225540
218 0.0000124363 27.9995349904
219 0.0000123295 27.9995473199
220 0.0000122692 27.9995595891
221 0.0000120399 27.9995716290
222 0.0000120027 27.9995836317
223 0.0000119798 27.9995956115
224 0.0000117087 27.9996073202
225 0.0000113764 27.9996186967
226 0.0000112549 27.9996299516
227 0.0000111773 27.9996411289
228 0.0000109590 27.9996520879
229 0.0000108935 27.9996629814
230 0.0000108794 27.9996738608
231 0.0000107131 27.9996845738
232 0.0000105434 27.9996951172
233 0.0000103571 27.9997054743
234 0.0000100910 27.9997155652
235 0.0000100305 27.9997255957
236 0.0000097788 27.9997353745
237 0.0000096872 27.9997450617
238 0.0000096844 27.9997547461
239 0.0000096536 27.9997643997
240 0.0000093569 27.9997737566
241 0.0000092929 27.9997830495
242 0.0000092713 27.9997923207
243 0.0000091000 27.9998014207
244 0.0000089075 27.9998103282
245 0.0000087388 27.9998190670
246 0.0000083571 27.9998274241
247 0.0000081660 27.9998355901
248 0.0000080754 27.9998436655
249 0.0000079290 27.9998515945
250 0.0000078501 27.9998594446
251 0.0000078169 27.9998672615
252 0.0000073888 27.9998746503
253 0.0000073086 27.9998819589
254 0.0000071708 27.9998891297
255 0.0000069483 27.9998960780
256 0.0000068523 27.9999029303
257 0.0000067606 27.9999096910
258 0.0000066625 27.9999163534
259 0.0000063304 27.9999226839
260 0.0000062854 27.9999289693
261 0.0000062844 27.9999352538
262 0.0000059127 27.9999411665
263 0.0000058661 27.9999470325
264 0.0000056103 27.9999526428
265 0.0000055120 27.9999581548
266 0.0000053420 27.9999634968
267 0.0000051478 27.9999686446
268 0.0000051145 27.9999737591
269 0.0000049617 27.9999787207
270 0.0000043413 27.9999830620
271 0.0000039510 27.9999870131
272 0.0000037100 27.9999907231
273 0.0000030218 27.9999937449
274 0.0000023712 27.9999961161
275 0.0000019532 27.9999980693
276 0.0000019307 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 7.389839 GB ] [ VIRT MEM : 12.470852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570.820338 s ] [ CPU TIME: 21954.527283 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 7.389839 GB ] [ VIRT MEM : 12.470852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570.821281 s ] [ CPU TIME: 21954.594749 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:09:38

2970
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CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.scf.out Normal file
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Date: 08/02/2021 10:25:06
===============
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://172.28.1.32:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000861 s ] [ CPU TIME: 0.062314 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002522 s ] [ CPU TIME: 0.063224 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003886 s ] [ CPU TIME: 0.064049 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005770 s ] [ CPU TIME: 0.064834 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.006254 s ] [ CPU TIME: 0.065173 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.020006 s ] [ CPU TIME: 0.162292 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064306 s ] [ CPU TIME: 2.918482 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019604 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107532 s ] [ CPU TIME: 5.782600 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135378 s ] [ CPU TIME: 7.703152 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164194 s ] [ CPU TIME: 9.713145 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.185149 s ] [ CPU TIME: 11.176821 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019947 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.203158 s ] [ CPU TIME: 12.441635 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.212178 s ] [ CPU TIME: 13.069607 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.214340 s ] [ CPU TIME: 13.218296 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 : 0.019951 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.226430 s ] [ CPU TIME: 14.068679 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.021431 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.247143 s ] [ CPU TIME: 15.525025 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.023190 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.249261 s ] [ CPU TIME: 15.674783 s ] <<<<< ..
* mo_num 276
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.038708 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.374256 s ] [ CPU TIME: 24.368183 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.038708 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.374879 s ] [ CPU TIME: 24.411533 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.038708 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.375490 s ] [ CPU TIME: 24.454659 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.038708 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.377260 s ] [ CPU TIME: 24.576478 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.052246 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.398071 s ] [ CPU TIME: 26.019695 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.052490 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.398783 s ] [ CPU TIME: 26.070161 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 7839.16673469543 MB
Number of AO integrals : 649659961
cpu time : 7954.78536400000 s
wall time : 127.156939029694 s ( x 62.5587987938464 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 6.785244 GB ] [ VIRT MEM : 13.395485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.176358 s ] [ CPU TIME: 8168.746496 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 6.791454 GB ] [ VIRT MEM : 13.416386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.196064 s ] [ CPU TIME: 8170.139207 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.791454 GB ] [ VIRT MEM : 13.416386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.196439 s ] [ CPU TIME: 8170.166144 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 6.798576 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.850658 s ] [ CPU TIME: 8198.612804 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.798576 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.850957 s ] [ CPU TIME: 8198.634292 s ] <<<<< ..
* Nuclear repulsion energy 98.83857163661575
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 6.802353 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.780645 s ] [ CPU TIME: 8391.322551 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 6.802498 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.790486 s ] [ CPU TIME: 8391.670683 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 6.803547 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.797772 s ] [ CPU TIME: 8391.932330 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 6.803547 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.798367 s ] [ CPU TIME: 8391.953704 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 6.803547 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.798969 s ] [ CPU TIME: 8391.975177 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.803547 GB ] [ VIRT MEM : 13.445633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.799267 s ] [ CPU TIME: 8391.985986 s ] <<<<< ..
Energy of the guess = -138.866033271824
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -152.6338702645 -13.7678369927 0.5073337574 0.0000000000 1
2 -153.5182735708 -0.8844033063 0.1676351296 0.0000000000 2
3 -153.6925054672 -0.1742318964 0.0212044420 0.0000000000 3
4 -153.6967681208 -0.0042626536 0.0041991025 0.0000000000 4
5 -153.6969132985 -0.0001451777 0.0007856216 0.0000000000 5
6 -153.6969166457 -0.0000033472 0.0002052626 0.0000000000 6
7 -153.6969168561 -0.0000002105 0.0001450654 0.0000000000 7
8 -153.6969169080 -0.0000000518 0.0001136963 0.0000000000 8
9 -153.6969169096 -0.0000000016 0.0001122246 0.0000000000 9
10 -153.6969169128 -0.0000000032 0.0001047885 0.0000000000 10
11 -153.6969169778 -0.0000000650 0.0000388251 0.0000000000 0
12 -153.6969169864 -0.0000000085 0.0000223048 0.0000000000 1
13 -153.6969169881 -0.0000000018 0.0000094731 0.0000000000 0
14 -153.6969169886 -0.0000000004 0.0000054988 0.0000000000 1
15 -153.6969169887 -0.0000000001 0.0000025280 0.0000000000 0
16 -153.6969169887 -0.0000000000 0.0000013761 0.0000000000 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 6.827343 GB ] [ VIRT MEM : 13.447697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.923344 s ] [ CPU TIME: 11893.750213 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2460109320
2 -11.2455333228
3 -11.2443899430
4 -11.2439083127
5 -1.1590198993
6 -0.9129405579
7 -0.8289431343
8 -0.7039360821
9 -0.6981604857
10 -0.5556935537
11 -0.5394438678
12 -0.4756103243
13 -0.4603117856
14 -0.2756273917
15 0.0310394387
16 0.0356345206
17 0.0370091339
18 0.0482620306
19 0.0615647772
20 0.0975066395
21 0.1011952371
22 0.1085496192
23 0.1132010893
24 0.1179449084
25 0.1183195302
26 0.1298475591
27 0.1312849664
28 0.1374001348
29 0.1390505819
30 0.1417884720
31 0.1421717857
32 0.1642899970
33 0.2098584021
34 0.2197976445
35 0.2447383651
36 0.2536110898
37 0.2658878520
38 0.2741690352
39 0.2790669119
40 0.2827884421
41 0.3000609983
42 0.3079732161
43 0.3310684869
44 0.3315719510
45 0.3406205985
46 0.3425203673
47 0.3431692928
48 0.3562771105
49 0.3699915760
50 0.3952067674
51 0.3981612298
52 0.4047569311
53 0.4082351011
54 0.4209828656
55 0.4212876431
56 0.4432887733
57 0.4528231879
58 0.4745170045
59 0.4884107852
60 0.4896250003
61 0.4904208499
62 0.4970702852
63 0.5047387627
64 0.5134734743
65 0.5165800553
66 0.5406595399
67 0.5421223596
68 0.5534153050
69 0.5694914070
70 0.5732116702
71 0.5835852477
72 0.6055475250
73 0.6060131494
74 0.6504990650
75 0.6534071535
76 0.7011380377
77 0.7243284794
78 0.7291671881
79 0.7369818090
80 0.7450654866
81 0.7555071043
82 0.7620449523
83 0.7806121372
84 0.8099064861
85 0.8476308838
86 0.8683921219
87 0.8972626158
88 0.9205823448
89 0.9265448389
90 0.9309681210
91 0.9331782320
92 0.9418986176
93 0.9424717993
94 0.9458515026
95 0.9512934277
96 0.9881820442
97 1.0011434463
98 1.0251071103
99 1.0366570861
100 1.0389121730
101 1.0453307516
102 1.0593573021
103 1.0601943722
104 1.0607848956
105 1.1124267855
106 1.1144281316
107 1.1180682020
108 1.1184187766
109 1.1381679761
110 1.1468668432
111 1.1747418282
112 1.1790935457
113 1.1931089218
114 1.1942259409
115 1.2359553629
116 1.2447571903
117 1.2593213973
118 1.2596322793
119 1.2621279970
120 1.2769118356
121 1.2890490702
122 1.3421481873
123 1.3629320248
124 1.3845305704
125 1.4153075849
126 1.4185455568
127 1.4268516445
128 1.4473291026
129 1.4699297575
130 1.4897973475
131 1.5317677987
132 1.5447059961
133 1.5590195256
134 1.5807462045
135 1.6289916219
136 1.6379553047
137 1.6827293083
138 1.7038335398
139 1.7140416592
140 1.7359023503
141 1.7457061458
142 1.7960631189
143 1.8097705380
144 1.8180478982
145 1.8188567701
146 1.8511140735
147 1.8519902398
148 1.8843203384
149 1.9186546640
150 1.9216836106
151 1.9549694210
152 1.9799621275
153 1.9805139910
154 1.9927706426
155 1.9978847882
156 2.0598767460
157 2.0677756850
158 2.0786578608
159 2.0963804117
160 2.1076556176
161 2.1624529692
162 2.1928299053
163 2.2320507553
164 2.2491921616
165 2.2782759320
166 2.3410888515
167 2.3631013870
168 2.3791110954
169 2.3952648558
170 2.4189625917
171 2.4600755694
172 2.6384568112
173 2.7496249602
174 2.7720700068
175 2.8184951074
176 2.9760928669
177 2.9910136717
178 3.0060457588
179 3.0993361145
180 3.1275243744
181 3.1522823211
182 3.2007349932
183 3.2104732846
184 3.2123500605
185 3.2276108651
186 3.2711709868
187 3.3077633137
188 3.3232025720
189 3.3360309421
190 3.3586977642
191 3.4507289875
192 3.4764927669
193 3.5157198171
194 3.5203965510
195 3.5303947132
196 3.5397929633
197 3.5535479990
198 3.5792081174
199 3.5863553023
200 3.6150592590
201 3.6406707075
202 3.6524217865
203 3.7006354241
204 3.7426731222
205 3.7820371885
206 3.7903732217
207 3.7969271084
208 3.7980029218
209 3.8534560570
210 3.8898779176
211 3.8948314339
212 3.9176230778
213 3.9240701055
214 3.9518327168
215 3.9950609397
216 4.0524747994
217 4.0679638727
218 4.0756713719
219 4.0827420719
220 4.0933583859
221 4.1231116729
222 4.1822109189
223 4.1906681516
224 4.1997146382
225 4.2072941366
226 4.2079922410
227 4.2929512462
228 4.3157371246
229 4.3402333663
230 4.3695731828
231 4.3792035313
232 4.4659196253
233 4.5044388278
234 4.5678851558
235 4.5820862213
236 4.6273252563
237 4.6281362504
238 4.6376967129
239 4.6417017265
240 4.6829690940
241 4.8121610958
242 4.8420437720
243 4.9099703368
244 4.9112727276
245 5.0220797174
246 5.0292522025
247 5.0571537846
248 5.0749486295
249 5.0829800757
250 5.1353131902
251 5.1445718831
252 5.2033484079
253 5.2596322987
254 5.3927679543
255 5.4932528858
256 5.4994674255
257 5.5325781128
258 5.6923153119
259 5.7065785650
260 5.7455578568
261 5.7659823024
262 5.8383926447
263 6.0453529817
264 6.1020299082
265 6.1169000682
266 6.1943949038
267 6.4011176427
268 6.4018046272
269 6.7713322670
270 6.9557394222
271 6.9843777969
272 7.7069756184
273 14.8032558117
274 17.0745460871
275 17.5399868773
276 17.5742529832
======== ================
.. >>>>> [ RES MEM : 6.827957 GB ] [ VIRT MEM : 13.451607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.942541 s ] [ CPU TIME: 11895.128528 s ] <<<<< ..
* SCF energy -153.6969169886970
.. >>>>> [ RES MEM : 6.827957 GB ] [ VIRT MEM : 13.451607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.631664 s ] [ CPU TIME: 11927.086564 s ] <<<<< ..
Wall time: 0:03:11

5
CBD_CIPSI/D2h/Pop/double/CBD_D2h.fc.out Normal file
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@ -0,0 +1,5 @@
Core : (1, 2, 3, 4)
Inactive
Active : (5, 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)
Virtual
Deleted

5407
CBD_CIPSI/D2h/Pop/double/CBD_D2h.fci.out Normal file
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File diff suppressed because it is too large Load Diff

201
CBD_CIPSI/D2h/Pop/double/CBD_D2h.natorb.out Normal file
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@ -0,0 +1,201 @@
Date: 19/01/2021 22:02:39
===============
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://172.28.1.62:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013874 s ] [ CPU TIME: 0.031121 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.022981 s ] [ CPU TIME: 0.031576 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038268 s ] [ CPU TIME: 0.032623 s ] <<<<< ..
* mo_num 80
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046876 s ] [ CPU TIME: 0.033582 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120366 s ] [ CPU TIME: 3.159672 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258936 s ] [ CPU TIME: 12.529377 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 14883125
* Dimension of the psi arrays 14883125
* N_int 2
Read psi_det
* Number of unique beta determinants 1242861
* Number of unique alpha determinants 1242861
Read psi_coef 14883125 2
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.032543 GB ] [ VIRT MEM : 9.013744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.558993 s ] [ CPU TIME: 4074.311452 s ] <<<<< ..
* Number of active MOs 76
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
Core, Inactive and Active MOs:
1 2 3 4 5 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
.. >>>>> [ RES MEM : 4.032677 GB ] [ VIRT MEM : 9.013744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.573410 s ] [ CPU TIME: 4075.333643 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9845835042 9.9845835042
6 1.9808275120 11.9654110162
7 1.9798753681 13.9452863843
8 1.9774573482 15.9227437326
9 1.9760198831 17.8987636157
10 1.9709242072 19.8696878229
11 1.9616851245 21.8313729474
12 1.9614589884 23.7928319358
13 1.8956945136 25.6885264494
14 1.0206593241 26.7091857736
15 0.9691388431 27.6783246167
16 0.0828958839 27.7612205006
17 0.0293763437 27.7905968443
18 0.0226981489 27.8132949932
19 0.0168554368 27.8301504299
20 0.0156753596 27.8458257895
21 0.0154057128 27.8612315023
22 0.0140709414 27.8753024437
23 0.0131892686 27.8884917124
24 0.0098561173 27.8983478296
25 0.0086157250 27.9069635546
26 0.0077099003 27.9146734550
27 0.0066799383 27.9213533933
28 0.0060915613 27.9274449546
29 0.0059973271 27.9334422817
30 0.0057386667 27.9391809484
31 0.0051019400 27.9442828884
32 0.0049418321 27.9492247206
33 0.0044819320 27.9537066526
34 0.0038855772 27.9575922297
35 0.0034433254 27.9610355551
36 0.0030607491 27.9640963043
37 0.0027910431 27.9668873474
38 0.0025156088 27.9694029562
39 0.0024472991 27.9718502553
40 0.0024437247 27.9742939801
41 0.0022441105 27.9765380906
42 0.0021194502 27.9786575408
43 0.0016277109 27.9802852517
44 0.0016166835 27.9819019352
45 0.0015601710 27.9834621061
46 0.0014060775 27.9848681837
47 0.0013358386 27.9862040222
48 0.0013185839 27.9875226061
49 0.0012440238 27.9887666300
50 0.0010897164 27.9898563463
51 0.0009729396 27.9908292860
52 0.0009311972 27.9917604832
53 0.0008665048 27.9926269881
54 0.0008485135 27.9934755016
55 0.0007542832 27.9942297848
56 0.0006795641 27.9949093489
57 0.0005296711 27.9954390200
58 0.0004767193 27.9959157393
59 0.0004135067 27.9963292460
60 0.0004058633 27.9967351093
61 0.0003788771 27.9971139864
62 0.0003232097 27.9974371960
63 0.0003206383 27.9977578343
64 0.0002952225 27.9980530568
65 0.0002692197 27.9983222765
66 0.0002679676 27.9985902442
67 0.0002447916 27.9988350358
68 0.0001887198 27.9990237556
69 0.0001450268 27.9991687824
70 0.0001387756 27.9993075580
71 0.0001283990 27.9994359571
72 0.0001175873 27.9995535443
73 0.0000962835 27.9996498278
74 0.0000780910 27.9997279188
75 0.0000753147 27.9998032335
76 0.0000697801 27.9998730136
77 0.0000569457 27.9999299593
78 0.0000303009 27.9999602601
79 0.0000242674 27.9999845275
80 0.0000154725 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 4.037712 GB ] [ VIRT MEM : 9.099873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.595897 s ] [ CPU TIME: 4076.924152 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 4.037712 GB ] [ VIRT MEM : 9.099873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.596726 s ] [ CPU TIME: 4076.982473 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:03:22

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Date: 19/01/2021 09:33:30
===============
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://172.28.1.62:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001017 s ] [ CPU TIME: 0.060021 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027241 s ] [ CPU TIME: 0.060793 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017609 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029998 s ] [ CPU TIME: 0.061648 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017609 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032786 s ] [ CPU TIME: 0.062502 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017609 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033309 s ] [ CPU TIME: 0.062845 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048472 s ] [ CPU TIME: 0.113312 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058658 s ] [ CPU TIME: 0.676334 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067672 s ] [ CPU TIME: 1.201804 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071373 s ] [ CPU TIME: 1.414714 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080776 s ] [ CPU TIME: 1.980062 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083659 s ] [ CPU TIME: 2.156190 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086090 s ] [ CPU TIME: 2.304209 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089181 s ] [ CPU TIME: 2.493858 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092037 s ] [ CPU TIME: 2.666980 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 : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095953 s ] [ CPU TIME: 2.909735 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106577 s ] [ CPU TIME: 3.559818 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107697 s ] [ CPU TIME: 3.628732 s ] <<<<< ..
* mo_num 80
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.160844 s ] [ CPU TIME: 6.897792 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.161545 s ] [ CPU TIME: 6.941904 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162142 s ] [ CPU TIME: 6.979271 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.165124 s ] [ CPU TIME: 7.164384 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.023075 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.166621 s ] [ CPU TIME: 7.258333 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.023075 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167554 s ] [ CPU TIME: 7.316570 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 36.0937938690186 MB
Number of AO integrals : 3172943
cpu time : 90.1891450000000 s
wall time : 1.63200402259827 s ( x 55.2628202817861 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.093349 GB ] [ VIRT MEM : 5.276039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.821909 s ] [ CPU TIME: 99.063687 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.097752 GB ] [ VIRT MEM : 5.378891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.826935 s ] [ CPU TIME: 99.405968 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.097752 GB ] [ VIRT MEM : 5.378891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.827331 s ] [ CPU TIME: 99.434208 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.099468 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.911756 s ] [ CPU TIME: 104.893907 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.099468 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.912059 s ] [ CPU TIME: 104.914672 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.105480 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.933140 s ] [ CPU TIME: 106.407219 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.936031 s ] [ CPU TIME: 106.611662 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.937699 s ] [ CPU TIME: 106.730133 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.938332 s ] [ CPU TIME: 106.775015 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.938944 s ] [ CPU TIME: 106.818647 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.382984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.939305 s ] [ CPU TIME: 106.843941 s ] <<<<< ..
Energy of the guess = -150.055869054000
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -153.5295353160 -3.4736662620 0.2299224758 0.0000000000 1
2 -153.6252496941 -0.0957143781 0.0840535079 0.0000000000 2
3 -153.6457179950 -0.0204683009 0.0091378235 0.0000000000 3
4 -153.6462156374 -0.0004976424 0.0013501963 0.0000000000 4
5 -153.6462239582 -0.0000083208 0.0008792496 0.0000000000 5
6 -153.6462252088 -0.0000012507 0.0010006632 0.5000000000 0
7 -153.6462255188 -0.0000003100 0.0002568415 0.2500000000 1
8 -153.6462256834 -0.0000001646 0.0001748004 0.1250000000 0
9 -153.6462257537 -0.0000000703 0.0001038577 0.0625000000 1
10 -153.6462257766 -0.0000000229 0.0000528018 0.0312500000 0
11 -153.6462257825 -0.0000000058 0.0000239547 0.0156250000 1
12 -153.6462257837 -0.0000000012 0.0000101623 0.0078125000 0
13 -153.6462257839 -0.0000000002 0.0000041895 0.0039062500 1
14 -153.6462257840 -0.0000000000 0.0000017120 0.0019531250 0
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.107220 GB ] [ VIRT MEM : 5.382984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.652253 s ] [ CPU TIME: 220.772681 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2483677165
2 -11.2479170793
3 -11.2468017661
4 -11.2463486262
5 -1.1627511292
6 -0.9152664843
7 -0.8306437457
8 -0.7059744415
9 -0.7000124505
10 -0.5576512415
11 -0.5400608375
12 -0.4740103539
13 -0.4624020459
14 -0.2749995460
15 0.0643821995
16 0.0827756791
17 0.0850529145
18 0.0874757801
19 0.1019597654
20 0.1331429877
21 0.1402249997
22 0.1638476149
23 0.1644249616
24 0.1666738166
25 0.1720304901
26 0.1775587190
27 0.1977898143
28 0.2192150864
29 0.2517733191
30 0.2525201305
31 0.2904586092
32 0.3093548128
33 0.3307263801
34 0.3494967352
35 0.3931865099
36 0.4198062719
37 0.4296464579
38 0.4965783748
39 0.5231077287
40 0.7714473636
41 0.8017429743
42 0.8963371916
43 0.9043140893
44 0.9164275830
45 0.9236941198
46 0.9629728021
47 1.0009063971
48 1.0200746714
49 1.0568519995
50 1.0972768433
51 1.1040512351
52 1.1647064947
53 1.1848213654
54 1.2260152390
55 1.2510067006
56 1.3017527841
57 1.4389855177
58 1.4996078943
59 1.5393847237
60 1.5540236587
61 1.6452620131
62 1.7984020391
63 1.8636766486
64 1.8869755146
65 1.9087871138
66 2.0448568801
67 2.2135746769
68 2.3371046495
69 2.3380746979
70 2.4020198105
71 2.5864681995
72 2.6393666640
73 2.7240007371
74 2.7786932038
75 2.8228288406
76 2.9004741015
77 2.9861870498
78 3.0900971850
79 3.3073572670
80 3.4000349414
======== ================
.. >>>>> [ RES MEM : 0.107582 GB ] [ VIRT MEM : 5.557308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.656542 s ] [ CPU TIME: 221.055969 s ] <<<<< ..
* SCF energy -153.6462257839661
.. >>>>> [ RES MEM : 0.107780 GB ] [ VIRT MEM : 5.557308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.739383 s ] [ CPU TIME: 226.437845 s ] <<<<< ..
Wall time: 0:00:06

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Core : (1, 2, 3, 4)
Inactive
Active : (5, 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)
Virtual
Deleted

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CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.natorb.out Normal file
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Date: 02/02/2021 21:49:01
===============
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://172.28.0.65:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.019170 s ] [ CPU TIME: 0.031331 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023057 s ] [ CPU TIME: 0.032021 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035279 s ] [ CPU TIME: 0.032978 s ] <<<<< ..
* mo_num 80
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047055 s ] [ CPU TIME: 0.034050 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.174817 s ] [ CPU TIME: 5.988113 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.206373 s ] [ CPU TIME: 8.160605 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 14876871
* Dimension of the psi arrays 14876871
* N_int 2
Read psi_det
* Number of unique beta determinants 1240070
* Number of unique alpha determinants 1240070
Read psi_coef 14876871 2
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.029964 GB ] [ VIRT MEM : 9.014721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.340123 s ] [ CPU TIME: 4014.837341 s ] <<<<< ..
* Number of active MOs 76
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
Core, Inactive and Active MOs:
1 2 3 4 5 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
.. >>>>> [ RES MEM : 4.030197 GB ] [ VIRT MEM : 9.014721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.352508 s ] [ CPU TIME: 4015.715584 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9845687751 9.9845687751
6 1.9808092950 11.9653780701
7 1.9798557410 13.9452338111
8 1.9773684185 15.9226022296
9 1.9760533918 17.8986556214
10 1.9709628554 19.8696184768
11 1.9617105561 21.8313290329
12 1.9616190651 23.7929480981
13 1.8957199313 25.6886680293
14 1.0206241121 26.7092921414
15 0.9693940679 27.6786862093
16 0.0823823066 27.7610685159
17 0.0293004373 27.7903689532
18 0.0227038360 27.8130727892
19 0.0168554455 27.8299282347
20 0.0156881316 27.8456163663
21 0.0153831308 27.8609994970
22 0.0140668974 27.8750663944
23 0.0131734412 27.8882398356
24 0.0098484465 27.8980882821
25 0.0087972961 27.9068855781
26 0.0077004750 27.9145860531
27 0.0066780675 27.9212641207
28 0.0061060641 27.9273701848
29 0.0059996825 27.9333698672
30 0.0057517382 27.9391216055
31 0.0051031919 27.9442247973
32 0.0049397837 27.9491645811
33 0.0044817089 27.9536462900
34 0.0038916831 27.9575379731
35 0.0034457378 27.9609837109
36 0.0030619241 27.9640456349
37 0.0027837389 27.9668293739
38 0.0025184227 27.9693477966
39 0.0024466131 27.9717944096
40 0.0024384802 27.9742328899
41 0.0022408758 27.9764737657
42 0.0021173910 27.9785911567
43 0.0016329853 27.9802241419
44 0.0016165102 27.9818406522
45 0.0015580887 27.9833987408
46 0.0014100134 27.9848087542
47 0.0013419443 27.9861506986
48 0.0013356389 27.9874863374
49 0.0012443591 27.9887306966
50 0.0010890991 27.9898197957
51 0.0009723100 27.9907921057
52 0.0009287035 27.9917208092
53 0.0008671236 27.9925879327
54 0.0008473261 27.9934352588
55 0.0007522127 27.9941874716
56 0.0006940556 27.9948815272
57 0.0005296150 27.9954111422
58 0.0004751596 27.9958863018
59 0.0004288130 27.9963151148
60 0.0004164969 27.9967316117
61 0.0003783880 27.9971099997
62 0.0003307913 27.9974407910
63 0.0003209795 27.9977617705
64 0.0002976016 27.9980593721
65 0.0002692001 27.9983285721
66 0.0002683337 27.9985969058
67 0.0002430756 27.9988399814
68 0.0001905100 27.9990304915
69 0.0001448204 27.9991753119
70 0.0001386806 27.9993139924
71 0.0001287810 27.9994427734
72 0.0001172384 27.9995600118
73 0.0000943882 27.9996544000
74 0.0000773560 27.9997317560
75 0.0000744280 27.9998061840
76 0.0000675572 27.9998737412
77 0.0000573054 27.9999310466
78 0.0000292340 27.9999602806
79 0.0000245596 27.9999848402
80 0.0000151598 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 4.037460 GB ] [ VIRT MEM : 9.100849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.375542 s ] [ CPU TIME: 4017.345155 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 4.037460 GB ] [ VIRT MEM : 9.100849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.376439 s ] [ CPU TIME: 4017.408754 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:03:21

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Date: 02/02/2021 09:22:30
===============
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://172.28.0.65:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001422 s ] [ CPU TIME: 0.061527 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024585 s ] [ CPU TIME: 0.062361 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040856 s ] [ CPU TIME: 0.063080 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054951 s ] [ CPU TIME: 0.064126 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055439 s ] [ CPU TIME: 0.064463 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019203 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080667 s ] [ CPU TIME: 0.294758 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085134 s ] [ CPU TIME: 0.535385 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088320 s ] [ CPU TIME: 0.726431 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091714 s ] [ CPU TIME: 0.934145 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096667 s ] [ CPU TIME: 1.250977 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.111822 s ] [ CPU TIME: 2.261697 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114481 s ] [ CPU TIME: 2.438551 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117349 s ] [ CPU TIME: 2.629541 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119822 s ] [ CPU TIME: 2.792876 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 : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122896 s ] [ CPU TIME: 2.998138 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.126996 s ] [ CPU TIME: 3.271243 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.128465 s ] [ CPU TIME: 3.369405 s ] <<<<< ..
* mo_num 80
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.183967 s ] [ CPU TIME: 7.068661 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.184592 s ] [ CPU TIME: 7.111875 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.185222 s ] [ CPU TIME: 7.154068 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.209894 s ] [ CPU TIME: 8.803427 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.023010 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.211096 s ] [ CPU TIME: 8.884911 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.023010 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.211781 s ] [ CPU TIME: 8.931628 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 36.0937938690186 MB
Number of AO integrals : 3172943
cpu time : 97.6205070000000 s
wall time : 1.69738101959229 s ( x 57.5124299572106 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.092751 GB ] [ VIRT MEM : 5.274994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.930010 s ] [ CPU TIME: 108.000626 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.097321 GB ] [ VIRT MEM : 5.377846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.933591 s ] [ CPU TIME: 108.245517 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.097321 GB ] [ VIRT MEM : 5.377846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.933975 s ] [ CPU TIME: 108.272288 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.099300 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.039939 s ] [ CPU TIME: 115.206126 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.099300 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.040218 s ] [ CPU TIME: 115.227452 s ] <<<<< ..
* Nuclear repulsion energy 98.83857163661575
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.105625 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.061292 s ] [ CPU TIME: 116.719283 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.063264 s ] [ CPU TIME: 116.858830 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.064236 s ] [ CPU TIME: 116.925405 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.064815 s ] [ CPU TIME: 116.968506 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.065413 s ] [ CPU TIME: 117.010501 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.381939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.065733 s ] [ CPU TIME: 117.033445 s ] <<<<< ..
Energy of the guess = -150.055869066250
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -153.5295353158 -3.4736662495 0.2299224761 0.0000000000 1
2 -153.6252496941 -0.0957143784 0.0840535068 0.0000000000 2
3 -153.6457179948 -0.0204683007 0.0091378235 0.0000000000 3
4 -153.6462156372 -0.0004976424 0.0013501963 0.0000000000 4
5 -153.6462239580 -0.0000083208 0.0008792496 0.0000000000 5
6 -153.6462252086 -0.0000012507 0.0010006632 0.5000000000 0
7 -153.6462255186 -0.0000003100 0.0002568415 0.2500000000 1
8 -153.6462256832 -0.0000001646 0.0001748004 0.1250000000 0
9 -153.6462257535 -0.0000000703 0.0001038577 0.0625000000 1
10 -153.6462257764 -0.0000000229 0.0000528018 0.0312500000 0
11 -153.6462257823 -0.0000000058 0.0000239547 0.0156250000 1
12 -153.6462257835 -0.0000000012 0.0000101623 0.0078125000 0
13 -153.6462257837 -0.0000000002 0.0000041895 0.0039062500 1
14 -153.6462257838 -0.0000000000 0.0000017120 0.0019531250 0
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.107288 GB ] [ VIRT MEM : 5.381939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.009167 s ] [ CPU TIME: 246.999737 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2483677167
2 -11.2479170795
3 -11.2468017664
4 -11.2463486265
5 -1.1627511260
6 -0.9152664850
7 -0.8306437463
8 -0.7059744447
9 -0.7000124518
10 -0.5576512432
11 -0.5400608357
12 -0.4740103521
13 -0.4624020455
14 -0.2749995463
15 0.0643821994
16 0.0827756789
17 0.0850529143
18 0.0874757800
19 0.1019597654
20 0.1331429880
21 0.1402249998
22 0.1638476146
23 0.1644249617
24 0.1666738164
25 0.1720304901
26 0.1775587193
27 0.1977898144
28 0.2192150863
29 0.2517733190
30 0.2525201304
31 0.2904586090
32 0.3093548113
33 0.3307263778
34 0.3494967376
35 0.3931865105
36 0.4198062725
37 0.4296464589
38 0.4965783751
39 0.5231077263
40 0.7714473645
41 0.8017429715
42 0.8963371888
43 0.9043140878
44 0.9164275837
45 0.9236941205
46 0.9629728023
47 1.0009063967
48 1.0200746695
49 1.0568520047
50 1.0972768460
51 1.1040512341
52 1.1647064927
53 1.1848213698
54 1.2260152370
55 1.2510067042
56 1.3017527824
57 1.4389855201
58 1.4996078932
59 1.5393847270
60 1.5540236610
61 1.6452620135
62 1.7984020363
63 1.8636766485
64 1.8869755146
65 1.9087871175
66 2.0448568767
67 2.2135746705
68 2.3371046441
69 2.3380746954
70 2.4020198080
71 2.5864681929
72 2.6393666620
73 2.7240007336
74 2.7786931988
75 2.8228288406
76 2.9004740988
77 2.9861870470
78 3.0900971851
79 3.3073572621
80 3.4000349430
======== ================
.. >>>>> [ RES MEM : 0.107670 GB ] [ VIRT MEM : 5.556263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.013349 s ] [ CPU TIME: 247.274380 s ] <<<<< ..
* SCF energy -153.6462257837728
.. >>>>> [ RES MEM : 0.107780 GB ] [ VIRT MEM : 5.556263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.134453 s ] [ CPU TIME: 255.265421 s ] <<<<< ..
Wall time: 0:00:08

