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Mickaël Véril 2020-11-16 09:46:09 +01:00
parent 8995ff7739
commit d60a5b1a2c
28 changed files with 109299 additions and 0 deletions
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pyrazine/cc-pvdz/pyrazine.nofci.out
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@ -4526,3 +4526,323 @@ Iter Energy S^2 Residual
5 -263.4445048228 0.009658 0.955E-07
6 -263.4445049950 0.009654 0.156E-07
7 -263.4445050501 0.009651 0.431E-08
8 -263.4445050634 0.009650 0.972E-09
9 -263.4445050662 0.009651 0.176E-09
10 -263.4445050667 0.009651 0.291E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 65.440987 GB ] [ VIRT MEM : 83.756443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 172902.300898 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 24.503597 GB ] [ VIRT MEM : 35.318924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 172906.244960 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -263.4445050667167
* S^2 of state 1 0.9651185721396401E-02
* Saved determinants 41942943
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.252674 GB ] [ VIRT MEM : 27.901531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173433.284499 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41908887
.. >>>>> [ RES MEM : 23.252674 GB ] [ VIRT MEM : 27.901531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173433.374841 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41908887
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4445050667167
.. >>>>> [ RES MEM : 30.597900 GB ] [ VIRT MEM : 35.248055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173467.911743 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41908887
.. >>>>> [ RES MEM : 30.597900 GB ] [ VIRT MEM : 35.248055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173467.998423 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41908887
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42980978
* Number of fragmented tasks 17294
* Number of threads for PT2 72
* Memory (Gb) 36.89253531578928
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5730400653 0.132E-02 0.7603770092 0.0228290006 3673.6772
4 -263.5738117674 0.135E-02 0.7669725367 0.0229411622 4527.7030
5 -263.5760033325 0.263E-02 0.7810226800 0.0233000464 5488.6657
6 -263.5754288966 0.220E-02 0.7765703563 0.0232239921 6201.0535
7 -263.5752561393 0.185E-02 0.7753810891 0.0231931012 6894.3611
8 -263.5752291883 0.155E-02 0.7743120563 0.0232188427 7721.1345
9 -263.5744550395 0.155E-02 0.7695786987 0.0230893592 8489.6834
10 -263.5742296874 0.140E-02 0.7683036879 0.0230448251 8839.6869
11 -263.5741845180 0.127E-02 0.7681011289 0.0230303873 8964.3894
12 -263.5738729101 0.116E-02 0.7656706218 0.0229986457 9571.6601
13 -263.5738375717 0.107E-02 0.7659685422 0.0229727695 9880.2601
14 -263.5739813424 0.996E-03 0.7679077598 0.0229713207 10420.3556
15 -263.5739665994 0.926E-03 0.7675170434 0.0229751572 10985.9852
16 -263.5736479470 0.924E-03 0.7654922987 0.0229231787 11025.1299
17 -263.5736113993 0.865E-03 0.7657992427 0.0228989280 11229.4242
18 -263.5736747332 0.818E-03 0.7665859212 0.0229019551 11779.0124
19 -263.5737158014 0.774E-03 0.7672820348 0.0228981931 12467.0082
20 -263.5739537633 0.756E-03 0.7693437066 0.0229246705 13156.5434
21 -263.5739208520 0.719E-03 0.7688415795 0.0229250504 13361.3263
22 -263.5738698900 0.688E-03 0.7680532418 0.0229294786 13516.3658
23 -263.5740573302 0.685E-03 0.7691093265 0.0229634748 13957.9839
24 -263.5742775190 0.692E-03 0.7702028534 0.0230087572 14147.7455
25 -263.5741759910 0.671E-03 0.7696024891 0.0229917295 14310.9727
26 -263.5741125215 0.648E-03 0.7695743789 0.0229743028 14406.1162
27 -263.5741308025 0.623E-03 0.7699372383 0.0229687424 15045.9631
28 -263.5742062793 0.605E-03 0.7704140793 0.0229794159 15657.0756
29 -263.5741502666 0.584E-03 0.7704620856 0.0229553294 16217.9660
30 -263.5740203148 0.579E-03 0.7698411247 0.0229273371 16790.0670
31 -263.5738653686 0.582E-03 0.7691625779 0.0228945897 16935.8833
32 -263.5741140674 0.616E-03 0.7709384072 0.0229296837 17430.5572
33 -263.5741639272 0.609E-03 0.7710856068 0.0229401935 17613.3894
34 -263.5741483438 0.591E-03 0.7713854812 0.0229282871 18229.7426
35 -263.5740776346 0.573E-03 0.7710261560 0.0229125804 18452.5131
36 -263.5739674646 0.567E-03 0.7703500993 0.0228914768 18624.3591
37 -263.5740175134 0.554E-03 0.7704463485 0.0229074451 19070.7269
38 -263.5741499788 0.555E-03 0.7709871780 0.0229374976 19117.8061
39 -263.5741429715 0.541E-03 0.7707966025 0.0229392841 19241.5309
40 -263.5741137456 0.540E-03 0.7702971900 0.0229462686 19401.3989
41 -263.5740391131 0.532E-03 0.7696589649 0.0229377419 19955.2200
42 -263.5740478067 0.519E-03 0.7697545408 0.0229369820 20369.7985
43 -263.5739911390 0.510E-03 0.7692045803 0.0229326664 20805.9240
44 -263.5740543407 0.496E-03 0.7696334594 0.0229424534 21109.9391
45 -263.5741956147 0.499E-03 0.7707744346 0.0229574427 21340.6935
46 -263.5741308964 0.493E-03 0.7704046372 0.0229460893 21520.2922
47 -263.5739217613 0.526E-03 0.7690297012 0.0229138741 21820.0903
48 -263.5738331407 0.521E-03 0.7684916202 0.0228988839 22083.9605
49 -263.5738214048 0.511E-03 0.7683795893 0.0228966206 22293.4622
50 -263.5739089530 0.508E-03 0.7691367323 0.0229060686 22482.1317
51 -263.5738741426 0.499E-03 0.7689202461 0.0229000373 22706.6137
52 -263.5737973038 0.495E-03 0.7685326040 0.0228846984 22891.5181
53 -263.5737986845 0.480E-03 0.7685236839 0.0228858705 23063.5356
54 -263.5738518346 0.474E-03 0.7688062347 0.0228963748 23179.3681
55 -263.5739305343 0.472E-03 0.7692261451 0.0229104171 23331.4927
56 -263.5740170348 0.472E-03 0.7697499943 0.0229250409 23665.4259
58 -263.5741053334 0.455E-03 0.7702792421 0.0229406928 24026.1121
62 -263.5744114760 0.469E-03 0.7719958238 0.0229944075 24152.8545
63 -263.5744631113 0.464E-03 0.7723716893 0.0230009848 24518.9580
64 -263.5745818026 0.458E-03 0.7730611354 0.0230210395 24672.7180
65 -263.5745260463 0.455E-03 0.7727076222 0.0230127797 24759.6980
67 -263.5744051748 0.450E-03 0.7719209009 0.0229939354 25084.8741
68 -263.5745239711 0.459E-03 0.7727001625 0.0230129042 25087.0933
69 -263.5745107720 0.452E-03 0.7726788024 0.0230092323 25185.7428
70 -263.5746210857 0.459E-03 0.7731734545 0.0230328169 25402.7383
71 -263.5745663540 0.456E-03 0.7728718464 0.0230229764 25542.5212
72 -263.5745644066 0.450E-03 0.7728438700 0.0230236545 25697.0148
73 -263.5745339684 0.446E-03 0.7724907095 0.0230231607 25731.0129
74 -263.5745070526 0.441E-03 0.7723050580 0.0230190158 26019.6442
75 -263.5745743485 0.440E-03 0.7728325199 0.0230274186 26212.3212
77 -263.5744973127 0.433E-03 0.7721296411 0.0230198606 26491.7502
78 -263.5745382146 0.430E-03 0.7725030455 0.0230229020 26631.3722
79 -263.5745065881 0.420E-03 0.7724083570 0.0230146275 26833.3230
80 -263.5744892717 0.416E-03 0.7722917574 0.0230118489 26953.8384
81 -263.5745175694 0.411E-03 0.7725602940 0.0230146400 27324.4340
83 -263.5745201905 0.403E-03 0.7726500263 0.0230131959 27359.5658
84 -263.5745216662 0.398E-03 0.7726798678 0.0230131970 27402.0041
85 -263.5745133303 0.393E-03 0.7726236588 0.0230114943 27509.8881
86 -263.5745381652 0.390E-03 0.7727495990 0.0230162463 27723.1255
87 -263.5746141625 0.393E-03 0.7731709595 0.0230303189 27942.5391
88 -263.5746607752 0.391E-03 0.7735909967 0.0230350820 28029.6621
90 -263.5746580743 0.383E-03 0.7736460201 0.0230327056 28212.7534
91 -263.5746278618 0.380E-03 0.7735327376 0.0230261603 28363.2155
92 -263.5746233722 0.376E-03 0.7734671462 0.0230255108 28457.7108
93 -263.5746214078 0.372E-03 0.7734561650 0.0230249187 28614.3661
94 -263.5746579134 0.367E-03 0.7737487030 0.0230295293 28783.6886
95 -263.5747214881 0.369E-03 0.7740668772 0.0230423529 28912.8851
96 -263.5747095011 0.365E-03 0.7740163404 0.0230400906 29290.4031
98 -263.5747737019 0.361E-03 0.7745254494 0.0230482619 29409.0252
101 -263.5748445754 0.358E-03 0.7749578684 0.0230604122 29565.4962
103 -263.5748453356 0.355E-03 0.7748003043 0.0230663626 29708.1831
104 -263.5748354322 0.352E-03 0.7746182777 0.0230678555 29870.3881
105 -263.5748704109 0.350E-03 0.7747588433 0.0230753047 30196.6141
107 -263.5748145699 0.346E-03 0.7744466707 0.0230648191 30320.5667
109 -263.5747883275 0.346E-03 0.7742202029 0.0230623436 30520.4732
111 -263.5748218712 0.342E-03 0.7742152283 0.0230741415 30624.5592
112 -263.5747883577 0.341E-03 0.7740087629 0.0230685674 30716.5785
113 -263.5747857370 0.338E-03 0.7739025205 0.0230700085 30811.0154
114 -263.5747998035 0.335E-03 0.7739511587 0.0230735495 30939.7191
115 -263.5748415722 0.335E-03 0.7742129793 0.0230802226 31304.1181
118 -263.5748379592 0.332E-03 0.7741866746 0.0230795377 31437.9032
119 -263.5748809122 0.332E-03 0.7744358238 0.0230870400 31543.9502
120 -263.5748544395 0.330E-03 0.7741888905 0.0230846218 31569.7142
121 -263.5748717632 0.328E-03 0.7742790326 0.0230877226 31668.6523
122 -263.5749202145 0.328E-03 0.7746902362 0.0230937825 31790.5545
123 -263.5749535436 0.327E-03 0.7749150863 0.0230988611 31854.2104
124 -263.5749986368 0.328E-03 0.7751513208 0.0231081673 32095.3245
125 -263.5750070003 0.325E-03 0.7751588944 0.0231103190 32218.8581
126 -263.5750166199 0.320E-03 0.7753312323 0.0231096269 32399.0470
127 -263.5750125752 0.317E-03 0.7752761325 0.0231091841 32409.3070
128 -263.5749861130 0.316E-03 0.7751833599 0.0231029238 32529.4159
129 -263.5749838494 0.314E-03 0.7751343401 0.0231034564 32575.1944
131 -263.5749216662 0.312E-03 0.7747043104 0.0230940350 32699.8290
132 -263.5749574123 0.312E-03 0.7749668004 0.0230987087 32757.8418
133 -263.5749297793 0.311E-03 0.7748137824 0.0230933091 32775.6526
134 -263.5749188096 0.308E-03 0.7747592940 0.0230910346 32875.2181
135 -263.5749314322 0.306E-03 0.7748744654 0.0230921025 32953.0505
136 -263.5748862422 0.304E-03 0.7747215990 0.0230806733 33029.4317
137 -263.5748769867 0.302E-03 0.7746761143 0.0230790429 33299.4704
138 -263.5749159147 0.302E-03 0.7749030421 0.0230864250 33323.5094
139 -263.5749488375 0.301E-03 0.7750681853 0.0230929321 33364.3983
141 -263.5749995056 0.300E-03 0.7752453892 0.0231047986 33452.2068
142 -263.5750016145 0.298E-03 0.7753359451 0.0231032172 33627.5226
143 -263.5749759833 0.297E-03 0.7752262257 0.0230979565 33700.6985
144 -263.5749461291 0.296E-03 0.7750588877 0.0230923512 33775.9221
145 -263.5749538184 0.298E-03 0.7750785457 0.0230945111 33866.0541
146 -263.5749465543 0.296E-03 0.7750046560 0.0230938060 33902.7833
147 -263.5749318339 0.294E-03 0.7749317386 0.0230907065 34030.1775
148 -263.5749266378 0.292E-03 0.7749393738 0.0230885839 34093.2091
149 -263.5749183660 0.290E-03 0.7748768952 0.0230876234 34205.4741
150 -263.5748948129 0.289E-03 0.7747574865 0.0230830274 34288.8558
151 -263.5748808614 0.288E-03 0.7746745104 0.0230806866 34340.2406
152 -263.5748758248 0.286E-03 0.7746427728 0.0230799724 34480.8107
153 -263.5748949913 0.285E-03 0.7748117715 0.0230821257 34566.3756
154 -263.5749473585 0.283E-03 0.7752330211 0.0230882432 34710.4642
155 -263.5749335905 0.282E-03 0.7751310586 0.0230859031 34890.4304
156 -263.5748967401 0.282E-03 0.7748659483 0.0230805542 34961.0430
157 -263.5748532285 0.284E-03 0.7745418247 0.0230745213 35086.3321
158 -263.5748763999 0.283E-03 0.7746018276 0.0230801314 35115.6352
159 -263.5748673345 0.281E-03 0.7745656319 0.0230780389 35219.7162
160 -263.5748636592 0.280E-03 0.7745434307 0.0230775291 35348.3871
162 -263.5748193362 0.278E-03 0.7743442833 0.0230680369 35400.9476
163 -263.5748610952 0.280E-03 0.7746047533 0.0230746841 35581.7580
165 -263.5748874246 0.276E-03 0.7745340380 0.0230860485 35613.5664
166 -263.5748884086 0.274E-03 0.7745675109 0.0230855621 35637.0331
167 -263.5748678635 0.274E-03 0.7744491367 0.0230819880 35736.2590
168 -263.5749003572 0.274E-03 0.7745892310 0.0230891177 35916.6692
169 -263.5749013134 0.272E-03 0.7745757874 0.0230898431 35930.3622
170 -263.5748951831 0.271E-03 0.7745426668 0.0230887086 36035.3271
171 -263.5748694795 0.270E-03 0.7744049842 0.0230836995 36158.4209
172 -263.5748689425 0.269E-03 0.7743637157 0.0230842343 36301.6051
173 -263.5748455694 0.268E-03 0.7742226482 0.0230800898 36328.9961
174 -263.5748850654 0.270E-03 0.7744193673 0.0230880270 36416.0033
175 -263.5748653579 0.269E-03 0.7742975349 0.0230845778 36516.0032
176 -263.5748820359 0.268E-03 0.7743468858 0.0230889178 36675.7157
179 -263.5748354948 0.268E-03 0.7739958763 0.0230831626 36717.1571
180 -263.5748146640 0.268E-03 0.7738355625 0.0230806093 36771.3346
181 -263.5748140662 0.266E-03 0.7738008648 0.0230812109 36866.6040
182 -263.5747983002 0.265E-03 0.7737219876 0.0230777166 37000.8816
183 -263.5748135433 0.264E-03 0.7737762698 0.0230812008 37010.4773
184 -263.5748028150 0.263E-03 0.7737048802 0.0230791485 37027.2618
186 -263.5747932202 0.261E-03 0.7736224397 0.0230777197 37115.7704
187 -263.5747829131 0.259E-03 0.7736298142 0.0230736608 37122.9545
188 -263.5747886162 0.258E-03 0.7736728263 0.0230742563 37236.7049
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.121307 GB ] [ VIRT MEM : 36.007275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210860.406331 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41908887
.. >>>>> [ RES MEM : 31.121307 GB ] [ VIRT MEM : 36.007275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210860.493476 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41908887
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8534307112696592
Summary at N_det = 41942943
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.44450507
# PT2 -0.13028355 0.00025751
# rPT2 -0.12734515 0.00025171
#
# E+PT2 -263.57478862 0.00025751
# E+rPT2 -263.57185022 0.00025171
# ============ =============================
N_det = 41942943
N_states = 1
* State 1
< S^2 > = 9.651185721396401E-003
E = -263.444505066717
Variance = 0.773672826285043
PT norm = 0.151902127522609
PT2 = -0.130283549522860
rPT2 = -0.127345154777125
E+PT2 = -263.574788616240 +/- 2.575129693787881E-004
E+rPT2 = -263.571850221494 +/- 2.517050622488976E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1032.16581009105
Vee = 296.490171254769
Vecp = 0.000000000000000E+000
T = 263.149089392382
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1303 -263.62648591
-0.1327 -263.60499299
-0.1335 -263.61126486
-0.1348 -263.61109636
-0.1364 -263.60614346
-0.1384 -263.60776948
-0.1426 -263.61109312
=========== ===================
* Number of unique beta determinants 5096115
* Number of unique alpha determinants 5152213
.. >>>>> [ RES MEM : 45.468067 GB ] [ VIRT MEM : 58.953899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 248363.832753 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885877
* Number of threads for diagonalization 72
* Memory(Gb) 126.4702922180295
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4445050668 0.009651 0.165E-02
2 -263.4527450056 0.012144 0.172E-03
3 -263.4529668555 0.012305 0.242E-04
4 -263.4530066296 0.012424 0.111E-05
5 -263.4530106650 0.012417 0.401E-06
6 -263.4530115246 0.012411 0.776E-07

