CBD/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.cis.out

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2021-04-14 11:41:05 +02:00
Date: 15/03/2021 05:15:46
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.0.226:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037088 s ] [ CPU TIME: 0.028618 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041148 s ] [ CPU TIME: 0.029163 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.191205 s ] [ CPU TIME: 9.030185 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207877 s ] [ CPU TIME: 10.193628 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.208491 s ] [ CPU TIME: 10.237827 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.212000 s ] [ CPU TIME: 10.481852 s ] <<<<< ..
* mo_num 276
Read mo_coef
* N_int 5
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025093 GB ] [ VIRT MEM : 4.930679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.403673 s ] [ CPU TIME: 16.207205 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025093 GB ] [ VIRT MEM : 4.930679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.404280 s ] [ CPU TIME: 16.249071 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.032673 GB ] [ VIRT MEM : 4.938137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.416959 s ] [ CPU TIME: 17.064014 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.032673 GB ] [ VIRT MEM : 4.938137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.419317 s ] [ CPU TIME: 17.227000 s ] <<<<< ..
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.038174 GB ] [ VIRT MEM : 4.976791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.457960 s ] [ CPU TIME: 19.873485 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.047668 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.518669 s ] [ CPU TIME: 23.961515 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.047726 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.546709 s ] [ CPU TIME: 25.876795 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.047741 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.554034 s ] [ CPU TIME: 26.258400 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.047859 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.561673 s ] [ CPU TIME: 26.653920 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.048107 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.567344 s ] [ CPU TIME: 27.032856 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.048107 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.568000 s ] [ CPU TIME: 27.078815 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.049591 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.796518 s ] [ CPU TIME: 41.066787 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.049759 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.799665 s ] [ CPU TIME: 41.268829 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.049782 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.802516 s ] [ CPU TIME: 41.453653 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.049786 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.805054 s ] [ CPU TIME: 41.620881 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7401.05234909058 MB
Number of AO integrals : 625474990
cpu time : 7867.01345300000 s
wall time : 125.620419025421 s ( x 62.6252763207866 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.378021 GB ] [ VIRT MEM : 12.853275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.191416 s ] [ CPU TIME: 7894.174400 s ] <<<<< ..
Buffers : 527.9827 MB / core
21.25000 % in 136.930716037750 s 13362.4805107117 MB
41.87500 % in 246.932252168655 s 13382.5132789612 MB
65.31250 % in 341.154186010361 s 13382.5212707520 MB
86.25000 % in 429.414591073990 s 13382.5273551941 MB
Molecular integrals provided:
Size of MO map 13382.5284805298 MB
Number of MO integrals: 730632651
cpu time : 31953.3202910000 s
wall time : 480.263677835464 s ( x 66.5328688503215 )
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 23.962166 GB ] [ VIRT MEM : 32.011414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.453981 s ] [ CPU TIME: 39943.688485 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 23.962166 GB ] [ VIRT MEM : 32.011414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.484968 s ] [ CPU TIME: 39943.689320 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 23.963326 GB ] [ VIRT MEM : 32.077633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.565916 s ] [ CPU TIME: 39949.185702 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 23.963326 GB ] [ VIRT MEM : 32.077633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.577426 s ] [ CPU TIME: 39949.989998 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.604515 s ] [ CPU TIME: 39951.880997 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.633008 s ] [ CPU TIME: 39953.870217 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.783694 s ] [ CPU TIME: 39964.155846 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.785468 s ] [ CPU TIME: 39964.279957 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.786895 s ] [ CPU TIME: 39964.369692 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.787179 s ] [ CPU TIME: 39964.390753 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.787470 s ] [ CPU TIME: 39964.410978 s ] <<<<< ..
* Energy of state 1 -153.6293115421595
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.788629 s ] [ CPU TIME: 39964.490595 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 272
Active MOs:
5 6 7 8 9 10
11 12 13 14 15 16
17 18 19 20 21 22
23 24 25 26 27 28
29 30 31 32 33 34
35 36 37 38 39 40
41 42 43 44 45 46
47 48 49 50 51 52
53 54 55 56 57 58
59 60 61 62 63 64
65 66 67 68 69 70
71 72 73 74 75 76
77 78 79 80 81 82
83 84 85 86 87 88
89 90 91 92 93 94
95 96 97 98 99 100
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
* Number of inactive MOs 0
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 24.022205 GB ] [ VIRT MEM : 32.145981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.840644 s ] [ CPU TIME: 39968.101778 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 24.022709 GB ] [ VIRT MEM : 32.155678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.842914 s ] [ CPU TIME: 39968.260302 s ] <<<<< ..