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Date: 24/01/2021 04:15:19
===============
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://172.28.1.60:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017372 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028312 s ] [ CPU TIME: 0.031267 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017586 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035197 s ] [ CPU TIME: 0.031917 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059558 s ] [ CPU TIME: 0.753935 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068437 s ] [ CPU TIME: 1.215069 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068984 s ] [ CPU TIME: 1.243922 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072396 s ] [ CPU TIME: 1.421575 s ] <<<<< ..
* mo_num 80
Read mo_coef
* N_int 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021297 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095297 s ] [ CPU TIME: 2.422078 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021297 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095978 s ] [ CPU TIME: 2.469716 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.024372 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104549 s ] [ CPU TIME: 3.039395 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024372 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106283 s ] [ CPU TIME: 3.161003 s ] <<<<< ..
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024372 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130911 s ] [ CPU TIME: 4.880485 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.024578 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.149823 s ] [ CPU TIME: 6.146784 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024620 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164267 s ] [ CPU TIME: 7.149652 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.024624 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167802 s ] [ CPU TIME: 7.378606 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.024647 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.172047 s ] [ CPU TIME: 7.657179 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.024796 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.182472 s ] [ CPU TIME: 8.378958 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.024796 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.183111 s ] [ CPU TIME: 8.424286 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.026264 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.321396 s ] [ CPU TIME: 16.651868 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.026398 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.331679 s ] [ CPU TIME: 17.339958 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.026417 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.334572 s ] [ CPU TIME: 17.534071 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.026421 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.337171 s ] [ CPU TIME: 17.708744 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
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.0937938690186 MB
Number of AO integrals : 3172943
cpu time : 95.1680390000000 s
wall time : 1.63916206359863 s ( x 58.0589565323804 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.075451 GB ] [ VIRT MEM : 5.174725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.823976 s ] [ CPU TIME: 103.668425 s ] <<<<< ..
Buffers : 17.57608 MB / core
82.14286 % in 3.86614489555359 s 99.9599761962891 MB
Molecular integrals provided:
Size of MO map 99.9334640502930 MB
Number of MO integrals: 5230777
cpu time : 295.895336000000 s
wall time : 4.44083905220032 s ( x 66.6305021465238 )
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.077240 GB ] [ VIRT MEM : 7.742523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.551753 s ] [ CPU TIME: 419.916111 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.077240 GB ] [ VIRT MEM : 7.742523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.570178 s ] [ CPU TIME: 421.083058 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.584505 s ] [ CPU TIME: 422.012688 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.585574 s ] [ CPU TIME: 422.087868 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.588848 s ] [ CPU TIME: 422.318055 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.595817 s ] [ CPU TIME: 422.805606 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.598739 s ] [ CPU TIME: 423.012220 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.080151 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.600141 s ] [ CPU TIME: 423.110777 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.601368 s ] [ CPU TIME: 423.187484 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.601642 s ] [ CPU TIME: 423.207346 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.601937 s ] [ CPU TIME: 423.228053 s ] <<<<< ..
* Energy of state 1 -153.6429632831315
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.602951 s ] [ CPU TIME: 423.299076 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 76
Active MOs:
5 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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.102123 GB ] [ VIRT MEM : 7.832264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.649581 s ] [ CPU TIME: 426.556696 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.102371 GB ] [ VIRT MEM : 7.836750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.650642 s ] [ CPU TIME: 426.631863 s ] <<<<< ..
* Number of occupation patterns 661
.. >>>>> [ RES MEM : 1.109226 GB ] [ VIRT MEM : 7.845146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.678161 s ] [ CPU TIME: 428.563407 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.109226 GB ] [ VIRT MEM : 7.845146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.679115 s ] [ CPU TIME: 428.630723 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.109665 GB ] [ VIRT MEM : 7.845146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.679973 s ] [ CPU TIME: 428.690243 s ] <<<<< ..
* Number of unique beta determinants 661
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.109879 GB ] [ VIRT MEM : 7.848145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.689482 s ] [ CPU TIME: 429.321059 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of unique alpha determinants 661
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.109879 GB ] [ VIRT MEM : 7.851143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.698563 s ] [ CPU TIME: 429.956817 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.109879 GB ] [ VIRT MEM : 7.851143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.698810 s ] [ CPU TIME: 429.975017 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1321
* Number of threads for diagonalization 72
* Memory(Gb) 0.3829188644886017E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6429698247 0.000004 0.378E-02 -153.5668743201 1.000065 0.164E+02
2 -153.6463914294 0.000001 0.238E-03 -153.5185607787 0.002084 0.265E+00
3 -153.6466469425 0.000001 0.350E-04 -153.5450099890 0.000089 0.707E-02
4 -153.6466977380 0.000000 0.573E-05 -153.5472893340 0.000016 0.387E-03
5 -153.6467059354 0.000000 0.117E-05 -153.5477155567 0.000006 0.149E-03
6 -153.6467072135 0.000000 0.215E-06 -153.5477951313 0.000003 0.519E-04
7 -153.6467074991 0.000000 0.389E-07 -153.5478046670 0.000001 0.288E-05
8 -153.6467075411 0.000000 0.544E-08 -153.5478081575 0.000001 0.348E-05
9 -153.6467075482 0.000000 0.141E-08 -153.5478093372 0.000000 0.563E-06
10 -153.6467075498 0.000000 0.236E-09 -153.5478096410 0.000000 0.535E-06
11 -153.6467075501 0.000000 0.512E-10 -153.5478097349 0.000000 0.232E-07
12 -153.6467075502 0.000000 0.133E-10 -153.5478097613 0.000000 0.265E-07
13 -153.6467075502 0.000000 0.430E-11 -153.5478097711 0.000000 0.252E-08
14 -153.6467075502 0.000000 0.157E-11 -153.5478097736 0.000000 0.649E-09
1 -153.6467075502 0.000000 0.157E-11 -153.5478097736 0.000000 0.649E-09
2 -153.6467075502 0.000000 0.516E-12 -153.5478097742 0.000000 0.214E-09
3 -153.6467075502 0.000000 0.270E-12 -153.5478097745 0.000000 0.206E-09
4 -153.6467075502 0.000000 0.783E-13 -153.5478097746 0.000000 0.193E-09
5 -153.6467075502 0.000000 0.265E-13 -153.5478097747 0.000000 0.111E-08
6 -153.6467075502 0.000000 0.783E-14 -153.5478097747 0.000000 0.310E-09
7 -153.6467075502 0.000000 0.174E-14 -153.5478097747 0.000000 0.151E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.118027 GB ] [ VIRT MEM : 7.867435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.355054 s ] [ CPU TIME: 476.352322 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.118027 GB ] [ VIRT MEM : 7.867435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.355360 s ] [ CPU TIME: 476.375128 s ] <<<<< ..
* Energy of state 1 -153.6467075501973
* S^2 of state 1 0.1614140156747442E-14
* Energy of state 2 -153.5478097747097
* S^2 of state 2 0.4187566424583713E-10
N_det = 1321
******************************
Energies of the states:
1 -153.646707550197
2 -153.547809774710
******************************
Excitation energies
2 9.889777548767142E-002
* Saved determinants 1321
Wall time: 0:00:09

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Core : (1, 2, 3, 4)
Inactive
Active : (5, 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)
Virtual
Deleted

3898
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Date: 24/01/2021 04:10:24
===============
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://172.28.1.60:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024784 s ] [ CPU TIME: 0.031647 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032335 s ] [ CPU TIME: 0.032493 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043083 s ] [ CPU TIME: 0.033315 s ] <<<<< ..
* mo_num 80
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052417 s ] [ CPU TIME: 0.034488 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097478 s ] [ CPU TIME: 1.806049 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120998 s ] [ CPU TIME: 3.258278 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 21594617
* Dimension of the psi arrays 21594617
* N_int 2
Read psi_det
* Number of unique beta determinants 1590660
* Number of unique alpha determinants 1590660
Read psi_coef 21594617 2
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 5.342304 GB ] [ VIRT MEM : 10.331730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.722367 s ] [ CPU TIME: 6431.567182 s ] <<<<< ..
* Number of active MOs 76
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
Core, Inactive and Active MOs:
1 2 3 4 5 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
.. >>>>> [ RES MEM : 5.342331 GB ] [ VIRT MEM : 10.331730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.736800 s ] [ CPU TIME: 6432.590585 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9851045983 9.9851045983
6 1.9814167074 11.9665213057
7 1.9798971616 13.9464184673
8 1.9774121125 15.9238305798
9 1.9756694070 17.8994999868
10 1.9704796507 19.8699796376
11 1.9603078942 21.8302875318
12 1.9595584622 23.7898459939
13 1.9439646669 25.7338106608
14 1.4359542490 27.1697649098
15 0.5441684373 27.7139333472
16 0.0416714470 27.7556047941
17 0.0305032882 27.7861080823
18 0.0228527269 27.8089608092
19 0.0174151978 27.8263760069
20 0.0161906044 27.8425666113
21 0.0154384016 27.8580050129
22 0.0140489978 27.8720540107
23 0.0132347286 27.8852887392
24 0.0101943304 27.8954830697
25 0.0100267903 27.9055098600
26 0.0077354298 27.9132452898
27 0.0069072206 27.9201525105
28 0.0066208280 27.9267733384
29 0.0065471377 27.9333204761
30 0.0061187643 27.9394392404
31 0.0054234835 27.9448627239
32 0.0048242868 27.9496870107
33 0.0047496562 27.9544366669
34 0.0038544004 27.9582910672
35 0.0032700899 27.9615611572
36 0.0030168767 27.9645780339
37 0.0028768271 27.9674548610
38 0.0025344997 27.9699893607
39 0.0025112708 27.9725006315
40 0.0022389641 27.9747395956
41 0.0020444925 27.9767840882
42 0.0019358058 27.9787198940
43 0.0016651451 27.9803850391
44 0.0016514554 27.9820364944
45 0.0015645376 27.9836010321
46 0.0014619546 27.9850629867
47 0.0013291422 27.9863921289
48 0.0012930005 27.9876851295
49 0.0012589892 27.9889441187
50 0.0010286154 27.9899727341
51 0.0009613886 27.9909341227
52 0.0009338264 27.9918679491
53 0.0008673363 27.9927352853
54 0.0008529633 27.9935882486
55 0.0006431685 27.9942314171
56 0.0006184545 27.9948498716
57 0.0005324874 27.9953823589
58 0.0004843947 27.9958667537
59 0.0004518542 27.9963186079
60 0.0003716263 27.9966902342
61 0.0003261798 27.9970164141
62 0.0003257576 27.9973421716
63 0.0003101487 27.9976523203
64 0.0002913834 27.9979437037
65 0.0002886929 27.9982323966
66 0.0002722190 27.9985046156
67 0.0002468843 27.9987514999
68 0.0002269770 27.9989784769
69 0.0001542845 27.9991327614
70 0.0001365017 27.9992692631
71 0.0001361069 27.9994053700
72 0.0001286400 27.9995340100
73 0.0001008260 27.9996348360
74 0.0000818727 27.9997167087
75 0.0000791835 27.9997958922
76 0.0000691567 27.9998650489
77 0.0000654661 27.9999305149
78 0.0000278478 27.9999583628
79 0.0000263724 27.9999847352
80 0.0000152648 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 5.346642 GB ] [ VIRT MEM : 10.417858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.758970 s ] [ CPU TIME: 6434.158642 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 5.346642 GB ] [ VIRT MEM : 10.417858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.759851 s ] [ CPU TIME: 6434.221241 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:04:55

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Date: 23/01/2021 11:29:00
===============
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://172.28.1.60:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001595 s ] [ CPU TIME: 0.059700 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009917 s ] [ CPU TIME: 0.060607 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012294 s ] [ CPU TIME: 0.061314 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.016399 s ] [ CPU TIME: 0.062417 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.016847 s ] [ CPU TIME: 0.062738 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019169 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051972 s ] [ CPU TIME: 0.191767 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019455 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056353 s ] [ CPU TIME: 0.427722 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069017 s ] [ CPU TIME: 1.221888 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085637 s ] [ CPU TIME: 2.291524 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090055 s ] [ CPU TIME: 2.575439 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093432 s ] [ CPU TIME: 2.800352 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095830 s ] [ CPU TIME: 2.961345 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098055 s ] [ CPU TIME: 3.112932 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100207 s ] [ CPU TIME: 3.259093 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 : 0.019672 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102845 s ] [ CPU TIME: 3.439592 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107256 s ] [ CPU TIME: 3.742561 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.108548 s ] [ CPU TIME: 3.831979 s ] <<<<< ..
* mo_num 80
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.161427 s ] [ CPU TIME: 7.480639 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162063 s ] [ CPU TIME: 7.524919 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162714 s ] [ CPU TIME: 7.569416 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177465 s ] [ CPU TIME: 8.583854 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022980 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.178855 s ] [ CPU TIME: 8.679231 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.022980 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179671 s ] [ CPU TIME: 8.735390 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 36.0937938690186 MB
Number of AO integrals : 3172943
cpu time : 96.0581440000000 s
wall time : 1.64587402343750 s ( x 58.3629990097159 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.092548 GB ] [ VIRT MEM : 5.278072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.842597 s ] [ CPU TIME: 105.969930 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.095619 GB ] [ VIRT MEM : 5.380924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.846061 s ] [ CPU TIME: 106.213632 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.095619 GB ] [ VIRT MEM : 5.380924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.846469 s ] [ CPU TIME: 106.242948 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.099083 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.029194 s ] [ CPU TIME: 118.765549 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.099083 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.029470 s ] [ CPU TIME: 118.786493 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.105576 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.045178 s ] [ CPU TIME: 119.912568 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.047120 s ] [ CPU TIME: 120.050483 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.048272 s ] [ CPU TIME: 120.134641 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.048928 s ] [ CPU TIME: 120.182529 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.049571 s ] [ CPU TIME: 120.228115 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.385017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.049894 s ] [ CPU TIME: 120.251606 s ] <<<<< ..
Energy of the guess = -150.055869054000
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -153.5295353160 -3.4736662620 0.2299224758 0.0000000000 1
2 -153.6252496941 -0.0957143781 0.0840535079 0.0000000000 2
3 -153.6457179950 -0.0204683009 0.0091378235 0.0000000000 3
4 -153.6462156374 -0.0004976424 0.0013501963 0.0000000000 4
5 -153.6462239582 -0.0000083208 0.0008792496 0.0000000000 5
6 -153.6462252088 -0.0000012507 0.0010006632 0.5000000000 0
7 -153.6462255188 -0.0000003100 0.0002568415 0.2500000000 1
8 -153.6462256834 -0.0000001646 0.0001748004 0.1250000000 0
9 -153.6462257537 -0.0000000703 0.0001038577 0.0625000000 1
10 -153.6462257766 -0.0000000229 0.0000528018 0.0312500000 0
11 -153.6462257825 -0.0000000058 0.0000239547 0.0156250000 1
12 -153.6462257837 -0.0000000012 0.0000101623 0.0078125000 0
13 -153.6462257839 -0.0000000002 0.0000041895 0.0039062500 1
14 -153.6462257840 -0.0000000000 0.0000017120 0.0019531250 0
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.107418 GB ] [ VIRT MEM : 5.385017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.052736 s ] [ CPU TIME: 252.658703 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2483677165
2 -11.2479170793
3 -11.2468017661
4 -11.2463486262
5 -1.1627511292
6 -0.9152664843
7 -0.8306437457
8 -0.7059744415
9 -0.7000124505
10 -0.5576512415
11 -0.5400608375
12 -0.4740103539
13 -0.4624020459
14 -0.2749995460
15 0.0643821995
16 0.0827756791
17 0.0850529145
18 0.0874757801
19 0.1019597655
20 0.1331429877
21 0.1402249997
22 0.1638476149
23 0.1644249616
24 0.1666738166
25 0.1720304901
26 0.1775587190
27 0.1977898143
28 0.2192150864
29 0.2517733191
30 0.2525201305
31 0.2904586095
32 0.3093548128
33 0.3307263801
34 0.3494967352
35 0.3931865099
36 0.4198062719
37 0.4296464579
38 0.4965783748
39 0.5231077287
40 0.7714473636
41 0.8017429743
42 0.8963371916
43 0.9043140893
44 0.9164275830
45 0.9236941198
46 0.9629728021
47 1.0009063971
48 1.0200746714
49 1.0568519995
50 1.0972768433
51 1.1040512351
52 1.1647064948
53 1.1848213654
54 1.2260152390
55 1.2510067006
56 1.3017527841
57 1.4389855177
58 1.4996078943
59 1.5393847237
60 1.5540236587
61 1.6452620131
62 1.7984020391
63 1.8636766486
64 1.8869755146
65 1.9087871138
66 2.0448568801
67 2.2135746769
68 2.3371046495
69 2.3380746979
70 2.4020198105
71 2.5864681995
72 2.6393666640
73 2.7240007371
74 2.7786932038
75 2.8228288406
76 2.9004741015
77 2.9861870497
78 3.0900971850
79 3.3073572670
80 3.4000349414
======== ================
.. >>>>> [ RES MEM : 0.107788 GB ] [ VIRT MEM : 5.559341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.056260 s ] [ CPU TIME: 252.892474 s ] <<<<< ..
* SCF energy -153.6462257839664
.. >>>>> [ RES MEM : 0.107845 GB ] [ VIRT MEM : 5.559341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.154052 s ] [ CPU TIME: 259.383482 s ] <<<<< ..
Wall time: 0:00:06

355
CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.cis.out Normal file
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@ -0,0 +1,355 @@
Date: 22/01/2021 14:25:33
===============
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://172.28.1.91:41279
[0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored
[0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported.
[0] MPI startup(): Similar variables:
I_MPI_EXTRA_FILESYSTEM
I_MPI_EXTRA_FILESYSTEM_FORCE
[0] MPI startup(): To check the list of supported variables, use the impi_info utility or refer to https://software.intel.com/en-us/mpi-library/documentation/get-started.
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.032562 GB ] [ VIRT MEM : 1.941227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031774 s ] [ CPU TIME: 0.077132 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.032562 GB ] [ VIRT MEM : 1.941227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042868 s ] [ CPU TIME: 0.077684 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.035942 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076575 s ] [ CPU TIME: 1.279084 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.035942 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084428 s ] [ CPU TIME: 1.671010 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.035942 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084969 s ] [ CPU TIME: 1.698798 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.035942 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089547 s ] [ CPU TIME: 1.927605 s ] <<<<< ..
* mo_num 80
Read mo_coef
* N_int 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036526 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115919 s ] [ CPU TIME: 3.121151 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036526 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116529 s ] [ CPU TIME: 3.157099 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.039604 GB ] [ VIRT MEM : 6.665180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.125591 s ] [ CPU TIME: 3.653755 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.039604 GB ] [ VIRT MEM : 6.665180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127517 s ] [ CPU TIME: 3.767226 s ] <<<<< ..
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.039604 GB ] [ VIRT MEM : 6.665180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.145882 s ] [ CPU TIME: 4.841852 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.039791 GB ] [ VIRT MEM : 6.665195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.160591 s ] [ CPU TIME: 5.675116 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.039833 GB ] [ VIRT MEM : 6.665195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.174549 s ] [ CPU TIME: 6.493898 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.039837 GB ] [ VIRT MEM : 6.665199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.178248 s ] [ CPU TIME: 6.696369 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.039867 GB ] [ VIRT MEM : 6.665199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.182269 s ] [ CPU TIME: 6.918021 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.040001 GB ] [ VIRT MEM : 6.665199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193048 s ] [ CPU TIME: 7.545480 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.040001 GB ] [ VIRT MEM : 6.665218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193711 s ] [ CPU TIME: 7.584554 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.041466 GB ] [ VIRT MEM : 6.809948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.379367 s ] [ CPU TIME: 17.312833 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.041618 GB ] [ VIRT MEM : 6.809948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.382702 s ] [ CPU TIME: 17.517575 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.041630 GB ] [ VIRT MEM : 6.809948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.385625 s ] [ CPU TIME: 17.696677 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.041634 GB ] [ VIRT MEM : 6.809948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.388107 s ] [ CPU TIME: 17.848495 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
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.0937938690186 MB
Number of AO integrals : 3172943
cpu time : 96.2247440000000 s
wall time : 1.68256902694702 s ( x 57.1891806273157 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.091736 GB ] [ VIRT MEM : 6.908676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.877890 s ] [ CPU TIME: 103.868641 s ] <<<<< ..
Buffers : 17.57608 MB / core
17.85714 % in 3.72288298606873 s 99.4299049377441 MB
Molecular integrals provided:
Size of MO map 99.4398422241211 MB
Number of MO integrals: 5250420
cpu time : 295.557074000000 s
wall time : 4.55846381187439 s ( x 64.8369903102226 )
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.067974 GB ] [ VIRT MEM : 9.655491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.722208 s ] [ CPU TIME: 419.764462 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.067974 GB ] [ VIRT MEM : 9.655491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.753619 s ] [ CPU TIME: 420.657911 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.071945 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.771650 s ] [ CPU TIME: 421.808044 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.071945 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.772793 s ] [ CPU TIME: 421.887606 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.071945 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.776114 s ] [ CPU TIME: 422.118118 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.072124 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.781674 s ] [ CPU TIME: 422.501260 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.072124 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.785162 s ] [ CPU TIME: 422.744480 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.072124 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.786587 s ] [ CPU TIME: 422.843126 s ] <<<<< ..
!!!!!!!! WARNING !!!!!!!!!
Within the 1 determinants selected
and the 4 states requested
We did not find any state with S^2 values close to 0.000000000000000E+000
We will then set the first N_states eigenvectors of the H matrix
as the CI_eigenvectors
You should consider more states and maybe ask for s2_eig to be .True. or just
enlarge the CI space
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.072575 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.787730 s ] [ CPU TIME: 422.914879 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.072575 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.788001 s ] [ CPU TIME: 422.934271 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ RES MEM : 1.072575 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.788278 s ] [ CPU TIME: 422.953674 s ] <<<<< ..
* Energy of state 1 -153.6427352065515
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.072575 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.789440 s ] [ CPU TIME: 423.033479 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 76
Active MOs:
5 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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.108173 GB ] [ VIRT MEM : 9.763859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.828604 s ] [ CPU TIME: 425.735170 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.108421 GB ] [ VIRT MEM : 9.768345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.829696 s ] [ CPU TIME: 425.813013 s ] <<<<< ..
* Number of occupation patterns 661
.. >>>>> [ RES MEM : 1.115768 GB ] [ VIRT MEM : 9.775818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.853433 s ] [ CPU TIME: 427.499299 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.115768 GB ] [ VIRT MEM : 9.775818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.854281 s ] [ CPU TIME: 427.560732 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.116920 GB ] [ VIRT MEM : 9.775864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.855223 s ] [ CPU TIME: 427.619777 s ] <<<<< ..
* Number of unique beta determinants 661
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.117615 GB ] [ VIRT MEM : 9.778862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.861598 s ] [ CPU TIME: 428.043029 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of unique alpha determinants 661
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.117615 GB ] [ VIRT MEM : 9.781860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.871760 s ] [ CPU TIME: 428.762272 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.117615 GB ] [ VIRT MEM : 9.781860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.872044 s ] [ CPU TIME: 428.783279 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1321
* Number of threads for diagonalization 72
* Memory(Gb) 0.3829188644886017E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6427381750 0.000002 0.347E-02 -153.5622108453 0.999964 0.212E+02
2 -153.6461904755 0.000001 0.288E-03 -153.6124669296 1.997406 0.364E-01
3 -153.6464852816 0.000001 0.543E-04 -153.6308840394 1.999810 0.117E-02
4 -153.6465750410 0.000000 0.886E-05 -153.6322801698 1.999972 0.104E-03
5 -153.6465868463 0.000000 0.125E-05 -153.6324419035 1.999993 0.158E-04
6 -153.6465885865 0.000000 0.249E-06 -153.6324604345 1.999999 0.266E-05
7 -153.6465889252 0.000000 0.320E-07 -153.6324641096 2.000000 0.937E-06
8 -153.6465889665 0.000000 0.471E-08 -153.6324656375 2.000000 0.212E-06
9 -153.6465889728 0.000000 0.942E-09 -153.6324659367 2.000000 0.522E-07
10 -153.6465889741 0.000000 0.196E-09 -153.6324660165 2.000000 0.160E-07
11 -153.6465889744 0.000000 0.551E-10 -153.6324660410 2.000000 0.484E-08
12 -153.6465889745 0.000000 0.106E-10 -153.6324660467 2.000000 0.594E-09
13 -153.6465889745 0.000000 0.239E-11 -153.6324660476 2.000000 0.104E-09
14 -153.6465889745 0.000000 0.746E-12 -153.6324660478 2.000000 0.293E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.124821 GB ] [ VIRT MEM : 9.840004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.459375 s ] [ CPU TIME: 470.479965 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.124821 GB ] [ VIRT MEM : 9.840004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.459697 s ] [ CPU TIME: 470.504646 s ] <<<<< ..
* Energy of state 1 -153.6465889744689
* S^2 of state 1 0.6977626726161369E-11
* Energy of state 2 -153.6324660477605
* S^2 of state 2 1.999999983669542
N_det = 1321
******************************
Energies of the states:
1 -153.646588974469
2 -153.632466047761
******************************
Excitation energies
2 1.412292670835313E-002
* Saved determinants 1321
Wall time: 0:00:10

5
CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.fc.out Normal file
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@ -0,0 +1,5 @@
Core : (1, 2, 3, 4)
Inactive
Active : (5, 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)
Virtual
Deleted

3464
CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.fci.out Normal file
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File diff suppressed because it is too large Load Diff

208
CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.natorb.out Normal file
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@ -0,0 +1,208 @@
Date: 22/01/2021 14:23:35
===============
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 : CBD_D2h
Task server running : tcp://172.28.1.91:41279
[0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored
[0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported.
[0] MPI startup(): Similar variables:
I_MPI_EXTRA_FILESYSTEM
I_MPI_EXTRA_FILESYSTEM_FORCE
[0] MPI startup(): To check the list of supported variables, use the impi_info utility or refer to https://software.intel.com/en-us/mpi-library/documentation/get-started.
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065742 s ] [ CPU TIME: 0.079863 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073730 s ] [ CPU TIME: 0.080335 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081674 s ] [ CPU TIME: 0.081423 s ] <<<<< ..
* mo_num 80
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096034 s ] [ CPU TIME: 0.082599 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.034687 GB ] [ VIRT MEM : 6.660378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.196120 s ] [ CPU TIME: 2.542712 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034687 GB ] [ VIRT MEM : 6.660378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.236401 s ] [ CPU TIME: 5.039289 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 8474589
* Dimension of the psi arrays 8474589
* N_int 2
Read psi_det
* Number of unique beta determinants 738294
* Number of unique alpha determinants 738294
Read psi_coef 8474589 2
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.130863 GB ] [ VIRT MEM : 9.041393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.861744 s ] [ CPU TIME: 2251.020271 s ] <<<<< ..
* Number of active MOs 76
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
Core, Inactive and Active MOs:
1 2 3 4 5 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
.. >>>>> [ RES MEM : 2.130890 GB ] [ VIRT MEM : 9.041393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.880793 s ] [ CPU TIME: 2252.370087 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9852778054 9.9852778054
6 1.9818144213 11.9670922267
7 1.9803535479 13.9474457745
8 1.9779682677 15.9254140423
9 1.9765159052 17.9019299474
10 1.9718384837 19.8737684311
11 1.9640865338 21.8378549649
12 1.9638512189 23.8017061838
13 1.9317463501 25.7334525339
14 1.4438100973 27.1772626312
15 0.5401020240 27.7173646553
16 0.0558462583 27.7732109136
17 0.0263884065 27.7995993201
18 0.0205393132 27.8201386333
19 0.0164875923 27.8366262256
20 0.0152086736 27.8518348992
21 0.0151913100 27.8670262092
22 0.0137870301 27.8808132393
23 0.0129716707 27.8937849100
24 0.0097002637 27.9034851737
25 0.0075037280 27.9109889017
26 0.0066874674 27.9176763691
27 0.0061456139 27.9238219831
28 0.0061264947 27.9299484778
29 0.0059388600 27.9358873378
30 0.0058521933 27.9417395311
31 0.0052604926 27.9470000237
32 0.0046514170 27.9516514407
33 0.0045605753 27.9562120160
34 0.0036910345 27.9599030505
35 0.0030628323 27.9629658828
36 0.0029559343 27.9659218171
37 0.0028353753 27.9687571924
38 0.0024627253 27.9712199178
39 0.0024430419 27.9736629597
40 0.0022164026 27.9758793623
41 0.0021266183 27.9780059806
42 0.0019196919 27.9799256725
43 0.0016017417 27.9815274142
44 0.0015700473 27.9830974615
45 0.0015400426 27.9846375042
46 0.0014314695 27.9860689736
47 0.0012948877 27.9873638613
48 0.0012415567 27.9886054181
49 0.0010793132 27.9896847313
50 0.0010367665 27.9907214978
51 0.0009435349 27.9916650327
52 0.0009201056 27.9925851382
53 0.0008543925 27.9934395307
54 0.0008348054 27.9942743361
55 0.0007010940 27.9949754300
56 0.0005249130 27.9955003430
57 0.0004658710 27.9959662140
58 0.0004562156 27.9964224296
59 0.0003845697 27.9968069994
60 0.0003521797 27.9971591791
61 0.0003392181 27.9974983972
62 0.0002905211 27.9977889182
63 0.0002733797 27.9980622979
64 0.0002579176 27.9983202155
65 0.0002417198 27.9985619352
66 0.0002227127 27.9987846479
67 0.0002083205 27.9989929684
68 0.0001974819 27.9991904503
69 0.0001286443 27.9993190946
70 0.0001239951 27.9994430897
71 0.0001000465 27.9995431362
72 0.0000925386 27.9996356748
73 0.0000783782 27.9997140530
74 0.0000630319 27.9997770849
75 0.0000619616 27.9998390466
76 0.0000580257 27.9998970723
77 0.0000510490 27.9999481213
78 0.0000206184 27.9999687397
79 0.0000196417 27.9999883814
80 0.0000116186 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.134777 GB ] [ VIRT MEM : 9.131481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.903670 s ] [ CPU TIME: 2253.987977 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.134777 GB ] [ VIRT MEM : 9.131481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.904583 s ] [ CPU TIME: 2254.052780 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:01:58