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pyrazine/cc-pvdz/slurm-493750.out
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pyridazine/cc-pvdz/pyridazine.nofci.out
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@ -4817,3 +4817,326 @@ Iter Energy S^2 Residual
4 -263.4175536426 0.011365 0.128E-05
5 -263.4175578774 0.011394 0.291E-06
6 -263.4175584918 0.011402 0.496E-07
7 -263.4175586309 0.011406 0.864E-08
8 -263.4175586580 0.011407 0.153E-08
9 -263.4175586628 0.011407 0.278E-09
10 -263.4175586637 0.011407 0.513E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 126.959961 GB ] [ VIRT MEM : 154.430099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 687600.482723 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 45.085201 GB ] [ VIRT MEM : 57.554104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 687609.104506 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -263.4175586636676
* S^2 of state 1 0.1140729391409912E-01
* Saved determinants 83886078
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 42.861420 GB ] [ VIRT MEM : 47.592369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 688679.806715 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83836118
.. >>>>> [ RES MEM : 42.861420 GB ] [ VIRT MEM : 47.592369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 688679.992801 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83836118
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4175586636676
.. >>>>> [ RES MEM : 57.236843 GB ] [ VIRT MEM : 61.970135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 688758.380810 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83836118
.. >>>>> [ RES MEM : 57.236843 GB ] [ VIRT MEM : 61.970135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 688758.560203 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83836118
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 85631836
* Number of fragmented tasks 30673
* Number of threads for PT2 72
* Memory (Gb) 41.15305174089968
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5440960932 0.175E-02 0.7459152921 0.0226764717 8376.1497
4 -263.5437634308 0.133E-02 0.7438107008 0.0226476982 10283.9968
5 -263.5441559146 0.109E-02 0.7449251238 0.0227604441 12150.6828
6 -263.5436781717 0.101E-02 0.7432301125 0.0226444220 13962.3169
7 -263.5438136309 0.852E-03 0.7435293474 0.0226846613 15632.9885
8 -263.5438465565 0.734E-03 0.7441289073 0.0226906956 17481.3197
9 -263.5442739536 0.781E-03 0.7455055187 0.0227936453 19133.9904
10 -263.5440451951 0.729E-03 0.7453459084 0.0227179497 19771.2404
11 -263.5444869882 0.799E-03 0.7484451429 0.0227776948 20659.3087
12 -263.5453533912 0.115E-02 0.7539343388 0.0229138212 22135.8450
13 -263.5454285350 0.106E-02 0.7546064208 0.0229215340 23313.4640
14 -263.5455863570 0.989E-03 0.7550284987 0.0229624517 24919.9384
15 -263.5454205786 0.935E-03 0.7545375028 0.0229131261 26059.3740
16 -263.5452104763 0.856E-03 0.7526856014 0.0228902039 26400.3099
17 -263.5453409680 0.814E-03 0.7533116569 0.0229124281 26787.3697
18 -263.5453779544 0.767E-03 0.7541063001 0.0229044678 28151.8974
19 -263.5454641630 0.731E-03 0.7544647081 0.0229323805 29871.6838
20 -263.5455718313 0.689E-03 0.7545367515 0.0229693646 31482.7993
21 -263.5456493103 0.659E-03 0.7556918088 0.0229655943 31807.3086
22 -263.5456059437 0.630E-03 0.7551311753 0.0229643848 32909.7123
23 -263.5455478470 0.604E-03 0.7551095261 0.0229509358 33550.9759
24 -263.5456158358 0.582E-03 0.7555286025 0.0229596775 34693.7387
25 -263.5455837789 0.559E-03 0.7553049991 0.0229529709 35411.2508
26 -263.5457618108 0.541E-03 0.7560298129 0.0229951316 35774.5045
27 -263.5455725672 0.554E-03 0.7553123410 0.0229483979 37227.0749
28 -263.5456532244 0.540E-03 0.7556578424 0.0229647642 38673.0525
29 -263.5456883884 0.522E-03 0.7558644154 0.0229684456 40109.2189
30 -263.5456155452 0.509E-03 0.7553619534 0.0229561376 41487.7176
31 -263.5455162221 0.503E-03 0.7545765886 0.0229453804 42021.1348
32 -263.5455250885 0.487E-03 0.7543785819 0.0229544663 43496.6988
33 -263.5455845806 0.477E-03 0.7548043960 0.0229628439 44311.9469
34 -263.5455666294 0.463E-03 0.7548483444 0.0229556834 45820.8182
35 -263.5456036886 0.451E-03 0.7547118408 0.0229720073 46496.6729
36 -263.5455532277 0.441E-03 0.7541156413 0.0229716088 47229.3268
37 -263.5455967720 0.442E-03 0.7546126758 0.0229774793 47648.5629
38 -263.5454706677 0.448E-03 0.7538090637 0.0229570444 47892.2455
39 -263.5455813864 0.451E-03 0.7547231792 0.0229680948 48507.7419
40 -263.5456036459 0.440E-03 0.7550455416 0.0229660764 49263.5655
41 -263.5456754995 0.435E-03 0.7554397674 0.0229812755 50588.8840
42 -263.5457487853 0.431E-03 0.7565308477 0.0229759516 51753.5385
43 -263.5458028765 0.423E-03 0.7570186611 0.0229796867 53154.4769
44 -263.5457655854 0.415E-03 0.7568538217 0.0229700615 53390.2079
45 -263.5457153228 0.409E-03 0.7568062467 0.0229535018 54129.3875
46 -263.5457207043 0.400E-03 0.7567904552 0.0229555951 54373.6270
47 -263.5455980799 0.386E-03 0.7565495419 0.0229196145 55689.6438
48 -263.5455960486 0.378E-03 0.7567877955 0.0229119925 56059.8109
49 -263.5454301071 0.406E-03 0.7556063172 0.0228889473 56595.3987
50 -263.5455263843 0.409E-03 0.7560913683 0.0229075686 57753.9960
51 -263.5454571444 0.407E-03 0.7555447870 0.0228980735 58249.1221
52 -263.5454108842 0.402E-03 0.7552925095 0.0228895859 58881.0399
53 -263.5454337833 0.401E-03 0.7555131995 0.0228915933 59108.4769
54 -263.5454052122 0.395E-03 0.7552119117 0.0228891701 60207.8340
55 -263.5453024875 0.401E-03 0.7544111102 0.0228762148 60653.2802
56 -263.5452661747 0.396E-03 0.7540467619 0.0228744556 61213.2089
58 -263.5452280578 0.387E-03 0.7537449795 0.0228673789 61947.7415
59 -263.5451920428 0.382E-03 0.7534641240 0.0228640199 62186.6821
60 -263.5452646097 0.383E-03 0.7540031587 0.0228731432 62587.7929
61 -263.5451932629 0.383E-03 0.7534763676 0.0228644924 62938.9970
62 -263.5452255980 0.375E-03 0.7537426493 0.0228685036 63344.0499
63 -263.5452157859 0.369E-03 0.7535311478 0.0228697852 64420.1135
64 -263.5451917898 0.364E-03 0.7534655291 0.0228649852 64679.2867
65 -263.5452462586 0.362E-03 0.7538472389 0.0228731461 64816.0049
67 -263.5452010431 0.355E-03 0.7534709294 0.0228668257 65294.5872
68 -263.5451550834 0.353E-03 0.7532344079 0.0228580265 65869.5651
69 -263.5451876225 0.345E-03 0.7532186175 0.0228702992 66721.0056
70 -263.5452235344 0.342E-03 0.7533771323 0.0228773071 66869.1737
71 -263.5451927242 0.339E-03 0.7530755182 0.0228752914 67988.3329
72 -263.5451547246 0.336E-03 0.7528473045 0.0228682154 68355.0379
73 -263.5452096667 0.336E-03 0.7531967472 0.0228770491 68538.2439
74 -263.5452737158 0.338E-03 0.7536052703 0.0228882463 69606.0080
75 -263.5453620207 0.345E-03 0.7540749219 0.0229051535 69873.5600
76 -263.5453648604 0.340E-03 0.7542434198 0.0229022594 70217.8269
77 -263.5453945006 0.337E-03 0.7544857478 0.0229059097 71151.3038
78 -263.5453471477 0.337E-03 0.7541204046 0.0228988905 71744.8310
79 -263.5453337403 0.333E-03 0.7539605371 0.0228992665 72110.9029
80 -263.5453213740 0.329E-03 0.7538199424 0.0228985730 72878.0672
81 -263.5453736360 0.329E-03 0.7541702221 0.0229076724 73128.7539
82 -263.5453842099 0.325E-03 0.7542735522 0.0229085527 73564.7331
83 -263.5453275879 0.326E-03 0.7539243769 0.0228984202 73730.0689
84 -263.5453554797 0.324E-03 0.7540826110 0.0229038221 74410.7749
85 -263.5453797136 0.321E-03 0.7541420738 0.0229108505 74711.1853
86 -263.5454242952 0.320E-03 0.7543415288 0.0229212012 75498.6099
87 -263.5453823139 0.319E-03 0.7541193745 0.0229125678 76129.9590
88 -263.5454324470 0.319E-03 0.7544628791 0.0229215199 76389.4249
89 -263.5454290745 0.325E-03 0.7543010095 0.0229256751 76548.7859
90 -263.5454341143 0.321E-03 0.7543438908 0.0229266666 76812.2414
91 -263.5454066655 0.319E-03 0.7541829403 0.0229222841 77662.5091
92 -263.5455084312 0.331E-03 0.7547713779 0.0229402166 78064.8763
93 -263.5455229174 0.328E-03 0.7548890954 0.0229410970 78489.1690
94 -263.5455224844 0.325E-03 0.7548727494 0.0229415859 78612.0029
95 -263.5455742067 0.325E-03 0.7551778478 0.0229498306 79025.1289
96 -263.5455539097 0.323E-03 0.7550357062 0.0229461904 79469.0840
97 -263.5455433929 0.319E-03 0.7550372563 0.0229423189 80083.5629
98 -263.5456559740 0.329E-03 0.7557277531 0.0229614628 80331.7822
99 -263.5456987498 0.329E-03 0.7559102557 0.0229708804 80378.9879
100 -263.5457360135 0.327E-03 0.7562128819 0.0229745101 80686.6343
101 -263.5457416741 0.324E-03 0.7561844804 0.0229772337 80879.5871
102 -263.5457295921 0.321E-03 0.7560902201 0.0229761717 81025.3383
103 -263.5457802420 0.322E-03 0.7565566713 0.0229812285 81719.8249
104 -263.5457880018 0.319E-03 0.7565281395 0.0229841892 82566.0944
105 -263.5457582374 0.318E-03 0.7562850059 0.0229806483 83350.9261
106 -263.5457177793 0.317E-03 0.7559976224 0.0229738695 83570.1109
107 -263.5457510263 0.316E-03 0.7562658096 0.0229773353 83618.1946
108 -263.5457425682 0.313E-03 0.7562180289 0.0229754171 83997.4662
109 -263.5457036986 0.313E-03 0.7560205762 0.0229677714 84021.5129
110 -263.5456337330 0.310E-03 0.7555554137 0.0229572458 84323.8299
111 -263.5455586890 0.316E-03 0.7550361767 0.0229459127 84981.4497
112 -263.5455333441 0.314E-03 0.7548815562 0.0229414233 85480.0021
113 -263.5454698407 0.318E-03 0.7544145029 0.0229326670 85805.6690
114 -263.5454910357 0.316E-03 0.7545438573 0.0229364283 86424.7231
115 -263.5454607313 0.314E-03 0.7544193576 0.0229294729 86734.1379
116 -263.5454498277 0.312E-03 0.7543148813 0.0229287305 87072.7329
118 -263.5454183858 0.308E-03 0.7541664427 0.0229226381 87257.3949
119 -263.5454454949 0.307E-03 0.7543705620 0.0229263176 87638.2035
120 -263.5453862650 0.310E-03 0.7539798083 0.0229172483 88280.2784
121 -263.5453797918 0.307E-03 0.7539557516 0.0229156811 88612.4394
122 -263.5453982943 0.306E-03 0.7540520205 0.0229196911 88798.4347
123 -263.5453757172 0.303E-03 0.7540979610 0.0229089488 89520.5382
124 -263.5453905934 0.301E-03 0.7542328181 0.0229102558 90335.0903
125 -263.5454647317 0.308E-03 0.7547879354 0.0229200434 90802.3445
126 -263.5454790821 0.306E-03 0.7548980351 0.0229219069 91461.5059
127 -263.5455297325 0.308E-03 0.7551826907 0.0229305787 91727.2219
128 -263.5455311026 0.305E-03 0.7551601950 0.0229318649 92356.4539
129 -263.5455368092 0.303E-03 0.7551342684 0.0229339401 92584.7339
130 -263.5455020012 0.303E-03 0.7548820731 0.0229285549 92610.7579
131 -263.5454798001 0.301E-03 0.7547227535 0.0229254539 93008.4292
132 -263.5454749694 0.299E-03 0.7547540079 0.0229238407 93426.6925
134 -263.5455855910 0.299E-03 0.7554086686 0.0229432601 93607.8944
135 -263.5455967999 0.297E-03 0.7554536606 0.0229456751 93791.5078
136 -263.5455664733 0.297E-03 0.7552466289 0.0229409515 94148.0563
137 -263.5456583491 0.309E-03 0.7558322666 0.0229556257 94839.3088
138 -263.5456285602 0.308E-03 0.7556762643 0.0229499389 95334.6544
139 -263.5456019053 0.307E-03 0.7554552072 0.0229465132 95544.5409
140 -263.5455949260 0.305E-03 0.7554013831 0.0229453205 95811.2962
141 -263.5455879684 0.302E-03 0.7553763777 0.0229438932 95948.2094
142 -263.5456177007 0.302E-03 0.7554859476 0.0229504546 96310.5699
143 -263.5455580407 0.306E-03 0.7551614825 0.0229397369 96933.6699
144 -263.5455163784 0.306E-03 0.7548896208 0.0229331412 97155.4230
145 -263.5455303295 0.303E-03 0.7549819092 0.0229357747 97509.7384
146 -263.5455565395 0.302E-03 0.7551959944 0.0229391890 97660.3471
147 -263.5455329040 0.301E-03 0.7550550658 0.0229348996 98305.7719
148 -263.5455749453 0.302E-03 0.7552737795 0.0229426545 98527.7879
149 -263.5455538085 0.300E-03 0.7551794627 0.0229380450 98970.4291
150 -263.5455358767 0.299E-03 0.7551182964 0.0229340195 99206.5240
151 -263.5455369302 0.297E-03 0.7551585565 0.0229332399 99430.7456
152 -263.5455270930 0.295E-03 0.7551170387 0.0229316479 **********
153 -263.5455131993 0.293E-03 0.7550373783 0.0229294681 **********
154 -263.5454747105 0.294E-03 0.7547861512 0.0229235219 **********
155 -263.5454713280 0.292E-03 0.7547228123 0.0229238037 **********
156 -263.5454427937 0.290E-03 0.7544931274 0.0229209399 **********
157 -263.5454368700 0.288E-03 0.7544759484 0.0229194463 **********
158 -263.5454493608 0.286E-03 0.7546730944 0.0229183053 **********
159 -263.5454568796 0.285E-03 0.7547051056 0.0229199935 **********
160 -263.5454552691 0.283E-03 0.7546752090 0.0229201872 **********
161 -263.5454317360 0.282E-03 0.7545136195 0.0229165236 **********
162 -263.5454777683 0.284E-03 0.7547714703 0.0229250447 **********
163 -263.5454592278 0.283E-03 0.7546120021 0.0229226278 **********
164 -263.5454742197 0.282E-03 0.7547058157 0.0229249216 **********
165 -263.5454466149 0.281E-03 0.7545170549 0.0229207169 **********
166 -263.5454412288 0.280E-03 0.7545001427 0.0229193900 **********
167 -263.5453926348 0.282E-03 0.7541897134 0.0229114621 **********
168 -263.5454042496 0.281E-03 0.7543426208 0.0229118019 **********
169 -263.5453908698 0.277E-03 0.7542090011 0.0229117029 **********
170 -263.5454182075 0.277E-03 0.7543989520 0.0229156730 **********
171 -263.5454396948 0.276E-03 0.7545665730 0.0229183279 **********
172 -263.5454492158 0.275E-03 0.7546391440 0.0229195193 **********
173 -263.5454546642 0.273E-03 0.7547697966 0.0229179065 **********
174 -263.5454406555 0.272E-03 0.7546542813 0.0229165855 **********
175 -263.5454160530 0.271E-03 0.7545096505 0.0229119778 **********
176 -263.5454511841 0.272E-03 0.7546890992 0.0229186760 **********
177 -263.5454414084 0.272E-03 0.7545689467 0.0229188738 **********
178 -263.5454435578 0.270E-03 0.7545768807 0.0229190826 **********
179 -263.5454054926 0.271E-03 0.7543451034 0.0229126901 **********
180 -263.5454161956 0.270E-03 0.7543894417 0.0229149555 **********
181 -263.5454148034 0.269E-03 0.7543565417 0.0229152823 **********
182 -263.5454202205 0.267E-03 0.7544269849 0.0229155024 **********
183 -263.5454390287 0.266E-03 0.7545729162 0.0229179741 **********
184 -263.5454445803 0.265E-03 0.7546041859 0.0229189474 **********
185 -263.5454450296 0.263E-03 0.7545864395 0.0229196738 **********
186 -263.5454345593 0.262E-03 0.7544870170 0.0229187751 **********
187 -263.5454010265 0.260E-03 0.7543463621 0.0229117090 **********
188 -263.5453750543 0.260E-03 0.7541877176 0.0229068761 **********
189 -263.5453830528 0.259E-03 0.7542917061 0.0229070143 **********
190 -263.5453667320 0.258E-03 0.7541660126 0.0229052172 **********
191 -263.5453723225 0.257E-03 0.7542150258 0.0229059299 **********
192 -263.5453523705 0.256E-03 0.7541164375 0.0229020234 **********
193 -263.5453578376 0.255E-03 0.7541388961 0.0229033333 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 59.852856 GB ] [ VIRT MEM : 65.606056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 801712.244360 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83836118
.. >>>>> [ RES MEM : 59.852856 GB ] [ VIRT MEM : 65.606056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 801712.419609 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83836118
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8568251140184792
Summary at N_det = 83886078
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.41755866
# PT2 -0.12779917 0.00025510
# rPT2 -0.12493768 0.00024938
#
# E+PT2 -263.54535784 0.00025510
# E+rPT2 -263.54249635 0.00024938
# ============ =============================
N_det = 83886078
N_states = 1
* State 1
< S^2 > = 1.140729391409912E-002
E = -263.417558663668
Variance = 0.754138896136043
PT norm = 0.151338472614085
PT2 = -0.127799173918655
rPT2 = -0.124937684489906
E+PT2 = -263.545357837586 +/- 2.550966121805141E-004
E+rPT2 = -263.542496348157 +/- 2.493848674431911E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.49904005852
Vee = 295.678112950458
Vecp = 0.000000000000000E+000
T = 263.133075359343
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1316 -263.57251787
-0.1353 -263.57169459
-0.1375 -263.57061159
-0.1390 -263.57041966
-0.1402 -263.57229217
-0.1410 -263.57568704
-0.1455 -263.57344710
=========== ===================
* Number of unique beta determinants 6544022
* Number of unique alpha determinants 6718652