* Number of occupation patterns 2621
.. >>>>> [ RES MEM : 24.034431 GB ] [ VIRT MEM : 32.172832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.862567 s ] [ CPU TIME: 39969.630215 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 24.034431 GB ] [ VIRT MEM : 32.172832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.864187 s ] [ CPU TIME: 39969.743163 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 24.034431 GB ] [ VIRT MEM : 32.172840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.865066 s ] [ CPU TIME: 39969.804158 s ] <<<<< ..
* Number of unique beta determinants 2621
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 24.034908 GB ] [ VIRT MEM : 32.180309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.874174 s ] [ CPU TIME: 39970.404770 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of unique alpha determinants 2621
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 24.035160 GB ] [ VIRT MEM : 32.187778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.885599 s ] [ CPU TIME: 39971.198306 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.035160 GB ] [ VIRT MEM : 32.187778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625.885904 s ] [ CPU TIME: 39971.219384 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 5241
* Number of threads for diagonalization 72
* Memory(Gb) 0.1903770118951797E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.6716773942 0.000000 0.166E-02 -153.6293122214 0.000000 0.185E-01 -153.6825729412 2.000000 0.223E-02
2 -153.6738377251 0.000000 0.163E-03 -153.6407298239 0.000000 0.982E-03 -152.2577782108 0.000195 0.126E+04
3 -153.6742411620 0.000000 0.624E-04 -153.6418959893 0.000000 0.111E-03 -152.9536906845 0.000193 0.111E+03
4 -153.6743904643 0.000000 0.410E-04 -153.6421292504 0.000000 0.473E-04 -153.0991089622 0.000212 0.120E+01
5 -153.6744663969 0.000000 0.178E-04 -153.6422139893 0.000001 0.208E-04 -153.2351767681 0.080445 0.399E+02
6 -153.6744984555 0.000000 0.830E-05 -153.6422570470 0.000000 0.919E-05 -153.4673368457 0.392461 0.232E+02
7 -153.6745168618 0.000000 0.312E-05 -153.6422782610 0.000000 0.425E-05 -153.5203090770 0.018021 0.249E+00
8 -153.6745255916 0.000000 0.194E-05 -153.6422887599 0.000000 0.230E-05 -153.5251952205 0.000700 0.241E-02
9 -153.6745296860 0.000000 0.707E-06 -153.6422945046 0.000000 0.146E-05 -153.5263714562 0.000224 0.167E-02
10 -153.6745315427 0.000000 0.370E-06 -153.6422975529 0.000000 0.800E-06 -153.5275339282 0.000554 0.332E-02
11 -153.6745321046 0.000000 0.130E-06 -153.6422993855 0.000000 0.377E-06 -153.5294295193 0.000977 0.238E-02
12 -153.6745323534 0.000000 0.408E-07 -153.6423002561 0.000000 0.171E-06 -153.5306264971 0.000423 0.778E-03
13 -153.6745324444 0.000000 0.167E-07 -153.6423006217 0.000000 0.781E-07 -153.5312324499 0.000170 0.399E-03
14 -153.6745324863 0.000000 0.730E-08 -153.6423007626 0.000000 0.340E-07 -153.5317199944 0.000086 0.168E-03
1 -153.6745324863 0.000000 0.730E-08 -153.6423007626 0.000000 0.340E-07 -153.5317199944 0.000086 0.168E-03
2 -153.6745324968 0.000000 0.282E-08 -153.6423008006 0.000000 0.121E-07 -153.5318971133 0.000061 0.387E-03
3 -153.6745325038 0.000000 0.178E-08 -153.6423008278 0.000000 0.778E-08 -153.5320490604 0.000081 0.589E-03
4 -153.6745325076 0.000000 0.839E-09 -153.6423008409 0.000000 0.743E-08 -153.5322277226 0.000179 0.146E-01