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Date: 22/01/2021 09:07:08
===============
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://172.28.1.91:41279
[0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored
[0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported.
[0] MPI startup(): Similar variables:
I_MPI_EXTRA_FILESYSTEM
I_MPI_EXTRA_FILESYSTEM_FORCE
[0] MPI startup(): To check the list of supported variables, use the impi_info utility or refer to https://software.intel.com/en-us/mpi-library/documentation/get-started.
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.032547 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001126 s ] [ CPU TIME: 0.117773 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.032547 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.020788 s ] [ CPU TIME: 0.118602 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.032547 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031496 s ] [ CPU TIME: 0.119270 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.032738 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037477 s ] [ CPU TIME: 0.120134 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.032738 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037940 s ] [ CPU TIME: 0.120471 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034622 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056160 s ] [ CPU TIME: 0.182381 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034718 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063637 s ] [ CPU TIME: 0.590425 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034740 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071791 s ] [ CPU TIME: 1.105958 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034740 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074444 s ] [ CPU TIME: 1.272625 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.034885 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078130 s ] [ CPU TIME: 1.511903 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034885 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088078 s ] [ CPU TIME: 2.173696 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.034916 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090674 s ] [ CPU TIME: 2.346740 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093412 s ] [ CPU TIME: 2.529171 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095777 s ] [ CPU TIME: 2.686320 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 : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098485 s ] [ CPU TIME: 2.869803 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103128 s ] [ CPU TIME: 3.175822 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.035145 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104376 s ] [ CPU TIME: 3.259814 s ] <<<<< ..
* mo_num 80
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.205428 s ] [ CPU TIME: 10.079351 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.206047 s ] [ CPU TIME: 10.122190 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.206621 s ] [ CPU TIME: 10.162920 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.237025 s ] [ CPU TIME: 12.255116 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.038486 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.238207 s ] [ CPU TIME: 12.338028 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.038486 GB ] [ VIRT MEM : 6.751877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.238906 s ] [ CPU TIME: 12.387105 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 36.0937938690186 MB
Number of AO integrals : 3172943
cpu time : 100.159715000000 s
wall time : 1.71869206428528 s ( x 58.2767076670315 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.107960 GB ] [ VIRT MEM : 7.016972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.983335 s ] [ CPU TIME: 114.337691 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.112827 GB ] [ VIRT MEM : 7.119823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.987980 s ] [ CPU TIME: 114.654167 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.112827 GB ] [ VIRT MEM : 7.119823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.988367 s ] [ CPU TIME: 114.682304 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.115204 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.080839 s ] [ CPU TIME: 120.751556 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.115204 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.081135 s ] [ CPU TIME: 120.772889 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.121948 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.101516 s ] [ CPU TIME: 122.215938 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.121960 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.103386 s ] [ CPU TIME: 122.347306 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.104463 s ] [ CPU TIME: 122.424113 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.105059 s ] [ CPU TIME: 122.466257 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.105637 s ] [ CPU TIME: 122.507567 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.123898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.105995 s ] [ CPU TIME: 122.531887 s ] <<<<< ..
Energy of the guess = -150.055869054000
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -153.5295353160 -3.4736662620 0.2299224758 0.0000000000 1
2 -153.6252496941 -0.0957143781 0.0840535079 0.0000000000 2
3 -153.6457179950 -0.0204683009 0.0091378235 0.0000000000 3
4 -153.6462156374 -0.0004976424 0.0013501963 0.0000000000 4
5 -153.6462239582 -0.0000083208 0.0008792496 0.0000000000 5
6 -153.6462252088 -0.0000012507 0.0010006632 0.5000000000 0
7 -153.6462255188 -0.0000003100 0.0002568415 0.2500000000 1
8 -153.6462256834 -0.0000001646 0.0001748004 0.1250000000 0
9 -153.6462257537 -0.0000000703 0.0001038577 0.0625000000 1
10 -153.6462257766 -0.0000000229 0.0000528018 0.0312500000 0
11 -153.6462257825 -0.0000000058 0.0000239547 0.0156250000 1
12 -153.6462257837 -0.0000000012 0.0000101623 0.0078125000 0
13 -153.6462257839 -0.0000000002 0.0000041895 0.0039062500 1
14 -153.6462257840 -0.0000000000 0.0000017120 0.0019531250 0
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.123539 GB ] [ VIRT MEM : 7.123898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.166191 s ] [ CPU TIME: 245.125457 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2483677165
2 -11.2479170793
3 -11.2468017661
4 -11.2463486262
5 -1.1627511292
6 -0.9152664843
7 -0.8306437457
8 -0.7059744415
9 -0.7000124505
10 -0.5576512415
11 -0.5400608375
12 -0.4740103539
13 -0.4624020459
14 -0.2749995460
15 0.0643821995
16 0.0827756791
17 0.0850529145
18 0.0874757801
19 0.1019597655
20 0.1331429877
21 0.1402249997
22 0.1638476149
23 0.1644249616
24 0.1666738166
25 0.1720304901
26 0.1775587190
27 0.1977898143
28 0.2192150864
29 0.2517733191
30 0.2525201305
31 0.2904586098
32 0.3093548128
33 0.3307263801
34 0.3494967352
35 0.3931865099
36 0.4198062719
37 0.4296464579
38 0.4965783748
39 0.5231077287
40 0.7714473636
41 0.8017429743
42 0.8963371916
43 0.9043140893
44 0.9164275830
45 0.9236941198
46 0.9629728021
47 1.0009063971
48 1.0200746714
49 1.0568519995
50 1.0972768433
51 1.1040512351
52 1.1647064948
53 1.1848213654
54 1.2260152390
55 1.2510067006
56 1.3017527841
57 1.4389855177
58 1.4996078943
59 1.5393847237
60 1.5540236587
61 1.6452620131
62 1.7984020391
63 1.8636766486
64 1.8869755146
65 1.9087871138
66 2.0448568801
67 2.2135746769
68 2.3371046495
69 2.3380746979
70 2.4020198105
71 2.5864681995
72 2.6393666640
73 2.7240007371
74 2.7786932038
75 2.8228288406
76 2.9004741015
77 2.9861870498
78 3.0900971850
79 3.3073572670
80 3.4000349414
======== ================
.. >>>>> [ RES MEM : 0.123871 GB ] [ VIRT MEM : 7.298222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.169585 s ] [ CPU TIME: 245.357249 s ] <<<<< ..
* SCF energy -153.6462257839661
.. >>>>> [ RES MEM : 0.123962 GB ] [ VIRT MEM : 7.298222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.254560 s ] [ CPU TIME: 250.898837 s ] <<<<< ..
Wall time: 0:00:09

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Date: 14/02/2021 17:22:31
===============
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_D4h
Task server running : tcp://172.28.0.139:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054974 s ] [ CPU TIME: 0.030201 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064225 s ] [ CPU TIME: 0.030739 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.021492 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130968 s ] [ CPU TIME: 2.678165 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.021492 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139105 s ] [ CPU TIME: 3.059705 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021492 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139772 s ] [ CPU TIME: 3.091017 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021492 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.143407 s ] [ CPU TIME: 3.261126 s ] <<<<< ..
* mo_num 80
Read mo_coef
* N_int 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022060 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167077 s ] [ CPU TIME: 4.195175 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022060 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167657 s ] [ CPU TIME: 4.225825 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.025131 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.176588 s ] [ CPU TIME: 4.667012 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025131 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.178050 s ] [ CPU TIME: 4.743604 s ] <<<<< ..
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025131 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.208146 s ] [ CPU TIME: 6.305602 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.025341 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.225481 s ] [ CPU TIME: 7.178548 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025383 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.250968 s ] [ CPU TIME: 8.542308 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.025394 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.254687 s ] [ CPU TIME: 8.731180 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.025417 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258850 s ] [ CPU TIME: 8.939250 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.025558 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.263986 s ] [ CPU TIME: 9.210891 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.025558 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.264578 s ] [ CPU TIME: 9.243720 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.027035 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.375889 s ] [ CPU TIME: 14.291611 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.027203 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.378449 s ] [ CPU TIME: 14.435638 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.027214 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.380939 s ] [ CPU TIME: 14.575549 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.027218 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.382940 s ] [ CPU TIME: 14.688462 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.3832054138184 MB
Number of AO integrals : 3212443
cpu time : 79.0989800000000 s
wall time : 1.47493505477905 s ( x 53.6287884295008 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.076313 GB ] [ VIRT MEM : 5.170460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.741618 s ] [ CPU TIME: 88.482511 s ] <<<<< ..
Buffers : 17.57608 MB / core
82.14286 % in 3.73062515258789 s 99.5242614746094 MB
Molecular integrals provided:
Size of MO map 99.5242996215820 MB
Number of MO integrals: 5250411
cpu time : 297.651578000000 s
wall time : 4.50259399414062 s ( x 66.1066883639395 )
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.101437 GB ] [ VIRT MEM : 7.739166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.565043 s ] [ CPU TIME: 407.874677 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.101437 GB ] [ VIRT MEM : 7.739166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.600022 s ] [ CPU TIME: 408.434803 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.102982 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.614657 s ] [ CPU TIME: 409.340149 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.102982 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.615568 s ] [ CPU TIME: 409.400827 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.103207 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.618993 s ] [ CPU TIME: 409.628753 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.103207 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.626708 s ] [ CPU TIME: 410.144415 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.103401 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.630200 s ] [ CPU TIME: 410.381118 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.103401 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.631633 s ] [ CPU TIME: 410.477650 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.104279 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.632841 s ] [ CPU TIME: 410.554428 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.104279 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.633113 s ] [ CPU TIME: 410.573849 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ RES MEM : 1.104279 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.633388 s ] [ CPU TIME: 410.593168 s ] <<<<< ..
* Energy of state 1 -153.5950977684925
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.104279 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.634430 s ] [ CPU TIME: 410.664674 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 76
Active MOs:
5 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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.156796 GB ] [ VIRT MEM : 7.866348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.679837 s ] [ CPU TIME: 413.792223 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.157040 GB ] [ VIRT MEM : 7.871574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.681006 s ] [ CPU TIME: 413.874967 s ] <<<<< ..
* Number of occupation patterns 661
.. >>>>> [ RES MEM : 1.164700 GB ] [ VIRT MEM : 7.879787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.695047 s ] [ CPU TIME: 414.859767 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.164700 GB ] [ VIRT MEM : 7.879787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.696097 s ] [ CPU TIME: 414.934011 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.164944 GB ] [ VIRT MEM : 7.879787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.697117 s ] [ CPU TIME: 414.999608 s ] <<<<< ..
* Number of unique beta determinants 661
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.165180 GB ] [ VIRT MEM : 7.882786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.703482 s ] [ CPU TIME: 415.400083 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of unique alpha determinants 661
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.165180 GB ] [ VIRT MEM : 7.885784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.712958 s ] [ CPU TIME: 416.064037 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.165180 GB ] [ VIRT MEM : 7.885784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.713233 s ] [ CPU TIME: 416.084109 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 1321
* Number of threads for diagonalization 72
* Memory(Gb) 0.3829188644886017E-02
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.5950986770 0.000000 0.550E-02 -153.5613921749 0.000000 0.339E-01 -153.6474680502 1.999999 0.248E-01
2 -153.5994223339 0.000000 0.282E-03 -153.5801711637 0.000000 0.154E-02 -152.3272517402 0.000109 0.902E+03
3 -153.5997454587 0.000000 0.305E-04 -153.5814880212 0.000000 0.101E-03 -152.9657391913 0.001721 0.329E+02
4 -153.5998049447 0.000000 0.590E-05 -153.5816980586 0.000000 0.409E-04 -153.1974086628 0.010589 0.235E+01
5 -153.5998145851 0.000000 0.103E-05 -153.5817419834 0.000000 0.367E-05 -153.3541230523 0.445914 0.121E+02
6 -153.5998158221 0.000000 0.184E-06 -153.5817474569 0.000000 0.857E-06 -153.3351016750 0.024151 0.276E+00
7 -153.5998160648 0.000000 0.316E-07 -153.5817491764 0.000000 0.237E-06 -153.3458685633 0.024602 0.103E+01
8 -153.5998161094 0.000000 0.633E-08 -153.5817494860 0.000000 0.437E-07 -153.3498443723 0.010185 0.130E+00
9 -153.5998161177 0.000000 0.165E-08 -153.5817495351 0.000000 0.815E-08 -153.3518501150 0.010648 0.449E-01
10 -153.5998161196 0.000000 0.354E-09 -153.5817495453 0.000000 0.166E-08 -153.3533068512 0.013015 0.196E-01
11 -153.5998161201 0.000000 0.594E-10 -153.5817495474 0.000000 0.313E-09 -153.3625373238 0.067645 0.343E-01
12 -153.5998161201 0.000000 0.830E-11 -153.5817495479 0.000000 0.634E-10 -153.3696247565 0.079053 0.295E-01
13 -153.5998161201 0.000000 0.219E-11 -153.5817495480 0.000000 0.137E-10 -153.3752064076 0.084896 0.223E-01
14 -153.5998161201 0.000000 0.997E-12 -153.5817495480 0.000000 0.432E-11 -153.3885805298 0.131956 0.729E-01
1 -153.5998161201 0.000000 0.994E-12 -153.5817495480 0.000000 0.432E-11 -153.3885805298 0.131956 0.729E-01
2 -153.5998161201 0.000000 0.321E-11 -153.5817495480 0.000000 0.608E-11 -153.4028575365 0.128008 0.721E-01
3 -153.5998161201 0.000000 0.250E-10 -153.5817495480 0.000000 0.772E-10 -153.4516045716 0.489514 0.684E+02
4 -153.5998161201 0.000000 0.842E-11 -153.5817495480 0.000000 0.146E-10 -153.4214483458 0.096909 0.252E+00
5 -153.5998161201 0.000000 0.428E-11 -153.5817495480 0.000000 0.564E-11 -153.4287935209 0.095198 0.254E-01
6 -153.5998161201 0.000000 0.102E-11 -153.5817495480 0.000000 0.829E-12 -153.4337880011 0.093997 0.197E-01
7 -153.5998161201 0.000000 0.118E-12 -153.5817495480 0.000000 0.158E-12 -153.4374713140 0.094766 0.589E-02
8 -153.5998161201 0.000000 0.232E-14 -153.5817495480 0.000000 0.889E-14 -153.4401551916 0.089912 0.944E-01
9 -153.5998161201 0.000000 0.156E-14 -153.5817495480 0.000000 0.437E-14 -153.4419511099 0.085518 0.351E-01
10 -153.5998161201 0.000000 0.218E-15 -153.5817495480 0.000000 0.710E-15 -153.4423552694 0.072886 0.796E-02
11 -153.5998161201 0.000000 0.201E-15 -153.5817495480 0.000000 0.712E-15 -153.4421000711 0.053340 0.217E-02
12 -153.5998161201 0.000000 0.185E-16 -153.5817495480 0.000000 0.789E-16 -153.4422282325 0.030925 0.283E+00
13 -153.5998161201 0.000000 0.963E-17 -153.5817495480 0.000000 0.558E-16 -153.4425549205 0.016804 0.220E+00
14 -153.5998161201 0.000000 0.244E-17 -153.5817495480 0.000000 0.167E-16 -153.4430064207 0.006652 0.103E+00
1 -153.5998161201 0.000000 0.245E-17 -153.5817495480 0.000000 0.166E-16 -153.4430064207 0.006652 0.103E+00
2 -153.5998161201 0.000000 0.792E-18 -153.5817495480 0.000000 0.363E-17 -153.4454805866 0.029364 0.483E+01
3 -153.5998161201 0.000000 0.373E-18 -153.5817495480 0.000000 0.452E-17 -153.4434664179 0.005839 0.246E-02
4 -153.5998161201 0.000000 0.509E-18 -153.5817495480 0.000000 0.183E-16 -153.4436070909 0.006034 0.304E-02
5 -153.5998161201 0.000000 0.102E-18 -153.5817495480 0.000000 0.383E-17 -153.4436052136 0.005696 0.361E-02
6 -153.5998161201 0.000000 0.140E-19 -153.5817495480 0.000000 0.249E-18 -153.4436122788 0.004270 0.401E-02
7 -153.5998161201 0.000000 0.102E-19 -153.5817495480 0.000000 0.307E-19 -153.4437224367 0.003029 0.198E-02
8 -153.5998161201 0.000000 0.202E-20 -153.5817495480 0.000000 0.884E-20 -153.4439254228 0.003049 0.102E+00
9 -153.5998161201 0.000000 0.477E-20 -153.5817495480 0.000000 0.721E-20 -153.4440014655 0.002396 0.285E-01
10 -153.5998161201 0.000000 0.122E-20 -153.5817495480 0.000000 0.725E-21 -153.4440439658 0.002104 0.257E-01
11 -153.5998161201 0.000000 0.422E-21 -153.5817495480 0.000000 0.601E-20 -153.4440731900 0.001700 0.397E-01
12 -153.5998161201 0.000000 0.103E-19 -153.5817495480 0.000000 0.499E-21 -153.4440773443 0.001099 0.553E-02
13 -153.5998161201 0.000000 0.164E-20 -153.5817495480 0.000000 0.145E-20 -153.4441209300 0.001056 0.539E-01
14 -153.5998161201 0.000000 0.313E-20 -153.5817495480 0.000000 0.133E-19 -153.4441121945 0.000461 0.561E-02
1 -153.5998161201 0.000000 0.302E-22 -153.5817495480 0.000000 0.501E-22 -153.4441121945 0.000461 0.561E-02
2 -153.5998161201 0.000000 0.314E-21 -153.5817495480 0.000000 0.266E-21 -153.4476389681 0.035964 0.716E+01
3 -153.5998161201 0.000000 0.361E-21 -153.5817495480 0.000000 0.707E-21 -153.4441300560 0.000454 0.452E-02
4 -153.5998161201 0.000000 0.458E-21 -153.5817495480 0.000000 0.158E-20 -153.4441318558 0.000330 0.742E-04
5 -153.5998161201 0.000000 0.661E-23 -153.5817495480 0.000000 0.135E-20 -153.4441371226 0.000254 0.203E-02
6 -153.5998161201 0.000000 0.204E-20 -153.5817495480 0.000000 0.867E-21 -153.4441394512 0.000172 0.131E-04
7 -153.5998161201 0.000000 0.204E-20 -153.5817495480 0.000000 0.210E-20 -153.4441433559 0.000132 0.195E-02
8 -153.5998161201 0.000000 0.515E-21 -153.5817495480 0.000000 0.126E-19 -153.4441463478 0.000097 0.241E-02
9 -153.5998161201 0.000000 0.116E-20 -153.5817495480 0.000000 0.584E-20 -153.4441490164 0.000062 0.234E-02
10 -153.5998161201 0.000000 0.207E-21 -153.5817495480 0.000000 0.249E-21 -153.4441506231 0.000039 0.640E-03
11 -153.5998161201 0.000000 0.243E-21 -153.5817495480 0.000000 0.712E-22 -153.4441521844 0.000030 0.399E-05
12 -153.5998161201 0.000000 0.676E-20 -153.5817495480 0.000000 0.709E-20 -153.4441540745 0.000025 0.124E-04
13 -153.5998161201 0.000000 0.401E-22 -153.5817495480 0.000000 0.244E-20 -153.4441570857 0.000021 0.245E-04
14 -153.5998161201 0.000000 0.114E-20 -153.5817495480 0.000000 0.926E-21 -153.4441609009 0.000019 0.175E-04
1 -153.5998161201 0.000000 0.320E-22 -153.5817495480 0.000000 0.790E-22 -153.4441609009 0.000019 0.175E-04
2 -153.5998161201 0.000000 0.135E-21 -153.5817495480 0.000000 0.358E-21 -153.4441668497 0.000060 0.940E-02
3 -153.5998161201 0.000000 0.385E-22 -153.5817495480 0.000000 0.202E-21 -153.4441628333 0.000012 0.145E-05
4 -153.5998161201 0.000000 0.651E-21 -153.5817495480 0.000000 0.529E-22 -153.4441633937 0.000011 0.196E-04
5 -153.5998161201 0.000000 0.173E-20 -153.5817495480 0.000000 0.138E-21 -153.4441636151 0.000010 0.619E-05
6 -153.5998161201 0.000000 0.656E-21 -153.5817495480 0.000000 0.151E-20 -153.4441638484 0.000006 0.111E-05
7 -153.5998161201 0.000000 0.225E-21 -153.5817495480 0.000000 0.300E-20 -153.4441643268 0.000005 0.193E-04
8 -153.5998161201 0.000000 0.663E-22 -153.5817495480 0.000000 0.666E-20 -153.4441647616 0.000004 0.144E-04
9 -153.5998161201 0.000000 0.651E-21 -153.5817495480 0.000000 0.298E-21 -153.4441653141 0.000004 0.326E-04
10 -153.5998161201 0.000000 0.283E-21 -153.5817495480 0.000000 0.350E-21 -153.4441658480 0.000004 0.402E-04
11 -153.5998161201 0.000000 0.301E-21 -153.5817495480 0.000000 0.917E-21 -153.4441663383 0.000004 0.272E-04
12 -153.5998161201 0.000000 0.253E-20 -153.5817495480 0.000000 0.409E-20 -153.4441667999 0.000005 0.587E-05
13 -153.5998161201 0.000000 0.139E-19 -153.5817495480 0.000000 0.233E-20 -153.4441671883 0.000005 0.136E-05
14 -153.5998161201 0.000000 0.706E-20 -153.5817495480 0.000000 0.140E-21 -153.4441675190 0.000005 0.129E-04
1 -153.5998161201 0.000000 0.268E-21 -153.5817495480 0.000000 0.368E-21 -153.4441675190 0.000005 0.129E-04
2 -153.5998161201 0.000000 0.322E-22 -153.5817495480 0.000000 0.246E-21 -153.4441702123 0.000030 0.519E-02
3 -153.5998161201 0.000000 0.357E-24 -153.5817495480 0.000000 0.150E-20 -153.4441678284 0.000006 0.313E-03
4 -153.5998161201 0.000000 0.802E-21 -153.5817495480 0.000000 0.953E-22 -153.4441677618 0.000003 0.127E-05
5 -153.5998161201 0.000000 0.202E-21 -153.5817495480 0.000000 0.163E-21 -153.4441678404 0.000003 0.262E-06
6 -153.5998161201 0.000000 0.233E-24 -153.5817495480 0.000000 0.445E-20 -153.4441678973 0.000002 0.159E-05
7 -153.5998161201 0.000000 0.189E-21 -153.5817495480 0.000000 0.190E-21 -153.4441679516 0.000001 0.116E-04
8 -153.5998161201 0.000000 0.689E-22 -153.5817495480 0.000000 0.532E-21 -153.4441680140 0.000001 0.410E-05
9 -153.5998161201 0.000000 0.166E-21 -153.5817495480 0.000000 0.176E-20 -153.4441680914 0.000001 0.363E-05
10 -153.5998161201 0.000000 0.155E-20 -153.5817495480 0.000000 0.661E-21 -153.4441681469 0.000001 0.373E-05
11 -153.5998161201 0.000000 0.256E-20 -153.5817495480 0.000000 0.308E-20 -153.4441681853 0.000001 0.156E-05
12 -153.5998161201 0.000000 0.345E-20 -153.5817495480 0.000000 0.269E-22 -153.4441682239 0.000001 0.277E-07
13 -153.5998161201 0.000000 0.639E-21 -153.5817495480 0.000000 0.713E-22 -153.4441682674 0.000000 0.182E-05
14 -153.5998161201 0.000000 0.646E-21 -153.5817495480 0.000000 0.223E-21 -153.4441683192 0.000000 0.337E-05
1 -153.5998161201 0.000000 0.806E-23 -153.5817495480 0.000000 0.164E-21 -153.4441683192 0.000000 0.337E-05
2 -153.5998161201 0.000000 0.497E-22 -153.5817495480 0.000000 0.400E-22 -153.4447470896 0.005792 0.119E+01
3 -153.5998161201 0.000000 0.494E-21 -153.5817495480 0.000000 0.272E-21 -153.4441683477 0.000000 0.416E-06
4 -153.5998161201 0.000000 0.269E-21 -153.5817495480 0.000000 0.863E-21 -153.4441683598 0.000000 0.589E-05
5 -153.5998161201 0.000000 0.213E-22 -153.5817495480 0.000000 0.815E-21 -153.4441683616 0.000000 0.193E-06
6 -153.5998161201 0.000000 0.438E-21 -153.5817495480 0.000000 0.298E-21 -153.4441683665 0.000000 0.520E-07
7 -153.5998161201 0.000000 0.143E-21 -153.5817495480 0.000000 0.158E-21 -153.4441683723 0.000000 0.213E-06
8 -153.5998161201 0.000000 0.320E-20 -153.5817495480 0.000000 0.128E-21 -153.4441683791 0.000000 0.340E-06
9 -153.5998161201 0.000000 0.182E-20 -153.5817495480 0.000000 0.282E-20 -153.4441683879 0.000000 0.122E-05
10 -153.5998161201 0.000000 0.373E-22 -153.5817495480 0.000000 0.781E-21 -153.4441683965 0.000000 0.134E-05
11 -153.5998161201 0.000000 0.181E-20 -153.5817495480 0.000000 0.114E-20 -153.4441684051 0.000000 0.652E-06
12 -153.5998161201 0.000000 0.588E-20 -153.5817495480 0.000000 0.194E-20 -153.4441684128 0.000000 0.148E-07
13 -153.5998161201 0.000000 0.714E-20 -153.5817495480 0.000000 0.178E-21 -153.4441684191 0.000000 0.677E-07
14 -153.5998161201 0.000000 0.956E-22 -153.5817495480 0.000000 0.504E-20 -153.4441684242 0.000000 0.263E-06
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.175198 GB ] [ VIRT MEM : 7.902077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.034426 s ] [ CPU TIME: 580.247729 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.175198 GB ] [ VIRT MEM : 7.902077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.034997 s ] [ CPU TIME: 580.288682 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 8
* Number of determinants 1321
* Number of threads for diagonalization 72
* Memory(Gb) 0.5944125354290009E-02
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.5998161201 0.000000 0.141E-21 -153.5817495480 0.000000 0.157E-21 -153.4441684242 0.000000 0.263E-06
2 -153.5998161201 0.000000 0.937E-21 -153.5817495480 0.000000 0.654E-21 -153.4441685210 0.000001 0.194E-03
3 -153.5998161201 0.000000 0.189E-21 -153.5817495480 0.000000 0.278E-21 -153.4441684267 0.000000 0.448E-06
4 -153.5998161201 0.000000 0.789E-21 -153.5817495480 0.000000 0.110E-20 -153.4441684302 0.000000 0.515E-05
5 -153.5998161201 0.000000 0.114E-20 -153.5817495480 0.000000 0.792E-22 -153.4441684286 0.000000 0.270E-06
6 -153.5998161201 0.000000 0.623E-20 -153.5817495480 0.000000 0.147E-20 -153.4441684295 0.000000 0.878E-07
7 -153.5998161201 0.000000 0.462E-20 -153.5817495480 0.000000 0.904E-21 -153.4441684303 0.000000 0.425E-08
8 -153.5998161201 0.000000 0.836E-22 -153.5817495480 0.000000 0.673E-20 -153.4441684310 0.000000 0.106E-07
9 -153.5998161201 0.000000 0.215E-21 -153.5817495480 0.000000 0.969E-20 -153.4441684317 0.000000 0.214E-08
10 -153.5998161201 0.000000 0.346E-23 -153.5817495480 0.000000 0.153E-20 -153.4441684325 0.000000 0.258E-08
11 -153.5998161201 0.000000 0.824E-21 -153.5817495480 0.000000 0.744E-21 -153.4441684330 0.000000 0.103E-08
12 -153.5998161201 0.000000 0.609E-20 -153.5817495480 0.000000 0.731E-20 -153.4441684335 0.000000 0.382E-09
13 -153.5998161201 0.000000 0.984E-20 -153.5817495480 0.000000 0.449E-20 -153.4441684340 0.000000 0.320E-09
14 -153.5998161201 0.000000 0.163E-20 -153.5817495480 0.000000 0.151E-19 -153.4441684344 0.000000 0.284E-09
1 -153.5998161201 0.000000 0.305E-21 -153.5817495480 0.000000 0.583E-21 -153.4441684344 0.000000 0.284E-09
2 -153.5998161201 0.000000 0.269E-21 -153.5817495480 0.000000 0.526E-21 -153.4441684346 0.000000 0.244E-08
3 -153.5998161201 0.000000 0.296E-21 -153.5817495480 0.000000 0.322E-20 -153.4441684347 0.000000 0.238E-08
4 -153.5998161201 0.000000 0.419E-20 -153.5817495480 0.000000 0.396E-22 -153.4441684347 0.000000 0.239E-08
5 -153.5998161201 0.000000 0.156E-20 -153.5817495480 0.000000 0.313E-20 -153.4441684347 0.000000 0.143E-09
6 -153.5998161201 0.000000 0.626E-20 -153.5817495480 0.000000 0.313E-21 -153.4441684348 0.000000 0.155E-08
7 -153.5998161201 0.000000 0.123E-20 -153.5817495480 0.000000 0.469E-21 -153.4441684348 0.000000 0.901E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.179249 GB ] [ VIRT MEM : 7.903332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.478404 s ] [ CPU TIME: 611.689511 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.179249 GB ] [ VIRT MEM : 7.903332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.478747 s ] [ CPU TIME: 611.714401 s ] <<<<< ..
* Energy of state 1 -153.5998161201486
* S^2 of state 1 0.1594397291963604E-25
* Energy of state 2 -153.5817495479938
* S^2 of state 2 0.3151638799710718E-24
* Energy of state 3 -153.4441684347645
* S^2 of state 3 0.1875923923333371E-09
N_det = 1321
******************************
Energies of the states:
1 -153.599816120149
2 -153.581749547994
3 -153.444168434765
******************************
Excitation energies
2 1.806657215482232E-002
3 0.155647685384025
* Saved determinants 1321
Wall time: 0:00:12

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Core : (1, 2, 3, 4)
Inactive
Active : (5, 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)
Virtual
Deleted

5156
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Date: 14/02/2021 17:17:13
===============
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_D4h
Task server running : tcp://172.28.0.139:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.021928 s ] [ CPU TIME: 0.031445 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031960 s ] [ CPU TIME: 0.031977 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048841 s ] [ CPU TIME: 0.033163 s ] <<<<< ..
* mo_num 80
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.062490 s ] [ CPU TIME: 0.034173 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127242 s ] [ CPU TIME: 2.762797 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.149589 s ] [ CPU TIME: 4.012127 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 19731377
* Dimension of the psi arrays 19731377
* N_int 2
Read psi_det
* Number of unique beta determinants 1388458
* Number of unique alpha determinants 1388458
Read psi_coef 19731377 3
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 5.631477 GB ] [ VIRT MEM : 10.613834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.887221 s ] [ CPU TIME: 6797.956222 s ] <<<<< ..
* Number of active MOs 76
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
Core, Inactive and Active MOs:
1 2 3 4 5 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
.. >>>>> [ RES MEM : 5.631554 GB ] [ VIRT MEM : 10.613834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.904424 s ] [ CPU TIME: 6799.175688 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9849087642 9.9849087642
6 1.9803655774 11.9652743416
7 1.9803383812 13.9456127228
8 1.9773428970 15.9229556198
9 1.9755255260 17.8984811458
10 1.9667651700 19.8652463159
11 1.9666331817 21.8318794975
12 1.9619881381 23.7938676357
13 1.9236726057 25.7175402413
14 0.9938152915 26.7113555328
15 0.9914528155 27.7028083482
16 0.0577274611 27.7605358093
17 0.0219608483 27.7824966577
18 0.0219216806 27.8044183383
19 0.0203336993 27.8247520375
20 0.0179240718 27.8426761093
21 0.0154545788 27.8581306881
22 0.0137093344 27.8718400225
23 0.0136929370 27.8855329595
24 0.0100132889 27.8955462485
25 0.0087194754 27.9042657239
26 0.0073865881 27.9116523119
27 0.0072833379 27.9189356498
28 0.0070999125 27.9260355623
29 0.0063959952 27.9324315575
30 0.0056474719 27.9380790294
31 0.0051608884 27.9432399178
32 0.0051490619 27.9483889797
33 0.0050041336 27.9533931133
34 0.0042242786 27.9576173919
35 0.0033880018 27.9610053938
36 0.0033854394 27.9643908331
37 0.0024989719 27.9668898051
38 0.0024549438 27.9693447489
39 0.0024527509 27.9717974998
40 0.0023131568 27.9741106565
41 0.0023107516 27.9764214081
42 0.0022975745 27.9787189826
43 0.0017062875 27.9804252701
44 0.0016616413 27.9820869114
45 0.0013901003 27.9834770117
46 0.0013503293 27.9848273410
47 0.0012396310 27.9860669720
48 0.0011941906 27.9872611626
49 0.0011851555 27.9884463181
50 0.0010591941 27.9895055122
51 0.0010171627 27.9905226748
52 0.0009461932 27.9914688680
53 0.0009430577 27.9924119257
54 0.0009379705 27.9933498962
55 0.0007332267 27.9940831229
56 0.0006882171 27.9947713400
57 0.0005302387 27.9953015787
58 0.0004732773 27.9957748560
59 0.0004098007 27.9961846567
60 0.0004054825 27.9965901392
61 0.0004025437 27.9969926829
62 0.0003587069 27.9973513898
63 0.0003125444 27.9976639342
64 0.0003086493 27.9979725835
65 0.0002884134 27.9982609970
66 0.0002795036 27.9985405005
67 0.0002636326 27.9988041331
68 0.0002046085 27.9990087417
69 0.0001404533 27.9991491949
70 0.0001362195 27.9992854144
71 0.0001346697 27.9994200841
72 0.0001143034 27.9995343875
73 0.0001040589 27.9996384465
74 0.0000771793 27.9997156258
75 0.0000763597 27.9997919855
76 0.0000756995 27.9998676850
77 0.0000462546 27.9999139396
78 0.0000437865 27.9999577261
79 0.0000265543 27.9999842804
80 0.0000157196 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 5.634544 GB ] [ VIRT MEM : 10.699963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.016364 s ] [ CPU TIME: 6807.103169 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 5.634544 GB ] [ VIRT MEM : 10.699963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.047662 s ] [ CPU TIME: 6809.320017 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:05:18