15139
pyridazine/cc-pvdz/slurm-490138.out
View File

File diff suppressed because it is too large Load Diff

58
pyridine/cc-pvdz/pyridine.nofci.out
View File

@ -4822,3 +4822,61 @@ Davidson Diagonalization
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4305960684 0.008582 0.173E-02
2 -247.4385223733 0.010981 0.186E-03
3 -247.4387507512 0.011155 0.252E-04
4 -247.4387917741 0.011291 0.127E-05
5 -247.4387960114 0.011303 0.328E-06
6 -247.4387967127 0.011300 0.651E-07
7 -247.4387968931 0.011298 0.125E-07
8 -247.4387969308 0.011297 0.205E-08
9 -247.4387969365 0.011298 0.455E-09
10 -247.4387969377 0.011298 0.792E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 127.755497 GB ] [ VIRT MEM : 154.489601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 687839.660926 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 45.880718 GB ] [ VIRT MEM : 57.612141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 687847.648057 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -247.4387969377028
* S^2 of state 1 0.1129787336129350E-01
* Saved determinants 83886080
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 43.652115 GB ] [ VIRT MEM : 48.094856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 689006.774000 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83845833
.. >>>>> [ RES MEM : 43.652115 GB ] [ VIRT MEM : 48.094856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 689006.958682 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83845833
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4387969377028
.. >>>>> [ RES MEM : 58.027596 GB ] [ VIRT MEM : 62.473110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 689095.070105 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83845833
.. >>>>> [ RES MEM : 58.027596 GB ] [ VIRT MEM : 62.473110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 689095.253394 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83845833
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 85718566
* Number of fragmented tasks 31291
* Number of threads for PT2 72
* Memory (Gb) 45.19924759086221
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================

