CBD/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.natorb.out
2021-04-14 11:41:05 +02:00

202 lines
8.7 KiB
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Date: 25/02/2021 23:14:31
===============
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://172.28.0.166:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.017948 s ] [ CPU TIME: 0.031134 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023669 s ] [ CPU TIME: 0.031602 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.036903 s ] [ CPU TIME: 0.032297 s ] <<<<< ..
* mo_num 80
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045555 s ] [ CPU TIME: 0.033314 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091945 s ] [ CPU TIME: 1.445822 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116452 s ] [ CPU TIME: 2.954669 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 11470147
* Dimension of the psi arrays 11470147
* N_int 2
Read psi_det
* Number of unique beta determinants 1083258
* Number of unique alpha determinants 1083258
Read psi_coef 11470147 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.419880 GB ] [ VIRT MEM : 7.408749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.898265 s ] [ CPU TIME: 2425.615642 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 : 2.419949 GB ] [ VIRT MEM : 7.408749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.924973 s ] [ CPU TIME: 2427.506706 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 1.9844307813 9.9844307813
6 1.9803911971 11.9648219784
7 1.9803373964 13.9451593748
8 1.9775981609 15.9227575357
9 1.9760585854 17.8988161212
10 1.9683870866 19.8672032078
11 1.9682728021 21.8354760099
12 1.9659345404 23.8014105503
13 1.9168635473 25.7182740976
14 1.0616405929 26.7799146904
15 0.9236846490 27.7035993394
16 0.0706926350 27.7742919744
17 0.0206392239 27.7949311983
18 0.0203272509 27.8152584492
19 0.0176669095 27.8329253587
20 0.0173225968 27.8502479555
21 0.0155818413 27.8658297968
22 0.0137771480 27.8796069448
23 0.0137695230 27.8933764678
24 0.0098780839 27.9032545516
25 0.0072998594 27.9105544110
26 0.0071488119 27.9177032230
27 0.0061338256 27.9238370486
28 0.0059224770 27.9297595256
29 0.0056400693 27.9353995948
30 0.0053788296 27.9407784244
31 0.0050448975 27.9458233219
32 0.0049722754 27.9507955973
33 0.0045545127 27.9553501100
34 0.0040493576 27.9593994676
35 0.0031766899 27.9625761575
36 0.0031645940 27.9657407514
37 0.0024846870 27.9682254384
38 0.0024650618 27.9706905001
39 0.0024528441 27.9731433442
40 0.0022908415 27.9754341858
41 0.0022522491 27.9776864349
42 0.0021543871 27.9798408220
43 0.0016322077 27.9814730297
44 0.0016119723 27.9830850020
45 0.0013835022 27.9844685043
46 0.0012544746 27.9857229789
47 0.0011982195 27.9869211984
48 0.0011875229 27.9881087213
49 0.0011866585 27.9892953798
50 0.0010658746 27.9903612544
51 0.0010022118 27.9913634662
52 0.0009363468 27.9922998130
53 0.0009357306 27.9932355436
54 0.0009199681 27.9941555117
55 0.0007580857 27.9949135974
56 0.0005492326 27.9954628301
57 0.0005276575 27.9959904876
58 0.0004524951 27.9964429827
59 0.0003712158 27.9968141986
60 0.0003711662 27.9971853648
61 0.0003247310 27.9975100957
62 0.0002908470 27.9978009427
63 0.0002830169 27.9980839597
64 0.0002661638 27.9983501235
65 0.0002414669 27.9985915905
66 0.0002361124 27.9988277028
67 0.0002127969 27.9990404997
68 0.0001679402 27.9992084399
69 0.0001242199 27.9993326597
70 0.0001147082 27.9994473680
71 0.0001119120 27.9995592800
72 0.0000835712 27.9996428512
73 0.0000785720 27.9997214231
74 0.0000638948 27.9997853180
75 0.0000620490 27.9998473670
76 0.0000603008 27.9999076678
77 0.0000327225 27.9999403903
78 0.0000301730 27.9999705633
79 0.0000182889 27.9999888522
80 0.0000111478 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.428528 GB ] [ VIRT MEM : 7.494877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.947282 s ] [ CPU TIME: 2429.084404 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.428528 GB ] [ VIRT MEM : 7.494877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.948219 s ] [ CPU TIME: 2429.150637 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:05