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Date: 13/02/2021 13:33:32
===============
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_D4h
Task server running : tcp://172.28.0.139:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000989 s ] [ CPU TIME: 0.062126 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027924 s ] [ CPU TIME: 0.062909 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029194 s ] [ CPU TIME: 0.063531 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031492 s ] [ CPU TIME: 0.064432 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031960 s ] [ CPU TIME: 0.064778 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098699 s ] [ CPU TIME: 0.190943 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109607 s ] [ CPU TIME: 0.838732 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.112777 s ] [ CPU TIME: 1.027520 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115658 s ] [ CPU TIME: 1.205666 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119158 s ] [ CPU TIME: 1.428994 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120948 s ] [ CPU TIME: 1.547601 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.123192 s ] [ CPU TIME: 1.695882 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.125668 s ] [ CPU TIME: 1.859417 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.128036 s ] [ CPU TIME: 2.014791 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130946 s ] [ CPU TIME: 2.208211 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135088 s ] [ CPU TIME: 2.476905 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.136346 s ] [ CPU TIME: 2.560345 s ] <<<<< ..
* mo_num 80
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022823 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.197610 s ] [ CPU TIME: 6.603146 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.022823 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.198243 s ] [ CPU TIME: 6.645910 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022823 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200537 s ] [ CPU TIME: 6.799431 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022823 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.219479 s ] [ CPU TIME: 8.065892 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.023045 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.220529 s ] [ CPU TIME: 8.137057 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.023045 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.221163 s ] [ CPU TIME: 8.179894 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 36.3832054138184 MB
Number of AO integrals : 3212443
cpu time : 102.174372000000 s
wall time : 1.79201602935791 s ( x 57.0164386512824 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.093365 GB ] [ VIRT MEM : 5.275028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.038643 s ] [ CPU TIME: 112.126232 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.096367 GB ] [ VIRT MEM : 5.377880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.043504 s ] [ CPU TIME: 112.459980 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.096367 GB ] [ VIRT MEM : 5.377880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.043958 s ] [ CPU TIME: 112.492398 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.099159 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.151779 s ] [ CPU TIME: 119.729650 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.099159 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.152064 s ] [ CPU TIME: 119.750574 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.105049 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.174585 s ] [ CPU TIME: 121.345158 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.105049 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.177491 s ] [ CPU TIME: 121.550979 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.105072 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.178772 s ] [ CPU TIME: 121.641636 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.105072 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.179382 s ] [ CPU TIME: 121.684856 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.105072 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.180007 s ] [ CPU TIME: 121.728851 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.105072 GB ] [ VIRT MEM : 5.381973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.180340 s ] [ CPU TIME: 121.752713 s ] <<<<< ..
Energy of the guess = -150.111176227304
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -153.4998910476 -3.3887148203 0.1885847211 0.0000000000 1
2 -153.5764342184 -0.0765431708 0.0754236032 0.0000000000 2
3 -153.5919287296 -0.0154945112 0.0101020268 0.0000000000 3
4 -153.5930484359 -0.0011197063 0.0088740730 0.0000000000 4
5 -153.5935144557 -0.0004660198 0.0094651673 0.0000000000 5
6 -153.5943048936 -0.0007904379 0.0088523171 0.0000000000 6
7 -153.5938404329 0.0004644607 0.0089353279 0.0000000000 0
8 -153.5942505491 -0.0004101162 0.0093352524 0.0000000000 1
9 -153.5946524553 -0.0004019061 0.0089781230 0.0000000000 0
10 -153.5950431675 -0.0003907122 0.0089372907 0.0000000000 1
11 -153.5954197925 -0.0003766250 0.0086527590 0.0000000000 0
12 -153.5957793163 -0.0003595238 0.0084457427 0.0000000000 1
13 -153.5961195357 -0.0003402194 0.0081488533 0.0000000000 0
14 -153.5964387916 -0.0003192559 0.0078651816 0.0000000000 1
15 -153.5967361026 -0.0002973110 0.0075463840 0.0000000000 0
16 -153.5970110339 -0.0002749313 0.0072279806 0.0000000000 1
17 -153.5990835808 -0.0020725469 0.0049920738 0.0000000000 2
18 -153.5991717214 -0.0000881406 0.0055244235 0.5000000000 0
19 -153.5992153051 -0.0000435837 0.0033564660 0.2500000000 1
20 -153.5992427732 -0.0000274682 0.0024298243 0.1250000000 0
21 -153.5992623420 -0.0000195688 0.0019079859 0.0625000000 1
22 -153.5992776134 -0.0000152714 0.0017843920 0.0312500000 0
23 -153.5992906228 -0.0000130094 0.0016534904 0.0156250000 1
24 -153.5993023195 -0.0000116967 0.0015306293 0.0078125000 0
25 -153.5993129033 -0.0000105837 0.0014194734 0.0039062500 1
26 -153.5993223774 -0.0000094742 0.0013198331 0.0019531250 0
27 -153.5993307719 -0.0000083945 0.0012295939 0.0009765625 1
28 -153.5993381618 -0.0000073899 0.0011470981 0.0004882812 0
29 -153.5993446436 -0.0000064818 0.0010709825 0.0002441406 1
30 -153.5993503179 -0.0000056743 0.0010003863 0.0001220703 0
31 -153.5993552801 -0.0000049622 0.0009346637 0.0000610352 1
32 -153.5993894981 -0.0000342180 0.0000435085 0.0000305176 2
33 -153.5993895029 -0.0000000048 0.0000506611 0.5000000000 0
34 -153.5993895056 -0.0000000027 0.0000267894 0.2500000000 1
35 -153.5993895072 -0.0000000016 0.0000193202 0.1250000000 0
36 -153.5993895082 -0.0000000010 0.0000129005 0.0625000000 1
37 -153.5993895089 -0.0000000007 0.0000117690 0.0312500000 0
38 -153.5993895095 -0.0000000006 0.0000107262 0.0156250000 1
39 -153.5993895100 -0.0000000005 0.0000098282 0.0078125000 0
40 -153.5993895104 -0.0000000004 0.0000090625 0.0039062500 1
41 -153.5993895108 -0.0000000004 0.0000083993 0.0019531250 0
42 -153.5993895111 -0.0000000003 0.0000078109 0.0009765625 1
43 -153.5993895114 -0.0000000003 0.0000072789 0.0004882812 0
44 -153.5993895117 -0.0000000003 0.0000067912 0.0002441406 1
45 -153.5993895119 -0.0000000002 0.0000063403 0.0001220703 0
46 -153.5993895121 -0.0000000002 0.0000059216 0.0000610352 1
47 -153.5993895123 -0.0000000002 0.0000055315 0.0000305176 0
48 -153.5993895124 -0.0000000002 0.0000051677 0.0000152588 1
49 -153.5993895126 -0.0000000001 0.0000048281 0.0000076294 0
50 -153.5993895127 -0.0000000001 0.0000045109 0.0000038147 1
51 -153.5993895128 -0.0000000001 0.0000042147 0.0000019073 0
52 -153.5993895129 -0.0000000001 0.0000039379 0.0000009537 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.107368 GB ] [ VIRT MEM : 5.381973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.521629 s ] [ CPU TIME: 669.134990 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2582129810
2 -11.2574245639
3 -11.2571932160
4 -11.2564069033
5 -1.1810993645
6 -0.8822357910
7 -0.8765085874
8 -0.7110169946
9 -0.7097069757
10 -0.5532126790
11 -0.5256075273
12 -0.5186928092
13 -0.4774933842
14 -0.2324523135
15 0.0308223274
16 0.0808021383
17 0.0855869639
18 0.0859007796
19 0.1015334131
20 0.1321082632
21 0.1395712691
22 0.1621307535
23 0.1688031825
24 0.1697767927
25 0.1699055327
26 0.1750246992
27 0.1806473526
28 0.2192981037
29 0.2496253766
30 0.2519490136
31 0.2897502635
32 0.3032290963
33 0.3457430699
34 0.3823558673
35 0.3908671034
36 0.4019257754
37 0.4489032315
38 0.4577708514
39 0.5239539216
40 0.7807133618
41 0.8095481360
42 0.8798444012
43 0.9198551773
44 0.9369595126
45 0.9396366953
46 0.9506154713
47 0.9540462886
48 0.9938006760
49 1.0279730232
50 1.0860991246
51 1.1282350615
52 1.1331850626
53 1.1544277187
54 1.2354162383
55 1.2492301154
56 1.2615740014
57 1.4862947661
58 1.4884987882
59 1.4897282261
60 1.5624843882
61 1.5828334402
62 1.8064649239
63 1.8095000149
64 1.8900276395
65 1.9029418510
66 2.1567140501
67 2.2903174590
68 2.2934629434
69 2.2966236169
70 2.4888396373
71 2.4947238048
72 2.6322453612
73 2.7388078729
74 2.7476784242
75 2.7483539892
76 2.9866339096
77 2.9898933050
78 2.9938804772
79 3.2835795787
80 3.4109894432
======== ================
.. >>>>> [ RES MEM : 0.107693 GB ] [ VIRT MEM : 5.556297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.525152 s ] [ CPU TIME: 669.370688 s ] <<<<< ..
* SCF energy -153.5993895128690
.. >>>>> [ RES MEM : 0.107803 GB ] [ VIRT MEM : 5.556297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.626392 s ] [ CPU TIME: 676.091915 s ] <<<<< ..
Wall time: 0:00:13

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CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.fc.out Normal file
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Core : (1, 2, 3, 4)
Inactive
Active : (5, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128)
Virtual
Deleted

5429
CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.fci.out Normal file
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Date: 18/03/2021 04:10:40
===============
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_D4h
Task server running : tcp://172.28.0.54:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046127 s ] [ CPU TIME: 0.032426 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064502 s ] [ CPU TIME: 0.032908 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080664 s ] [ CPU TIME: 0.033859 s ] <<<<< ..
* mo_num 128
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088821 s ] [ CPU TIME: 0.035120 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.190199 s ] [ CPU TIME: 3.573482 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.206909 s ] [ CPU TIME: 4.433315 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 13397106
* Dimension of the psi arrays 13397106
* N_int 2
Read psi_det
* Number of unique beta determinants 1253390
* Number of unique alpha determinants 1253390
Read psi_coef 13397106 2
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.661854 GB ] [ VIRT MEM : 8.646587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.661339 s ] [ CPU TIME: 4746.761860 s ] <<<<< ..
* Number of active MOs 124
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
Core, Inactive and Active MOs:
1 2 3 4 5 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 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128
.. >>>>> [ RES MEM : 3.662270 GB ] [ VIRT MEM : 8.646587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.676149 s ] [ CPU TIME: 4747.812043 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9848563192 9.9848563192
6 1.9792093917 11.9640657109
7 1.9788370649 13.9429027758
8 1.9753271601 15.9182299359
9 1.9742871820 17.8925171179
10 1.9657638279 19.8582809458
11 1.9657066303 21.8239875761
12 1.9612950007 23.7852825768
13 1.9320933897 25.7173759666
14 0.9965072529 26.7138832194
15 0.9878410915 27.7017243110
16 0.0444749807 27.7461992916
17 0.0219390135 27.7681383051
18 0.0215378270 27.7896761321
19 0.0210505734 27.8107267054
20 0.0169601754 27.8276868809
21 0.0149270141 27.8426138949
22 0.0125827045 27.8551965995
23 0.0125750720 27.8677716714
24 0.0093554834 27.8771271548
25 0.0081273934 27.8852545482
26 0.0077651870 27.8930197352
27 0.0073557327 27.9003754679
28 0.0072570823 27.9076325502
29 0.0071589661 27.9147915163
30 0.0069501484 27.9217416647
31 0.0069063451 27.9286480098
32 0.0052627273 27.9339107371
33 0.0052571034 27.9391678405
34 0.0049844270 27.9441522675
35 0.0042862996 27.9484385671
36 0.0042511212 27.9526896883
37 0.0029626014 27.9556522897
38 0.0029096219 27.9585619116
39 0.0028963066 27.9614582182
40 0.0026545957 27.9641128139
41 0.0026444087 27.9667572227
42 0.0025381602 27.9692953829
43 0.0022341713 27.9715295541
44 0.0018144809 27.9733440350
45 0.0016579317 27.9750019668
46 0.0015265300 27.9765284968
47 0.0015006459 27.9780291427
48 0.0013335518 27.9793626945
49 0.0013320999 27.9806947944
50 0.0011379845 27.9818327789
51 0.0010755274 27.9829083062
52 0.0009939055 27.9839022118
53 0.0008605183 27.9847627301
54 0.0008429672 27.9856056973
55 0.0008389494 27.9864446468
56 0.0007972518 27.9872418986
57 0.0007081517 27.9879500502
58 0.0006295725 27.9885796227
59 0.0005921178 27.9891717406
60 0.0005803677 27.9897521083
61 0.0005750315 27.9903271398
62 0.0005394709 27.9908666107
63 0.0004816051 27.9913482158
64 0.0004778378 27.9918260536
65 0.0004731870 27.9922992405
66 0.0004222176 27.9927214581
67 0.0003734999 27.9930949581
68 0.0003538849 27.9934488430
69 0.0003466877 27.9937955307
70 0.0003232497 27.9941187804
71 0.0003211692 27.9944399496
72 0.0003058028 27.9947457524
73 0.0003016106 27.9950473630
74 0.0002706267 27.9953179896
75 0.0002695784 27.9955875680
76 0.0002614066 27.9958489746
77 0.0002418752 27.9960908498
78 0.0001869772 27.9962778269
79 0.0001861608 27.9964639877
80 0.0001859224 27.9966499101
81 0.0001639748 27.9968138848
82 0.0001618541 27.9969757390
83 0.0001596158 27.9971353547
84 0.0001547489 27.9972901037
85 0.0001447764 27.9974348800
86 0.0001422003 27.9975770804
87 0.0001406074 27.9977176878
88 0.0001393536 27.9978570414
89 0.0001363949 27.9979934363
90 0.0001236263 27.9981170626
91 0.0001229363 27.9982399989
92 0.0001132131 27.9983532120
93 0.0001059830 27.9984591950
94 0.0000906626 27.9985498576
95 0.0000904991 27.9986403567
96 0.0000876280 27.9987279847
97 0.0000865990 27.9988145837
98 0.0000773519 27.9988919357
99 0.0000763829 27.9989683185
100 0.0000636699 27.9990319884
101 0.0000610298 27.9990930182
102 0.0000605157 27.9991535339
103 0.0000589103 27.9992124443
104 0.0000574463 27.9992698905
105 0.0000563299 27.9993262204
106 0.0000560770 27.9993822974
107 0.0000535151 27.9994358125
108 0.0000492588 27.9994850713
109 0.0000467325 27.9995318039
110 0.0000444051 27.9995762090
111 0.0000436478 27.9996198568
112 0.0000425219 27.9996623787
113 0.0000385650 27.9997009436
114 0.0000373515 27.9997382952
115 0.0000341941 27.9997724893
116 0.0000337379 27.9998062272
117 0.0000333583 27.9998395855
118 0.0000260721 27.9998656576
119 0.0000227586 27.9998884162
120 0.0000225165 27.9999109326
121 0.0000191359 27.9999300686
122 0.0000147190 27.9999447875
123 0.0000127409 27.9999575284
124 0.0000098463 27.9999673747
125 0.0000094818 27.9999768565
126 0.0000085899 27.9999854464
127 0.0000084009 27.9999938473
128 0.0000061527 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 3.665119 GB ] [ VIRT MEM : 8.736702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.706108 s ] [ CPU TIME: 4749.929611 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 3.665119 GB ] [ VIRT MEM : 8.736702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.707120 s ] [ CPU TIME: 4750.001327 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:03:12

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Date: 17/03/2021 09:01:51
===============
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_D4h
Task server running : tcp://172.28.0.54:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000986 s ] [ CPU TIME: 0.057289 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003860 s ] [ CPU TIME: 0.058106 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.006587 s ] [ CPU TIME: 0.058873 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009356 s ] [ CPU TIME: 0.059695 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009860 s ] [ CPU TIME: 0.060074 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034334 s ] [ CPU TIME: 0.125602 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019478 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045612 s ] [ CPU TIME: 0.735945 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051212 s ] [ CPU TIME: 1.028117 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055549 s ] [ CPU TIME: 1.276826 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069702 s ] [ CPU TIME: 2.127789 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073624 s ] [ CPU TIME: 2.363099 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076189 s ] [ CPU TIME: 2.517281 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078982 s ] [ CPU TIME: 2.685439 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081140 s ] [ CPU TIME: 2.814832 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087566 s ] [ CPU TIME: 3.211079 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096356 s ] [ CPU TIME: 3.754445 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.921974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097591 s ] [ CPU TIME: 3.831490 s ] <<<<< ..
* mo_num 128
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025806 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.160297 s ] [ CPU TIME: 7.715879 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.025806 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.160907 s ] [ CPU TIME: 7.754971 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025806 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.161475 s ] [ CPU TIME: 7.791314 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025806 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164448 s ] [ CPU TIME: 7.978470 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.026588 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167054 s ] [ CPU TIME: 8.144469 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.026588 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167712 s ] [ CPU TIME: 8.186723 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 244.073244094849 MB
Number of AO integrals : 21361963
cpu time : 413.615542000000 s
wall time : 7.16981291770935 s ( x 57.6884706403391 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.294621 GB ] [ VIRT MEM : 5.514229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.477860 s ] [ CPU TIME: 431.695501 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.298466 GB ] [ VIRT MEM : 5.641777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.486064 s ] [ CPU TIME: 432.265210 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.298466 GB ] [ VIRT MEM : 5.641777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.486430 s ] [ CPU TIME: 432.291670 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.304089 GB ] [ VIRT MEM : 5.641960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.639534 s ] [ CPU TIME: 441.768271 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.304089 GB ] [ VIRT MEM : 5.641960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.639807 s ] [ CPU TIME: 441.788380 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.309452 GB ] [ VIRT MEM : 5.641960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.733574 s ] [ CPU TIME: 448.493626 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.309490 GB ] [ VIRT MEM : 5.641960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.736978 s ] [ CPU TIME: 448.738039 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.309574 GB ] [ VIRT MEM : 5.641960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.738746 s ] [ CPU TIME: 448.864762 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.309574 GB ] [ VIRT MEM : 5.641960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.739449 s ] [ CPU TIME: 448.914521 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.309574 GB ] [ VIRT MEM : 5.641960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.740052 s ] [ CPU TIME: 448.957210 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.309574 GB ] [ VIRT MEM : 5.646103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.740413 s ] [ CPU TIME: 448.983186 s ] <<<<< ..
Energy of the guess = -142.325816850082
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -151.7983200165 -9.4725031664 0.6447105800 0.0000000000 1
2 -153.4292256510 -1.6309056345 0.1957574310 0.0000000000 2
3 -153.5964682461 -0.1672425952 0.0371153369 0.0000000000 3
4 -153.6039458547 -0.0074776086 0.0077797094 0.0000000000 4
5 -153.6042452633 -0.0002994086 0.0020757062 0.0000000000 5
6 -153.6042864661 -0.0000412028 0.0010967126 0.0000000000 6
7 -153.6042902833 -0.0000038172 0.0007322499 0.0000000000 7
8 -153.6042912631 -0.0000009797 0.0005401475 0.0000000000 8
9 -153.6042925576 -0.0000012945 0.0005758663 0.5000000000 0
10 -153.6042927172 -0.0000001596 0.0001342103 0.2500000000 1
11 -153.6042927816 -0.0000000645 0.0000878203 0.1250000000 0
12 -153.6042928064 -0.0000000248 0.0000493654 0.0625000000 1
13 -153.6042928141 -0.0000000076 0.0000251891 0.0312500000 0
14 -153.6042928160 -0.0000000019 0.0000119679 0.0156250000 1
15 -153.6042928164 -0.0000000004 0.0000055206 0.0078125000 0
16 -153.6042928164 -0.0000000001 0.0000025017 0.0039062500 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.314011 GB ] [ VIRT MEM : 5.646332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.850784 s ] [ CPU TIME: 783.863712 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.3277521967
2 -11.3277103498
3 -11.1971569516
4 -11.1971180913
5 -1.1828747245
6 -0.9053673607
7 -0.8590355086
8 -0.7533710113
9 -0.6671485747
10 -0.5573041824
11 -0.5427708019
12 -0.4995805016
13 -0.4801212064
14 -0.2229855399
15 0.0209000953
16 0.0361880767
17 0.0390619643
18 0.0469614629
19 0.0585325171
20 0.1176808891
21 0.1226705671
22 0.1305973384
23 0.1328276187
24 0.1400389387
25 0.1518236493
26 0.1532265952
27 0.1542488497
28 0.1594823594
29 0.1597097536
30 0.1760416469
31 0.1785517905
32 0.1921800213
33 0.2537209677
34 0.2601333687
35 0.2694866943
36 0.3122617205
37 0.3264168513
38 0.3356747112
39 0.3442573228
40 0.3787537312
41 0.3869412008
42 0.4000404540
43 0.4141318545
44 0.4368012471
45 0.4377674154
46 0.4398195731
47 0.4704325943
48 0.4733597160
49 0.4857624189
50 0.5274936168
51 0.5314977413
52 0.5478139700
53 0.5659241605
54 0.5800769752
55 0.5951575747
56 0.6258834981
57 0.6284464009
58 0.6397205196
59 0.6410796529
60 0.6560095081
61 0.6724331927
62 0.6778354433
63 0.6933083966
64 0.7073333192
65 0.7222289056
66 0.7498116388
67 0.7837692785
68 0.8405259727
69 0.8430778357
70 0.8461378106
71 0.8475727637
72 0.8765294699
73 0.9050655021
74 1.0211323837
75 1.0326698386
76 1.0417720806
77 1.0486912778
78 1.0863393712
79 1.0888773849
80 1.1100223908
81 1.1170740653
82 1.1908149335
83 1.2855259909
84 1.3052916517
85 1.3527430492
86 1.3862233108
87 1.4331017038
88 1.4722289373
89 1.4898444871
90 1.5162309286
91 1.5710408390
92 1.6202672905
93 1.6343663974
94 1.6473431491
95 1.7131201888
96 1.7149907595
97 1.7231292522
98 1.7352287778
99 1.7428806563
100 1.8386883975
101 1.8726706563
102 1.8868915429
103 1.8885929783
104 1.9242765320
105 2.0282278908
106 2.0318782895
107 2.0600039507
108 2.1298026105
109 2.2310258332
110 2.2533721510
111 2.2710146189
112 2.2962492555
113 2.3008413259
114 2.3039390469
115 2.3567971024
116 2.3812363235
117 2.6241546210
118 2.7172450600
119 2.7255353706
120 2.7585142994
121 2.7754424674
122 2.7944695193
123 2.8550998657
124 3.0269561023
125 3.4516456719
126 3.6370132866
127 3.6975323114
128 4.4380993034
======== ================
.. >>>>> [ RES MEM : 0.314327 GB ] [ VIRT MEM : 5.785053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.857308 s ] [ CPU TIME: 784.305679 s ] <<<<< ..
* SCF energy -153.6042928164433
.. >>>>> [ RES MEM : 0.314384 GB ] [ VIRT MEM : 5.785053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.022792 s ] [ CPU TIME: 794.546499 s ] <<<<< ..
Wall time: 0:00:15

351
CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.cis.out Normal file
View File

@ -0,0 +1,351 @@
Date: 09/02/2021 02:29:42
===============
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_D4h
Task server running : tcp://172.28.0.244:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031134 s ] [ CPU TIME: 0.028898 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045864 s ] [ CPU TIME: 0.029597 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100326 s ] [ CPU TIME: 2.406342 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.112270 s ] [ CPU TIME: 3.038246 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.112797 s ] [ CPU TIME: 3.066894 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115675 s ] [ CPU TIME: 3.219561 s ] <<<<< ..
* mo_num 128
Read mo_coef
* N_int 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021576 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164612 s ] [ CPU TIME: 5.227333 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021576 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.165207 s ] [ CPU TIME: 5.267211 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.024792 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.190208 s ] [ CPU TIME: 6.894395 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024792 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.191982 s ] [ CPU TIME: 7.011827 s ] <<<<< ..
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025017 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.234182 s ] [ CPU TIME: 9.873796 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.025494 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.259339 s ] [ CPU TIME: 11.540528 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025532 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.327483 s ] [ CPU TIME: 16.235525 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.025543 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.352496 s ] [ CPU TIME: 17.927565 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.025593 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.378493 s ] [ CPU TIME: 19.692129 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.025787 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.405455 s ] [ CPU TIME: 21.554139 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.025787 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.406061 s ] [ CPU TIME: 21.596395 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.027264 GB ] [ VIRT MEM : 5.089520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.593812 s ] [ CPU TIME: 31.709374 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.027405 GB ] [ VIRT MEM : 5.089520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.596743 s ] [ CPU TIME: 31.902829 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.027424 GB ] [ VIRT MEM : 5.089520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.599398 s ] [ CPU TIME: 32.078239 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.027428 GB ] [ VIRT MEM : 5.089520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.601799 s ] [ CPU TIME: 32.237198 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 244.073244094849 MB
Number of AO integrals : 21361963
cpu time : 435.153865000000 s
wall time : 7.51253700256348 s ( x 57.9236900732088 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.255127 GB ] [ VIRT MEM : 5.409119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.921250 s ] [ CPU TIME: 456.861105 s ] <<<<< ..
Buffers : 73.84235 MB / core
17.64706 % in 6.88402700424194 s 533.041679382324 MB
66.91177 % in 9.44789505004883 s 649.911167144775 MB
Molecular integrals provided:
Size of MO map 649.812824249268 MB
Number of MO integrals: 34031117
cpu time : 829.623166000000 s
wall time : 15.0532190799713 s ( x 55.1126746772612 )
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.544025 GB ] [ VIRT MEM : 8.751266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.301295 s ] [ CPU TIME: 1363.629280 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.544025 GB ] [ VIRT MEM : 8.751266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.334020 s ] [ CPU TIME: 1363.891306 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.367659 s ] [ CPU TIME: 1365.994221 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.368542 s ] [ CPU TIME: 1366.052252 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.374116 s ] [ CPU TIME: 1366.418035 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.390050 s ] [ CPU TIME: 1367.452307 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.397849 s ] [ CPU TIME: 1367.973372 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.399292 s ] [ CPU TIME: 1368.069009 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.546227 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.400606 s ] [ CPU TIME: 1368.149660 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.546227 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.400896 s ] [ CPU TIME: 1368.169067 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ RES MEM : 3.546227 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.401190 s ] [ CPU TIME: 1368.190156 s ] <<<<< ..
* Energy of state 1 -153.5965481609369
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.546227 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.402237 s ] [ CPU TIME: 1368.261263 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 124
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
* Number of inactive MOs 0
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.550972 GB ] [ VIRT MEM : 8.821972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.449192 s ] [ CPU TIME: 1371.485857 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.551216 GB ] [ VIRT MEM : 8.826458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.450535 s ] [ CPU TIME: 1371.579830 s ] <<<<< ..
* Number of occupation patterns 1141
.. >>>>> [ RES MEM : 3.557003 GB ] [ VIRT MEM : 8.833931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.463486 s ] [ CPU TIME: 1372.475313 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.557003 GB ] [ VIRT MEM : 8.833931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.464655 s ] [ CPU TIME: 1372.556902 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.557003 GB ] [ VIRT MEM : 8.833935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.465479 s ] [ CPU TIME: 1372.613879 s ] <<<<< ..
* Number of unique beta determinants 1141
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.557213 GB ] [ VIRT MEM : 8.836933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.469258 s ] [ CPU TIME: 1372.843495 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of unique alpha determinants 1141
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.557442 GB ] [ VIRT MEM : 8.839931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.479741 s ] [ CPU TIME: 1373.574949 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.557442 GB ] [ VIRT MEM : 8.839931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.480048 s ] [ CPU TIME: 1373.596620 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2281
* Number of threads for diagonalization 72
* Memory(Gb) 0.6520338356494904E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6280947262 0.009033 0.154E+01 -153.6399794136 1.490264 0.126E+01
2 -153.6418182300 0.000288 0.113E-01 -153.5839751473 0.003266 0.954E+00
3 -153.6433833917 0.000037 0.353E-03 -153.6041192900 0.000087 0.244E-02
4 -153.6435706855 0.000008 0.371E-04 -153.6053197176 0.000013 0.136E-03
5 -153.6436030082 0.000002 0.800E-05 -153.6054655482 0.000005 0.408E-04
6 -153.6436114929 0.000001 0.309E-05 -153.6055099911 0.000004 0.162E-04
7 -153.6436149613 0.000000 0.730E-06 -153.6055242244 0.000001 0.420E-05
8 -153.6436156717 0.000000 0.181E-06 -153.6055278011 0.000000 0.132E-05
9 -153.6436158508 0.000000 0.292E-07 -153.6055289772 0.000000 0.305E-06
10 -153.6436158824 0.000000 0.702E-08 -153.6055293219 0.000000 0.595E-07
11 -153.6436158899 0.000000 0.144E-08 -153.6055293858 0.000000 0.124E-07
12 -153.6436158917 0.000000 0.316E-09 -153.6055293992 0.000000 0.356E-08
13 -153.6436158921 0.000000 0.102E-09 -153.6055294032 0.000000 0.145E-08
14 -153.6436158922 0.000000 0.301E-10 -153.6055294047 0.000000 0.525E-09
1 -153.6436158922 0.000000 0.301E-10 -153.6055294047 0.000000 0.525E-09
2 -153.6436158922 0.000000 0.102E-10 -153.6055294051 0.000000 0.220E-09
3 -153.6436158922 0.000000 0.501E-11 -153.6055294053 0.000000 0.133E-09
4 -153.6436158922 0.000000 0.279E-11 -153.6055294055 0.000000 0.880E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.566509 GB ] [ VIRT MEM : 9.133022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.922583 s ] [ CPU TIME: 1456.112560 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.566193 GB ] [ VIRT MEM : 9.131813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.923041 s ] [ CPU TIME: 1456.146160 s ] <<<<< ..
* Energy of state 1 -153.6436158922138
* S^2 of state 1 0.1393746054866609E-10
* Energy of state 2 -153.6055294054759
* S^2 of state 2 0.4396685143384804E-09
N_det = 2281
******************************
Energies of the states:
1 -153.643615892214
2 -153.605529405476
******************************
Excitation energies
2 3.808648673785342E-002
* Saved determinants 2281
Wall time: 0:00:28

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CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.fc.out Normal file
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Core : (1, 2, 3, 4)
Inactive
Active : (5, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128)
Virtual
Deleted

3568
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Date: 09/02/2021 02:25:35
===============
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 : CBD_D4h
Task server running : tcp://172.28.0.244:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026517 s ] [ CPU TIME: 0.028927 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032247 s ] [ CPU TIME: 0.029336 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034314 s ] [ CPU TIME: 0.030152 s ] <<<<< ..
* mo_num 128
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043592 s ] [ CPU TIME: 0.031229 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109901 s ] [ CPU TIME: 1.971988 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124605 s ] [ CPU TIME: 2.852760 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 15369326
* Dimension of the psi arrays 15369326
* N_int 2
Read psi_det
* Number of unique beta determinants 1467965
* Number of unique alpha determinants 1467965
Read psi_coef 15369326 2
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.177341 GB ] [ VIRT MEM : 9.168064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242.653957 s ] [ CPU TIME: 5867.358412 s ] <<<<< ..
* Number of active MOs 124
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
Core, Inactive and Active MOs:
1 2 3 4 5 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 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128
.. >>>>> [ RES MEM : 4.177708 GB ] [ VIRT MEM : 9.168064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242.670044 s ] [ CPU TIME: 5868.499222 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9847055967 9.9847055967
6 1.9797449672 11.9644505638
7 1.9788374854 13.9432880493
8 1.9757773511 15.9190654003
9 1.9748485095 17.8939139098
10 1.9680271344 19.8619410441
11 1.9678401027 21.8297811468
12 1.9655641642 23.7953453110
13 1.9315739307 25.7269192417
14 1.4673906380 27.1943098797
15 0.5173074305 27.7116173102
16 0.0496305806 27.7612478908
17 0.0209223129 27.7821702037
18 0.0188357885 27.8010059922
19 0.0174417181 27.8184477103
20 0.0165660994 27.8350138097
21 0.0148663013 27.8498801109
22 0.0126064819 27.8624865929
23 0.0124505495 27.8749371424
24 0.0091669442 27.8841040866
25 0.0085477724 27.8926518590
26 0.0072017373 27.8998535962
27 0.0071001012 27.9069536975
28 0.0067418913 27.9136955888
29 0.0065934750 27.9202890638
30 0.0065915230 27.9268805868
31 0.0054758389 27.9323564257
32 0.0051429877 27.9374994134
33 0.0046723426 27.9421717561
34 0.0046105341 27.9467822902
35 0.0045268560 27.9513091462
36 0.0033263606 27.9546355069
37 0.0029122257 27.9575477326
38 0.0028688409 27.9604165734
39 0.0028319946 27.9632485680
40 0.0026902454 27.9659388134
41 0.0024843239 27.9684231374
42 0.0022694196 27.9706925569
43 0.0022307549 27.9729233118
44 0.0017610485 27.9746843603
45 0.0015600054 27.9762443657
46 0.0014873146 27.9777316803
47 0.0014790337 27.9792107141
48 0.0013659778 27.9805766919
49 0.0013075207 27.9818842126
50 0.0012093156 27.9830935282
51 0.0010044180 27.9840979462
52 0.0009775058 27.9850754520
53 0.0008974994 27.9859729514
54 0.0008344427 27.9868073941
55 0.0007856560 27.9875930501
56 0.0007840194 27.9883770695
57 0.0007080897 27.9890851592
58 0.0006390529 27.9897242121
59 0.0005310490 27.9902552611
60 0.0005277586 27.9907830197
61 0.0004823924 27.9912654121
62 0.0004784095 27.9917438216
63 0.0004743699 27.9922181915
64 0.0004699733 27.9926881648
65 0.0004551730 27.9931433377
66 0.0003767681 27.9935201059
67 0.0003566635 27.9938767694
68 0.0003370730 27.9942138424
69 0.0003188113 27.9945326537
70 0.0003165822 27.9948492359
71 0.0003013993 27.9951506351
72 0.0002861572 27.9954367923
73 0.0002826248 27.9957194171
74 0.0002692051 27.9959886222
75 0.0002517092 27.9962403314
76 0.0002430055 27.9964833368
77 0.0001779494 27.9966612862
78 0.0001751158 27.9968364020
79 0.0001674065 27.9970038085
80 0.0001671086 27.9971709171
81 0.0001587552 27.9973296723
82 0.0001582646 27.9974879369
83 0.0001368119 27.9976247488
84 0.0001367340 27.9977614828
85 0.0001349713 27.9978964541
86 0.0001232848 27.9980197389
87 0.0001188728 27.9981386117
88 0.0001164965 27.9982551082
89 0.0001078913 27.9983629995
90 0.0001057602 27.9984687597
91 0.0001053758 27.9985741355
92 0.0000966023 27.9986707378
93 0.0000933817 27.9987641195
94 0.0000890862 27.9988532057
95 0.0000735078 27.9989267135
96 0.0000683483 27.9989950618
97 0.0000619084 27.9990569702
98 0.0000606445 27.9991176147
99 0.0000583612 27.9991759759
100 0.0000547002 27.9992306762
101 0.0000491512 27.9992798274
102 0.0000490303 27.9993288577
103 0.0000488833 27.9993777410
104 0.0000467953 27.9994245363
105 0.0000449506 27.9994694868
106 0.0000431333 27.9995126201
107 0.0000372552 27.9995498753
108 0.0000355221 27.9995853974
109 0.0000350404 27.9996204377
110 0.0000343311 27.9996547688
111 0.0000331175 27.9996878863
112 0.0000324822 27.9997203685
113 0.0000317325 27.9997521010
114 0.0000314051 27.9997835061
115 0.0000285127 27.9998120188
116 0.0000284991 27.9998405179
117 0.0000275967 27.9998681147
118 0.0000232450 27.9998913597
119 0.0000175238 27.9999088835
120 0.0000155353 27.9999244188
121 0.0000150146 27.9999394334
122 0.0000130100 27.9999524434
123 0.0000098601 27.9999623034
124 0.0000083107 27.9999706141
125 0.0000079986 27.9999786127
126 0.0000075950 27.9999862077
127 0.0000073512 27.9999935589
128 0.0000064411 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 4.186993 GB ] [ VIRT MEM : 9.258179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242.697363 s ] [ CPU TIME: 5870.453330 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 4.186993 GB ] [ VIRT MEM : 9.258179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242.698181 s ] [ CPU TIME: 5870.512032 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:04:07