11892
pyridine/cc-pvdz/slurm-490268.out
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120
pyrimidine/cc-pvdz/pyrimidine.nofci.out
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@ -4875,3 +4875,123 @@ Iter Energy S^2 Residual
1 -263.4453816537 0.008647 0.178E-02
2 -263.4537690981 0.011079 0.199E-03
3 -263.4540177634 0.011259 0.265E-04
4 -263.4540627302 0.011404 0.128E-05
5 -263.4540671148 0.011420 0.296E-06
6 -263.4540677817 0.011422 0.586E-07
7 -263.4540679434 0.011422 0.986E-08
8 -263.4540679775 0.011422 0.186E-08
9 -263.4540679831 0.011423 0.294E-09
10 -263.4540679840 0.011423 0.550E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 127.040791 GB ] [ VIRT MEM : 153.960716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 698196.827555 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 45.166000 GB ] [ VIRT MEM : 57.083256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 698204.667774 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -263.4540679840355
* S^2 of state 1 0.1142275864292867E-01
* Saved determinants 83886080
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 42.886066 GB ] [ VIRT MEM : 47.621998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 699378.041506 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83841375
.. >>>>> [ RES MEM : 42.886066 GB ] [ VIRT MEM : 47.621998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 699378.226694 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83841375
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4540679840355
.. >>>>> [ RES MEM : 57.262531 GB ] [ VIRT MEM : 62.000252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 699452.570073 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83841375
.. >>>>> [ RES MEM : 57.262531 GB ] [ VIRT MEM : 62.000252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 699452.751785 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83841375
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 85549967
* Number of fragmented tasks 29784
* Number of threads for PT2 72
* Memory (Gb) 41.15319426450878
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5812750315 0.236E-02 0.7587469699 0.0224582087 8028.6906
4 -263.5806050916 0.174E-02 0.7549404261 0.0223387565 9846.8177
5 -263.5812030967 0.145E-02 0.7597189876 0.0224187364 11559.9940
6 -263.5805855563 0.134E-02 0.7550246297 0.0223378524 13539.2058
7 -263.5806858535 0.113E-02 0.7558392997 0.0223687730 15470.1788
8 -263.5804896882 0.968E-03 0.7539207894 0.0223711881 17369.3822
9 -263.5811393229 0.105E-02 0.7576558950 0.0224817597 19156.8100
10 -263.5812524686 0.943E-03 0.7576690571 0.0225186876 19754.1481
11 -263.5810212651 0.883E-03 0.7557448300 0.0225027782 20447.9299
12 -263.5817613407 0.116E-02 0.7604047167 0.0226188030 21972.9771
13 -263.5816883656 0.106E-02 0.7603324149 0.0225994418 23030.9006
14 -263.5815796782 0.990E-03 0.7590880391 0.0225934471 24645.4439
15 -263.5813314504 0.954E-03 0.7572533366 0.0225596948 25976.5067
16 -263.5814545654 0.900E-03 0.7575516097 0.0225872208 26214.3283
17 -263.5815815349 0.822E-03 0.7577495069 0.0226337417 26755.5696
18 -263.5815576320 0.775E-03 0.7578768612 0.0226270249 27982.2958
19 -263.5812590962 0.792E-03 0.7560998805 0.0225740777 29674.0999
20 -263.5815104381 0.793E-03 0.7575677698 0.0226180506 31219.3799
21 -263.5814254547 0.759E-03 0.7571683741 0.0226044776 31498.1792
22 -263.5815472737 0.733E-03 0.7582800149 0.0226144899 32651.9335
23 -263.5816080614 0.703E-03 0.7587244996 0.0226263343 33160.1658
24 -263.5815575526 0.675E-03 0.7581672445 0.0226221837 34481.9281
25 -263.5815030728 0.649E-03 0.7577592078 0.0226182375 35219.9672
26 -263.5813701641 0.638E-03 0.7570926865 0.0225950245 35556.2640
27 -263.5811191646 0.664E-03 0.7556930503 0.0225462067 37059.5466
28 -263.5810929248 0.640E-03 0.7551908206 0.0225531727 38606.5516
29 -263.5811828575 0.624E-03 0.7560167161 0.0225577298 39953.3629
30 -263.5813407796 0.623E-03 0.7568699324 0.0225874807 41403.5781
31 -263.5813585732 0.568E-03 0.7569504307 0.0225923755 41855.2054
32 -263.5813034623 0.553E-03 0.7565518443 0.0225831656 43217.1998
33 -263.5813827634 0.542E-03 0.7567085687 0.0226045416 44014.1019
34 -263.5814598673 0.531E-03 0.7574453135 0.0226088439 45556.5749
35 -263.5814879597 0.516E-03 0.7577293669 0.0226101226 46124.7441
36 -263.5813577390 0.499E-03 0.7568248664 0.0225911187 46961.6863
37 -263.5814456687 0.493E-03 0.7575611055 0.0226008048 47199.1717
38 -263.5812810984 0.508E-03 0.7562484104 0.0225814674 47643.2145
39 -263.5813421343 0.498E-03 0.7568485515 0.0225845625 48495.5894
40 -263.5813848876 0.488E-03 0.7571288978 0.0225909549 49189.2910
41 -263.5815144671 0.489E-03 0.7580676595 0.0226073303 50279.8541
42 -263.5817047652 0.514E-03 0.7592081445 0.0226393092 51651.9716
43 -263.5816738468 0.503E-03 0.7592582020 0.0226281792 53088.4892
44 -263.5817724398 0.501E-03 0.7598288359 0.0226443551 53360.0969
45 -263.5817050929 0.494E-03 0.7593116833 0.0226347658 53867.0011
46 -263.5816157668 0.492E-03 0.7586880271 0.0226218396 54081.4120
47 -263.5817446386 0.499E-03 0.7595570303 0.0226407067 55322.0308
48 -263.5818249025 0.495E-03 0.7601170137 0.0226524484 55854.7268
49 -263.5817821395 0.486E-03 0.7599136260 0.0226421500 56332.4361
50 -263.5817988742 0.477E-03 0.7599819927 0.0226445761 57220.6989
51 -263.5817803503 0.468E-03 0.7598127995 0.0226433372 58082.0522
52 -263.5816294227 0.491E-03 0.7590800114 0.0226119819 58596.5029
53 -263.5816003367 0.482E-03 0.7588794965 0.0226070805 58942.3057
54 -263.5815696794 0.474E-03 0.7588301380 0.0225983273 59507.0414
55 -263.5815584786 0.466E-03 0.7584227628 0.0226070227 60181.3708
56 -263.5815776971 0.458E-03 0.7585339488 0.0226093559 60539.7579
57 -263.5815660499 0.450E-03 0.7583552908 0.0226104776 60838.1758
58 -263.5814510439 0.437E-03 0.7575851055 0.0225914413 61558.2179
59 -263.5815361999 0.438E-03 0.7581800991 0.0226037960 61876.8693
60 -263.5815962253 0.434E-03 0.7583144216 0.0226192654 62087.4813
61 -263.5815448416 0.430E-03 0.7579894298 0.0226114649 62423.9540
62 -263.5815994885 0.427E-03 0.7582033520 0.0226236602 62842.0928
63 -263.5816744215 0.427E-03 0.7588140997 0.0226328596 63746.3346
64 -263.5816966246 0.421E-03 0.7591122260 0.0226325340 63971.1219
65 -263.5816897391 0.414E-03 0.7592312961 0.0226290331 64147.8096
66 -263.5816699856 0.398E-03 0.7588351113 0.0226351321 64165.6095

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pyrrole/cc-pvdz/pyrrole.fc.out Normal file
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@ -0,0 +1,5 @@
Core : (1, 2, 3, 4, 5)
Inactive
Active : (6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95)
Virtual
Deleted

4281
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pyrrole/cc-pvdz/pyrrole.natorb.out Normal file
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@ -0,0 +1,220 @@
Date: 13/11/2020 03:13:43
===============
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 : pyrrole
Task server running : tcp://172.28.0.57:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009007 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029072 s ] [ CPU TIME: 0.022207 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031076 s ] [ CPU TIME: 0.022825 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047298 s ] [ CPU TIME: 0.023980 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047927 s ] [ CPU TIME: 0.024437 s ] <<<<< ..
* mo_num 95
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011051 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.228896 s ] [ CPU TIME: 7.795628 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011051 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.271007 s ] [ CPU TIME: 10.737067 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485760
* Dimension of the psi arrays 10485760
* N_int 2
Read psi_det
* Number of unique beta determinants 1085207
* Number of unique alpha determinants 1099960
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.214630 GB ] [ VIRT MEM : 7.145611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.931804 s ] [ CPU TIME: 2956.209255 s ] <<<<< ..
* Number of active MOs 90
* Number of core MOs 5
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5
Active MOs:
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
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
.. >>>>> [ RES MEM : 2.214630 GB ] [ VIRT MEM : 7.145611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.933238 s ] [ CPU TIME: 2956.312671 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 2.0000000000 10.0000000000
6 1.9880577844 11.9880577844
7 1.9848524870 13.9729102714
8 1.9840119848 15.9569222562
9 1.9794900580 17.9364123142
10 1.9793462646 19.9157585788
11 1.9784173809 21.8941759597
12 1.9746382875 23.8688142472
13 1.9742065536 25.8430208008
14 1.9731874809 27.8162082817
15 1.9715478572 29.7877561389
16 1.9714459813 31.7592021202
17 1.9529324035 33.7121345237
18 1.9345326934 35.6466672171
19 0.0589177478 35.7055849649
20 0.0369495429 35.7425345078
21 0.0179075392 35.7604420469
22 0.0171151023 35.7775571492
23 0.0152402802 35.7927974294
24 0.0144708447 35.8072682741
25 0.0133286965 35.8205969706
26 0.0123911207 35.8329880913
27 0.0122118714 35.8451999628
28 0.0116398369 35.8568397996
29 0.0104170120 35.8672568116
30 0.0095117143 35.8767685259
31 0.0075447086 35.8843132345
32 0.0068263620 35.8911395966
33 0.0058551187 35.8969947153
34 0.0058023005 35.9027970158
35 0.0057306905 35.9085277063
36 0.0056683112 35.9141960175
37 0.0055163815 35.9197123990
38 0.0052821432 35.9249945422
39 0.0052733215 35.9302678637
40 0.0051722827 35.9354401465
41 0.0048912444 35.9403313909
42 0.0047473052 35.9450786961
43 0.0038764061 35.9489551022
44 0.0031815520 35.9521366542
45 0.0031752775 35.9553119317
46 0.0030062440 35.9583181757
47 0.0029664364 35.9612846120
48 0.0027200763 35.9640046883
49 0.0023663844 35.9663710727
50 0.0023231124 35.9686941851
51 0.0022309253 35.9709251104
52 0.0021674389 35.9730925494
53 0.0019048731 35.9749974225
54 0.0017041659 35.9767015884
55 0.0015286079 35.9782301963
56 0.0013167121 35.9795469084
57 0.0012377982 35.9807847066
58 0.0011954697 35.9819801763
59 0.0011911456 35.9831713220
60 0.0010525406 35.9842238626
61 0.0010299423 35.9852538048
62 0.0010133092 35.9862671140
63 0.0009890866 35.9872562007
64 0.0009561823 35.9882123830
65 0.0009241125 35.9891364955
66 0.0008465880 35.9899830835
67 0.0007743055 35.9907573890
68 0.0007392471 35.9914966361
69 0.0007048695 35.9922015056
70 0.0006936570 35.9928951626
71 0.0006510465 35.9935462091
72 0.0006035843 35.9941497934
73 0.0005105622 35.9946603556
74 0.0005049383 35.9951652939
75 0.0004565815 35.9956218754
76 0.0004289073 35.9960507827
77 0.0004026102 35.9964533929
78 0.0003934858 35.9968468787
79 0.0003814445 35.9972283232
80 0.0003481667 35.9975764899
81 0.0002900008 35.9978664907
82 0.0002732791 35.9981397698
83 0.0002471668 35.9983869365
84 0.0002328093 35.9986197458
85 0.0002233509 35.9988430967
86 0.0001709973 35.9990140940
87 0.0001599918 35.9991740858
88 0.0001368881 35.9993109739
89 0.0001335109 35.9994444848
90 0.0001297950 35.9995742797
91 0.0001096721 35.9996839519
92 0.0000968647 35.9997808165
93 0.0000848759 35.9998656924
94 0.0000674669 35.9999331593
95 0.0000668407 36.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.218266 GB ] [ VIRT MEM : 7.227852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.964002 s ] [ CPU TIME: 2958.489607 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.218266 GB ] [ VIRT MEM : 7.227852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.965165 s ] [ CPU TIME: 2958.572197 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:15