5 -153.6745325092 0.000000 0.416E-09 -153.6423008470 0.000000 0.157E-08 -153.5323438892 0.000145 0.270E-02
6 -153.6745325098 0.000000 0.177E-09 -153.6423008496 0.000000 0.775E-09 -153.5324163451 0.000049 0.491E-04
7 -153.6745325100 0.000000 0.720E-10 -153.6423008509 0.000000 0.292E-09 -153.5324598904 0.000029 0.405E-04
8 -153.6745325101 0.000000 0.269E-10 -153.6423008514 0.000000 0.181E-09 -153.5325003589 0.000039 0.745E-04
9 -153.6745325102 0.000000 0.108E-10 -153.6423008518 0.000000 0.107E-09 -153.5325322119 0.000018 0.680E-04
10 -153.6745325102 0.000000 0.451E-11 -153.6423008519 0.000000 0.588E-10 -153.5325639658 0.000008 0.274E-04
11 -153.6745325102 0.000000 0.161E-11 -153.6423008520 0.000000 0.416E-10 -153.5325906988 0.000012 0.182E-04
12 -153.6745325102 0.000000 0.475E-12 -153.6423008521 0.000000 0.382E-10 -153.5326160208 0.000009 0.143E-04
13 -153.6745325102 0.000000 0.127E-12 -153.6423008521 0.000000 0.174E-10 -153.5326349960 0.000007 0.119E-04
14 -153.6745325102 0.000000 0.224E-12 -153.6423008521 0.000000 0.132E-10 -153.5326469152 0.000003 0.861E-05
1 -153.6745325102 0.000000 0.224E-12 -153.6423008521 0.000000 0.132E-10 -153.5326469152 0.000003 0.861E-05
2 -153.6745325102 0.000000 0.134E-12 -153.6423008521 0.000000 0.127E-11 -153.5326510375 0.000002 0.110E-04
3 -153.6745325102 0.000000 0.507E-13 -153.6423008521 0.000000 0.774E-12 -153.5326542295 0.000002 0.464E-05
4 -153.6745325102 0.000000 0.273E-12 -153.6423008521 0.000000 0.425E-12 -153.5326563150 0.000002 0.465E-05
5 -153.6745325102 0.000000 0.120E-12 -153.6423008521 0.000000 0.997E-13 -153.5326576552 0.000001 0.221E-05
6 -153.6745325102 0.000000 0.815E-14 -153.6423008521 0.000000 0.770E-13 -153.5326584561 0.000001 0.447E-06
7 -153.6745325102 0.000000 0.468E-14 -153.6423008521 0.000000 0.543E-13 -153.5326589565 0.000001 0.337E-06
8 -153.6745325102 0.000000 0.251E-14 -153.6423008521 0.000000 0.200E-13 -153.5326593489 0.000001 0.323E-06
9 -153.6745325102 0.000000 0.154E-14 -153.6423008521 0.000000 0.144E-13 -153.5326596592 0.000001 0.556E-06
10 -153.6745325102 0.000000 0.891E-15 -153.6423008521 0.000000 0.762E-14 -153.5326599569 0.000000 0.552E-06
11 -153.6745325102 0.000000 0.101E-14 -153.6423008521 0.000000 0.498E-14 -153.5326602833 0.000000 0.348E-06
12 -153.6745325102 0.000000 0.306E-15 -153.6423008521 0.000000 0.262E-14 -153.5326605289 0.000000 0.291E-06
13 -153.6745325102 0.000000 0.857E-16 -153.6423008521 0.000000 0.136E-14 -153.5326606706 0.000000 0.194E-06
14 -153.6745325102 0.000000 0.448E-16 -153.6423008521 0.000000 0.813E-15 -153.5326607828 0.000000 0.155E-06
1 -153.6745325102 0.000000 0.447E-16 -153.6423008521 0.000000 0.813E-15 -153.5326607828 0.000000 0.155E-06
2 -153.6745325102 0.000000 0.158E-16 -153.6423008521 0.000000 0.356E-15 -153.5326608324 0.000000 0.304E-05
3 -153.6745325102 0.000000 0.105E-16 -153.6423008521 0.000000 0.258E-15 -153.5326608644 0.000000 0.113E-06
4 -153.6745325102 0.000000 0.667E-17 -153.6423008521 0.000000 0.225E-15 -153.5326608973 0.000000 0.910E-07
5 -153.6745325102 0.000000 0.355E-17 -153.6423008521 0.000000 0.116E-15 -153.5326609190 0.000000 0.508E-07
6 -153.6745325102 0.000000 0.206E-17 -153.6423008521 0.000000 0.975E-16 -153.5326609289 0.000000 0.393E-07
7 -153.6745325102 0.000000 0.183E-17 -153.6423008521 0.000000 0.567E-16 -153.5326609357 0.000000 0.325E-07