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Date: 08/02/2021 10:23:38
===============
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_D4h
Task server running : tcp://172.28.0.244:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001331 s ] [ CPU TIME: 0.059130 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047131 s ] [ CPU TIME: 0.060178 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049880 s ] [ CPU TIME: 0.060899 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053275 s ] [ CPU TIME: 0.061854 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053856 s ] [ CPU TIME: 0.062291 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121287 s ] [ CPU TIME: 1.535674 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.129165 s ] [ CPU TIME: 1.962782 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019573 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.133955 s ] [ CPU TIME: 2.231692 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.138136 s ] [ CPU TIME: 2.491639 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019779 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.143218 s ] [ CPU TIME: 2.815122 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019779 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.160066 s ] [ CPU TIME: 3.923959 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162508 s ] [ CPU TIME: 4.084418 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.165262 s ] [ CPU TIME: 4.265116 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167805 s ] [ CPU TIME: 4.431497 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.172570 s ] [ CPU TIME: 4.745206 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.020035 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179686 s ] [ CPU TIME: 5.219608 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.020283 GB ] [ VIRT MEM : 4.921974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.181226 s ] [ CPU TIME: 5.323310 s ] <<<<< ..
* mo_num 128
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025623 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.239422 s ] [ CPU TIME: 9.241913 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.025623 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.240029 s ] [ CPU TIME: 9.283731 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025623 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.240626 s ] [ CPU TIME: 9.323770 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025623 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.254205 s ] [ CPU TIME: 10.231538 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.026466 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.256732 s ] [ CPU TIME: 10.402744 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.026466 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.257501 s ] [ CPU TIME: 10.454883 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 244.073244094849 MB
Number of AO integrals : 21361963
cpu time : 439.331794000000 s
wall time : 7.52193903923035 s ( x 58.4067208878833 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.295918 GB ] [ VIRT MEM : 5.513142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.869249 s ] [ CPU TIME: 456.186537 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.298946 GB ] [ VIRT MEM : 5.640690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.877039 s ] [ CPU TIME: 456.729962 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.298946 GB ] [ VIRT MEM : 5.640690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.877404 s ] [ CPU TIME: 456.756564 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.304333 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.059943 s ] [ CPU TIME: 468.588873 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.304333 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.060214 s ] [ CPU TIME: 468.608995 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.309639 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.177330 s ] [ CPU TIME: 476.902443 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.309650 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.180750 s ] [ CPU TIME: 477.144857 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.309734 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.182609 s ] [ CPU TIME: 477.275736 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.309734 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.183203 s ] [ CPU TIME: 477.318557 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.309734 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.183861 s ] [ CPU TIME: 477.364587 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.309734 GB ] [ VIRT MEM : 5.646973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.184218 s ] [ CPU TIME: 477.390128 s ] <<<<< ..
Energy of the guess = -142.325816850082
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -151.7983200165 -9.4725031664 0.6447105800 0.0000000000 1
2 -153.4292256510 -1.6309056345 0.1957574310 0.0000000000 2
3 -153.5964682461 -0.1672425952 0.0371153369 0.0000000000 3
4 -153.6039458547 -0.0074776086 0.0077797094 0.0000000000 4
5 -153.6042452633 -0.0002994086 0.0020757062 0.0000000000 5
6 -153.6042864661 -0.0000412028 0.0010967126 0.0000000000 6
7 -153.6042902833 -0.0000038172 0.0007322499 0.0000000000 7
8 -153.6042912631 -0.0000009797 0.0005401475 0.0000000000 8
9 -153.6042925576 -0.0000012945 0.0005758663 0.5000000000 0
10 -153.6042927172 -0.0000001596 0.0001342103 0.2500000000 1
11 -153.6042927816 -0.0000000645 0.0000878203 0.1250000000 0
12 -153.6042928064 -0.0000000248 0.0000493654 0.0625000000 1
13 -153.6042928141 -0.0000000076 0.0000251891 0.0312500000 0
14 -153.6042928160 -0.0000000019 0.0000119679 0.0156250000 1
15 -153.6042928164 -0.0000000004 0.0000055206 0.0078125000 0
16 -153.6042928164 -0.0000000001 0.0000025017 0.0039062500 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.314053 GB ] [ VIRT MEM : 5.647202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.995602 s ] [ CPU TIME: 792.261892 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.3277521967
2 -11.3277103498
3 -11.1971569516
4 -11.1971180913
5 -1.1828747245
6 -0.9053673607
7 -0.8590355086
8 -0.7533710113
9 -0.6671485747
10 -0.5573041824
11 -0.5427708019
12 -0.4995805016
13 -0.4801212064
14 -0.2229855399
15 0.0209000953
16 0.0361880767
17 0.0390619643
18 0.0469614629
19 0.0585325171
20 0.1176808891
21 0.1226705671
22 0.1305973384
23 0.1328276187
24 0.1400389387
25 0.1518236493
26 0.1532265952
27 0.1542488497
28 0.1594823594
29 0.1597097537
30 0.1760416469
31 0.1785517906
32 0.1921800213
33 0.2537209677
34 0.2601333687
35 0.2694866943
36 0.3122617205
37 0.3264168513
38 0.3356747115
39 0.3442573228
40 0.3787537312
41 0.3869412008
42 0.4000404540
43 0.4141318545
44 0.4368012471
45 0.4377674154
46 0.4398195731
47 0.4704325943
48 0.4733597160
49 0.4857624189
50 0.5274936168
51 0.5314977413
52 0.5478139700
53 0.5659241605
54 0.5800769752
55 0.5951575747
56 0.6258834981
57 0.6284464009
58 0.6397205196
59 0.6410796529
60 0.6560095081
61 0.6724331927
62 0.6778354433
63 0.6933083966
64 0.7073333195
65 0.7222289056
66 0.7498116388
67 0.7837692785
68 0.8405259727
69 0.8430778357
70 0.8461378106
71 0.8475727637
72 0.8765294699
73 0.9050655021
74 1.0211323837
75 1.0326698384
76 1.0417720806
77 1.0486912778
78 1.0863393712
79 1.0888773849
80 1.1100223908
81 1.1170740653
82 1.1908149335
83 1.2855259909
84 1.3052916518
85 1.3527430492
86 1.3862233108
87 1.4331017038
88 1.4722289373
89 1.4898444871
90 1.5162309286
91 1.5710408390
92 1.6202672905
93 1.6343663974
94 1.6473431491
95 1.7131201888
96 1.7149907595
97 1.7231292516
98 1.7352287778
99 1.7428806563
100 1.8386883975
101 1.8726706563
102 1.8868915429
103 1.8885929783
104 1.9242765320
105 2.0282278908
106 2.0318782895
107 2.0600039507
108 2.1298026105
109 2.2310258332
110 2.2533721510
111 2.2710146189
112 2.2962492555
113 2.3008413259
114 2.3039390469
115 2.3567971024
116 2.3812363235
117 2.6241546210
118 2.7172450600
119 2.7255353706
120 2.7585142994
121 2.7754424674
122 2.7944695193
123 2.8550998657
124 3.0269561022
125 3.4516456719
126 3.6370132866
127 3.6975323114
128 4.4380993034
======== ================
.. >>>>> [ RES MEM : 0.314411 GB ] [ VIRT MEM : 5.785923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.002384 s ] [ CPU TIME: 792.729328 s ] <<<<< ..
* SCF energy -153.6042928164438
.. >>>>> [ RES MEM : 0.314510 GB ] [ VIRT MEM : 5.785923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.139901 s ] [ CPU TIME: 801.307460 s ] <<<<< ..
Wall time: 0:00:15

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Core : (1, 2, 3, 4)
Inactive
Active : (5, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128)
Virtual
Deleted

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Date: 01/03/2021 18:39:03
===============
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_D4h
Task server running : tcp://172.28.0.212:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014344 s ] [ CPU TIME: 0.033424 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023643 s ] [ CPU TIME: 0.034070 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044456 s ] [ CPU TIME: 0.035118 s ] <<<<< ..
* mo_num 128
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057972 s ] [ CPU TIME: 0.036141 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117274 s ] [ CPU TIME: 1.727123 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.134019 s ] [ CPU TIME: 2.729170 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 16883182
* Dimension of the psi arrays 16883182
* N_int 2
Read psi_det
* Number of unique beta determinants 1598935
* Number of unique alpha determinants 1598935
Read psi_coef 16883182 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.569538 GB ] [ VIRT MEM : 8.552437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.387907 s ] [ CPU TIME: 5347.631285 s ] <<<<< ..
* Number of active MOs 124
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
Core, Inactive and Active MOs:
1 2 3 4 5 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 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128
.. >>>>> [ RES MEM : 3.569580 GB ] [ VIRT MEM : 8.552437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.407496 s ] [ CPU TIME: 5349.020046 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9846686640 9.9846686640
6 1.9798346463 11.9645033102
7 1.9776390040 13.9421423142
8 1.9748531213 15.9169954356
9 1.9734894378 17.8904848734
10 1.9668396983 19.8573245717
11 1.9666279851 21.8239525568
12 1.9641923692 23.7881449260
13 1.9344402422 25.7225851681
14 1.9295564976 27.6521416658
15 0.0543190316 27.7064606974
16 0.0471759678 27.7536366652
17 0.0223345439 27.7759712091
18 0.0184412414 27.7944124505
19 0.0175964832 27.8120089337
20 0.0174655375 27.8294744712
21 0.0154579492 27.8449324204
22 0.0132664649 27.8581988853
23 0.0128242369 27.8710231221
24 0.0105445743 27.8815676964
25 0.0095264377 27.8910941341
26 0.0078391035 27.8989332376
27 0.0075048131 27.9064380507
28 0.0073153403 27.9137533910
29 0.0072371776 27.9209905686
30 0.0069612103 27.9279517789
31 0.0062320212 27.9341838001
32 0.0049640327 27.9391478329
33 0.0043656242 27.9435134571
34 0.0042060250 27.9477194821
35 0.0041510635 27.9518705456
36 0.0031429062 27.9550134518
37 0.0029934751 27.9580069269
38 0.0029113680 27.9609182949
39 0.0025737792 27.9634920741
40 0.0025496018 27.9660416759
41 0.0023314198 27.9683730957
42 0.0023140912 27.9706871869
43 0.0019707325 27.9726579194
44 0.0018318257 27.9744897452
45 0.0015214696 27.9760112147
46 0.0015007838 27.9775119985
47 0.0014410131 27.9789530116
48 0.0013147982 27.9802678097
49 0.0013020141 27.9815698238
50 0.0010257663 27.9825955900
51 0.0009737225 27.9835693125
52 0.0009324390 27.9845017515
53 0.0009210489 27.9854228004
54 0.0009054109 27.9863282113
55 0.0007786878 27.9871068991
56 0.0007441189 27.9878510179
57 0.0007286392 27.9885796571
58 0.0006962652 27.9892759224
59 0.0006086404 27.9898845628
60 0.0005598284 27.9904443912
61 0.0005296681 27.9909740593
62 0.0005054757 27.9914795350
63 0.0004927107 27.9919722457
64 0.0004771374 27.9924493831
65 0.0004592750 27.9929086581
66 0.0004053185 27.9933139766
67 0.0003998319 27.9937138085
68 0.0003266200 27.9940404286
69 0.0003257175 27.9943661460
70 0.0003200585 27.9946862046
71 0.0003096779 27.9949958825
72 0.0003076868 27.9953035693
73 0.0002981895 27.9956017588
74 0.0002603276 27.9958620864
75 0.0002277578 27.9960898442
76 0.0001933976 27.9962832417
77 0.0001738197 27.9964570615
78 0.0001734733 27.9966305348
79 0.0001689505 27.9967994852
80 0.0001688377 27.9969683229
81 0.0001674204 27.9971357433
82 0.0001585968 27.9972943401
83 0.0001510895 27.9974454296
84 0.0001480973 27.9975935269
85 0.0001326321 27.9977261590
86 0.0001231892 27.9978493482
87 0.0001183942 27.9979677424
88 0.0001153922 27.9980831346
89 0.0001129473 27.9981960818
90 0.0001091758 27.9983052576
91 0.0001064804 27.9984117381
92 0.0001013442 27.9985130823
93 0.0000953211 27.9986084033
94 0.0000888715 27.9986972749
95 0.0000879274 27.9987852023
96 0.0000858499 27.9988710522
97 0.0000808410 27.9989518932
98 0.0000690088 27.9990209020
99 0.0000682832 27.9990891852
100 0.0000637739 27.9991529591
101 0.0000610131 27.9992139722
102 0.0000579328 27.9992719050
103 0.0000564896 27.9993283946
104 0.0000526468 27.9993810414
105 0.0000512659 27.9994323073
106 0.0000492312 27.9994815385
107 0.0000452738 27.9995268123
108 0.0000436872 27.9995704995
109 0.0000427829 27.9996132824
110 0.0000413206 27.9996546030
111 0.0000398410 27.9996944440
112 0.0000357593 27.9997302033
113 0.0000342502 27.9997644535
114 0.0000339383 27.9997983918
115 0.0000322504 27.9998306422
116 0.0000261530 27.9998567952
117 0.0000257116 27.9998825068
118 0.0000246975 27.9999072043
119 0.0000206743 27.9999278786
120 0.0000146485 27.9999425271
121 0.0000130721 27.9999555992
122 0.0000107880 27.9999663872
123 0.0000076573 27.9999740445
124 0.0000069871 27.9999810316
125 0.0000058138 27.9999868453
126 0.0000057290 27.9999925744
127 0.0000040750 27.9999966493
128 0.0000033507 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 3.575687 GB ] [ VIRT MEM : 8.642551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.436948 s ] [ CPU TIME: 5351.104358 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 3.575687 GB ] [ VIRT MEM : 8.642551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.437784 s ] [ CPU TIME: 5351.163508 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:03:34

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Date: 01/03/2021 01:56:57
===============
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_D4h
Task server running : tcp://172.28.0.212:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001247 s ] [ CPU TIME: 0.062288 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029339 s ] [ CPU TIME: 0.063211 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045526 s ] [ CPU TIME: 0.064099 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061171 s ] [ CPU TIME: 0.065264 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061717 s ] [ CPU TIME: 0.065606 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.173308 s ] [ CPU TIME: 3.796958 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019466 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.182071 s ] [ CPU TIME: 4.176345 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019524 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.186105 s ] [ CPU TIME: 4.337071 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188862 s ] [ CPU TIME: 4.455932 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193857 s ] [ CPU TIME: 4.680518 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.209720 s ] [ CPU TIME: 5.393134 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.212219 s ] [ CPU TIME: 5.506066 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.214733 s ] [ CPU TIME: 5.619405 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.217180 s ] [ CPU TIME: 5.729635 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.228333 s ] [ CPU TIME: 6.246256 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.020000 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.242465 s ] [ CPU TIME: 6.928536 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.243781 s ] [ CPU TIME: 6.993787 s ] <<<<< ..
* mo_num 128
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.321189 s ] [ CPU TIME: 11.051611 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.321742 s ] [ CPU TIME: 11.081849 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.322266 s ] [ CPU TIME: 11.110634 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.352639 s ] [ CPU TIME: 12.747896 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.026520 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.354914 s ] [ CPU TIME: 12.874560 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.026520 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.355592 s ] [ CPU TIME: 12.912868 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 244.073244094849 MB
Number of AO integrals : 21361963
cpu time : 419.623571000000 s
wall time : 7.29554605484009 s ( x 57.5177742482496 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.295525 GB ] [ VIRT MEM : 5.517181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.788041 s ] [ CPU TIME: 442.050659 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.299850 GB ] [ VIRT MEM : 5.644730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.795091 s ] [ CPU TIME: 442.528794 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.299850 GB ] [ VIRT MEM : 5.644730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.795485 s ] [ CPU TIME: 442.557413 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.303295 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.977780 s ] [ CPU TIME: 454.213718 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.303295 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.978053 s ] [ CPU TIME: 454.234307 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.310055 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.058865 s ] [ CPU TIME: 460.037118 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.310097 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.062227 s ] [ CPU TIME: 460.278768 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.064172 s ] [ CPU TIME: 460.418074 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.064765 s ] [ CPU TIME: 460.460692 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.065333 s ] [ CPU TIME: 460.501457 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.649055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.065710 s ] [ CPU TIME: 460.527777 s ] <<<<< ..
Energy of the guess = -142.325816850081
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -151.7983200165 -9.4725031664 0.6447105800 0.0000000000 1
2 -153.4292256510 -1.6309056345 0.1957574309 0.0000000000 2
3 -153.5964682461 -0.1672425952 0.0371153369 0.0000000000 3
4 -153.6039458547 -0.0074776086 0.0077797094 0.0000000000 4
5 -153.6042452633 -0.0002994086 0.0020757062 0.0000000000 5
6 -153.6042864661 -0.0000412028 0.0010967126 0.0000000000 6
7 -153.6042902833 -0.0000038172 0.0007322499 0.0000000000 7
8 -153.6042912631 -0.0000009797 0.0005401475 0.0000000000 8
9 -153.6042925576 -0.0000012945 0.0005758663 0.5000000000 0
10 -153.6042927172 -0.0000001596 0.0001342103 0.2500000000 1
11 -153.6042927816 -0.0000000645 0.0000878203 0.1250000000 0
12 -153.6042928064 -0.0000000248 0.0000493654 0.0625000000 1
13 -153.6042928141 -0.0000000076 0.0000251891 0.0312500000 0
14 -153.6042928160 -0.0000000019 0.0000119679 0.0156250000 1
15 -153.6042928164 -0.0000000004 0.0000055206 0.0078125000 0
16 -153.6042928164 -0.0000000001 0.0000025017 0.0039062500 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.314621 GB ] [ VIRT MEM : 5.649284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.633093 s ] [ CPU TIME: 758.040020 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.3277521967
2 -11.3277103498
3 -11.1971569516
4 -11.1971180913
5 -1.1828747245
6 -0.9053673607
7 -0.8590355086
8 -0.7533710113
9 -0.6671485747
10 -0.5573041824
11 -0.5427708019
12 -0.4995805016
13 -0.4801212064
14 -0.2229855399
15 0.0209000953
16 0.0361880767
17 0.0390619643
18 0.0469614629
19 0.0585325171
20 0.1176808891
21 0.1226705671
22 0.1305973385
23 0.1328276187
24 0.1400389387
25 0.1518236493
26 0.1532265952
27 0.1542488497
28 0.1594823594
29 0.1597097535
30 0.1760416469
31 0.1785517905
32 0.1921800213
33 0.2537209678
34 0.2601333687
35 0.2694866943
36 0.3122617204
37 0.3264168513
38 0.3356747105
39 0.3442573228
40 0.3787537312
41 0.3869412008
42 0.4000404540
43 0.4141318545
44 0.4368012471
45 0.4377674154
46 0.4398195731
47 0.4704325943
48 0.4733597160
49 0.4857624189
50 0.5274936168
51 0.5314977413
52 0.5478139700
53 0.5659241605
54 0.5800769752
55 0.5951575747
56 0.6258834981
57 0.6284464009
58 0.6397205196
59 0.6410796529
60 0.6560095081
61 0.6724331927
62 0.6778354433
63 0.6933083966
64 0.7073333186
65 0.7222289056
66 0.7498116388
67 0.7837692785
68 0.8405259727
69 0.8430778357
70 0.8461378106
71 0.8475727637
72 0.8765294699
73 0.9050655021
74 1.0211323837
75 1.0326698385
76 1.0417720806
77 1.0486912778
78 1.0863393712
79 1.0888773850
80 1.1100223908
81 1.1170740653
82 1.1908149335
83 1.2855259909
84 1.3052916514
85 1.3527430492
86 1.3862233108
87 1.4331017038
88 1.4722289373
89 1.4898444871
90 1.5162309286
91 1.5710408390
92 1.6202672905
93 1.6343663974
94 1.6473431491
95 1.7131201888
96 1.7149907595
97 1.7231292521
98 1.7352287777
99 1.7428806563
100 1.8386883975
101 1.8726706563
102 1.8868915429
103 1.8885929783
104 1.9242765320
105 2.0282278908
106 2.0318782895
107 2.0600039507
108 2.1298026105
109 2.2310258332
110 2.2533721510
111 2.2710146189
112 2.2962492555
113 2.3008413259
114 2.3039390469
115 2.3567971024
116 2.3812363235
117 2.6241546210
118 2.7172450600
119 2.7255353705
120 2.7585142994
121 2.7754424674
122 2.7944695193
123 2.8550998657
124 3.0269561023
125 3.4516456718
126 3.6370132867
127 3.6975323113
128 4.4380993033
======== ================
.. >>>>> [ RES MEM : 0.314960 GB ] [ VIRT MEM : 5.789963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.640478 s ] [ CPU TIME: 758.547734 s ] <<<<< ..
* SCF energy -153.6042928164436
.. >>>>> [ RES MEM : 0.315079 GB ] [ VIRT MEM : 5.789963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.780276 s ] [ CPU TIME: 767.047738 s ] <<<<< ..
Wall time: 0:00:16

5
CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.fc.out Normal file
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Core : (1, 2, 3, 4)
Inactive
Active : (5, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128)
Virtual
Deleted

4115
CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.fci.out Normal file
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Date: 01/03/2021 23:23:44
===============
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_D4h
Task server running : tcp://172.28.1.33:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010973 s ] [ CPU TIME: 0.032485 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015513 s ] [ CPU TIME: 0.032957 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030047 s ] [ CPU TIME: 0.034111 s ] <<<<< ..
* mo_num 128
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038531 s ] [ CPU TIME: 0.035211 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085952 s ] [ CPU TIME: 1.610284 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.108592 s ] [ CPU TIME: 3.011012 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 13307548
* Dimension of the psi arrays 13307548
* N_int 2
Read psi_det
* Number of unique beta determinants 884128
* Number of unique alpha determinants 2249140
Read psi_coef 13307548 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.816223 GB ] [ VIRT MEM : 7.810257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.637108 s ] [ CPU TIME: 4529.585915 s ] <<<<< ..
* Number of active MOs 124
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
Core, Inactive and Active MOs:
1 2 3 4 5 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 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128
.. >>>>> [ RES MEM : 2.816246 GB ] [ VIRT MEM : 7.810257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.645174 s ] [ CPU TIME: 4530.015943 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9845267007 9.9845267007
6 1.9789782545 11.9635049552
7 1.9789484690 13.9424534243
8 1.9751283586 15.9175817829
9 1.9742901371 17.8918719200
10 1.9678932712 19.8597651911
11 1.9677358189 21.8275010100
12 1.9655987721 23.7930997821
13 1.9305186771 25.7236184592
14 0.9919314236 26.7155498828
15 0.9918962782 27.7074461610
16 0.0536273222 27.7610734832
17 0.0197816745 27.7808551577
18 0.0197697477 27.8006249054
19 0.0169575861 27.8175824915
20 0.0168217046 27.8344041961
21 0.0154601885 27.8498643847
22 0.0128914623 27.8627558470
23 0.0128893756 27.8756452226
24 0.0093057362 27.8849509588
25 0.0074269779 27.8923779367
26 0.0072626753 27.8996406120
27 0.0068510899 27.9064917020
28 0.0067568443 27.9132485463
29 0.0067062394 27.9199547857
30 0.0057178298 27.9256726154
31 0.0057037705 27.9313763860
32 0.0053143214 27.9366907074
33 0.0050792791 27.9417699864
34 0.0050787070 27.9468486935
35 0.0039080423 27.9507567358
36 0.0039026309 27.9546593666
37 0.0029259772 27.9575853438
38 0.0029222546 27.9605075985
39 0.0028251030 27.9633327015
40 0.0026497092 27.9659824107
41 0.0026481840 27.9686305947
42 0.0025279109 27.9711585056
43 0.0022757659 27.9734342715
44 0.0017924840 27.9752267555
45 0.0015230631 27.9767498186
46 0.0014650673 27.9782148859
47 0.0014633101 27.9796781960
48 0.0013789988 27.9810571949
49 0.0013760757 27.9824332706
50 0.0011892781 27.9836225487
51 0.0010914099 27.9847139586
52 0.0009749778 27.9856889364
53 0.0008553753 27.9865443117
54 0.0008540554 27.9873983670
55 0.0008474502 27.9882458172
56 0.0008225745 27.9890683918
57 0.0007267980 27.9897951897
58 0.0005860128 27.9903812025
59 0.0005850003 27.9909662028
60 0.0005329427 27.9914991455
61 0.0004814407 27.9919805863
62 0.0004789533 27.9924595396
63 0.0004779813 27.9929375209
64 0.0004525432 27.9933900640
65 0.0003621670 27.9937522311
66 0.0003434634 27.9940956945
67 0.0003430094 27.9944387039
68 0.0003390954 27.9947777993
69 0.0003036350 27.9950814343
70 0.0003022327 27.9953836671
71 0.0002946980 27.9956783650
72 0.0002730845 27.9959514495
73 0.0002715588 27.9962230083
74 0.0002520819 27.9964750902
75 0.0002059118 27.9966810021
76 0.0002055874 27.9968865895
77 0.0001659868 27.9970525763
78 0.0001605885 27.9972131648
79 0.0001566082 27.9973697730
80 0.0001542805 27.9975240535
81 0.0001422837 27.9976663372
82 0.0001416459 27.9978079831
83 0.0001297370 27.9979377201
84 0.0001261092 27.9980638293
85 0.0001254662 27.9981892955
86 0.0001154651 27.9983047606
87 0.0001151061 27.9984198668
88 0.0001031631 27.9985230299
89 0.0000930945 27.9986161244
90 0.0000925414 27.9987086659
91 0.0000916831 27.9988003489
92 0.0000826848 27.9988830337
93 0.0000751490 27.9989581828
94 0.0000643996 27.9990225824
95 0.0000600467 27.9990826291
96 0.0000586439 27.9991412730
97 0.0000580074 27.9991992804
98 0.0000573235 27.9992566038
99 0.0000517908 27.9993083946
100 0.0000507383 27.9993591330
101 0.0000455330 27.9994046660
102 0.0000454561 27.9994501221
103 0.0000421971 27.9994923191
104 0.0000420658 27.9995343850
105 0.0000418634 27.9995762483
106 0.0000352161 27.9996114645
107 0.0000334877 27.9996449521
108 0.0000332197 27.9996781718
109 0.0000314769 27.9997096487
110 0.0000293544 27.9997390032
111 0.0000290829 27.9997680861
112 0.0000285741 27.9997966602
113 0.0000231991 27.9998198593
114 0.0000229125 27.9998427718
115 0.0000227585 27.9998655303
116 0.0000198028 27.9998853331
117 0.0000191855 27.9999045186
118 0.0000186644 27.9999231831
119 0.0000170310 27.9999402141
120 0.0000113975 27.9999516116
121 0.0000111208 27.9999627324
122 0.0000110381 27.9999737705
123 0.0000062286 27.9999799990
124 0.0000046655 27.9999846645
125 0.0000045028 27.9999891673
126 0.0000044561 27.9999936234
127 0.0000035554 27.9999971788
128 0.0000028212 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.823784 GB ] [ VIRT MEM : 7.900372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.673400 s ] [ CPU TIME: 4532.011063 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.823784 GB ] [ VIRT MEM : 7.900372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.674215 s ] [ CPU TIME: 4532.068584 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:03:07

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Date: 01/03/2021 09:00:35
===============
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 : CBD_D4h
Task server running : tcp://172.28.1.33:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077088 s ] [ CPU TIME: 0.058523 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093276 s ] [ CPU TIME: 0.059354 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107061 s ] [ CPU TIME: 0.060027 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121105 s ] [ CPU TIME: 0.060926 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121606 s ] [ CPU TIME: 0.061290 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.156506 s ] [ CPU TIME: 1.371792 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.160679 s ] [ CPU TIME: 1.578504 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164346 s ] [ CPU TIME: 1.761816 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019524 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167321 s ] [ CPU TIME: 1.929610 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.170819 s ] [ CPU TIME: 2.138138 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.186294 s ] [ CPU TIME: 3.080584 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019756 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.202028 s ] [ CPU TIME: 4.039040 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.204672 s ] [ CPU TIME: 4.200658 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.206865 s ] [ CPU TIME: 4.333905 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.212668 s ] [ CPU TIME: 4.694612 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.019981 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.218920 s ] [ CPU TIME: 5.080307 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.220059 s ] [ CPU TIME: 5.151733 s ] <<<<< ..
* mo_num 128
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.337474 s ] [ CPU TIME: 12.633884 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.338025 s ] [ CPU TIME: 12.669978 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.338563 s ] [ CPU TIME: 12.705130 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.349391 s ] [ CPU TIME: 13.406901 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.026913 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.351873 s ] [ CPU TIME: 13.570975 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.026913 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.352544 s ] [ CPU TIME: 13.614935 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 244.073244094849 MB
Number of AO integrals : 21361963
cpu time : 430.017521000000 s
wall time : 7.33464384078979 s ( x 58.6282756646703 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.296089 GB ] [ VIRT MEM : 5.515297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.769752 s ] [ CPU TIME: 449.515852 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.299271 GB ] [ VIRT MEM : 5.642845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.779709 s ] [ CPU TIME: 450.217441 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.299271 GB ] [ VIRT MEM : 5.642845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.780687 s ] [ CPU TIME: 450.287370 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.303833 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.013828 s ] [ CPU TIME: 465.761794 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.303833 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.014111 s ] [ CPU TIME: 465.783088 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.310268 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.130154 s ] [ CPU TIME: 473.998670 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.310291 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.136368 s ] [ CPU TIME: 474.438592 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.139839 s ] [ CPU TIME: 474.684295 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.140466 s ] [ CPU TIME: 474.728579 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.141080 s ] [ CPU TIME: 474.772120 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.649128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.141472 s ] [ CPU TIME: 474.799520 s ] <<<<< ..
Energy of the guess = -142.345869903411
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -151.8548816750 -9.5090117716 0.7650104565 0.0000000000 1
2 -152.9000390760 -1.0451574010 0.3246789443 0.0000000000 2
3 -153.6312306077 -0.7311915317 0.0674788481 0.0000000000 3
4 -153.6591448596 -0.0279142519 0.0293009171 0.0000000000 4
5 -153.6637942039 -0.0046493443 0.0070710440 0.0000000000 5
6 -153.6641050760 -0.0003108721 0.0011266532 0.0000000000 6
7 -153.6641094266 -0.0000043506 0.0002153044 0.0000000000 7
8 -153.6641097633 -0.0000003367 0.0000993708 0.0000000000 8
9 -153.6641098098 -0.0000000465 0.0000165471 0.0000000000 9
10 -153.6641098108 -0.0000000010 0.0000041010 0.0000000000 10
11 -153.6641098109 -0.0000000001 0.0000012556 0.0000000000 11
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.315205 GB ] [ VIRT MEM : 5.649357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.573121 s ] [ CPU TIME: 764.070332 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2601640011
2 -11.2593068210
3 -11.2593065221
4 -11.2582545074
5 -1.2183347890
6 -0.9219099298
7 -0.9219098111
8 -0.7302572414
9 -0.7178903286
10 -0.6422463826
11 -0.5679123370
12 -0.5293157561
13 -0.5293156660
14 -0.0906670363
15 -0.0906668304
16 0.0389384682
17 0.0441903292
18 0.0441903383
19 0.0581729096
20 0.1253032879
21 0.1269445710
22 0.1344444601
23 0.1344444653
24 0.1470500391
25 0.1591054064
26 0.1591054980
27 0.1618357786
28 0.1624779407
29 0.1695545779
30 0.1695546030
31 0.1834978577
32 0.1924750765
33 0.2647639164
34 0.2647639257
35 0.3293832918
36 0.3373078708
37 0.3518928897
38 0.3518929278
39 0.3766096947
40 0.3878352807
41 0.4033905356
42 0.4251602827
43 0.4251603602
44 0.4254483771
45 0.4389991004
46 0.4674718606
47 0.4674719161
48 0.4902682078
49 0.5268103841
50 0.5363858619
51 0.5686897512
52 0.5686897617
53 0.5753804884
54 0.6072030907
55 0.6072031015
56 0.6442100759
57 0.6528453312
58 0.6590566572
59 0.6590567102
60 0.6824133707
61 0.6824134233
62 0.7059876061
63 0.7116690078
64 0.7163878439
65 0.7289348029
66 0.7781440702
67 0.7781441253
68 0.8520611168
69 0.8577656254
70 0.8853097909
71 0.8853098768
72 0.9033719988
73 0.9473956540
74 1.0422480733
75 1.0424365318
76 1.0424365709
77 1.1108631230
78 1.1108632070
79 1.1136565112
80 1.1136565688
81 1.1397043253
82 1.2108989044
83 1.2983066429
84 1.3094421249
85 1.3758188990
86 1.4152324271
87 1.4893264885
88 1.5053800191
89 1.5171816436
90 1.5171816902
91 1.5904715627
92 1.6467391522
93 1.6557193776
94 1.6557194437
95 1.7342749205
96 1.7345131615
97 1.7508570352
98 1.7678738490
99 1.7678739494
100 1.8871304128
101 1.8871305199
102 1.9212867020
103 1.9212867417
104 1.9525216023
105 2.0485976715
106 2.0554439830
107 2.0554440243
108 2.1372462420
109 2.2636615410
110 2.2905612719
111 2.2905613905
112 2.3101858851
113 2.3266602424
114 2.3525246749
115 2.3525248324
116 2.3950240114
117 2.6420188208
118 2.7439165381
119 2.7572330440
120 2.7572331057
121 2.7798655003
122 2.8410342674
123 2.8410344233
124 3.0385533833
125 3.4668562169
126 3.6866333024
127 3.6866334719
128 4.4534440988
======== ================
.. >>>>> [ RES MEM : 0.315567 GB ] [ VIRT MEM : 5.788078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.581078 s ] [ CPU TIME: 764.615061 s ] <<<<< ..
* SCF energy -153.6641098108791
.. >>>>> [ RES MEM : 0.315666 GB ] [ VIRT MEM : 5.788078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.759924 s ] [ CPU TIME: 776.042355 s ] <<<<< ..
Wall time: 0:00:22