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@ -0,0 +1,351 @@
Date: 12/11/2020 17:08:28
===============
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 : pyrrole
Task server running : tcp://172.28.0.57:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039424 s ] [ CPU TIME: 0.041921 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072736 s ] [ CPU TIME: 0.043202 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081349 s ] [ CPU TIME: 0.044008 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104200 s ] [ CPU TIME: 0.044833 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104827 s ] [ CPU TIME: 0.045277 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010799 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.159475 s ] [ CPU TIME: 0.128850 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011055 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164686 s ] [ CPU TIME: 0.368695 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.169261 s ] [ CPU TIME: 0.630264 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.173359 s ] [ CPU TIME: 0.877693 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011265 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177452 s ] [ CPU TIME: 1.139352 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011265 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193196 s ] [ CPU TIME: 2.160866 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.196723 s ] [ CPU TIME: 2.386774 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200052 s ] [ CPU TIME: 2.606725 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.202925 s ] [ CPU TIME: 2.795588 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.121457 0.331670
C 6.000000 0.000000 -1.121457 0.331670
C 6.000000 0.000000 0.712108 -0.981660
C 6.000000 0.000000 -0.712108 -0.981660
N 7.000000 0.000000 0.000000 1.116217
H 1.000000 0.000000 0.000000 2.118071
H 1.000000 0.000000 2.104265 0.766408
H 1.000000 0.000000 -2.104265 0.766408
H 1.000000 0.000000 1.358539 -1.840675
H 1.000000 0.000000 -1.358539 -1.840675
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207303 s ] [ CPU TIME: 3.087983 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.214747 s ] [ CPU TIME: 3.577697 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.216171 s ] [ CPU TIME: 3.673552 s ] <<<<< ..
* mo_num 95
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015804 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.331044 s ] [ CPU TIME: 11.459759 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.015804 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.331836 s ] [ CPU TIME: 11.514113 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015804 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.332676 s ] [ CPU TIME: 11.571487 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015804 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.351627 s ] [ CPU TIME: 12.868341 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016041 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.353917 s ] [ CPU TIME: 13.027878 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016041 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.354789 s ] [ CPU TIME: 13.088435 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 79.6760711669922 MB
Number of AO integrals : 6724568
cpu time : 248.931704000000 s
wall time : 3.98052000999451 s ( x 62.5374833878410 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.131767 GB ] [ VIRT MEM : 5.258610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.380688 s ] [ CPU TIME: 265.172304 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.134338 GB ] [ VIRT MEM : 5.381241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.386100 s ] [ CPU TIME: 265.543755 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.134338 GB ] [ VIRT MEM : 5.381241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.386620 s ] [ CPU TIME: 265.580238 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.137142 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.527423 s ] [ CPU TIME: 275.053366 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.137142 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.527790 s ] [ CPU TIME: 275.079927 s ] <<<<< ..
* Nuclear repulsion energy 161.2755759497845
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.140907 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.558313 s ] [ CPU TIME: 277.271474 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.140911 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.560986 s ] [ CPU TIME: 277.463144 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.140923 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.562287 s ] [ CPU TIME: 277.556329 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.140923 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.563085 s ] [ CPU TIME: 277.613355 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.140923 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.563828 s ] [ CPU TIME: 277.666382 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.140923 GB ] [ VIRT MEM : 5.383663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.564261 s ] [ CPU TIME: 277.697715 s ] <<<<< ..
Energy of the guess = -198.487064609722
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -208.3090636807 -9.8219990710 0.3253833252 0.0000000000 1
2 -208.7247396998 -0.4156760191 0.1469861150 0.0000000000 2
3 -208.8248041370 -0.1000644372 0.0268828777 0.0000000000 3
4 -208.8281106619 -0.0033065249 0.0122609867 0.0000000000 4
5 -208.8285446725 -0.0004340106 0.0057116337 0.0000000000 5
6 -208.8286051045 -0.0000604320 0.0013664679 0.0000000000 6
7 -208.8286127236 -0.0000076191 0.0005356774 0.0000000000 7
8 -208.8286139951 -0.0000012715 0.0003205304 0.0000000000 8
9 -208.8286145640 -0.0000005690 0.0003781595 0.5000000000 0
10 -208.8286146186 -0.0000000546 0.0001437380 0.2500000000 1
11 -208.8286146541 -0.0000000355 0.0001098006 0.1250000000 0
12 -208.8286146758 -0.0000000218 0.0000726342 0.0625000000 1
13 -208.8286146868 -0.0000000109 0.0000441399 0.0312500000 0
14 -208.8286146913 -0.0000000046 0.0000253413 0.0156250000 1
15 -208.8286146930 -0.0000000017 0.0000143299 0.0078125000 0
16 -208.8286146936 -0.0000000006 0.0000080099 0.0039062500 1
17 -208.8286146940 -0.0000000003 0.0000005706 0.0019531250 2
18 -208.8286146940 -0.0000000000 0.0000002523 0.0009765625 0
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.143478 GB ] [ VIRT MEM : 5.383663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.933974 s ] [ CPU TIME: 627.946028 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.6048827167
2 -11.2514551045
3 -11.2514157876
4 -11.2084707084
5 -11.2074744093
6 -1.2891815071
7 -1.0375713329
8 -0.9742487555
9 -0.7888801340
10 -0.7637335890
11 -0.7323376768
12 -0.5872422076
13 -0.5785455952
14 -0.5627510470
15 -0.5424896890
16 -0.5215240256
17 -0.3405027303
18 -0.2929027887
19 0.1790317486
20 0.1932587828
21 0.2304529543
22 0.2308230955
23 0.2471412381
24 0.2495049721
25 0.2564955489
26 0.3989847757
27 0.4002232148
28 0.4573393638
29 0.4770705056
30 0.5730942107
31 0.6228030446
32 0.6966112199
33 0.6973163038
34 0.7309013031
35 0.7391421700
36 0.7499869295
37 0.7630732278
38 0.7792167658
39 0.7809902219
40 0.8624224282
41 0.8783968335
42 0.8892674283
43 0.9786230344
44 0.9804297890
45 1.0048283832
46 1.0636285798
47 1.0773378034
48 1.0897712292
49 1.1314976689
50 1.1463036203
51 1.2420810227
52 1.2508688868
53 1.2791346111
54 1.2993116466
55 1.3350299825
56 1.3575060975
57 1.3740722203
58 1.4672120848
59 1.5540114245
60 1.5701415578
61 1.6999712214
62 1.7639262808
63 1.7688108574
64 1.7692377629
65 1.7982561700
66 1.8627793369
67 1.9001806411
68 1.9723811631
69 1.9936530603
70 2.0116955055
71 2.0257494900
72 2.0575671511
73 2.0805935251
74 2.1041280528
75 2.1122207645
76 2.1563951730
77 2.1976395019
78 2.2268707823
79 2.3026158847
80 2.3295702675
81 2.4895306185
82 2.5080504454
83 2.5099576671
84 2.6496458295
85 2.7129610789
86 2.7347292508
87 2.7569397470
88 2.8063880661
89 2.9538833699
90 2.9822361510
91 3.0012306195
92 3.0715875108
93 3.1733295628
94 3.7138508688
95 3.7934272530
======== ================
.. >>>>> [ RES MEM : 0.143791 GB ] [ VIRT MEM : 5.522385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.940523 s ] [ CPU TIME: 628.149407 s ] <<<<< ..
* SCF energy -208.8286146939650
.. >>>>> [ RES MEM : 0.143860 GB ] [ VIRT MEM : 5.522385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.031319 s ] [ CPU TIME: 632.370928 s ] <<<<< ..
Wall time: 0:00:22

20035
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@ -0,0 +1,472 @@
+ INPUT=tetrazine
+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 19944 -ocomm=
+++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
+++ cd /users/p18005/veril/tmpdir/qp2
+++ pwd -P
++ export QP_ROOT=/tmpdir/veril/qp2
++ QP_ROOT=/tmpdir/veril/qp2
++ WD=/users/p18005/veril/tmpdir/Ec/tetrazine/cc-pvdz
++ cd /tmpdir/veril/qp2/etc
++ for SCRIPT in '*.rc'
++ source 00.qp_root.rc
+++ export QP_ROOT=/tmpdir/veril/qp2
+++ QP_ROOT=/tmpdir/veril/qp2
++ for SCRIPT in '*.rc'
++ source autocomplete.rc
++++ ps -p 19944 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 19944 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ complete -F _configure_Complete configure
++ for SCRIPT in '*.rc'
++ source ezfio.rc
+++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 19944 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++ for SCRIPT in '*.rc'
++ source irpf90.rc
+++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 19944 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
++ for SCRIPT in '*.rc'
++ source libraries.rc
+++ QP_LIB=
++ for SCRIPT in '*.rc'
++ source local.rc
++ for SCRIPT in '*.rc'
++ source ninja.rc
+++ export NINJA=/tmpdir/veril/qp2/bin/ninja
+++ NINJA=/tmpdir/veril/qp2/bin/ninja
++ for SCRIPT in '*.rc'
++ source ocaml.rc
+++ [[ -z /tmpdir/veril/qp2/external/opam ]]
+++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
++ for SCRIPT in '*.rc'
++ source paths.rc
+++ QP_PYTHON=
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 19944 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source irpf90.rc
++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 19944 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ninja.rc
++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
++++ NINJA=/tmpdir/veril/qp2/bin/ninja
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ocaml.rc
++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ eval 'value_1=${PYTHONPATH}'
+++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]]
++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
++++ eval 'value_1=${PATH}'
+++++ value_1=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ [[ -z /tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]]
++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
++++ eval 'value_1=${LD_LIBRARY_PATH}'
+++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]]
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
++++ eval 'value_1=${LIBRARY_PATH}'
+++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include
++++ eval 'value_1=${C_INCLUDE_PATH}'
+++++ value_1=/tmpdir/veril/qp2/include:
++++ [[ -z /tmpdir/veril/qp2/include: ]]
++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
++ for SCRIPT in '*.rc'
++ source qp.rc
++++ ps -p 19944 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
+++ source /tmpdir/veril/qp2/etc/ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 19944 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ complete -F _qp_Complete qp
++ cd /users/p18005/veril/tmpdir/Ec/tetrazine/cc-pvdz
++ [[ -z /tmpdir/veril/qp2 ]]
+ set -e
+ qp set_file tetrazine
+ case $1 in
+ [[ -d tetrazine ]]
+ ezfio set_file tetrazine
+ case $1 in
+ shift
+ _ezfio_set_file tetrazine
+ _require_first_argument tetrazine
+ [[ -z tetrazine ]]
+ return 0
+ [[ ! -d tetrazine ]]
+ export EZFIO_FILE=tetrazine
+ EZFIO_FILE=tetrazine
+ _ezfio_info 'Set file tetrazine'
+ :
+ return 0
+ qp set determinants n_states 1
+ case $1 in
+ ezfio set determinants n_states 1
+ case $1 in
+ shift
+ _ezfio_set determinants n_states 1
+ _require_ezfio_file
+ [[ -z tetrazine ]]
+ [[ ! -d tetrazine ]]
+ _require_first_argument determinants n_states 1
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_states 1
+ [[ -z n_states ]]
+ [[ -z 1 ]]
+ _ezfio_py set determinants n_states
+ echo 1
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
+ return 0
+ qp set determinants read_wf True
+ case $1 in
+ ezfio set determinants read_wf True
+ case $1 in
+ shift
+ _ezfio_set determinants read_wf True
+ _require_ezfio_file
+ [[ -z tetrazine ]]
+ [[ ! -d tetrazine ]]
+ _require_first_argument determinants read_wf True
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants read_wf True
+ [[ -z read_wf ]]
+ [[ -z True ]]
+ echo True
+ _ezfio_py set determinants read_wf
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf
+ return 0
+ qp set determinants s2_eig False
+ case $1 in
+ ezfio set determinants s2_eig False
+ case $1 in
+ shift
+ _ezfio_set determinants s2_eig False
+ _require_ezfio_file
+ [[ -z tetrazine ]]
+ [[ ! -d tetrazine ]]
+ _require_first_argument determinants s2_eig False
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants s2_eig False
+ [[ -z s2_eig ]]
+ [[ -z False ]]
+ _ezfio_py set determinants s2_eig
+ echo False
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig
+ return 0
+ qp set determinants n_det_max 1e7
+ case $1 in
+ ezfio set determinants n_det_max 1e7
+ case $1 in
+ shift
+ _ezfio_set determinants n_det_max 1e7
+ _require_ezfio_file
+ [[ -z tetrazine ]]
+ [[ ! -d tetrazine ]]
+ _require_first_argument determinants n_det_max 1e7
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_det_max 1e7
+ [[ -z n_det_max ]]
+ [[ -z 1e7 ]]
+ echo 1e7
+ _ezfio_py set determinants n_det_max
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max
+ return 0
+ qp run scf
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' tetrazine
++ qp_run scf tetrazine
0.02 % in 1 seconds
+ unset COMMAND
+ qp set_frozen_core
+ case $1 in
+ which qp_set_frozen_core
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' tetrazine
++ qp_set_frozen_core tetrazine
+ unset COMMAND
+ qp run fci
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' tetrazine
++ qp_run fci tetrazine
0.02 % in 1 seconds
50.00 % in 0 seconds
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Core : (1, 2, 3, 4, 5, 6)
Inactive
Active : (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)
Virtual
Deleted