8 -153.6745325102 0.000000 0.482E-18 -153.6423008521 0.000000 0.415E-16 -153.5326609403 0.000000 0.249E-07
9 -153.6745325102 0.000000 0.281E-18 -153.6423008521 0.000000 0.194E-16 -153.5326609441 0.000000 0.149E-07
10 -153.6745325102 0.000000 0.202E-18 -153.6423008521 0.000000 0.109E-16 -153.5326609479 0.000000 0.670E-08
11 -153.6745325102 0.000000 0.235E-18 -153.6423008521 0.000000 0.602E-17 -153.5326609511 0.000000 0.505E-08
12 -153.6745325102 0.000000 0.380E-19 -153.6423008521 0.000000 0.289E-17 -153.5326609539 0.000000 0.558E-08
13 -153.6745325102 0.000000 0.118E-18 -153.6423008521 0.000000 0.216E-17 -153.5326609560 0.000000 0.377E-08
14 -153.6745325102 0.000000 0.796E-19 -153.6423008521 0.000000 0.237E-17 -153.5326609576 0.000000 0.140E-08
1 -153.6745325102 0.000000 0.546E-19 -153.6423008521 0.000000 0.229E-17 -153.5326609576 0.000000 0.140E-08
2 -153.6745325102 0.000000 0.261E-19 -153.6423008521 0.000000 0.106E-17 -153.5326609584 0.000000 0.182E-07
3 -153.6745325102 0.000000 0.708E-20 -153.6423008521 0.000000 0.546E-18 -153.5326609593 0.000000 0.667E-06
4 -153.6745325102 0.000000 0.221E-19 -153.6423008521 0.000000 0.474E-18 -153.5326609593 0.000000 0.566E-08
5 -153.6745325102 0.000000 0.865E-20 -153.6423008521 0.000000 0.356E-18 -153.5326609597 0.000000 0.136E-08
6 -153.6745325102 0.000000 0.621E-20 -153.6423008521 0.000000 0.125E-18 -153.5326609601 0.000000 0.544E-09
7 -153.6745325102 0.000000 0.678E-21 -153.6423008521 0.000000 0.751E-19 -153.5326609604 0.000000 0.119E-08
8 -153.6745325102 0.000000 0.216E-20 -153.6423008521 0.000000 0.420E-19 -153.5326609607 0.000000 0.869E-09
9 -153.6745325102 0.000000 0.969E-21 -153.6423008521 0.000000 0.249E-19 -153.5326609609 0.000000 0.384E-09
10 -153.6745325102 0.000000 0.174E-20 -153.6423008521 0.000000 0.194E-19 -153.5326609611 0.000000 0.705E-09
11 -153.6745325102 0.000000 0.397E-21 -153.6423008521 0.000000 0.114E-19 -153.5326609613 0.000000 0.755E-09
12 -153.6745325102 0.000000 0.540E-21 -153.6423008521 0.000000 0.356E-20 -153.5326609614 0.000000 0.520E-09
13 -153.6745325102 0.000000 0.337E-20 -153.6423008521 0.000000 0.258E-20 -153.5326609615 0.000000 0.316E-09
14 -153.6745325102 0.000000 0.117E-19 -153.6423008521 0.000000 0.147E-19 -153.5326609616 0.000000 0.247E-09
1 -153.6745325102 0.000000 0.125E-21 -153.6423008521 0.000000 0.344E-20 -153.5326609616 0.000000 0.247E-09
2 -153.6745325102 0.000000 0.191E-21 -153.6423008521 0.000000 0.137E-20 -153.5326609616 0.000000 0.956E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 24.050159 GB ] [ VIRT MEM : 32.343060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 675.470473 s ] [ CPU TIME: 43529.607687 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.047909 GB ] [ VIRT MEM : 32.340706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 675.471244 s ] [ CPU TIME: 43529.664072 s ] <<<<< ..
* Energy of state 1 -153.6745325101697
* S^2 of state 1 0.6363643651719612E-22
* Energy of state 2 -153.6423008521252
* S^2 of state 2 0.1341561182357661E-19
* Energy of state 3 -153.5326609615944
* S^2 of state 3 0.7355566848187490E-09
N_det = 5241
******************************
Energies of the states:
1 -153.674532510170
2 -153.642300852125
3 -153.532660961594
******************************
Excitation energies
2 3.223165804450900E-002
3 0.141871548575295
* Saved determinants 5241
Wall time: 0:11:20