436
CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.cis.out Normal file
View File

@ -0,0 +1,436 @@
Date: 15/03/2021 05:15:46
===============
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_D4h
Task server running : tcp://172.28.0.226:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037088 s ] [ CPU TIME: 0.028618 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041148 s ] [ CPU TIME: 0.029163 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.191205 s ] [ CPU TIME: 9.030185 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207877 s ] [ CPU TIME: 10.193628 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.208491 s ] [ CPU TIME: 10.237827 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.212000 s ] [ CPU TIME: 10.481852 s ] <<<<< ..
* mo_num 276
Read mo_coef
* N_int 5
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025093 GB ] [ VIRT MEM : 4.930679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.403673 s ] [ CPU TIME: 16.207205 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025093 GB ] [ VIRT MEM : 4.930679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.404280 s ] [ CPU TIME: 16.249071 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.032673 GB ] [ VIRT MEM : 4.938137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.416959 s ] [ CPU TIME: 17.064014 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.032673 GB ] [ VIRT MEM : 4.938137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.419317 s ] [ CPU TIME: 17.227000 s ] <<<<< ..
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.038174 GB ] [ VIRT MEM : 4.976791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.457960 s ] [ CPU TIME: 19.873485 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.047668 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.518669 s ] [ CPU TIME: 23.961515 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.047726 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.546709 s ] [ CPU TIME: 25.876795 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.047741 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.554034 s ] [ CPU TIME: 26.258400 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.047859 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.561673 s ] [ CPU TIME: 26.653920 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.048107 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.567344 s ] [ CPU TIME: 27.032856 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.048107 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.568000 s ] [ CPU TIME: 27.078815 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.049591 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.796518 s ] [ CPU TIME: 41.066787 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.049759 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.799665 s ] [ CPU TIME: 41.268829 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.049782 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.802516 s ] [ CPU TIME: 41.453653 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.049786 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.805054 s ] [ CPU TIME: 41.620881 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7401.05234909058 MB
Number of AO integrals : 625474990
cpu time : 7867.01345300000 s
wall time : 125.620419025421 s ( x 62.6252763207866 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.378021 GB ] [ VIRT MEM : 12.853275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.191416 s ] [ CPU TIME: 7894.174400 s ] <<<<< ..
Buffers : 527.9827 MB / core
21.25000 % in 136.930716037750 s 13362.4805107117 MB
41.87500 % in 246.932252168655 s 13382.5132789612 MB
65.31250 % in 341.154186010361 s 13382.5212707520 MB
86.25000 % in 429.414591073990 s 13382.5273551941 MB
Molecular integrals provided:
Size of MO map 13382.5284805298 MB
Number of MO integrals: 730632651
cpu time : 31953.3202910000 s
wall time : 480.263677835464 s ( x 66.5328688503215 )
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 23.962166 GB ] [ VIRT MEM : 32.011414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.453981 s ] [ CPU TIME: 39943.688485 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 23.962166 GB ] [ VIRT MEM : 32.011414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.484968 s ] [ CPU TIME: 39943.689320 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 23.963326 GB ] [ VIRT MEM : 32.077633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.565916 s ] [ CPU TIME: 39949.185702 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 23.963326 GB ] [ VIRT MEM : 32.077633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.577426 s ] [ CPU TIME: 39949.989998 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.604515 s ] [ CPU TIME: 39951.880997 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.633008 s ] [ CPU TIME: 39953.870217 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.783694 s ] [ CPU TIME: 39964.155846 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.785468 s ] [ CPU TIME: 39964.279957 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.786895 s ] [ CPU TIME: 39964.369692 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.787179 s ] [ CPU TIME: 39964.390753 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.787470 s ] [ CPU TIME: 39964.410978 s ] <<<<< ..
* Energy of state 1 -153.6293115421595
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.788629 s ] [ CPU TIME: 39964.490595 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 272
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
* Number of inactive MOs 0
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 24.022205 GB ] [ VIRT MEM : 32.145981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.840644 s ] [ CPU TIME: 39968.101778 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 24.022709 GB ] [ VIRT MEM : 32.155678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.842914 s ] [ CPU TIME: 39968.260302 s ] <<<<< ..
* Number of occupation patterns 2621
.. >>>>> [ RES MEM : 24.034431 GB ] [ VIRT MEM : 32.172832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.862567 s ] [ CPU TIME: 39969.630215 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 24.034431 GB ] [ VIRT MEM : 32.172832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.864187 s ] [ CPU TIME: 39969.743163 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 24.034431 GB ] [ VIRT MEM : 32.172840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.865066 s ] [ CPU TIME: 39969.804158 s ] <<<<< ..
* Number of unique beta determinants 2621
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 24.034908 GB ] [ VIRT MEM : 32.180309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.874174 s ] [ CPU TIME: 39970.404770 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of unique alpha determinants 2621
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 24.035160 GB ] [ VIRT MEM : 32.187778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.885599 s ] [ CPU TIME: 39971.198306 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.035160 GB ] [ VIRT MEM : 32.187778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.885904 s ] [ CPU TIME: 39971.219384 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 5241
* Number of threads for diagonalization 72
* Memory(Gb) 0.1903770118951797E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.6716773942 0.000000 0.166E-02 -153.6293122214 0.000000 0.185E-01 -153.6825729412 2.000000 0.223E-02
2 -153.6738377251 0.000000 0.163E-03 -153.6407298239 0.000000 0.982E-03 -152.2577782108 0.000195 0.126E+04
3 -153.6742411620 0.000000 0.624E-04 -153.6418959893 0.000000 0.111E-03 -152.9536906845 0.000193 0.111E+03
4 -153.6743904643 0.000000 0.410E-04 -153.6421292504 0.000000 0.473E-04 -153.0991089622 0.000212 0.120E+01
5 -153.6744663969 0.000000 0.178E-04 -153.6422139893 0.000001 0.208E-04 -153.2351767681 0.080445 0.399E+02
6 -153.6744984555 0.000000 0.830E-05 -153.6422570470 0.000000 0.919E-05 -153.4673368457 0.392461 0.232E+02
7 -153.6745168618 0.000000 0.312E-05 -153.6422782610 0.000000 0.425E-05 -153.5203090770 0.018021 0.249E+00
8 -153.6745255916 0.000000 0.194E-05 -153.6422887599 0.000000 0.230E-05 -153.5251952205 0.000700 0.241E-02
9 -153.6745296860 0.000000 0.707E-06 -153.6422945046 0.000000 0.146E-05 -153.5263714562 0.000224 0.167E-02
10 -153.6745315427 0.000000 0.370E-06 -153.6422975529 0.000000 0.800E-06 -153.5275339282 0.000554 0.332E-02
11 -153.6745321046 0.000000 0.130E-06 -153.6422993855 0.000000 0.377E-06 -153.5294295193 0.000977 0.238E-02
12 -153.6745323534 0.000000 0.408E-07 -153.6423002561 0.000000 0.171E-06 -153.5306264971 0.000423 0.778E-03
13 -153.6745324444 0.000000 0.167E-07 -153.6423006217 0.000000 0.781E-07 -153.5312324499 0.000170 0.399E-03
14 -153.6745324863 0.000000 0.730E-08 -153.6423007626 0.000000 0.340E-07 -153.5317199944 0.000086 0.168E-03
1 -153.6745324863 0.000000 0.730E-08 -153.6423007626 0.000000 0.340E-07 -153.5317199944 0.000086 0.168E-03
2 -153.6745324968 0.000000 0.282E-08 -153.6423008006 0.000000 0.121E-07 -153.5318971133 0.000061 0.387E-03
3 -153.6745325038 0.000000 0.178E-08 -153.6423008278 0.000000 0.778E-08 -153.5320490604 0.000081 0.589E-03
4 -153.6745325076 0.000000 0.839E-09 -153.6423008409 0.000000 0.743E-08 -153.5322277226 0.000179 0.146E-01
5 -153.6745325092 0.000000 0.416E-09 -153.6423008470 0.000000 0.157E-08 -153.5323438892 0.000145 0.270E-02
6 -153.6745325098 0.000000 0.177E-09 -153.6423008496 0.000000 0.775E-09 -153.5324163451 0.000049 0.491E-04
7 -153.6745325100 0.000000 0.720E-10 -153.6423008509 0.000000 0.292E-09 -153.5324598904 0.000029 0.405E-04
8 -153.6745325101 0.000000 0.269E-10 -153.6423008514 0.000000 0.181E-09 -153.5325003589 0.000039 0.745E-04
9 -153.6745325102 0.000000 0.108E-10 -153.6423008518 0.000000 0.107E-09 -153.5325322119 0.000018 0.680E-04
10 -153.6745325102 0.000000 0.451E-11 -153.6423008519 0.000000 0.588E-10 -153.5325639658 0.000008 0.274E-04
11 -153.6745325102 0.000000 0.161E-11 -153.6423008520 0.000000 0.416E-10 -153.5325906988 0.000012 0.182E-04
12 -153.6745325102 0.000000 0.475E-12 -153.6423008521 0.000000 0.382E-10 -153.5326160208 0.000009 0.143E-04
13 -153.6745325102 0.000000 0.127E-12 -153.6423008521 0.000000 0.174E-10 -153.5326349960 0.000007 0.119E-04
14 -153.6745325102 0.000000 0.224E-12 -153.6423008521 0.000000 0.132E-10 -153.5326469152 0.000003 0.861E-05
1 -153.6745325102 0.000000 0.224E-12 -153.6423008521 0.000000 0.132E-10 -153.5326469152 0.000003 0.861E-05
2 -153.6745325102 0.000000 0.134E-12 -153.6423008521 0.000000 0.127E-11 -153.5326510375 0.000002 0.110E-04
3 -153.6745325102 0.000000 0.507E-13 -153.6423008521 0.000000 0.774E-12 -153.5326542295 0.000002 0.464E-05
4 -153.6745325102 0.000000 0.273E-12 -153.6423008521 0.000000 0.425E-12 -153.5326563150 0.000002 0.465E-05
5 -153.6745325102 0.000000 0.120E-12 -153.6423008521 0.000000 0.997E-13 -153.5326576552 0.000001 0.221E-05
6 -153.6745325102 0.000000 0.815E-14 -153.6423008521 0.000000 0.770E-13 -153.5326584561 0.000001 0.447E-06
7 -153.6745325102 0.000000 0.468E-14 -153.6423008521 0.000000 0.543E-13 -153.5326589565 0.000001 0.337E-06
8 -153.6745325102 0.000000 0.251E-14 -153.6423008521 0.000000 0.200E-13 -153.5326593489 0.000001 0.323E-06
9 -153.6745325102 0.000000 0.154E-14 -153.6423008521 0.000000 0.144E-13 -153.5326596592 0.000001 0.556E-06
10 -153.6745325102 0.000000 0.891E-15 -153.6423008521 0.000000 0.762E-14 -153.5326599569 0.000000 0.552E-06
11 -153.6745325102 0.000000 0.101E-14 -153.6423008521 0.000000 0.498E-14 -153.5326602833 0.000000 0.348E-06
12 -153.6745325102 0.000000 0.306E-15 -153.6423008521 0.000000 0.262E-14 -153.5326605289 0.000000 0.291E-06
13 -153.6745325102 0.000000 0.857E-16 -153.6423008521 0.000000 0.136E-14 -153.5326606706 0.000000 0.194E-06
14 -153.6745325102 0.000000 0.448E-16 -153.6423008521 0.000000 0.813E-15 -153.5326607828 0.000000 0.155E-06
1 -153.6745325102 0.000000 0.447E-16 -153.6423008521 0.000000 0.813E-15 -153.5326607828 0.000000 0.155E-06
2 -153.6745325102 0.000000 0.158E-16 -153.6423008521 0.000000 0.356E-15 -153.5326608324 0.000000 0.304E-05
3 -153.6745325102 0.000000 0.105E-16 -153.6423008521 0.000000 0.258E-15 -153.5326608644 0.000000 0.113E-06
4 -153.6745325102 0.000000 0.667E-17 -153.6423008521 0.000000 0.225E-15 -153.5326608973 0.000000 0.910E-07
5 -153.6745325102 0.000000 0.355E-17 -153.6423008521 0.000000 0.116E-15 -153.5326609190 0.000000 0.508E-07
6 -153.6745325102 0.000000 0.206E-17 -153.6423008521 0.000000 0.975E-16 -153.5326609289 0.000000 0.393E-07
7 -153.6745325102 0.000000 0.183E-17 -153.6423008521 0.000000 0.567E-16 -153.5326609357 0.000000 0.325E-07
8 -153.6745325102 0.000000 0.482E-18 -153.6423008521 0.000000 0.415E-16 -153.5326609403 0.000000 0.249E-07
9 -153.6745325102 0.000000 0.281E-18 -153.6423008521 0.000000 0.194E-16 -153.5326609441 0.000000 0.149E-07
10 -153.6745325102 0.000000 0.202E-18 -153.6423008521 0.000000 0.109E-16 -153.5326609479 0.000000 0.670E-08
11 -153.6745325102 0.000000 0.235E-18 -153.6423008521 0.000000 0.602E-17 -153.5326609511 0.000000 0.505E-08
12 -153.6745325102 0.000000 0.380E-19 -153.6423008521 0.000000 0.289E-17 -153.5326609539 0.000000 0.558E-08
13 -153.6745325102 0.000000 0.118E-18 -153.6423008521 0.000000 0.216E-17 -153.5326609560 0.000000 0.377E-08
14 -153.6745325102 0.000000 0.796E-19 -153.6423008521 0.000000 0.237E-17 -153.5326609576 0.000000 0.140E-08
1 -153.6745325102 0.000000 0.546E-19 -153.6423008521 0.000000 0.229E-17 -153.5326609576 0.000000 0.140E-08
2 -153.6745325102 0.000000 0.261E-19 -153.6423008521 0.000000 0.106E-17 -153.5326609584 0.000000 0.182E-07
3 -153.6745325102 0.000000 0.708E-20 -153.6423008521 0.000000 0.546E-18 -153.5326609593 0.000000 0.667E-06
4 -153.6745325102 0.000000 0.221E-19 -153.6423008521 0.000000 0.474E-18 -153.5326609593 0.000000 0.566E-08
5 -153.6745325102 0.000000 0.865E-20 -153.6423008521 0.000000 0.356E-18 -153.5326609597 0.000000 0.136E-08
6 -153.6745325102 0.000000 0.621E-20 -153.6423008521 0.000000 0.125E-18 -153.5326609601 0.000000 0.544E-09
7 -153.6745325102 0.000000 0.678E-21 -153.6423008521 0.000000 0.751E-19 -153.5326609604 0.000000 0.119E-08
8 -153.6745325102 0.000000 0.216E-20 -153.6423008521 0.000000 0.420E-19 -153.5326609607 0.000000 0.869E-09
9 -153.6745325102 0.000000 0.969E-21 -153.6423008521 0.000000 0.249E-19 -153.5326609609 0.000000 0.384E-09
10 -153.6745325102 0.000000 0.174E-20 -153.6423008521 0.000000 0.194E-19 -153.5326609611 0.000000 0.705E-09
11 -153.6745325102 0.000000 0.397E-21 -153.6423008521 0.000000 0.114E-19 -153.5326609613 0.000000 0.755E-09
12 -153.6745325102 0.000000 0.540E-21 -153.6423008521 0.000000 0.356E-20 -153.5326609614 0.000000 0.520E-09
13 -153.6745325102 0.000000 0.337E-20 -153.6423008521 0.000000 0.258E-20 -153.5326609615 0.000000 0.316E-09
14 -153.6745325102 0.000000 0.117E-19 -153.6423008521 0.000000 0.147E-19 -153.5326609616 0.000000 0.247E-09
1 -153.6745325102 0.000000 0.125E-21 -153.6423008521 0.000000 0.344E-20 -153.5326609616 0.000000 0.247E-09
2 -153.6745325102 0.000000 0.191E-21 -153.6423008521 0.000000 0.137E-20 -153.5326609616 0.000000 0.956E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 24.050159 GB ] [ VIRT MEM : 32.343060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 675.470473 s ] [ CPU TIME: 43529.607687 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.047909 GB ] [ VIRT MEM : 32.340706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 675.471244 s ] [ CPU TIME: 43529.664072 s ] <<<<< ..
* Energy of state 1 -153.6745325101697
* S^2 of state 1 0.6363643651719612E-22
* Energy of state 2 -153.6423008521252
* S^2 of state 2 0.1341561182357661E-19
* Energy of state 3 -153.5326609615944
* S^2 of state 3 0.7355566848187490E-09
N_det = 5241
******************************
Energies of the states:
1 -153.674532510170
2 -153.642300852125
3 -153.532660961594
******************************
Excitation energies
2 3.223165804450900E-002
3 0.141871548575295
* Saved determinants 5241
Wall time: 0:11:20

5
CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.fc.out Normal file
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@ -0,0 +1,5 @@
Core : (1, 2, 3, 4)
Inactive
Active : (5, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276)
Virtual
Deleted

3494
CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.fci.out Normal file
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File diff suppressed because it is too large Load Diff

462
CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.natorb.out Normal file
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@ -0,0 +1,462 @@
Date: 15/03/2021 05:07:31
===============
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_D4h
Task server running : tcp://172.28.0.226:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032046 s ] [ CPU TIME: 0.031397 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040162 s ] [ CPU TIME: 0.031804 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048311 s ] [ CPU TIME: 0.032747 s ] <<<<< ..
* mo_num 276
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060443 s ] [ CPU TIME: 0.033627 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090820 s ] [ CPU TIME: 0.826604 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118996 s ] [ CPU TIME: 2.706657 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 12915471
* Dimension of the psi arrays 12915471
* N_int 5
Read psi_det
* Number of unique beta determinants 1194923
* Number of unique alpha determinants 1194923
Read psi_coef 12915471 3
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 6.825066 GB ] [ VIRT MEM : 11.810669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.081955 s ] [ CPU TIME: 16739.288969 s ] <<<<< ..
* Number of active MOs 272
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
Core, Inactive and Active MOs:
1 2 3 4 5 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 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128 129 130 131 132
133 134 135 136 137 138
139 140 141 142 143 144
145 146 147 148 149 150
151 152 153 154 155 156
157 158 159 160 161 162
163 164 165 166 167 168
169 170 171 172 173 174
175 176 177 178 179 180
181 182 183 184 185 186
187 188 189 190 191 192
193 194 195 196 197 198
199 200 201 202 203 204
205 206 207 208 209 210
211 212 213 214 215 216
217 218 219 220 221 222
223 224 225 226 227 228
229 230 231 232 233 234
235 236 237 238 239 240
241 242 243 244 245 246
247 248 249 250 251 252
253 254 255 256 257 258
259 260 261 262 263 264
265 266 267 268 269 270
271 272 273 274 275 276
.. >>>>> [ RES MEM : 6.825161 GB ] [ VIRT MEM : 11.810669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.114663 s ] [ CPU TIME: 16741.607561 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9840808153 9.9840808153
6 1.9796575762 11.9637383915
7 1.9790830128 13.9428214043
8 1.9763103418 15.9191317461
9 1.9748727719 17.8940045181
10 1.9685915442 19.8625960623
11 1.9683410288 21.8309370911
12 1.9664066848 23.7973437759
13 1.9457077100 25.7430514859
14 1.3113368669 27.0543883528
15 0.3484383656 27.4028267184
16 0.3325201126 27.7353468310
17 0.0308442598 27.7661910909
18 0.0187976634 27.7849887542
19 0.0168338539 27.8018226081
20 0.0155774881 27.8174000962
21 0.0146114714 27.8320115675
22 0.0135197667 27.8455313342
23 0.0117604812 27.8572918155
24 0.0115096910 27.8688015065
25 0.0086855912 27.8774870977
26 0.0076519148 27.8851390125
27 0.0069801463 27.8921191587
28 0.0069436506 27.8990628094
29 0.0066156744 27.9056784838
30 0.0061858767 27.9118643604
31 0.0061169040 27.9179812644
32 0.0052466208 27.9232278852
33 0.0052338641 27.9284617494
34 0.0044474817 27.9329092311
35 0.0043013999 27.9372106309
36 0.0037252095 27.9409358404
37 0.0031091552 27.9440449956
38 0.0028679439 27.9469129396
39 0.0028030510 27.9497159906
40 0.0026795701 27.9523955607
41 0.0023936592 27.9547892200
42 0.0023073606 27.9570965806
43 0.0021430653 27.9592396459
44 0.0021218413 27.9613614873
45 0.0018371926 27.9631986799
46 0.0016342537 27.9648329336
47 0.0014907111 27.9663236447
48 0.0014434821 27.9677671267
49 0.0013977633 27.9691648900
50 0.0013570416 27.9705219316
51 0.0012707363 27.9717926679
52 0.0011994445 27.9729921124
53 0.0010063038 27.9739984162
54 0.0009744304 27.9749728465
55 0.0009645857 27.9759374322
56 0.0009423052 27.9768797374
57 0.0008357172 27.9777154546
58 0.0007640950 27.9784795497
59 0.0006851315 27.9791646812
60 0.0006538997 27.9798185808
61 0.0006306848 27.9804492656
62 0.0006140316 27.9810632972
63 0.0005751760 27.9816384732
64 0.0005733744 27.9822118476
65 0.0005624821 27.9827743297
66 0.0005521932 27.9833265229
67 0.0005411484 27.9838676713
68 0.0005189119 27.9843865832
69 0.0005001173 27.9848867005
70 0.0004374059 27.9853241064
71 0.0004318619 27.9857559683
72 0.0004202241 27.9861761924
73 0.0003863435 27.9865625359
74 0.0003828343 27.9869453702
75 0.0003560199 27.9873013901
76 0.0003499904 27.9876513805
77 0.0003405657 27.9879919462
78 0.0003402040 27.9883321502
79 0.0003287308 27.9886608810
80 0.0002976288 27.9889585098
81 0.0002905920 27.9892491018
82 0.0002846573 27.9895337591
83 0.0002783645 27.9898121236
84 0.0002485232 27.9900606467
85 0.0002280775 27.9902887242
86 0.0002202207 27.9905089449
87 0.0002184973 27.9907274422
88 0.0002162654 27.9909437076
89 0.0002123198 27.9911560274
90 0.0002119942 27.9913680216
91 0.0002113323 27.9915793539
92 0.0002094509 27.9917888048
93 0.0002040297 27.9919928345
94 0.0002005882 27.9921934228
95 0.0001919923 27.9923854150
96 0.0001829410 27.9925683560
97 0.0001823557 27.9927507117
98 0.0001817014 27.9929324131
99 0.0001688802 27.9931012933
100 0.0001627421 27.9932640354
101 0.0001593170 27.9934233524
102 0.0001551114 27.9935784637
103 0.0001546777 27.9937331415
104 0.0001448526 27.9938779940
105 0.0001447240 27.9940227180
106 0.0001307449 27.9941534630
107 0.0001239423 27.9942774052
108 0.0001227916 27.9944001968
109 0.0001180212 27.9945182180
110 0.0001099800 27.9946281980
111 0.0001058137 27.9947340117
112 0.0001023922 27.9948364039
113 0.0001006864 27.9949370903
114 0.0000965382 27.9950336285
115 0.0000963415 27.9951299700
116 0.0000962904 27.9952262604
117 0.0000909624 27.9953172228
118 0.0000893787 27.9954066015
119 0.0000883434 27.9954949449
120 0.0000833028 27.9955782477
121 0.0000822752 27.9956605229
122 0.0000787755 27.9957392983
123 0.0000785935 27.9958178919
124 0.0000764085 27.9958943003
125 0.0000742250 27.9959685253
126 0.0000728782 27.9960414035
127 0.0000704249 27.9961118284
128 0.0000696435 27.9961814719
129 0.0000656747 27.9962471466
130 0.0000653309 27.9963124775
131 0.0000639469 27.9963764244
132 0.0000616696 27.9964380940
133 0.0000616364 27.9964997304
134 0.0000596320 27.9965593625
135 0.0000595109 27.9966188734
136 0.0000583599 27.9966772333
137 0.0000570626 27.9967342958
138 0.0000556470 27.9967899428
139 0.0000552575 27.9968452002
140 0.0000541755 27.9968993757
141 0.0000534179 27.9969527936
142 0.0000530546 27.9970058482
143 0.0000526320 27.9970584802
144 0.0000524473 27.9971109275
145 0.0000517051 27.9971626325
146 0.0000510976 27.9972137302
147 0.0000510499 27.9972647801
148 0.0000471231 27.9973119032
149 0.0000457489 27.9973576522
150 0.0000450074 27.9974026595
151 0.0000424734 27.9974451330
152 0.0000423934 27.9974875263
153 0.0000422730 27.9975297993
154 0.0000418028 27.9975716021
155 0.0000410256 27.9976126277
156 0.0000408092 27.9976534369
157 0.0000407968 27.9976942337
158 0.0000400935 27.9977343272
159 0.0000382193 27.9977725465
160 0.0000378181 27.9978103646
161 0.0000375911 27.9978479558
162 0.0000372388 27.9978851946
163 0.0000371500 27.9979223446
164 0.0000363542 27.9979586988
165 0.0000359642 27.9979946630
166 0.0000358071 27.9980304701
167 0.0000354296 27.9980658997
168 0.0000348639 27.9981007636
169 0.0000338114 27.9981345751
170 0.0000333723 27.9981679474
171 0.0000323641 27.9982003115
172 0.0000322446 27.9982325561
173 0.0000313326 27.9982638887
174 0.0000303008 27.9982941895
175 0.0000300455 27.9983242350
176 0.0000299742 27.9983542092
177 0.0000292109 27.9983834201
178 0.0000291677 27.9984125878
179 0.0000289255 27.9984415133
180 0.0000278176 27.9984693309
181 0.0000277267 27.9984970577
182 0.0000277099 27.9985247676
183 0.0000271873 27.9985519549
184 0.0000267856 27.9985787405
185 0.0000267742 27.9986055146
186 0.0000267078 27.9986322225
187 0.0000261370 27.9986583595
188 0.0000255933 27.9986839527
189 0.0000255908 27.9987095435
190 0.0000254963 27.9987350399
191 0.0000253620 27.9987604019
192 0.0000251409 27.9987855427
193 0.0000247676 27.9988103103
194 0.0000247443 27.9988350546
195 0.0000243090 27.9988593636
196 0.0000240713 27.9988834349
197 0.0000239913 27.9989074262
198 0.0000237072 27.9989311333
199 0.0000233372 27.9989544705
200 0.0000229077 27.9989773783
201 0.0000228100 27.9990001882
202 0.0000225792 27.9990227675
203 0.0000214962 27.9990442636
204 0.0000213828 27.9990656464
205 0.0000211635 27.9990868099
206 0.0000211251 27.9991079350
207 0.0000210729 27.9991290078
208 0.0000204295 27.9991494373
209 0.0000201620 27.9991695993
210 0.0000199419 27.9991895412
211 0.0000198071 27.9992093483
212 0.0000196548 27.9992290031
213 0.0000179943 27.9992469974
214 0.0000178869 27.9992648843
215 0.0000177966 27.9992826809
216 0.0000175914 27.9993002723
217 0.0000172748 27.9993175471
218 0.0000171492 27.9993346964
219 0.0000170050 27.9993517014
220 0.0000165459 27.9993682473
221 0.0000164837 27.9993847310
222 0.0000164685 27.9994011994
223 0.0000162207 27.9994174201
224 0.0000161897 27.9994336098
225 0.0000161381 27.9994497479
226 0.0000159820 27.9994657299
227 0.0000155785 27.9994813084
228 0.0000153677 27.9994966761
229 0.0000153479 27.9995120240
230 0.0000149584 27.9995269825
231 0.0000149363 27.9995419188
232 0.0000147469 27.9995566657
233 0.0000145740 27.9995712397
234 0.0000145643 27.9995858040
235 0.0000144900 27.9996002940
236 0.0000139916 27.9996142857
237 0.0000138057 27.9996280914
238 0.0000135715 27.9996416628
239 0.0000134805 27.9996551433
240 0.0000132090 27.9996683523
241 0.0000131961 27.9996815484
242 0.0000131840 27.9996947324
243 0.0000131819 27.9997079143
244 0.0000128792 27.9997207935
245 0.0000125554 27.9997333489
246 0.0000124573 27.9997458062
247 0.0000124044 27.9997582107
248 0.0000123288 27.9997705395
249 0.0000116695 27.9997822090
250 0.0000114873 27.9997936962
251 0.0000114391 27.9998051353
252 0.0000111806 27.9998163159
253 0.0000111512 27.9998274671
254 0.0000106892 27.9998381564
255 0.0000105362 27.9998486926
256 0.0000103657 27.9998590583
257 0.0000098895 27.9998689478
258 0.0000095677 27.9998785155
259 0.0000095196 27.9998880351
260 0.0000093720 27.9998974072
261 0.0000092490 27.9999066562
262 0.0000090832 27.9999157394
263 0.0000086279 27.9999243673
264 0.0000084145 27.9999327818
265 0.0000083089 27.9999410907
266 0.0000081263 27.9999492170
267 0.0000072684 27.9999564854
268 0.0000071218 27.9999636071
269 0.0000070220 27.9999706291
270 0.0000069973 27.9999776264
271 0.0000061605 27.9999837869
272 0.0000051412 27.9999889282
273 0.0000033387 27.9999922668
274 0.0000028667 27.9999951335
275 0.0000024773 27.9999976108
276 0.0000023892 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 6.835079 GB ] [ VIRT MEM : 11.926876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.295001 s ] [ CPU TIME: 16754.090992 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 6.835079 GB ] [ VIRT MEM : 11.926876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.295823 s ] [ CPU TIME: 16754.120545 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:08:15