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Date: 16/11/2020 09:14:38
===============
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 : tetrazine
Task server running : tcp://172.28.1.42:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030056 s ] [ CPU TIME: 0.041402 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104676 s ] [ CPU TIME: 0.042851 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009209 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164945 s ] [ CPU TIME: 0.044066 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009209 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.181912 s ] [ CPU TIME: 0.045153 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009209 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.182500 s ] [ CPU TIME: 0.045594 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010811 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.282784 s ] [ CPU TIME: 0.115213 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.288563 s ] [ CPU TIME: 0.392335 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.293264 s ] [ CPU TIME: 0.638518 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.296548 s ] [ CPU TIME: 0.840554 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011280 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.320096 s ] [ CPU TIME: 2.362052 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011280 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.344445 s ] [ CPU TIME: 3.917592 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011295 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.347516 s ] [ CPU TIME: 4.109229 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.351328 s ] [ CPU TIME: 4.357237 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.354112 s ] [ CPU TIME: 4.537915 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.260543
C 6.000000 0.000000 0.000000 -1.260543
N 7.000000 1.194211 0.000000 0.661330
N 7.000000 -1.194211 0.000000 0.661330
N 7.000000 1.194211 0.000000 -0.661330
N 7.000000 -1.194211 0.000000 -0.661330
H 1.000000 0.000000 0.000000 2.338174
H 1.000000 0.000000 0.000000 -2.338174
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.358772 s ] [ CPU TIME: 4.844742 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.365315 s ] [ CPU TIME: 5.268733 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.011517 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.366698 s ] [ CPU TIME: 5.359022 s ] <<<<< ..
* mo_num 94
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015385 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.445697 s ] [ CPU TIME: 10.542001 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.015385 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.446487 s ] [ CPU TIME: 10.595419 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015385 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.447268 s ] [ CPU TIME: 10.648256 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015385 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.483962 s ] [ CPU TIME: 13.101568 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015995 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.486982 s ] [ CPU TIME: 13.304943 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016239 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.487865 s ] [ CPU TIME: 13.364290 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 73.3387241363525 MB
Number of AO integrals : 6519315
cpu time : 303.582710000000 s
wall time : 4.77062988281250 s ( x 63.6357708431207 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.124737 GB ] [ VIRT MEM : 5.250702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.450586 s ] [ CPU TIME: 333.810917 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.127949 GB ] [ VIRT MEM : 5.373333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.455215 s ] [ CPU TIME: 333.947571 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.127949 GB ] [ VIRT MEM : 5.373333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.455920 s ] [ CPU TIME: 333.972810 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.134296 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.754342 s ] [ CPU TIME: 346.270431 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.134296 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.754700 s ] [ CPU TIME: 346.296550 s ] <<<<< ..
* Nuclear repulsion energy 212.8576748109533
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.137566 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.796402 s ] [ CPU TIME: 349.249185 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.137600 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.799113 s ] [ CPU TIME: 349.441172 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.137611 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.800397 s ] [ CPU TIME: 349.531714 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.137611 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.801188 s ] [ CPU TIME: 349.587510 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.137611 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.801981 s ] [ CPU TIME: 349.643317 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.137611 GB ] [ VIRT MEM : 5.375767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.802428 s ] [ CPU TIME: 349.675182 s ] <<<<< ..
Energy of the guess = -278.808388470748
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -292.3931235095 -13.5847350388 0.7363069067 0.0000000000 1
2 -293.9175920511 -1.5244685415 0.4465448689 0.0000000000 2
3 -294.5896876334 -0.6720955823 0.0963631056 0.0000000000 3
4 -294.6141781927 -0.0244905593 0.0163467747 0.0000000000 4
5 -294.6155942854 -0.0014160927 0.0041334986 0.0000000000 5
6 -294.6157352879 -0.0001410025 0.0013687362 0.0000000000 6
7 -294.6157420665 -0.0000067786 0.0005912161 0.0000000000 7
8 -294.6157429244 -0.0000008578 0.0002010017 0.0000000000 8
9 -294.6157427197 0.0000002047 0.0002104378 0.0000000000 0
10 -294.6157430110 -0.0000002913 0.0000911826 0.0000000000 1
11 -294.6157430608 -0.0000000499 0.0000515139 0.0000000000 0
12 -294.6157430712 -0.0000000103 0.0000247832 0.0000000000 1
13 -294.6157430735 -0.0000000023 0.0000136840 0.0000000000 0
14 -294.6157430741 -0.0000000005 0.0000071632 0.0000000000 1
15 -294.6157430742 -0.0000000001 0.0000038669 0.0000000000 0
16 -294.6157430742 -0.0000000000 0.0000021892 0.0000000000 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.139862 GB ] [ VIRT MEM : 5.375767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.744660 s ] [ CPU TIME: 543.924815 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.6632238096
2 -15.6631869070
3 -15.6623534035
4 -15.6623503547
5 -11.3436076930
6 -11.3435726771
7 -1.4433131134
8 -1.3388389677
9 -1.1928931374
10 -1.0265303110
11 -0.9600940055
12 -0.7897941805
13 -0.7503260941
14 -0.6989104122
15 -0.6452383260
16 -0.5629197030
17 -0.5318369185
18 -0.5247179416
19 -0.4947396999
20 -0.4331415282
21 -0.4161948249
22 0.0352346538
23 0.0857652343
24 0.2049806338
25 0.2051314694
26 0.2936570123
27 0.3258837241
28 0.3535264417
29 0.4332711900
30 0.4826753776
31 0.5132053352
32 0.6061883742
33 0.6464596375
34 0.6843590535
35 0.6913765350
36 0.6927044233
37 0.7247810110
38 0.8320154120
39 0.8721108165
40 0.8984811319
41 0.9135278395
42 0.9140081068
43 0.9635914244
44 0.9737351892
45 0.9779762909
46 1.0263739670
47 1.0356396321
48 1.0690420506
49 1.0939221172
50 1.0963874408
51 1.1387214228
52 1.1609922953
53 1.1768040823
54 1.2790395520
55 1.2921341676
56 1.3501170986
57 1.3823295025
58 1.4748759870
59 1.5436904702
60 1.5760080741
61 1.6222545642
62 1.6638286347
63 1.6904677257
64 1.7251885292
65 1.7883298303
66 1.7968765173
67 1.8635492267
68 1.8948507315
69 1.8988373245
70 1.9797262669
71 1.9831191791
72 2.0240642169
73 2.1825332070
74 2.3167709272
75 2.3644153700
76 2.3655235916
77 2.4128939703
78 2.4466618146
79 2.5190764173
80 2.5526510363
81 2.6077414331
82 2.6383524225
83 2.6653548415
84 2.7544381758
85 2.7699681569
86 2.8134079815
87 3.0085766924
88 3.0111474465
89 3.0803374305
90 3.1086903217
91 3.2018842110
92 3.2214121077
93 3.4310412804
94 3.7651351131
======== ================
.. >>>>> [ RES MEM : 0.140072 GB ] [ VIRT MEM : 5.514488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.750935 s ] [ CPU TIME: 544.361845 s ] <<<<< ..
* SCF energy -294.6157430742373
.. >>>>> [ RES MEM : 0.140221 GB ] [ VIRT MEM : 5.514488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.852756 s ] [ CPU TIME: 550.728142 s ] <<<<< ..
Wall time: 0:00:17

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Core : (1, 2, 3, 4, 5, 6, 7, 8, 9)
Inactive
Active : (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)
Virtual
Deleted

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Date: 16/11/2020 06:26:07
===============
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 : thiophene
Task server running : tcp://172.28.1.51:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.008995 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042697 s ] [ CPU TIME: 0.023381 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044587 s ] [ CPU TIME: 0.024028 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055498 s ] [ CPU TIME: 0.025001 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056138 s ] [ CPU TIME: 0.025429 s ] <<<<< ..
* mo_num 94
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011036 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.149439 s ] [ CPU TIME: 2.027219 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011036 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.184728 s ] [ CPU TIME: 4.386439 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485760
* Dimension of the psi arrays 10485760
* N_int 2
Read psi_det
* Number of unique beta determinants 1064226
* Number of unique alpha determinants 1083688
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.211163 GB ] [ VIRT MEM : 7.142662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.761568 s ] [ CPU TIME: 3257.705030 s ] <<<<< ..
* Number of active MOs 85
* Number of core MOs 9
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5 6
7 8 9
Active MOs:
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
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
.. >>>>> [ RES MEM : 2.211311 GB ] [ VIRT MEM : 7.142662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.770210 s ] [ CPU TIME: 3258.318641 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 2.0000000000 10.0000000000
6 2.0000000000 12.0000000000
7 2.0000000000 14.0000000000
8 2.0000000000 16.0000000000
9 2.0000000000 18.0000000000
10 1.9878949093 19.9878949093
11 1.9846049207 21.9724998300
12 1.9838589204 23.9563587504
13 1.9789432259 25.9353019763
14 1.9786140523 27.9139160286
15 1.9775330333 29.8914490619
16 1.9741044578 31.8655535197
17 1.9720105118 33.8375640315
18 1.9719929067 35.8095569381
19 1.9683359864 37.7778929245
20 1.9682164970 39.7461094216
21 1.9523122232 41.6984216448
22 1.9256533473 43.6240749920
23 0.0679608263 43.6920358183
24 0.0361657936 43.7282016119
25 0.0232961150 43.7514977269
26 0.0195290849 43.7710268118
27 0.0155428397 43.7865696516
28 0.0150212426 43.8015908941
29 0.0136459008 43.8152367949
30 0.0123916141 43.8276284090
31 0.0117379810 43.8393663900
32 0.0111440202 43.8505104102
33 0.0099056571 43.8604160673
34 0.0087982758 43.8692143431
35 0.0087160981 43.8779304412
36 0.0085628401 43.8864932813
37 0.0077066118 43.8941998931
38 0.0061201035 43.9003199966
39 0.0058738470 43.9061938436
40 0.0056283693 43.9118222129
41 0.0056230829 43.9174452959
42 0.0054184120 43.9228637078
43 0.0053984638 43.9282621716
44 0.0051925176 43.9334546892
45 0.0047030077 43.9381576968
46 0.0042563527 43.9424140495
47 0.0041994206 43.9466134701
48 0.0038326461 43.9504461163
49 0.0035214576 43.9539675738
50 0.0032911751 43.9572587490
51 0.0031216462 43.9603803952
52 0.0028287991 43.9632091943
53 0.0027109445 43.9659201388
54 0.0026802570 43.9686003957
55 0.0022519559 43.9708523516
56 0.0022017735 43.9730541251
57 0.0021848899 43.9752390149
58 0.0019487659 43.9771877808
59 0.0018051539 43.9789929347
60 0.0015198435 43.9805127782
61 0.0014334424 43.9819462207
62 0.0013475308 43.9832937515
63 0.0013184379 43.9846121894
64 0.0012261240 43.9858383134
65 0.0010465017 43.9868848151
66 0.0010053168 43.9878901319
67 0.0009683066 43.9888584385
68 0.0009343971 43.9897928357
69 0.0008743616 43.9906671973
70 0.0008723735 43.9915395709
71 0.0007587404 43.9922983112
72 0.0007345647 43.9930328759
73 0.0006722361 43.9937051120
74 0.0006702788 43.9943753908
75 0.0005994649 43.9949748556
76 0.0005447230 43.9955195787
77 0.0004593853 43.9959789640
78 0.0004593213 43.9964382853
79 0.0004258840 43.9968641693
80 0.0003746012 43.9972387705
81 0.0003731280 43.9976118984
82 0.0003477393 43.9979596378
83 0.0002821421 43.9982417798
84 0.0002701565 43.9985119364
85 0.0002396538 43.9987515901
86 0.0002148549 43.9989664451
87 0.0001909019 43.9991573469
88 0.0001591251 43.9993164720
89 0.0001463150 43.9994627870
90 0.0001302944 43.9995930814
91 0.0001267765 43.9997198579
92 0.0001028669 43.9998227248
93 0.0000942823 43.9999170071
94 0.0000829929 44.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.215576 GB ] [ VIRT MEM : 7.224903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.793258 s ] [ CPU TIME: 3259.964447 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.215576 GB ] [ VIRT MEM : 7.224903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.794324 s ] [ CPU TIME: 3260.040636 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:31

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Date: 15/11/2020 18:41:35
===============
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 : thiophene
Task server running : tcp://172.28.1.51:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014172 s ] [ CPU TIME: 0.038344 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050886 s ] [ CPU TIME: 0.039465 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084470 s ] [ CPU TIME: 0.040322 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105020 s ] [ CPU TIME: 0.041185 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105640 s ] [ CPU TIME: 0.041621 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010792 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.178731 s ] [ CPU TIME: 0.399927 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.203202 s ] [ CPU TIME: 1.628730 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.219736 s ] [ CPU TIME: 2.643015 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011120 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.223158 s ] [ CPU TIME: 2.861631 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255710 s ] [ CPU TIME: 5.094206 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270537 s ] [ CPU TIME: 6.114573 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011330 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.273778 s ] [ CPU TIME: 6.330687 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011341 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.277279 s ] [ CPU TIME: 6.572060 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.290558 s ] [ CPU TIME: 7.485007 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.234796 -0.052169
C 6.000000 0.000000 -1.234796 -0.052169
C 6.000000 0.000000 0.711065 -1.313935
C 6.000000 0.000000 -0.711065 -1.313935
S 16.000000 0.000000 0.000000 1.149641
H 1.000000 0.000000 2.270319 0.235893
H 1.000000 0.000000 -2.270319 0.235893
H 1.000000 0.000000 1.316382 -2.205444
H 1.000000 0.000000 -1.316382 -2.205444
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.296693 s ] [ CPU TIME: 7.907108 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.305884 s ] [ CPU TIME: 8.530852 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.307337 s ] [ CPU TIME: 8.630855 s ] <<<<< ..
* mo_num 94
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.392572 s ] [ CPU TIME: 14.491047 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.393403 s ] [ CPU TIME: 14.548106 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.394222 s ] [ CPU TIME: 14.604299 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.475024 s ] [ CPU TIME: 20.165760 s ] <<<<< ..
AO map initialized : 12253725
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016193 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.485501 s ] [ CPU TIME: 20.886692 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016193 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.486489 s ] [ CPU TIME: 20.954730 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 75.5437183380127 MB
Number of AO integrals : 6433296
cpu time : 419.047915000000 s
wall time : 6.40904402732849 s ( x 65.3838408993850 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.130688 GB ] [ VIRT MEM : 5.257473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.924841 s ] [ CPU TIME: 442.071586 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.133614 GB ] [ VIRT MEM : 5.380104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.929629 s ] [ CPU TIME: 442.399322 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.133614 GB ] [ VIRT MEM : 5.380104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.935510 s ] [ CPU TIME: 442.816430 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.136021 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.188592 s ] [ CPU TIME: 460.069096 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.136021 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.188954 s ] [ CPU TIME: 460.095331 s ] <<<<< ..
* Nuclear repulsion energy 202.7006509431250
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.140087 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.218034 s ] [ CPU TIME: 462.183333 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.140102 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.220633 s ] [ CPU TIME: 462.369862 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.221938 s ] [ CPU TIME: 462.463326 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.222738 s ] [ CPU TIME: 462.520557 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.223498 s ] [ CPU TIME: 462.574765 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.382492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.223938 s ] [ CPU TIME: 462.606278 s ] <<<<< ..
Energy of the guess = -539.299769551089
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -541.8002147583 -2.5004452072 1.4385136058 0.0000000000 1
2 -548.3505294965 -6.5503147382 1.3945827209 0.0000000000 2
3 -551.2601944985 -2.9096650019 0.0992683815 0.0000000000 3
4 -551.3140114140 -0.0538169155 0.0472002702 0.0000000000 4
5 -551.3202119363 -0.0062005223 0.0087952675 0.0000000000 5
6 -551.3209299674 -0.0007180311 0.0040209382 0.0000000000 6
7 -551.3209920581 -0.0000620907 0.0013214335 0.0000000000 7
8 -551.3209979075 -0.0000058494 0.0011636560 0.0000000000 8
9 -551.3209997886 -0.0000018811 0.0009383178 0.0000000000 9
10 -551.3210022075 -0.0000024190 0.0009646808 0.5000000000 0
11 -551.3210023576 -0.0000001500 0.0001841874 0.2500000000 1
12 -551.3210024142 -0.0000000567 0.0001014356 0.1250000000 0
13 -551.3210024356 -0.0000000214 0.0000557869 0.0625000000 1
14 -551.3210024428 -0.0000000072 0.0000283455 0.0312500000 0
15 -551.3210024450 -0.0000000022 0.0000144847 0.0156250000 1
16 -551.3210024443 0.0000000007 0.0000180086 0.0312500000 0
17 -551.3210024454 -0.0000000011 0.0000107515 0.0156250000 1
18 -551.3210024457 -0.0000000003 0.0000047441 0.0078125000 0
19 -551.3210024458 -0.0000000001 0.0000029748 0.0039062500 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.143063 GB ] [ VIRT MEM : 5.382492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.437906 s ] [ CPU TIME: 812.002324 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -91.9782065150
2 -11.2640165789
3 -11.2639878463
4 -11.2410954886
5 -11.2401000452
6 -8.9821067994
7 -6.6636833324
8 -6.6626746395
9 -6.6608333835
10 -1.1708871750
11 -0.9848020080
12 -0.9835374123
13 -0.7668652924
14 -0.7493892483
15 -0.6962104690
16 -0.5742978672
17 -0.5490892588
18 -0.5247509112
19 -0.5201045357
20 -0.4721134993
21 -0.3439039985
22 -0.3252055476
23 0.1259648556
24 0.1931666665
25 0.1948040163
26 0.2213830244
27 0.2324284441
28 0.2343069355
29 0.2641460623
30 0.2862508093
31 0.4092137588
32 0.4419839162
33 0.5437942565
34 0.5915997644
35 0.6042910199
36 0.6472284703
37 0.6740444169
38 0.6910960425
39 0.6963733210
40 0.6995724319
41 0.7227097226
42 0.7244083486
43 0.7398403756
44 0.8029713324
45 0.8058766327
46 0.8179130713
47 0.8429509390
48 0.8672046355
49 0.8771538311
50 0.9245924626
51 0.9372635998
52 0.9800801016
53 0.9885828017
54 1.0814210713
55 1.1093865961
56 1.1427189160
57 1.1679083839
58 1.2176532600
59 1.2266662916
60 1.2506239299
61 1.2844665033
62 1.3162933110
63 1.3554410464
64 1.4142137657
65 1.5264998202
66 1.5357303210
67 1.5921858485
68 1.6386697866
69 1.7476807417
70 1.7568674713
71 1.8270023675
72 1.8461572540
73 1.8757948263
74 1.9279800794
75 1.9434082767
76 1.9665750503
77 2.0193280149
78 2.0283229246
79 2.0950780779
80 2.1038939475
81 2.2248762711
82 2.2301601863
83 2.2397502128
84 2.2747747031
85 2.3467869941
86 2.4356954128
87 2.4652053910
88 2.7105093276
89 2.7114147966
90 2.7618520189
91 2.8798558364
92 2.9674354784
93 3.0756482045
94 3.5947922657
======== ================
.. >>>>> [ RES MEM : 0.143326 GB ] [ VIRT MEM : 5.521214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.444295 s ] [ CPU TIME: 812.445144 s ] <<<<< ..
* SCF energy -551.3210024458040
.. >>>>> [ RES MEM : 0.143375 GB ] [ VIRT MEM : 5.521214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.585520 s ] [ CPU TIME: 821.627689 s ] <<<<< ..
Wall time: 0:00:20

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+ INPUT=triazine
+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 58844 -ocomm=
+++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
+++ cd /users/p18005/veril/tmpdir/qp2
+++ pwd -P
++ export QP_ROOT=/tmpdir/veril/qp2
++ QP_ROOT=/tmpdir/veril/qp2
++ WD=/users/p18005/veril/tmpdir/Ec/triazine/cc-pvdz
++ cd /tmpdir/veril/qp2/etc
++ for SCRIPT in '*.rc'
++ source 00.qp_root.rc
+++ export QP_ROOT=/tmpdir/veril/qp2
+++ QP_ROOT=/tmpdir/veril/qp2
++ for SCRIPT in '*.rc'
++ source autocomplete.rc
++++ ps -p 58844 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 58844 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ complete -F _configure_Complete configure
++ for SCRIPT in '*.rc'
++ source ezfio.rc
+++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 58844 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++ for SCRIPT in '*.rc'
++ source irpf90.rc
+++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 58844 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
++ for SCRIPT in '*.rc'
++ source libraries.rc
+++ QP_LIB=
++ for SCRIPT in '*.rc'
++ source local.rc
++ for SCRIPT in '*.rc'
++ source ninja.rc
+++ export NINJA=/tmpdir/veril/qp2/bin/ninja
+++ NINJA=/tmpdir/veril/qp2/bin/ninja
++ for SCRIPT in '*.rc'
++ source ocaml.rc
+++ [[ -z /tmpdir/veril/qp2/external/opam ]]
+++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
++ for SCRIPT in '*.rc'
++ source paths.rc
+++ QP_PYTHON=
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 58844 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source irpf90.rc
++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 58844 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ninja.rc
++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
++++ NINJA=/tmpdir/veril/qp2/bin/ninja
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ocaml.rc
++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ eval 'value_1=${PYTHONPATH}'
+++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]]
++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
++++ eval 'value_1=${PATH}'
+++++ value_1=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ [[ -z /tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]]
++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
++++ eval 'value_1=${LD_LIBRARY_PATH}'
+++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]]
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
++++ eval 'value_1=${LIBRARY_PATH}'
+++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include
++++ eval 'value_1=${C_INCLUDE_PATH}'
+++++ value_1=/tmpdir/veril/qp2/include:
++++ [[ -z /tmpdir/veril/qp2/include: ]]
++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
++ for SCRIPT in '*.rc'
++ source qp.rc
++++ ps -p 58844 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
+++ source /tmpdir/veril/qp2/etc/ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 58844 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ complete -F _qp_Complete qp
++ cd /users/p18005/veril/tmpdir/Ec/triazine/cc-pvdz
++ [[ -z /tmpdir/veril/qp2 ]]
+ set -e
+ qp set_file triazine
+ case $1 in
+ [[ -d triazine ]]
+ ezfio set_file triazine
+ case $1 in
+ shift
+ _ezfio_set_file triazine
+ _require_first_argument triazine
+ [[ -z triazine ]]
+ return 0
+ [[ ! -d triazine ]]
+ export EZFIO_FILE=triazine
+ EZFIO_FILE=triazine
+ _ezfio_info 'Set file triazine'
+ :
+ return 0
+ qp set determinants n_states 1
+ case $1 in
+ ezfio set determinants n_states 1
+ case $1 in
+ shift
+ _ezfio_set determinants n_states 1
+ _require_ezfio_file
+ [[ -z triazine ]]
+ [[ ! -d triazine ]]
+ _require_first_argument determinants n_states 1
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_states 1
+ [[ -z n_states ]]
+ [[ -z 1 ]]
+ _ezfio_py set determinants n_states
+ echo 1
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
+ return 0
+ qp set determinants read_wf True
+ case $1 in
+ ezfio set determinants read_wf True
+ case $1 in
+ shift
+ _ezfio_set determinants read_wf True
+ _require_ezfio_file
+ [[ -z triazine ]]
+ [[ ! -d triazine ]]
+ _require_first_argument determinants read_wf True
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants read_wf True
+ [[ -z read_wf ]]
+ [[ -z True ]]
+ _ezfio_py set determinants read_wf
+ echo True
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf
+ return 0
+ qp set determinants s2_eig False
+ case $1 in
+ ezfio set determinants s2_eig False
+ case $1 in
+ shift
+ _ezfio_set determinants s2_eig False
+ _require_ezfio_file
+ [[ -z triazine ]]
+ [[ ! -d triazine ]]
+ _require_first_argument determinants s2_eig False
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants s2_eig False
+ [[ -z s2_eig ]]
+ [[ -z False ]]
+ _ezfio_py set determinants s2_eig
+ echo False
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig
+ return 0
+ qp set determinants n_det_max 1e7
+ case $1 in
+ ezfio set determinants n_det_max 1e7
+ case $1 in
+ shift
+ _ezfio_set determinants n_det_max 1e7
+ _require_ezfio_file
+ [[ -z triazine ]]
+ [[ ! -d triazine ]]
+ _require_first_argument determinants n_det_max 1e7
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_det_max 1e7
+ [[ -z n_det_max ]]
+ [[ -z 1e7 ]]
+ echo 1e7
+ _ezfio_py set determinants n_det_max
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max
+ return 0
+ qp run scf
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' triazine
++ qp_run scf triazine
0.02 % in 1 seconds
+ unset COMMAND
+ qp set_frozen_core
+ case $1 in
+ which qp_set_frozen_core
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' triazine
++ qp_set_frozen_core triazine
+ unset COMMAND
+ qp run fci
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' triazine
++ qp_run fci triazine
0.02 % in 1 seconds
50.00 % in 1 seconds
16.67 % in 0 seconds
9.09 % in 0 seconds
4.76 % in 0 seconds
2.44 % in 0 seconds
1.23 % in 0 seconds
0.62 % in 0 seconds
0.31 % in 1 seconds
0.16 % in 1 seconds
0.08 % in 0 seconds
0.04 % in 0 seconds
0.02 % in 0 seconds
0.01 % in 0 seconds
10.84 % in 10 seconds
0.00 % in 1 seconds
5.20 % in 11 seconds
0.00 % in 0 seconds
2.08 % in 10 seconds
4.79 % in 20 seconds
0.00 % in 0 seconds
0.88 % in 10 seconds
2.03 % in 20 seconds
3.36 % in 30 seconds
4.69 % in 40 seconds
5.97 % in 50 seconds
7.28 % in 60 seconds
16.67 % in 1 seconds
16.67 % in 1 seconds
16.67 % in 0 seconds
16.67 % in 0 seconds
16.67 % in 1 seconds
16.67 % in 1 seconds
16.67 % in 1 seconds
16.67 % in 1 seconds
16.67 % in 1 seconds
0.00 % in 1 seconds
0.33 % in 11 seconds
0.89 % in 21 seconds
1.45 % in 31 seconds
2.02 % in 41 seconds
2.58 % in 51 seconds
3.18 % in 61 seconds
3.76 % in 71 seconds
4.35 % in 81 seconds
4.91 % in 91 seconds
5.50 % in 101 seconds
6.04 % in 111 seconds
6.56 % in 121 seconds
7.13 % in 131 seconds
7.70 % in 141 seconds
8.26 % in 151 seconds
8.77 % in 161 seconds
8.95 % in 171 seconds
10.00 % in 1 seconds
10.00 % in 1 seconds
10.00 % in 1 seconds
10.00 % in 1 seconds
10.00 % in 1 seconds
10.00 % in 1 seconds
10.00 % in 1 seconds
10.00 % in 1 seconds
10.00 % in 1 seconds
0.00 % in 2 seconds
0.11 % in 12 seconds
0.30 % in 22 seconds
0.54 % in 32 seconds
0.80 % in 42 seconds
1.14 % in 52 seconds
1.39 % in 62 seconds
1.72 % in 72 seconds
1.94 % in 82 seconds
2.20 % in 92 seconds
2.48 % in 102 seconds
2.76 % in 112 seconds
3.02 % in 122 seconds
3.33 % in 132 seconds
3.61 % in 142 seconds
3.91 % in 152 seconds
4.16 % in 162 seconds
4.37 % in 172 seconds
4.66 % in 182 seconds
4.91 % in 192 seconds
5.21 % in 202 seconds
5.48 % in 212 seconds
5.70 % in 222 seconds
5.94 % in 232 seconds
6.20 % in 242 seconds
6.49 % in 252 seconds
6.68 % in 262 seconds
6.94 % in 272 seconds
7.19 % in 282 seconds
7.45 % in 292 seconds
7.69 % in 302 seconds
7.96 % in 312 seconds
8.16 % in 322 seconds
8.40 % in 332 seconds
8.59 % in 342 seconds
8.83 % in 352 seconds
9.08 % in 362 seconds
9.32 % in 372 seconds
9.60 % in 382 seconds
9.85 % in 392 seconds
10.08 % in 402 seconds
10.30 % in 412 seconds
10.53 % in 422 seconds
10.77 % in 432 seconds
10.97 % in 443 seconds
11.23 % in 453 seconds
11.34 % in 463 seconds
11.40 % in 474 seconds
5.56 % in 1 seconds
44.44 % in 11 seconds
5.56 % in 2 seconds
50.00 % in 12 seconds
5.56 % in 1 seconds
44.44 % in 11 seconds
5.56 % in 1 seconds
44.44 % in 11 seconds
5.56 % in 1 seconds
44.44 % in 11 seconds
5.56 % in 1 seconds
44.44 % in 11 seconds
5.56 % in 2 seconds
50.00 % in 12 seconds
5.56 % in 2 seconds
50.00 % in 12 seconds
5.56 % in 1 seconds
44.44 % in 11 seconds
5.56 % in 2 seconds
50.00 % in 12 seconds
5.56 % in 1 seconds
44.44 % in 11 seconds
0.00 % in 6 seconds
0.02 % in 17 seconds
0.15 % in 27 seconds
0.30 % in 37 seconds
0.39 % in 49 seconds
0.57 % in 59 seconds
0.70 % in 69 seconds
0.84 % in 79 seconds
0.95 % in 89 seconds
1.12 % in 99 seconds
1.29 % in 109 seconds
1.39 % in 119 seconds
1.56 % in 129 seconds
1.72 % in 139 seconds
1.83 % in 149 seconds
1.97 % in 159 seconds
2.15 % in 169 seconds
2.30 % in 179 seconds
2.47 % in 189 seconds
2.62 % in 199 seconds
2.73 % in 209 seconds
2.91 % in 219 seconds
3.04 % in 229 seconds
3.18 % in 239 seconds
3.32 % in 249 seconds
3.46 % in 259 seconds
3.60 % in 269 seconds
3.76 % in 279 seconds
3.89 % in 289 seconds
4.04 % in 299 seconds
4.16 % in 309 seconds
4.34 % in 319 seconds
4.49 % in 330 seconds
4.68 % in 340 seconds
4.77 % in 350 seconds
4.93 % in 360 seconds
5.04 % in 370 seconds
5.23 % in 380 seconds
5.31 % in 390 seconds
5.48 % in 400 seconds
5.57 % in 410 seconds
5.74 % in 420 seconds
5.84 % in 430 seconds
5.99 % in 440 seconds
6.15 % in 450 seconds
6.29 % in 460 seconds
6.40 % in 470 seconds
6.55 % in 480 seconds
6.67 % in 490 seconds
6.79 % in 500 seconds
6.93 % in 510 seconds
7.02 % in 520 seconds
7.15 % in 531 seconds
7.32 % in 541 seconds
7.43 % in 551 seconds
7.57 % in 561 seconds
7.68 % in 571 seconds
7.78 % in 581 seconds
7.90 % in 593 seconds