3518
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CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.scf.out Normal file
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@ -0,0 +1,528 @@
Date: 07/03/2021 09:11:50
===============
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_D4h
Task server running : tcp://172.28.0.226:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001138 s ] [ CPU TIME: 0.059166 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.007449 s ] [ CPU TIME: 0.060093 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009627 s ] [ CPU TIME: 0.060857 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012776 s ] [ CPU TIME: 0.061858 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013241 s ] [ CPU TIME: 0.062186 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019230 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033846 s ] [ CPU TIME: 0.148861 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040668 s ] [ CPU TIME: 0.444998 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019619 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046601 s ] [ CPU TIME: 0.715612 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050079 s ] [ CPU TIME: 0.916090 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054417 s ] [ CPU TIME: 1.190992 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056965 s ] [ CPU TIME: 1.360562 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019962 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058977 s ] [ CPU TIME: 1.493512 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019966 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061488 s ] [ CPU TIME: 1.658676 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019966 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063764 s ] [ CPU TIME: 1.808338 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019966 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075765 s ] [ CPU TIME: 2.609610 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.021446 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098768 s ] [ CPU TIME: 4.160483 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.023201 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101213 s ] [ CPU TIME: 4.325728 s ] <<<<< ..
* mo_num 276
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.038189 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.209482 s ] [ CPU TIME: 11.668229 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.038189 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210097 s ] [ CPU TIME: 11.711900 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.038189 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210691 s ] [ CPU TIME: 11.752784 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.038189 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.224440 s ] [ CPU TIME: 12.698566 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.052540 GB ] [ VIRT MEM : 5.107723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.247407 s ] [ CPU TIME: 14.299584 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.052540 GB ] [ VIRT MEM : 5.107723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.248110 s ] [ CPU TIME: 14.349634 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 7401.05234909058 MB
Number of AO integrals : 625474990
cpu time : 7859.80312100000 s
wall time : 125.165923833847 s ( x 62.7950713760846 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 6.517517 GB ] [ VIRT MEM : 12.965652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.148962 s ] [ CPU TIME: 8059.126696 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 6.523655 GB ] [ VIRT MEM : 12.986553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.166714 s ] [ CPU TIME: 8059.921710 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.523655 GB ] [ VIRT MEM : 12.986553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.167033 s ] [ CPU TIME: 8059.936445 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 6.530899 GB ] [ VIRT MEM : 12.988445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.857158 s ] [ CPU TIME: 8090.782562 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.530899 GB ] [ VIRT MEM : 12.988445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.857471 s ] [ CPU TIME: 8090.805750 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 6.534271 GB ] [ VIRT MEM : 12.988445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.377936 s ] [ CPU TIME: 8271.824471 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 6.534531 GB ] [ VIRT MEM : 12.988445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.387464 s ] [ CPU TIME: 8272.508892 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 6.534946 GB ] [ VIRT MEM : 12.992355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.391504 s ] [ CPU TIME: 8272.798957 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 6.534946 GB ] [ VIRT MEM : 12.992355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.392136 s ] [ CPU TIME: 8272.844739 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 6.534946 GB ] [ VIRT MEM : 12.992355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.392806 s ] [ CPU TIME: 8272.892324 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.534946 GB ] [ VIRT MEM : 13.015800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.393137 s ] [ CPU TIME: 8272.916505 s ] <<<<< ..
Energy of the guess = -139.766107882914
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -152.8653405797 -13.0992326968 0.4527351376 0.0000000000 1
2 -153.4614134078 -0.5960728281 0.1555545894 0.0000000000 2
3 -153.6354861840 -0.1740727761 0.0190332366 0.0000000000 3
4 -153.6392892690 -0.0038030850 0.0050817128 0.0000000000 4
5 -153.6394456988 -0.0001564298 0.0014211191 0.0000000000 5
6 -153.6394572401 -0.0000115413 0.0005707722 0.0000000000 6
7 -153.6394585737 -0.0000013336 0.0001792229 0.0000000000 7
8 -153.6394589246 -0.0000003509 0.0001170654 0.0000000000 8
9 -153.6394590209 -0.0000000963 0.0001176525 0.5000000000 0
10 -153.6394590338 -0.0000000129 0.0000366950 0.2500000000 1
11 -153.6394590400 -0.0000000062 0.0000279041 0.1250000000 0
12 -153.6394590430 -0.0000000030 0.0000184419 0.0625000000 1
13 -153.6394590442 -0.0000000012 0.0000105880 0.0312500000 0
14 -153.6394590446 -0.0000000004 0.0000054339 0.0156250000 1
15 -153.6394590448 -0.0000000001 0.0000026232 0.0078125000 0
16 -153.6394590448 -0.0000000000 0.0000012317 0.0039062500 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 6.555450 GB ] [ VIRT MEM : 13.017864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.049928 s ] [ CPU TIME: 12003.227958 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.3212793141
2 -11.3212343608
3 -11.1916549700
4 -11.1916174746
5 -1.1793097720
6 -0.9036462893
7 -0.8572581541
8 -0.7526224559
9 -0.6662976282
10 -0.5567721432
11 -0.5424561376
12 -0.4993529267
13 -0.4805345097
14 -0.2236066823
15 0.0210281574
16 0.0297192556
17 0.0325697868
18 0.0391261849
19 0.0487504714
20 0.0963132567
21 0.1004598800
22 0.1095747811
23 0.1100499698
24 0.1156468766
25 0.1217935418
26 0.1226041096
27 0.1294825448
28 0.1296915228
29 0.1345349989
30 0.1434479129
31 0.1460142936
32 0.1643833802
33 0.2105551327
34 0.2188577697
35 0.2393590223
36 0.2575499784
37 0.2649830526
38 0.2750037537
39 0.2772769500
40 0.2810037305
41 0.2976748692
42 0.3108552614
43 0.3223192010
44 0.3244912804
45 0.3398185337
46 0.3458298365
47 0.3489606036
48 0.3541990076
49 0.3734433086
50 0.3928627230
51 0.3968538179
52 0.4014178599
53 0.4170019296
54 0.4205700706
55 0.4221160173
56 0.4501243362
57 0.4741677777
58 0.4759292519
59 0.4788256391
60 0.4818502439
61 0.4846663819
62 0.4973087285
63 0.5034169126
64 0.5144403426
65 0.5144683362
66 0.5243091333
67 0.5449524107
68 0.5519577511
69 0.5642294324
70 0.5725021083
71 0.5836365687
72 0.5999614353
73 0.6031655646
74 0.6559011383
75 0.6828901017
76 0.6919097888
77 0.6978484262
78 0.7213366069
79 0.7264847919
80 0.7306037805
81 0.7616940318
82 0.7646435858
83 0.7772410699
84 0.8079089076
85 0.8630447053
86 0.8726427773
87 0.8893603300
88 0.8987811536
89 0.9121200615
90 0.9164391934
91 0.9382169137
92 0.9417588664
93 0.9499919856
94 0.9537891516
95 0.9560596673
96 0.9636097649
97 0.9988842971
98 1.0117666328
99 1.0238414331
100 1.0386039253
101 1.0389364411
102 1.0472251550
103 1.0585387440
104 1.0740592996
105 1.1121276396
106 1.1123446000
107 1.1160357004
108 1.1205349195
109 1.1354790116
110 1.1474496692
111 1.1675163796
112 1.1876101006
113 1.1966672668
114 1.1984777948
115 1.2160020312
116 1.2586832351
117 1.2588992445
118 1.2604785587
119 1.2619265143
120 1.2826283434
121 1.3055054513
122 1.3201963210
123 1.3527753828
124 1.3831156948
125 1.4150086066
126 1.4306214975
127 1.4410974117
128 1.4489186090
129 1.4630822144
130 1.5151918498
131 1.5249220642
132 1.5279255618
133 1.5377884579
134 1.5939617326
135 1.6172499527
136 1.6449771569
137 1.6696055390
138 1.7070282168
139 1.7165303813
140 1.7262281613
141 1.7328404902
142 1.7906123350
143 1.8046951609
144 1.8213626580
145 1.8389345171
146 1.8476399257
147 1.8528530765
148 1.8585963035
149 1.9030185092
150 1.9483352106
151 1.9553222213
152 1.9593316019
153 1.9860654342
154 2.0027437226
155 2.0051389903
156 2.0390766870
157 2.0751368209
158 2.0821264315
159 2.0886079833
160 2.1084372832
161 2.1882883662
162 2.2121773131
163 2.2151573988
164 2.2693605838
165 2.2705214686
166 2.3536275460
167 2.3768986886
168 2.3982692024
169 2.4075367635
170 2.4175494720
171 2.6006607674
172 2.6157384046
173 2.6281046967
174 2.7693634098
175 2.8665049327
176 2.8723866946
177 2.8961208142
178 2.9680417073
179 3.1056970479
180 3.1307757096
181 3.1309000793
182 3.1873391118
183 3.2001972827
184 3.2144029535
185 3.2439868920
186 3.2518907408
187 3.2519906520
188 3.3053938606
189 3.3769526911
190 3.3931412088
191 3.3985226419
192 3.4548686196
193 3.4901404147
194 3.5178184001
195 3.5392053247
196 3.5587409331
197 3.5692858143
198 3.5742662946
199 3.5951945890
200 3.5990554725
201 3.6297288490
202 3.6447987761
203 3.7196466380
204 3.7323200785
205 3.7680746831
206 3.8042409509
207 3.8189239905
208 3.8311458309
209 3.8585962405
210 3.9201166752
211 3.9241528590
212 3.9318824594
213 3.9354513992
214 3.9556187711
215 3.9571932392
216 3.9612472037
217 4.0000831435
218 4.0492804783
219 4.0522464954
220 4.1124078225
221 4.1356889696
222 4.1709839308
223 4.1945507237
224 4.2162491058
225 4.2432360464
226 4.2504942985
227 4.2654339777
228 4.2986049574
229 4.3151094097
230 4.3762962473
231 4.3812327012
232 4.4713993850
233 4.5444020395
234 4.5673784732
235 4.5749518754
236 4.6092507228
237 4.6203327465
238 4.6756048333
239 4.6791869123
240 4.7518656754
241 4.7760150815
242 4.8109153133
243 4.8337846622
244 4.9295341331
245 4.9754335098
246 5.0023038765
247 5.0435978414
248 5.0648451441
249 5.0825705764
250 5.0979450915
251 5.1389569213
252 5.1497393434
253 5.3843253896
254 5.3930884117
255 5.4549292777
256 5.4782570641
257 5.5665671259
258 5.6682804196
259 5.6937245245
260 5.7908184636
261 5.9139056341
262 5.9173020880
263 5.9179367255
264 6.0087579042
265 6.2209766469
266 6.2835262552
267 6.2944640344
268 6.4411451112
269 6.8867722685
270 6.9427176278
271 7.1499239994
272 7.7113587532
273 14.9054763457
274 15.7696804012
275 17.1463819072
276 17.2406096891
======== ================
.. >>>>> [ RES MEM : 6.556694 GB ] [ VIRT MEM : 13.021774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.068770 s ] [ CPU TIME: 12004.562939 s ] <<<<< ..
* SCF energy -153.6394590447869
.. >>>>> [ RES MEM : 6.556705 GB ] [ VIRT MEM : 13.021774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.701866 s ] [ CPU TIME: 12032.441751 s ] <<<<< ..
Wall time: 0:03:12

388
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Date: 06/03/2021 18:45:39
===============
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_D4h
Task server running : tcp://172.28.1.108:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045742 s ] [ CPU TIME: 0.030302 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054414 s ] [ CPU TIME: 0.030851 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083160 s ] [ CPU TIME: 0.973385 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087721 s ] [ CPU TIME: 1.228579 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088282 s ] [ CPU TIME: 1.260382 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091063 s ] [ CPU TIME: 1.416108 s ] <<<<< ..
* mo_num 276
Read mo_coef
* N_int 5
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024342 GB ] [ VIRT MEM : 4.929939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.275258 s ] [ CPU TIME: 7.514158 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024342 GB ] [ VIRT MEM : 4.929939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.275897 s ] [ CPU TIME: 7.558257 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.031933 GB ] [ VIRT MEM : 4.937397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.288879 s ] [ CPU TIME: 8.407258 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.031933 GB ] [ VIRT MEM : 4.937397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.290454 s ] [ CPU TIME: 8.516666 s ] <<<<< ..
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.037426 GB ] [ VIRT MEM : 4.976051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.316745 s ] [ CPU TIME: 10.322787 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.046925 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.352273 s ] [ CPU TIME: 12.718069 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.046982 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.369869 s ] [ CPU TIME: 13.934165 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.046997 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.376238 s ] [ CPU TIME: 14.247633 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.047119 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.382935 s ] [ CPU TIME: 14.587026 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.388446 s ] [ CPU TIME: 14.959702 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.389116 s ] [ CPU TIME: 15.007143 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.048836 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.616387 s ] [ CPU TIME: 29.484668 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.049000 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.619616 s ] [ CPU TIME: 29.698091 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.049019 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.622411 s ] [ CPU TIME: 29.882734 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.049023 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.624902 s ] [ CPU TIME: 30.047434 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7401.05234909058 MB
Number of AO integrals : 625474990
cpu time : 7861.68773700000 s
wall time : 125.286098003387 s ( x 62.7498809707318 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.378567 GB ] [ VIRT MEM : 12.868229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.678040 s ] [ CPU TIME: 7876.774105 s ] <<<<< ..
Buffers : 527.9827 MB / core
27.81250 % in 75.6793780326843 s 10952.7272262573 MB
31.25000 % in 120.266952037811 s 13920.0400581360 MB
38.43750 % in 212.818286180496 s 13927.8364791870 MB
67.81250 % in 294.011541128159 s 13928.0367889404 MB
94.68750 % in 362.067175149918 s 13922.8762474060 MB
Molecular integrals provided:
Size of MO map 13922.6586380005 MB
Number of MO integrals: 729229336
cpu time : 24549.9778380000 s
wall time : 368.571832895279 s ( x 66.6083939327379 )
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 28.300842 GB ] [ VIRT MEM : 34.833626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.171766 s ] [ CPU TIME: 32521.790727 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 28.300842 GB ] [ VIRT MEM : 34.833626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.213389 s ] [ CPU TIME: 32521.791800 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.246414 s ] [ CPU TIME: 32523.959890 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.247376 s ] [ CPU TIME: 32524.026365 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.274623 s ] [ CPU TIME: 32525.901444 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.291030 s ] [ CPU TIME: 32527.040653 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.389428 s ] [ CPU TIME: 32534.070858 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.390884 s ] [ CPU TIME: 32534.175042 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.391782 s ] [ CPU TIME: 32534.239572 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.392070 s ] [ CPU TIME: 32534.260103 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.392356 s ] [ CPU TIME: 32534.280933 s ] <<<<< ..
* Energy of state 1 -153.6325746510180
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.393380 s ] [ CPU TIME: 32534.353325 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 272
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
* Number of inactive MOs 0
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 28.309700 GB ] [ VIRT MEM : 34.907303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.436133 s ] [ CPU TIME: 32537.389901 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 28.310204 GB ] [ VIRT MEM : 34.914761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.437948 s ] [ CPU TIME: 32537.520067 s ] <<<<< ..
* Number of occupation patterns 2621
.. >>>>> [ RES MEM : 28.318073 GB ] [ VIRT MEM : 34.929676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.454147 s ] [ CPU TIME: 32538.674657 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 28.318073 GB ] [ VIRT MEM : 34.929676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.455519 s ] [ CPU TIME: 32538.773154 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 28.318073 GB ] [ VIRT MEM : 34.929684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.456536 s ] [ CPU TIME: 32538.836963 s ] <<<<< ..
* Number of unique beta determinants 2621
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 28.318546 GB ] [ VIRT MEM : 34.937153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.468486 s ] [ CPU TIME: 32539.654419 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of unique alpha determinants 2621
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 28.319050 GB ] [ VIRT MEM : 34.944622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.478616 s ] [ CPU TIME: 32540.374721 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.319050 GB ] [ VIRT MEM : 34.944622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.478914 s ] [ CPU TIME: 32540.396269 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 5241
* Number of threads for diagonalization 72
* Memory(Gb) 0.1903770118951797E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6617126529 0.007754 0.139E+01 -153.6738238307 1.492172 0.113E+01
2 -153.6746273326 0.000269 0.117E-01 -153.6200883080 0.003135 0.948E+00
3 -153.6762930085 0.000039 0.427E-03 -153.6395672637 0.000057 0.179E-02
4 -153.6765410969 0.000015 0.715E-04 -153.6405844938 0.000012 0.101E-03
5 -153.6766246483 0.000010 0.249E-04 -153.6407231949 0.000004 0.312E-04
6 -153.6766710177 0.000006 0.102E-04 -153.6407727899 0.000001 0.137E-04
7 -153.6766889088 0.000002 0.463E-05 -153.6407970481 0.000001 0.541E-05
8 -153.6766970767 0.000001 0.232E-05 -153.6408085094 0.000000 0.266E-05
9 -153.6767020145 0.000001 0.106E-05 -153.6408141195 0.000000 0.131E-05
10 -153.6767042177 0.000000 0.627E-06 -153.6408169844 0.000000 0.804E-06
11 -153.6767054755 0.000000 0.298E-06 -153.6408187146 0.000000 0.463E-06
12 -153.6767060256 0.000000 0.123E-06 -153.6408196072 0.000000 0.247E-06
13 -153.6767062812 0.000000 0.470E-07 -153.6408201711 0.000000 0.136E-06
14 -153.6767063861 0.000000 0.233E-07 -153.6408204907 0.000000 0.631E-07
1 -153.6767063861 0.000000 0.233E-07 -153.6408204907 0.000000 0.631E-07
2 -153.6767064177 0.000000 0.955E-08 -153.6408205836 0.000000 0.265E-07
3 -153.6767064397 0.000000 0.632E-08 -153.6408206458 0.000000 0.166E-07
4 -153.6767064507 0.000000 0.286E-08 -153.6408206803 0.000000 0.104E-07
5 -153.6767064561 0.000000 0.138E-08 -153.6408207011 0.000000 0.608E-08
6 -153.6767064582 0.000000 0.791E-09 -153.6408207117 0.000000 0.295E-08
7 -153.6767064591 0.000000 0.393E-09 -153.6408207175 0.000000 0.174E-08
8 -153.6767064594 0.000000 0.172E-09 -153.6408207205 0.000000 0.138E-08
9 -153.6767064596 0.000000 0.913E-10 -153.6408207221 0.000000 0.693E-09
10 -153.6767064596 0.000000 0.493E-10 -153.6408207230 0.000000 0.430E-09
11 -153.6767064597 0.000000 0.164E-10 -153.6408207234 0.000000 0.365E-09
12 -153.6767064597 0.000000 0.108E-10 -153.6408207236 0.000000 0.240E-09
13 -153.6767064597 0.000000 0.306E-10 -153.6408207237 0.000000 0.726E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 28.323009 GB ] [ VIRT MEM : 35.094017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 542.502588 s ] [ CPU TIME: 34621.899745 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.323009 GB ] [ VIRT MEM : 35.094017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 542.502944 s ] [ CPU TIME: 34621.926035 s ] <<<<< ..
* Energy of state 1 -153.6767064596908
* S^2 of state 1 0.3181053263131771E-10
* Energy of state 2 -153.6408207237368
* S^2 of state 2 0.7560802077264718E-11
N_det = 5241
******************************
Energies of the states:
1 -153.676706459691
2 -153.640820723737
******************************
Excitation energies
2 3.588573595402522E-002
* Saved determinants 5241
Wall time: 0:09:07

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Core : (1, 2, 3, 4)
Inactive
Active : (5, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276)
Virtual
Deleted

3111
CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.fci.out Normal file
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File diff suppressed because it is too large Load Diff

462
CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.natorb.out Normal file
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Date: 06/03/2021 18:38:17
===============
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_D4h
Task server running : tcp://172.28.1.108:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050838 s ] [ CPU TIME: 0.032210 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064531 s ] [ CPU TIME: 0.032758 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086171 s ] [ CPU TIME: 0.033603 s ] <<<<< ..
* mo_num 276
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096040 s ] [ CPU TIME: 0.034678 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.151123 s ] [ CPU TIME: 1.831629 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.185300 s ] [ CPU TIME: 3.947082 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 12253458
* Dimension of the psi arrays 12253458
* N_int 5
Read psi_det
* Number of unique beta determinants 1268434
* Number of unique alpha determinants 1268434
Read psi_coef 12253458 2
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 6.216816 GB ] [ VIRT MEM : 11.198162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.799443 s ] [ CPU TIME: 15486.122607 s ] <<<<< ..
* Number of active MOs 272
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
5 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
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
Core, Inactive and Active MOs:
1 2 3 4 5 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 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128 129 130 131 132
133 134 135 136 137 138
139 140 141 142 143 144
145 146 147 148 149 150
151 152 153 154 155 156
157 158 159 160 161 162
163 164 165 166 167 168
169 170 171 172 173 174
175 176 177 178 179 180
181 182 183 184 185 186
187 188 189 190 191 192
193 194 195 196 197 198
199 200 201 202 203 204
205 206 207 208 209 210
211 212 213 214 215 216
217 218 219 220 221 222
223 224 225 226 227 228
229 230 231 232 233 234
235 236 237 238 239 240
241 242 243 244 245 246
247 248 249 250 251 252
253 254 255 256 257 258
259 260 261 262 263 264
265 266 267 268 269 270
271 272 273 274 275 276
.. >>>>> [ RES MEM : 6.217537 GB ] [ VIRT MEM : 11.198162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.810624 s ] [ CPU TIME: 15486.916613 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 1.9839075215 9.9839075215
6 1.9797443390 11.9636518605
7 1.9791986593 13.9428505198
8 1.9764467209 15.9192972407
9 1.9748714762 17.8941687169
10 1.9683855054 19.8625542223
11 1.9681008450 21.8306550673
12 1.9660700058 23.7967250730
13 1.9440608811 25.7407859541
14 1.4721756996 27.2129616537
15 0.5103743794 27.7233360331
16 0.0377063031 27.7610423362
17 0.0190957160 27.7801380522
18 0.0172030207 27.7973410729
19 0.0158782045 27.8132192773
20 0.0149297361 27.8281490134
21 0.0137350160 27.8418840294
22 0.0117035376 27.8535875670
23 0.0114414940 27.8650290611
24 0.0086215093 27.8736505704
25 0.0078164234 27.8814669938
26 0.0071151278 27.8885821216
27 0.0070837237 27.8956658453
28 0.0067016460 27.9023674913
29 0.0065486767 27.9089161680
30 0.0065269428 27.9154431108
31 0.0054563780 27.9208994888
32 0.0054229778 27.9263224666
33 0.0046294664 27.9309519330
34 0.0046291079 27.9355810408
35 0.0040726841 27.9396537250
36 0.0033819539 27.9430356788
37 0.0029567333 27.9459924121
38 0.0028820930 27.9488745051
39 0.0027807297 27.9516552348
40 0.0025167710 27.9541720058
41 0.0024873969 27.9566594027
42 0.0022987896 27.9589581924
43 0.0021697942 27.9611279866
44 0.0019094470 27.9630374336
45 0.0016941280 27.9647315616
46 0.0015526150 27.9662841767
47 0.0014855785 27.9677697551
48 0.0014200013 27.9691897564
49 0.0013543318 27.9705440882
50 0.0013355548 27.9718796430
51 0.0012402109 27.9731198539
52 0.0010567014 27.9741765553
53 0.0010405738 27.9752171291
54 0.0010143995 27.9762315286
55 0.0009943259 27.9772258545
56 0.0008692950 27.9780951495
57 0.0008113875 27.9789065371
58 0.0007920512 27.9796985883
59 0.0007055931 27.9804041815
60 0.0006810481 27.9810852295
61 0.0006302580 27.9817154875
62 0.0005829427 27.9822984303
63 0.0005782241 27.9828766544
64 0.0005741840 27.9834508383
65 0.0005517253 27.9840025636
66 0.0005340860 27.9845366496
67 0.0005271505 27.9850638000
68 0.0005071326 27.9855709326
69 0.0004315995 27.9860025322
70 0.0004285074 27.9864310395
71 0.0004125772 27.9868436168
72 0.0003978308 27.9872414475
73 0.0003712246 27.9876126722
74 0.0003522085 27.9879648807
75 0.0003431916 27.9883080723
76 0.0003335201 27.9886415925
77 0.0003200585 27.9889616510
78 0.0003177007 27.9892793516
79 0.0003105167 27.9895898684
80 0.0003057844 27.9898956527
81 0.0002932743 27.9901889271
82 0.0002864467 27.9904753737
83 0.0002340114 27.9907093851
84 0.0002268203 27.9909362054
85 0.0002260255 27.9911622309
86 0.0002256146 27.9913878455
87 0.0002242475 27.9916120930
88 0.0002221922 27.9918342852
89 0.0002216639 27.9920559491
90 0.0002187498 27.9922746989
91 0.0002163989 27.9924910978
92 0.0002086751 27.9926997728
93 0.0002031909 27.9929029638
94 0.0002021351 27.9931050988
95 0.0001923431 27.9932974419
96 0.0001873455 27.9934847874
97 0.0001863817 27.9936711691
98 0.0001753107 27.9938464799
99 0.0001737172 27.9940201971
100 0.0001734383 27.9941936354
101 0.0001715748 27.9943652102
102 0.0001579170 27.9945231271
103 0.0001480804 27.9946712075
104 0.0001377041 27.9948089116
105 0.0001235310 27.9949324427
106 0.0001182905 27.9950507331
107 0.0001157903 27.9951665234
108 0.0001046821 27.9952712055
109 0.0001021251 27.9953733306
110 0.0000997854 27.9954731159
111 0.0000954044 27.9955685204
112 0.0000915829 27.9956601033
113 0.0000896520 27.9957497552
114 0.0000893284 27.9958390836
115 0.0000865790 27.9959256625
116 0.0000818282 27.9960074907
117 0.0000816886 27.9960891793
118 0.0000811340 27.9961703133
119 0.0000760835 27.9962463968
120 0.0000758852 27.9963222820
121 0.0000710021 27.9963932841
122 0.0000697442 27.9964630282
123 0.0000684600 27.9965314882
124 0.0000682352 27.9965997235
125 0.0000657734 27.9966654969
126 0.0000643505 27.9967298474
127 0.0000629837 27.9967928311
128 0.0000612281 27.9968540591
129 0.0000604887 27.9969145478
130 0.0000578224 27.9969723702
131 0.0000565493 27.9970289195
132 0.0000556222 27.9970845417
133 0.0000551820 27.9971397237
134 0.0000546510 27.9971943747
135 0.0000538797 27.9972482543
136 0.0000525588 27.9973008131
137 0.0000511275 27.9973519406
138 0.0000502498 27.9974021904
139 0.0000501841 27.9974523745
140 0.0000487425 27.9975011170
141 0.0000487414 27.9975498584
142 0.0000466592 27.9975965176
143 0.0000466511 27.9976431687
144 0.0000452570 27.9976884257
145 0.0000443728 27.9977327985
146 0.0000440734 27.9977768719
147 0.0000423742 27.9978192462
148 0.0000423477 27.9978615938
149 0.0000408802 27.9979024740
150 0.0000403723 27.9979428464
151 0.0000382341 27.9979810804
152 0.0000378345 27.9980189150
153 0.0000375151 27.9980564301
154 0.0000367492 27.9980931793
155 0.0000366248 27.9981298040
156 0.0000363070 27.9981661110
157 0.0000358818 27.9982019927
158 0.0000357852 27.9982377780
159 0.0000329598 27.9982707378
160 0.0000326293 27.9983033670
161 0.0000325737 27.9983359407
162 0.0000313023 27.9983672430
163 0.0000304025 27.9983976456
164 0.0000301261 27.9984277717
165 0.0000294471 27.9984572187
166 0.0000293000 27.9984865188
167 0.0000290930 27.9985156118
168 0.0000285662 27.9985441780
169 0.0000282527 27.9985724307
170 0.0000278928 27.9986003235
171 0.0000275254 27.9986278489
172 0.0000269491 27.9986547981
173 0.0000254332 27.9986802312
174 0.0000253642 27.9987055954
175 0.0000250614 27.9987306568
176 0.0000250319 27.9987556888
177 0.0000247819 27.9987804707
178 0.0000247472 27.9988052178
179 0.0000243143 27.9988295322
180 0.0000238080 27.9988533402
181 0.0000236033 27.9988769435
182 0.0000233808 27.9989003242
183 0.0000230646 27.9989233888
184 0.0000228922 27.9989462810
185 0.0000217258 27.9989680068
186 0.0000216603 27.9989896671
187 0.0000210742 27.9990107413
188 0.0000210387 27.9990317801
189 0.0000210116 27.9990527916
190 0.0000203833 27.9990731749
191 0.0000199659 27.9990931409
192 0.0000197379 27.9991128788
193 0.0000195798 27.9991324586
194 0.0000195662 27.9991520248
195 0.0000194072 27.9991714320
196 0.0000188294 27.9991902614
197 0.0000183226 27.9992085839
198 0.0000179075 27.9992264915
199 0.0000170785 27.9992435699
200 0.0000170154 27.9992605853
201 0.0000160367 27.9992766220
202 0.0000157692 27.9992923912
203 0.0000153077 27.9993076990
204 0.0000152568 27.9993229557
205 0.0000152419 27.9993381976
206 0.0000150984 27.9993532960
207 0.0000145608 27.9993678568
208 0.0000145309 27.9993823877
209 0.0000144912 27.9993968789
210 0.0000143270 27.9994112059
211 0.0000142299 27.9994254358
212 0.0000141678 27.9994396035
213 0.0000139558 27.9994535593
214 0.0000135865 27.9994671458
215 0.0000135660 27.9994807118
216 0.0000133760 27.9994940878
217 0.0000132044 27.9995072922
218 0.0000131699 27.9995204620
219 0.0000130714 27.9995335334
220 0.0000128537 27.9995463871
221 0.0000124653 27.9995588524
222 0.0000122808 27.9995711332
223 0.0000122248 27.9995833581
224 0.0000122143 27.9995955724
225 0.0000121541 27.9996077265
226 0.0000116838 27.9996194103
227 0.0000114283 27.9996308386
228 0.0000114257 27.9996422643
229 0.0000111788 27.9996534430
230 0.0000109512 27.9996643943
231 0.0000107780 27.9996751723
232 0.0000103758 27.9996855481
233 0.0000103237 27.9996958718
234 0.0000103015 27.9997061733
235 0.0000102757 27.9997164490
236 0.0000102457 27.9997266946
237 0.0000099974 27.9997366921
238 0.0000098977 27.9997465898
239 0.0000097854 27.9997563751
240 0.0000096751 27.9997660502
241 0.0000095118 27.9997755620
242 0.0000094919 27.9997850538
243 0.0000092038 27.9997942577
244 0.0000088580 27.9998031157
245 0.0000088373 27.9998119530
246 0.0000087380 27.9998206910
247 0.0000081715 27.9998288625
248 0.0000081011 27.9998369636
249 0.0000080994 27.9998450630
250 0.0000080618 27.9998531248
251 0.0000079926 27.9998611175
252 0.0000078250 27.9998689425
253 0.0000076634 27.9998766059
254 0.0000075174 27.9998841232
255 0.0000070571 27.9998911803
256 0.0000069662 27.9998981465
257 0.0000069399 27.9999050864
258 0.0000069028 27.9999119892
259 0.0000067223 27.9999187115
260 0.0000065231 27.9999252345
261 0.0000065114 27.9999317459
262 0.0000063125 27.9999380584
263 0.0000062160 27.9999442745
264 0.0000060415 27.9999503160
265 0.0000056164 27.9999559324
266 0.0000055365 27.9999614689
267 0.0000054428 27.9999669117
268 0.0000053575 27.9999722692
269 0.0000051219 27.9999773911
270 0.0000046542 27.9999820454
271 0.0000042652 27.9999863105
272 0.0000038033 27.9999901138
273 0.0000031287 27.9999932425
274 0.0000022953 27.9999955378
275 0.0000022946 27.9999978324
276 0.0000021676 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 6.230175 GB ] [ VIRT MEM : 11.316082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.862477 s ] [ CPU TIME: 15490.562675 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 6.230175 GB ] [ VIRT MEM : 11.316082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.863296 s ] [ CPU TIME: 15490.621474 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:07:21

3420
CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.nofci.out Normal file
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File diff suppressed because it is too large Load Diff