5
triazine/cc-pvdz/triazine.fc.out Normal file
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@ -0,0 +1,5 @@
Core : (1, 2, 3, 4, 5, 6)
Inactive
Active : (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)
Virtual
Deleted

3106
triazine/cc-pvdz/triazine.fci.out Normal file
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362
triazine/cc-pvdz/triazine.scf.out Normal file
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@ -0,0 +1,362 @@
Date: 16/11/2020 09:14:38
===============
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 : triazine
Task server running : tcp://172.28.0.179:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005473 s ] [ CPU TIME: 0.037782 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.022888 s ] [ CPU TIME: 0.039232 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051273 s ] [ CPU TIME: 0.040125 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067256 s ] [ CPU TIME: 0.041043 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067899 s ] [ CPU TIME: 0.041496 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010799 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.159060 s ] [ CPU TIME: 4.315659 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.194915 s ] [ CPU TIME: 6.711126 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011139 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.199175 s ] [ CPU TIME: 6.960390 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011147 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.202610 s ] [ CPU TIME: 7.182896 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011318 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.206990 s ] [ CPU TIME: 7.479390 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011318 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.235032 s ] [ CPU TIME: 9.438391 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011333 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.237984 s ] [ CPU TIME: 9.645377 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011356 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.241429 s ] [ CPU TIME: 9.885743 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011360 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.244140 s ] [ CPU TIME: 10.074235 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -1.118759 -0.645916
C 6.000000 0.000000 0.000000 1.291831
C 6.000000 0.000000 1.118759 -0.645916
N 7.000000 0.000000 -1.188663 0.686275
N 7.000000 0.000000 1.188663 0.686275
N 7.000000 0.000000 0.000000 -1.372550
H 1.000000 0.000000 2.054778 -1.186327
H 1.000000 0.000000 -2.054778 -1.186327
H 1.000000 0.000000 0.000000 2.372653
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011360 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.248496 s ] [ CPU TIME: 10.381596 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.011578 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255115 s ] [ CPU TIME: 10.842239 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.011578 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.256425 s ] [ CPU TIME: 10.934439 s ] <<<<< ..
* mo_num 99
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015900 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.345733 s ] [ CPU TIME: 17.200027 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.015900 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.346524 s ] [ CPU TIME: 17.256652 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015900 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.347329 s ] [ CPU TIME: 17.313134 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015900 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.390906 s ] [ CPU TIME: 20.396686 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016308 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.393919 s ] [ CPU TIME: 20.611737 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.394768 s ] [ CPU TIME: 20.672732 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 93.1132259368896 MB
Number of AO integrals : 8075751
cpu time : 325.771542000000 s
wall time : 5.15992307662964 s ( x 63.1349609600746 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.147221 GB ] [ VIRT MEM : 5.281078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.705941 s ] [ CPU TIME: 357.037742 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.149677 GB ] [ VIRT MEM : 5.407665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.712585 s ] [ CPU TIME: 357.483957 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.149677 GB ] [ VIRT MEM : 5.407665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.713363 s ] [ CPU TIME: 357.538025 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.151890 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.024904 s ] [ CPU TIME: 369.887469 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.151890 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.025258 s ] [ CPU TIME: 369.912859 s ] <<<<< ..
* Nuclear repulsion energy 212.1077265542655
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.156116 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.075103 s ] [ CPU TIME: 373.455169 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.156128 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.077969 s ] [ CPU TIME: 373.660746 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.156166 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.079475 s ] [ CPU TIME: 373.768613 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.156166 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.080276 s ] [ CPU TIME: 373.825846 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.156166 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.081098 s ] [ CPU TIME: 373.884585 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.156166 GB ] [ VIRT MEM : 5.410328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.081527 s ] [ CPU TIME: 373.915677 s ] <<<<< ..
Energy of the guess = -264.067069032557
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -277.7682885069 -13.7012194743 0.4135528000 0.0000000000 1
2 -278.4122214503 -0.6439329435 0.3114697844 0.0000000000 2
3 -278.7059003267 -0.2936788764 0.0469954606 0.0000000000 3
4 -278.7147673061 -0.0088669794 0.0320130161 0.0000000000 4
5 -278.7171911583 -0.0024238522 0.0038996958 0.0000000000 5
6 -278.7172882790 -0.0000971207 0.0017596692 0.0000000000 6
7 -278.7173058348 -0.0000175558 0.0010446171 0.0000000000 7
8 -278.7173166006 -0.0000107657 0.0007185727 0.0000000000 8
9 -278.7173172841 -0.0000006835 0.0007324040 0.0000000000 9
10 -278.7173179528 -0.0000006688 0.0008067456 0.5000000000 0
11 -278.7173183801 -0.0000004272 0.0004284190 0.2500000000 1
12 -278.7173187662 -0.0000003862 0.0003319850 0.1250000000 0
13 -278.7173190530 -0.0000002868 0.0002373753 0.0625000000 1
14 -278.7173192269 -0.0000001739 0.0001597597 0.0312500000 0
15 -278.7173193167 -0.0000000897 0.0001039009 0.0156250000 1
16 -278.7173192129 0.0000001038 0.0001539383 0.0312500000 0
17 -278.7173193102 -0.0000000973 0.0001099664 0.0156250000 1
18 -278.7173193556 -0.0000000454 0.0000669013 0.0078125000 0
19 -278.7173193756 -0.0000000199 0.0000452001 0.0039062500 1
20 -278.7173193841 -0.0000000085 0.0000274960 0.0019531250 0
21 -278.7173193876 -0.0000000036 0.0000184280 0.0009765625 1
22 -278.7173193891 -0.0000000015 0.0000112506 0.0004882812 0
23 -278.7173193897 -0.0000000006 0.0000075503 0.0002441406 1
24 -278.7173193899 -0.0000000003 0.0000046905 0.0001220703 0
25 -278.7173193901 -0.0000000001 0.0000031106 0.0000610352 1
26 -278.7173193901 -0.0000000000 0.0000019567 0.0000305176 0
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.158936 GB ] [ VIRT MEM : 5.410328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.409864 s ] [ CPU TIME: 700.651867 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.5879389281
2 -15.5879388160
3 -15.5878979215
4 -11.3435152310
5 -11.3435151872
6 -11.3435124773
7 -1.3640524045
8 -1.2158368728
9 -1.2158368408
10 -0.9303361748
11 -0.9303361549
12 -0.7598280127
13 -0.7427301954
14 -0.6119172692
15 -0.6119172519
16 -0.6081288319
17 -0.5743553875
18 -0.4366604909
19 -0.4366604556
20 -0.4354413423
21 -0.4354413191
22 0.0979802644
23 0.0979802660
24 0.2052514833
25 0.2214393235
26 0.2214393324
27 0.3107091493
28 0.3838898604
29 0.3838898743
30 0.3978321523
31 0.4529444750
32 0.5388428064
33 0.5388428300
34 0.6382685747
35 0.6942014120
36 0.6942014124
37 0.7016165068
38 0.7140791900
39 0.7140792097
40 0.7549325212
41 0.7549325352
42 0.9153162367
43 0.9153162552
44 0.9174514701
45 0.9464259911
46 0.9702287343
47 1.0445405488
48 1.0445405575
49 1.0583253636
50 1.0750833893
51 1.0750834315
52 1.1034940707
53 1.1665735898
54 1.1665735971
55 1.2073098025
56 1.2366963481
57 1.3101602595
58 1.3101602781
59 1.3211362043
60 1.3710185711
61 1.3710185790
62 1.5310470543
63 1.5356460872
64 1.5356461133
65 1.6380383919
66 1.7243789199
67 1.7243789484
68 1.7740281590
69 1.7936710717
70 1.7936710957
71 1.9014077686
72 1.9298154870
73 1.9298154881
74 1.9983312911
75 1.9983313004
76 2.0458269513
77 2.1687281224
78 2.1687281389
79 2.3964464534
80 2.3964464569
81 2.4157523596
82 2.4157523612
83 2.4706962281
84 2.5133949352
85 2.5395639262
86 2.5395639324
87 2.5659027593
88 2.5659027872
89 2.6738477756
90 2.9480875718
91 2.9530643563
92 2.9530643713
93 3.0336527469
94 3.1094585817
95 3.1094586096
96 3.2561753039
97 3.2744510242
98 3.2744510510
99 3.5794099541
======== ================
.. >>>>> [ RES MEM : 0.159130 GB ] [ VIRT MEM : 5.549049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.417114 s ] [ CPU TIME: 701.167676 s ] <<<<< ..
* SCF energy -278.7173193900954
.. >>>>> [ RES MEM : 0.159206 GB ] [ VIRT MEM : 5.549049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.525328 s ] [ CPU TIME: 707.968014 s ] <<<<< ..
Wall time: 0:00:20