528
CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.scf.out Normal file
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@ -0,0 +1,528 @@
Date: 01/03/2021 09:00:35
===============
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 : CBD_D4h
Task server running : tcp://172.28.1.108:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001031 s ] [ CPU TIME: 0.057144 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034035 s ] [ CPU TIME: 0.057907 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042358 s ] [ CPU TIME: 0.058592 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056772 s ] [ CPU TIME: 0.059401 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057263 s ] [ CPU TIME: 0.059755 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115387 s ] [ CPU TIME: 1.502480 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122941 s ] [ CPU TIME: 1.834352 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019615 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.129700 s ] [ CPU TIME: 2.158691 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.133260 s ] [ CPU TIME: 2.377257 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.137614 s ] [ CPU TIME: 2.667756 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.144886 s ] [ CPU TIME: 3.175407 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147582 s ] [ CPU TIME: 3.364929 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.150233 s ] [ CPU TIME: 3.550465 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.152365 s ] [ CPU TIME: 3.698666 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164270 s ] [ CPU TIME: 4.541197 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.021442 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.185324 s ] [ CPU TIME: 6.022817 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.023197 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.187781 s ] [ CPU TIME: 6.195964 s ] <<<<< ..
* mo_num 276
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.289558 s ] [ CPU TIME: 13.350445 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.290188 s ] [ CPU TIME: 13.395855 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.290767 s ] [ CPU TIME: 13.437803 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.321270 s ] [ CPU TIME: 15.597949 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.051899 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.344421 s ] [ CPU TIME: 17.250677 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.051899 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.345029 s ] [ CPU TIME: 17.294556 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 7401.05234909058 MB
Number of AO integrals : 625474990
cpu time : 7829.37181000000 s
wall time : 124.978992938995 s ( x 62.6455024631353 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 6.517509 GB ] [ VIRT MEM : 12.965759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.870794 s ] [ CPU TIME: 8028.973732 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 6.523849 GB ] [ VIRT MEM : 12.982750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.889650 s ] [ CPU TIME: 8030.325565 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.523849 GB ] [ VIRT MEM : 12.982750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.890025 s ] [ CPU TIME: 8030.352548 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 6.531956 GB ] [ VIRT MEM : 12.984642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.667649 s ] [ CPU TIME: 8061.624472 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.531956 GB ] [ VIRT MEM : 12.984642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.667945 s ] [ CPU TIME: 8061.646264 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 6.535450 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.334987 s ] [ CPU TIME: 8248.006898 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 6.536572 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.344869 s ] [ CPU TIME: 8248.408294 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 6.537712 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.352067 s ] [ CPU TIME: 8248.702189 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 6.537712 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.352593 s ] [ CPU TIME: 8248.724368 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 6.537712 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.353116 s ] [ CPU TIME: 8248.745545 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.537720 GB ] [ VIRT MEM : 13.011997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.353385 s ] [ CPU TIME: 8248.756618 s ] <<<<< ..
Energy of the guess = -139.766107882912
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -152.8653405797 -13.0992326968 0.4527351376 0.0000000000 1
2 -153.4614134079 -0.5960728281 0.1555545894 0.0000000000 2
3 -153.6354861840 -0.1740727761 0.0190332366 0.0000000000 3
4 -153.6392892690 -0.0038030850 0.0050817128 0.0000000000 4
5 -153.6394456988 -0.0001564298 0.0014211191 0.0000000000 5
6 -153.6394572401 -0.0000115413 0.0005707722 0.0000000000 6
7 -153.6394585737 -0.0000013336 0.0001792229 0.0000000000 7
8 -153.6394589246 -0.0000003509 0.0001170654 0.0000000000 8
9 -153.6394590209 -0.0000000963 0.0001176525 0.5000000000 0
10 -153.6394590338 -0.0000000129 0.0000366950 0.2500000000 1
11 -153.6394590400 -0.0000000062 0.0000279041 0.1250000000 0
12 -153.6394590430 -0.0000000030 0.0000184419 0.0625000000 1
13 -153.6394590442 -0.0000000012 0.0000105880 0.0312500000 0
14 -153.6394590446 -0.0000000004 0.0000054339 0.0156250000 1
15 -153.6394590448 -0.0000000001 0.0000026232 0.0078125000 0
16 -153.6394590448 -0.0000000000 0.0000012317 0.0039062500 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 6.558571 GB ] [ VIRT MEM : 13.015907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.708100 s ] [ CPU TIME: 12033.147199 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.3212793141
2 -11.3212343608
3 -11.1916549700
4 -11.1916174746
5 -1.1793097720
6 -0.9036462893
7 -0.8572581541
8 -0.7526224559
9 -0.6662976282
10 -0.5567721432
11 -0.5424561376
12 -0.4993529267
13 -0.4805345097
14 -0.2236066823
15 0.0210281574
16 0.0297192556
17 0.0325697868
18 0.0391261849
19 0.0487504715
20 0.0963132567
21 0.1004598800
22 0.1095747812
23 0.1100499698
24 0.1156468766
25 0.1217935418
26 0.1226041096
27 0.1294825450
28 0.1296915227
29 0.1345349988
30 0.1434479128
31 0.1460142936
32 0.1643833802
33 0.2105551327
34 0.2188577697
35 0.2393590223
36 0.2575499784
37 0.2649830526
38 0.2750037538
39 0.2772769498
40 0.2810037305
41 0.2976748692
42 0.3108552609
43 0.3223192009
44 0.3244912804
45 0.3398185337
46 0.3458298365
47 0.3489606036
48 0.3541990076
49 0.3734433086
50 0.3928627229
51 0.3968538179
52 0.4014178599
53 0.4170019296
54 0.4205700706
55 0.4221160173
56 0.4501243362
57 0.4741677778
58 0.4759292520
59 0.4788256387
60 0.4818502439
61 0.4846663819
62 0.4973087285
63 0.5034169127
64 0.5144403426
65 0.5144683361
66 0.5243091334
67 0.5449524108
68 0.5519577511
69 0.5642294324
70 0.5725021088
71 0.5836365687
72 0.5999614325
73 0.6031655646
74 0.6559011384
75 0.6828901019
76 0.6919097889
77 0.6978484262
78 0.7213366069
79 0.7264847918
80 0.7306037807
81 0.7616940318
82 0.7646435858
83 0.7772410699
84 0.8079089076
85 0.8630447053
86 0.8726427774
87 0.8893603302
88 0.8987811536
89 0.9121200615
90 0.9164391934
91 0.9382169137
92 0.9417588662
93 0.9499919856
94 0.9537891517
95 0.9560596672
96 0.9636097641
97 0.9988842971
98 1.0117666328
99 1.0238414331
100 1.0386039253
101 1.0389364405
102 1.0472251550
103 1.0585387434
104 1.0740592997
105 1.1121276396
106 1.1123446000
107 1.1160357004
108 1.1205349195
109 1.1354790116
110 1.1474496691
111 1.1675163795
112 1.1876101004
113 1.1966672667
114 1.1984777948
115 1.2160020312
116 1.2586832351
117 1.2588992447
118 1.2604785587
119 1.2619265143
120 1.2826283433
121 1.3055054508
122 1.3201963210
123 1.3527753828
124 1.3831156950
125 1.4150086066
126 1.4306214975
127 1.4410974116
128 1.4489186090
129 1.4630822144
130 1.5151918499
131 1.5249220642
132 1.5279255619
133 1.5377884579
134 1.5939617326
135 1.6172499527
136 1.6449771569
137 1.6696055389
138 1.7070282168
139 1.7165303813
140 1.7262281614
141 1.7328404902
142 1.7906123350
143 1.8046951609
144 1.8213626581
145 1.8389345171
146 1.8476399257
147 1.8528530765
148 1.8585963034
149 1.9030185092
150 1.9483352109
151 1.9553222213
152 1.9593316019
153 1.9860654347
154 2.0027437226
155 2.0051389903
156 2.0390766861
157 2.0751368209
158 2.0821264314
159 2.0886079833
160 2.1084372828
161 2.1882883662
162 2.2121773131
163 2.2151573988
164 2.2693605838
165 2.2705214686
166 2.3536275460
167 2.3768986886
168 2.3982692025
169 2.4075367635
170 2.4175494720
171 2.6006607674
172 2.6157384045
173 2.6281046967
174 2.7693634098
175 2.8665049326
176 2.8723866946
177 2.8961208143
178 2.9680417073
179 3.1056970479
180 3.1307757096
181 3.1309000793
182 3.1873391118
183 3.2001972827
184 3.2144029535
185 3.2439868920
186 3.2518907408
187 3.2519906520
188 3.3053938606
189 3.3769526911
190 3.3931412087
191 3.3985226420
192 3.4548686196
193 3.4901404147
194 3.5178184001
195 3.5392053247
196 3.5587409331
197 3.5692858143
198 3.5742662948
199 3.5951945890
200 3.5990554724
201 3.6297288490
202 3.6447987761
203 3.7196466380
204 3.7323200785
205 3.7680746831
206 3.8042409508
207 3.8189239905
208 3.8311458309
209 3.8585962407
210 3.9201166752
211 3.9241528590
212 3.9318824594
213 3.9354513992
214 3.9556187711
215 3.9571932393
216 3.9612472036
217 4.0000831435
218 4.0492804783
219 4.0522464954
220 4.1124078223
221 4.1356889696
222 4.1709839308
223 4.1945507237
224 4.2162491058
225 4.2432360463
226 4.2504942985
227 4.2654339777
228 4.2986049574
229 4.3151094097
230 4.3762962473
231 4.3812327012
232 4.4713993850
233 4.5444020395
234 4.5673784732
235 4.5749518753
236 4.6092507231
237 4.6203327466
238 4.6756048333
239 4.6791869123
240 4.7518656754
241 4.7760150815
242 4.8109153133
243 4.8337846622
244 4.9295341331
245 4.9754335098
246 5.0023038765
247 5.0435978414
248 5.0648451439
249 5.0825705764
250 5.0979450915
251 5.1389569213
252 5.1497393434
253 5.3843253896
254 5.3930884117
255 5.4549292777
256 5.4782570641
257 5.5665671259
258 5.6682804195
259 5.6937245245
260 5.7908184636
261 5.9139056341
262 5.9173020880
263 5.9179367255
264 6.0087579042
265 6.2209766469
266 6.2835262552
267 6.2944640345
268 6.4411451112
269 6.8867722684
270 6.9427176278
271 7.1499239995
272 7.7113587530
273 14.9054763457
274 15.7696804011
275 17.1463819072
276 17.2406096891
======== ================
.. >>>>> [ RES MEM : 6.559753 GB ] [ VIRT MEM : 13.019817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.727019 s ] [ CPU TIME: 12033.789233 s ] <<<<< ..
* SCF energy -153.6394590447866
.. >>>>> [ RES MEM : 6.559753 GB ] [ VIRT MEM : 13.019817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.351359 s ] [ CPU TIME: 12056.270804 s ] <<<<< ..
Wall time: 0:03:19

470
CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.cis.out Normal file
View File

@ -0,0 +1,470 @@
Date: 11/02/2021 21:58:31
===============
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_D4h
Task server running : tcp://172.28.0.80:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.036838 s ] [ CPU TIME: 0.030041 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056576 s ] [ CPU TIME: 0.030602 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.021507 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082016 s ] [ CPU TIME: 0.870611 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.021507 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090023 s ] [ CPU TIME: 1.294496 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021507 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090544 s ] [ CPU TIME: 1.322491 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021507 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093981 s ] [ CPU TIME: 1.504699 s ] <<<<< ..
* mo_num 80
Read mo_coef
* N_int 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022064 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.129076 s ] [ CPU TIME: 3.202169 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022064 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.129672 s ] [ CPU TIME: 3.239408 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.025127 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.137984 s ] [ CPU TIME: 3.735757 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025127 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139862 s ] [ CPU TIME: 3.852651 s ] <<<<< ..
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025127 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.175002 s ] [ CPU TIME: 6.057786 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.025337 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.189019 s ] [ CPU TIME: 6.903804 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025375 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207848 s ] [ CPU TIME: 8.100473 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.025387 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.211131 s ] [ CPU TIME: 8.291677 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.025410 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.214953 s ] [ CPU TIME: 8.514872 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.025551 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.220079 s ] [ CPU TIME: 8.835895 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.025551 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.220720 s ] [ CPU TIME: 8.877124 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.027027 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.359243 s ] [ CPU TIME: 16.373274 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.027168 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.362064 s ] [ CPU TIME: 16.552910 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.027187 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.364627 s ] [ CPU TIME: 16.716143 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.027191 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.367090 s ] [ CPU TIME: 16.872877 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.3832054138184 MB
Number of AO integrals : 3212443
cpu time : 101.843239000000 s
wall time : 1.75254201889038 s ( x 58.1117245134481 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.076588 GB ] [ VIRT MEM : 5.170429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.975509 s ] [ CPU TIME: 110.879340 s ] <<<<< ..
Buffers : 17.57608 MB / core
85.71429 % in 3.47763895988464 s 98.2743568420410 MB
Molecular integrals provided:
Size of MO map 98.2742996215820 MB
Number of MO integrals: 5250417
cpu time : 285.370551000000 s
wall time : 4.32898497581482 s ( x 65.9208919860680 )
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.126762 GB ] [ VIRT MEM : 7.785912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.594144 s ] [ CPU TIME: 416.752119 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.126762 GB ] [ VIRT MEM : 7.785912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.619011 s ] [ CPU TIME: 417.941761 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.129814 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.635077 s ] [ CPU TIME: 418.970249 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.129814 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.636020 s ] [ CPU TIME: 419.036244 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.130013 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.639469 s ] [ CPU TIME: 419.277712 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.130013 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.650101 s ] [ CPU TIME: 420.030180 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.130013 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.653655 s ] [ CPU TIME: 420.281780 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.130215 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.655070 s ] [ CPU TIME: 420.381801 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.130665 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.656035 s ] [ CPU TIME: 420.448686 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.130665 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.656307 s ] [ CPU TIME: 420.468400 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ RES MEM : 1.130665 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.656582 s ] [ CPU TIME: 420.488067 s ] <<<<< ..
* Energy of state 1 -153.5951278917076
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.130665 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.657480 s ] [ CPU TIME: 420.550436 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 76
Active MOs:
5 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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.178974 GB ] [ VIRT MEM : 7.910160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.694126 s ] [ CPU TIME: 423.105740 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.179218 GB ] [ VIRT MEM : 7.915386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.695235 s ] [ CPU TIME: 423.184300 s ] <<<<< ..
* Number of occupation patterns 661
.. >>>>> [ RES MEM : 1.186104 GB ] [ VIRT MEM : 7.923599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.708637 s ] [ CPU TIME: 424.129704 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.186104 GB ] [ VIRT MEM : 7.923599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.709706 s ] [ CPU TIME: 424.205098 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.186348 GB ] [ VIRT MEM : 7.923607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.710836 s ] [ CPU TIME: 424.276741 s ] <<<<< ..
* Number of unique beta determinants 661
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.187496 GB ] [ VIRT MEM : 7.926605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.722330 s ] [ CPU TIME: 425.049178 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of unique alpha determinants 661
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.187958 GB ] [ VIRT MEM : 7.929604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.731855 s ] [ CPU TIME: 425.715660 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.187958 GB ] [ VIRT MEM : 7.929604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.732150 s ] [ CPU TIME: 425.736703 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 1321
* Number of threads for diagonalization 72
* Memory(Gb) 0.3829188644886017E-02
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.5951315565 0.000002 0.544E-02 -153.5616114629 0.000001 0.333E-01 -153.6474429681 1.999999 0.247E-01
2 -153.5994249796 0.000000 0.282E-03 -153.5801966679 0.000001 0.155E-02 -152.3229869395 0.000288 0.875E+03
3 -153.5997463957 0.000000 0.299E-04 -153.5815123723 0.000000 0.102E-03 -152.9484263295 0.000584 0.462E+02
4 -153.5998040016 0.000000 0.560E-05 -153.5817222643 0.000000 0.405E-04 -153.1913856335 0.001952 0.429E+00
5 -153.5998132878 0.000000 0.967E-06 -153.5817654955 0.000000 0.378E-05 -153.3237990184 0.067684 0.293E+01
6 -153.5998144492 0.000000 0.210E-06 -153.5817710702 0.000000 0.875E-06 -153.3410203713 0.117851 0.699E+01
7 -153.5998147150 0.000000 0.361E-07 -153.5817727560 0.000000 0.255E-06 -153.3456994625 0.118686 0.642E+01
8 -153.5998147674 0.000000 0.845E-08 -153.5817730771 0.000000 0.425E-07 -153.3501304745 0.133569 0.678E+01
9 -153.5998147779 0.000000 0.183E-08 -153.5817731248 0.000000 0.752E-08 -153.3466289084 0.009071 0.181E+00
10 -153.5998147804 0.000000 0.404E-09 -153.5817731347 0.000000 0.149E-08 -153.3539361832 0.025226 0.922E-01
11 -153.5998147809 0.000000 0.784E-10 -153.5817731365 0.000000 0.296E-09 -153.3542806202 0.016182 0.541E-01
12 -153.5998147810 0.000000 0.122E-10 -153.5817731369 0.000000 0.582E-10 -153.3587196442 0.028419 0.107E+00
13 -153.5998147810 0.000000 0.404E-11 -153.5817731370 0.000000 0.168E-10 -153.3628797338 0.031649 0.363E-01
14 -153.5998147810 0.000000 0.197E-11 -153.5817731370 0.000000 0.449E-11 -153.3682833579 0.019335 0.276E-01
1 -153.5998147810 0.000000 0.197E-11 -153.5817731370 0.000000 0.448E-11 -153.3682833579 0.019335 0.276E-01
2 -153.5998147810 0.000000 0.287E-11 -153.5817731370 0.000000 0.274E-11 -153.3693826301 0.025149 0.197E-01
3 -153.5998147810 0.000000 0.446E-10 -153.5817731371 0.000000 0.323E-10 -153.3742850457 0.071611 0.175E+02
4 -153.5998147810 0.000000 0.155E-10 -153.5817731371 0.000000 0.784E-11 -153.3689688535 0.019416 0.776E-02
5 -153.5998147810 0.000000 0.359E-12 -153.5817731371 0.000000 0.182E-12 -153.3693428934 0.013345 0.176E-01
6 -153.5998147810 0.000000 0.154E-12 -153.5817731371 0.000000 0.235E-12 -153.3700435024 0.016042 0.364E-01
7 -153.5998147810 0.000000 0.250E-12 -153.5817731371 0.000000 0.588E-12 -153.4036735824 0.304032 0.306E+00
8 -153.5998147810 0.000000 0.749E-14 -153.5817731371 0.000000 0.294E-13 -153.4198663840 0.315156 0.354E-01
9 -153.5998147810 0.000000 0.639E-15 -153.5817731371 0.000000 0.258E-14 -153.4254415681 0.230825 0.631E-01
10 -153.5998147810 0.000000 0.137E-15 -153.5817731371 0.000000 0.810E-15 -153.4303197794 0.162580 0.289E-01
11 -153.5998147810 0.000000 0.404E-16 -153.5817731371 0.000000 0.234E-15 -153.4348539363 0.115903 0.715E-01
12 -153.5998147810 0.000000 0.125E-16 -153.5817731371 0.000000 0.698E-16 -153.4389526133 0.079282 0.193E-01
13 -153.5998147810 0.000000 0.373E-17 -153.5817731371 0.000000 0.229E-16 -153.4407069503 0.052674 0.204E+00
14 -153.5998147810 0.000000 0.140E-17 -153.5817731371 0.000000 0.717E-17 -153.4415400383 0.028204 0.160E-01
1 -153.5998147810 0.000000 0.144E-17 -153.5817731371 0.000000 0.725E-17 -153.4415400383 0.028204 0.160E-01
2 -153.5998147810 0.000000 0.706E-18 -153.5817731371 0.000000 0.169E-16 -153.4462029800 0.060980 0.697E+01
3 -153.5998147810 0.000000 0.250E-18 -153.5817731371 0.000000 0.206E-17 -153.4427089925 0.027175 0.252E-01
4 -153.5998147810 0.000000 0.125E-18 -153.5817731371 0.000000 0.116E-17 -153.4433452389 0.026076 0.549E-01
5 -153.5998147810 0.000000 0.290E-19 -153.5817731371 0.000000 0.130E-17 -153.4436171444 0.026904 0.437E-01
6 -153.5998147810 0.000000 0.876E-20 -153.5817731371 0.000000 0.845E-18 -153.4435608614 0.025805 0.537E-01
7 -153.5998147810 0.000000 0.434E-20 -153.5817731371 0.000000 0.839E-19 -153.4434299327 0.020054 0.612E-01
8 -153.5998147810 0.000000 0.114E-20 -153.5817731371 0.000000 0.504E-20 -153.4435281141 0.013585 0.603E-02
9 -153.5998147810 0.000000 0.687E-21 -153.5817731371 0.000000 0.830E-20 -153.4436743742 0.010109 0.372E-02
10 -153.5998147810 0.000000 0.885E-21 -153.5817731371 0.000000 0.289E-20 -153.4437928345 0.007822 0.496E-01
11 -153.5998147810 0.000000 0.115E-21 -153.5817731371 0.000000 0.174E-21 -153.4439116111 0.005716 0.485E-01
12 -153.5998147810 0.000000 0.457E-20 -153.5817731371 0.000000 0.325E-20 -153.4439593262 0.004406 0.969E-02
13 -153.5998147810 0.000000 0.249E-21 -153.5817731371 0.000000 0.587E-20 -153.4440156199 0.003921 0.500E-01
14 -153.5998147810 0.000000 0.190E-21 -153.5817731371 0.000000 0.871E-21 -153.4440719712 0.003489 0.119E+00
1 -153.5998147810 0.000000 0.457E-22 -153.5817731371 0.000000 0.432E-21 -153.4440719712 0.003489 0.119E+00
2 -153.5998147810 0.000000 0.421E-21 -153.5817731371 0.000000 0.154E-20 -153.4440213611 0.002885 0.103E-01
3 -153.5998147810 0.000000 0.559E-21 -153.5817731371 0.000000 0.198E-21 -153.4440931076 0.003333 0.939E-01
4 -153.5998147810 0.000000 0.154E-20 -153.5817731371 0.000000 0.723E-21 -153.4440682745 0.002679 0.176E-01
5 -153.5998147810 0.000000 0.458E-21 -153.5817731371 0.000000 0.639E-21 -153.4441719425 0.003409 0.193E+00
6 -153.5998147810 0.000000 0.245E-21 -153.5817731371 0.000000 0.993E-22 -153.4441439451 0.002884 0.108E+00
7 -153.5998147810 0.000000 0.755E-20 -153.5817731371 0.000000 0.158E-20 -153.4441524126 0.002613 0.120E+00
8 -153.5998147810 0.000000 0.921E-22 -153.5817731371 0.000000 0.188E-21 -153.4441427202 0.002053 0.123E+00
9 -153.5998147810 0.000000 0.184E-20 -153.5817731371 0.000000 0.578E-22 -153.4440869238 0.000823 0.700E-02
10 -153.5998147810 0.000000 0.196E-23 -153.5817731371 0.000000 0.720E-20 -153.4441010339 0.000385 0.143E-02
11 -153.5998147810 0.000000 0.769E-20 -153.5817731371 0.000000 0.752E-21 -153.4441190993 0.000187 0.161E-02
12 -153.5998147810 0.000000 0.119E-20 -153.5817731371 0.000000 0.105E-19 -153.4441358936 0.000094 0.168E-03
13 -153.5998147810 0.000000 0.621E-20 -153.5817731371 0.000000 0.319E-20 -153.4441473532 0.000064 0.210E-04
14 -153.5998147810 0.000000 0.279E-20 -153.5817731371 0.000000 0.257E-20 -153.4441545836 0.000051 0.326E-04
1 -153.5998147810 0.000000 0.138E-21 -153.5817731371 0.000000 0.477E-21 -153.4441545836 0.000051 0.326E-04
2 -153.5998147810 0.000000 0.108E-21 -153.5817731371 0.000000 0.114E-20 -153.4441679449 0.000149 0.214E-01
3 -153.5998147810 0.000000 0.547E-21 -153.5817731371 0.000000 0.829E-22 -153.4441587285 0.000040 0.274E-04
4 -153.5998147810 0.000000 0.466E-20 -153.5817731371 0.000000 0.634E-20 -153.4441607863 0.000026 0.818E-05
5 -153.5998147810 0.000000 0.313E-21 -153.5817731371 0.000000 0.819E-22 -153.4441629314 0.000017 0.183E-04
6 -153.5998147810 0.000000 0.149E-20 -153.5817731371 0.000000 0.125E-20 -153.4441650370 0.000016 0.765E-05
7 -153.5998147810 0.000000 0.239E-20 -153.5817731371 0.000000 0.359E-20 -153.4441668673 0.000011 0.246E-04
8 -153.5998147810 0.000000 0.103E-21 -153.5817731371 0.000000 0.585E-21 -153.4441691204 0.000008 0.177E-04
9 -153.5998147810 0.000000 0.190E-20 -153.5817731371 0.000000 0.731E-22 -153.4441717077 0.000008 0.283E-05
10 -153.5998147810 0.000000 0.216E-20 -153.5817731371 0.000000 0.108E-21 -153.4441736874 0.000008 0.338E-05
11 -153.5998147810 0.000000 0.254E-20 -153.5817731371 0.000000 0.355E-20 -153.4441751904 0.000009 0.592E-05
12 -153.5998147810 0.000000 0.179E-21 -153.5817731371 0.000000 0.399E-20 -153.4441762701 0.000009 0.176E-04
13 -153.5998147810 0.000000 0.688E-22 -153.5817731371 0.000000 0.163E-22 -153.4441768645 0.000008 0.682E-05
14 -153.5998147810 0.000000 0.236E-21 -153.5817731371 0.000000 0.533E-23 -153.4441772764 0.000007 0.639E-06
1 -153.5998147810 0.000000 0.994E-22 -153.5817731371 0.000000 0.839E-22 -153.4441772764 0.000007 0.639E-06
2 -153.5998147810 0.000000 0.735E-21 -153.5817731371 0.000000 0.133E-20 -153.4441774753 0.000006 0.216E-04
3 -153.5998147810 0.000000 0.142E-20 -153.5817731371 0.000000 0.247E-20 -153.4441775676 0.000005 0.577E-04
4 -153.5998147810 0.000000 0.107E-21 -153.5817731371 0.000000 0.332E-21 -153.4441776239 0.000004 0.322E-05
5 -153.5998147810 0.000000 0.540E-22 -153.5817731371 0.000000 0.198E-20 -153.4441776441 0.000003 0.387E-05
6 -153.5998147810 0.000000 0.274E-21 -153.5817731371 0.000000 0.196E-20 -153.4441776742 0.000002 0.358E-05
7 -153.5998147810 0.000000 0.233E-21 -153.5817731371 0.000000 0.122E-20 -153.4441777171 0.000002 0.298E-05
8 -153.5998147810 0.000000 0.452E-21 -153.5817731371 0.000000 0.612E-20 -153.4441777714 0.000001 0.727E-05
9 -153.5998147810 0.000000 0.347E-20 -153.5817731371 0.000000 0.132E-20 -153.4441778172 0.000001 0.380E-05
10 -153.5998147810 0.000000 0.806E-21 -153.5817731371 0.000000 0.178E-20 -153.4441778517 0.000001 0.665E-06
11 -153.5998147810 0.000000 0.675E-20 -153.5817731371 0.000000 0.516E-21 -153.4441778711 0.000001 0.182E-07
12 -153.5998147810 0.000000 0.524E-21 -153.5817731371 0.000000 0.158E-20 -153.4441778851 0.000001 0.207E-07
13 -153.5998147810 0.000000 0.355E-22 -153.5817731371 0.000000 0.678E-21 -153.4441778965 0.000000 0.382E-06
14 -153.5998147810 0.000000 0.799E-21 -153.5817731371 0.000000 0.303E-20 -153.4441779137 0.000000 0.627E-06
1 -153.5998147810 0.000000 0.291E-21 -153.5817731371 0.000000 0.584E-22 -153.4441779137 0.000000 0.627E-06
2 -153.5998147810 0.000000 0.282E-21 -153.5817731371 0.000000 0.690E-21 -153.4441780942 0.000002 0.344E-03
3 -153.5998147810 0.000000 0.362E-21 -153.5817731371 0.000000 0.100E-20 -153.4441779283 0.000000 0.187E-05
4 -153.5998147810 0.000000 0.137E-21 -153.5817731371 0.000000 0.546E-21 -153.4441779323 0.000000 0.884E-06
5 -153.5998147810 0.000000 0.266E-20 -153.5817731371 0.000000 0.116E-20 -153.4441779343 0.000000 0.587E-07
6 -153.5998147810 0.000000 0.135E-21 -153.5817731371 0.000000 0.254E-20 -153.4441779361 0.000000 0.454E-08
7 -153.5998147810 0.000000 0.179E-21 -153.5817731371 0.000000 0.202E-20 -153.4441779356 0.000000 0.139E-07
8 -153.5998147810 0.000000 0.634E-21 -153.5817731371 0.000000 0.356E-21 -153.4441779361 0.000000 0.186E-06
9 -153.5998147810 0.000000 0.959E-22 -153.5817731371 0.000000 0.490E-21 -153.4441779379 0.000000 0.111E-06
10 -153.5998147810 0.000000 0.656E-20 -153.5817731371 0.000000 0.158E-20 -153.4441779399 0.000000 0.622E-07
11 -153.5998147810 0.000000 0.125E-20 -153.5817731371 0.000000 0.149E-20 -153.4441779415 0.000000 0.609E-07
12 -153.5998147810 0.000000 0.896E-20 -153.5817731371 0.000000 0.157E-19 -153.4441779424 0.000000 0.407E-07
13 -153.5998147810 0.000000 0.217E-20 -153.5817731371 0.000000 0.598E-21 -153.4441779431 0.000000 0.394E-07
14 -153.5998147810 0.000000 0.245E-20 -153.5817731371 0.000000 0.591E-21 -153.4441779438 0.000000 0.474E-07
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.196316 GB ] [ VIRT MEM : 7.945892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.099551 s ] [ CPU TIME: 594.749640 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.196316 GB ] [ VIRT MEM : 7.945892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.100025 s ] [ CPU TIME: 594.784265 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 8
* Number of determinants 1321
* Number of threads for diagonalization 72
* Memory(Gb) 0.5944125354290009E-02
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.5998147810 0.000000 0.947E-22 -153.5817731371 0.000000 0.907E-22 -153.4441779438 0.000000 0.467E-07
2 -153.5998147810 0.000000 0.481E-21 -153.5817731371 0.000000 0.189E-20 -153.4441779530 0.000000 0.156E-04
3 -153.5998147810 0.000000 0.540E-21 -153.5817731371 0.000000 0.572E-22 -153.4441779453 0.000000 0.177E-07
4 -153.5998147810 0.000000 0.491E-21 -153.5817731371 0.000000 0.444E-21 -153.4441779459 0.000000 0.325E-06
5 -153.5998147810 0.000000 0.819E-23 -153.5817731371 0.000000 0.217E-20 -153.4441779466 0.000000 0.831E-07
6 -153.5998147810 0.000000 0.594E-20 -153.5817731371 0.000000 0.715E-21 -153.4441779466 0.000000 0.251E-07
7 -153.5998147810 0.000000 0.150E-21 -153.5817731371 0.000000 0.192E-20 -153.4441779464 0.000000 0.105E-07
8 -153.5998147810 0.000000 0.117E-19 -153.5817731371 0.000000 0.496E-20 -153.4441779466 0.000000 0.128E-07
9 -153.5998147810 0.000000 0.152E-20 -153.5817731371 0.000000 0.703E-21 -153.4441779474 0.000000 0.490E-07
10 -153.5998147810 0.000000 0.314E-20 -153.5817731371 0.000000 0.639E-22 -153.4441779480 0.000000 0.103E-07
11 -153.5998147810 0.000000 0.705E-21 -153.5817731371 0.000000 0.415E-20 -153.4441779486 0.000000 0.318E-08
12 -153.5998147810 0.000000 0.121E-20 -153.5817731371 0.000000 0.255E-19 -153.4441779491 0.000000 0.488E-08
13 -153.5998147810 0.000000 0.153E-20 -153.5817731371 0.000000 0.217E-21 -153.4441779497 0.000000 0.113E-08
14 -153.5998147810 0.000000 0.161E-19 -153.5817731371 0.000000 0.564E-21 -153.4441779500 0.000000 0.191E-08
1 -153.5998147810 0.000000 0.188E-22 -153.5817731371 0.000000 0.654E-21 -153.4441779500 0.000000 0.191E-08
2 -153.5998147810 0.000000 0.304E-22 -153.5817731371 0.000000 0.222E-22 -153.4441779507 0.000000 0.962E-06
3 -153.5998147810 0.000000 0.276E-20 -153.5817731371 0.000000 0.105E-20 -153.4441779503 0.000000 0.243E-09
4 -153.5998147810 0.000000 0.150E-20 -153.5817731371 0.000000 0.812E-20 -153.4441779505 0.000000 0.208E-06
5 -153.5998147810 0.000000 0.216E-20 -153.5817731371 0.000000 0.273E-20 -153.4441779505 0.000000 0.141E-06
6 -153.5998147810 0.000000 0.323E-22 -153.5817731371 0.000000 0.156E-21 -153.4441779505 0.000000 0.189E-07
7 -153.5998147810 0.000000 0.295E-20 -153.5817731371 0.000000 0.409E-20 -153.4441779506 0.000000 0.529E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.200024 GB ] [ VIRT MEM : 7.947151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.540524 s ] [ CPU TIME: 626.417144 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.200024 GB ] [ VIRT MEM : 7.947151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.540856 s ] [ CPU TIME: 626.441045 s ] <<<<< ..
* Energy of state 1 -153.5998147810278
* S^2 of state 1 0.1787066830787069E-25
* Energy of state 2 -153.5817731370529
* S^2 of state 2 0.5368710364852189E-24
* Energy of state 3 -153.4441779505771
* S^2 of state 3 0.5036536541335854E-09
N_det = 1321
******************************
Energies of the states:
1 -153.599814781028
2 -153.581773137053
3 -153.444177950577
******************************
Excitation energies
2 1.804164397486829E-002
3 0.155636830450703
* Saved determinants 1321
Wall time: 0:00:11

5
CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.fc.out Normal file
View File

@ -0,0 +1,5 @@
Core : (1, 2, 3, 4)
Inactive
Active : (5, 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)
Virtual
Deleted

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