Ec/cyclopentadiene/cc-pvtz/cyclopentadiene.natorb.out

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2020-11-03 10:20:46 +01:00
Date: 31/10/2020 14:06:33
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene
Task server running : tcp://172.28.0.243:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009022 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029031 s ] [ CPU TIME: 0.021459 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030835 s ] [ CPU TIME: 0.022082 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048050 s ] [ CPU TIME: 0.022998 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048618 s ] [ CPU TIME: 0.023406 s ] <<<<< ..
* mo_num 234
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116423 s ] [ CPU TIME: 1.467286 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140642 s ] [ CPU TIME: 2.960737 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485760
* Dimension of the psi arrays 10485760
* N_int 4
Read psi_det
* Number of unique beta determinants 1145771
* Number of unique alpha determinants 1030335
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.835121 GB ] [ VIRT MEM : 8.766762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.740459 s ] [ CPU TIME: 11795.810909 s ] <<<<< ..
* Number of active MOs 229
* 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
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
Core, Inactive and Active MOs:
1 2 3 4 5 6
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128 129 130 131 132
133 134 135 136 137 138
139 140 141 142 143 144
145 146 147 148 149 150
151 152 153 154 155 156
157 158 159 160 161 162
163 164 165 166 167 168
169 170 171 172 173 174
175 176 177 178 179 180
181 182 183 184 185 186
187 188 189 190 191 192
193 194 195 196 197 198
199 200 201 202 203 204
205 206 207 208 209 210
211 212 213 214 215 216
217 218 219 220 221 222
223 224 225 226 227 228
229 230 231 232 233 234
.. >>>>> [ RES MEM : 3.835522 GB ] [ VIRT MEM : 8.766762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.746357 s ] [ CPU TIME: 11796.232005 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 1.9860811655 11.9860811655
7 1.9833488309 13.9694299964
8 1.9832322671 15.9526622634
9 1.9792266661 17.9318889296
10 1.9787904673 19.9106793968
11 1.9774470997 21.8881264965
12 1.9751599999 23.8632864964
13 1.9740507354 25.8373372318
14 1.9717762724 27.8091135042
15 1.9706615639 29.7797750682
16 1.9697125348 31.7494876030
17 1.9569603051 33.7064479081
18 1.9366820929 35.6431300010
19 0.0504693262 35.6935993272
20 0.0294829838 35.7230823110
21 0.0166759443 35.7397582553
22 0.0157901085 35.7555483638
23 0.0135461739 35.7690945378
24 0.0135172648 35.7826118026
25 0.0124739873 35.7950857899
26 0.0120146143 35.8071004043
27 0.0115189348 35.8186193391
28 0.0109990426 35.8296183817
29 0.0103128037 35.8399311854
30 0.0097690608 35.8497002462
31 0.0093525549 35.8590528011
32 0.0070344642 35.8660872653
33 0.0063989799 35.8724862452
34 0.0062824301 35.8787686753
35 0.0060944558 35.8848631311
36 0.0060108119 35.8908739431
37 0.0058153286 35.8966892716
38 0.0058069579 35.9024962295
39 0.0055789364 35.9080751659
40 0.0055655079 35.9136406738
41 0.0048815526 35.9185222265
42 0.0043992832 35.9229215096
43 0.0036584026 35.9265799123
44 0.0036225057 35.9302024180
45 0.0033950509 35.9335974688
46 0.0029759483 35.9365734171
47 0.0028277666 35.9394011837
48 0.0025841096 35.9419852933
49 0.0025533456 35.9445386389
50 0.0024560677 35.9469947066
51 0.0022252677 35.9492199743
52 0.0021416083 35.9513615826
53 0.0020589615 35.9534205441
54 0.0020291318 35.9554496760
55 0.0019100640 35.9573597399
56 0.0016601472 35.9590198872
57 0.0015950755 35.9606149627
58 0.0013952311 35.9620101939
59 0.0013533604 35.9633635543
60 0.0012839079 35.9646474622
61 0.0011658379 35.9658133001
62 0.0011185780 35.9669318781
63 0.0010885269 35.9680204050
64 0.0010862205 35.9691066255
65 0.0010825192 35.9701891447
66 0.0010784835 35.9712676282
67 0.0010133142 35.9722809424
68 0.0009523339 35.9732332763
69 0.0009431081 35.9741763844
70 0.0009217005 35.9750980848
71 0.0009064308 35.9760045156
72 0.0008661210 35.9768706367
73 0.0008228692 35.9776935059
74 0.0007801968 35.9784737027
75 0.0007700237 35.9792437264
76 0.0006567179 35.9799004442
77 0.0006432413 35.9805436855
78 0.0006008602 35.9811445458
79 0.0005718893 35.9817164350
80 0.0005584797 35.9822749147
81 0.0005321637 35.9828070785
82 0.0005298557 35.9833369341
83 0.0004970404 35.9838339745
84 0.0004877953 35.9843217698
85 0.0004553456 35.9847771153
86 0.0004393618 35.9852164771
87 0.0004292574 35.9856457345
88 0.0004188895 35.9860646239
89 0.0004047612 35.9864693852
90 0.0003592385 35.9868286237
91 0.0003543149 35.9871829386
92 0.0003529644 35.9875359030
93 0.0003518984 35.9878878014
94 0.0003388207 35.9882266222
95 0.0003291208 35.9885557429
96 0.0003223955 35.9888781385
97 0.0003189848 35.9891971233
98 0.0003166606 35.9895137838
99 0.0002856998 35.9897994836
100 0.0002835561 35.9900830397
101 0.0002777061 35.9903607457
102 0.0002743104 35.9906350561
103 0.0002658363 35.9909008924
104 0.0002603446 35.9911612371
105 0.0002565130 35.9914177501
106 0.0002435977 35.9916613478
107 0.0002369578 35.9918983056
108 0.0002327671 35.9921310727
109 0.0002275722 35.9923586449
110 0.0002119491 35.9925705941
111 0.0002021977 35.9927727918
112 0.0001958037 35.9929685954
113 0.0001936225 35.9931622179
114 0.0001907570 35.9933529749
115 0.0001838166 35.9935367915
116 0.0001825269 35.9937193184
117 0.0001816644 35.9939009828
118 0.0001755146 35.9940764974
119 0.0001729356 35.9942494329
120 0.0001573278 35.9944067607
121 0.0001517558 35.9945585165
122 0.0001511183 35.9947096348
123 0.0001466131 35.9948562480
124 0.0001463028 35.9950025508
125 0.0001428549 35.9951454056
126 0.0001401412 35.9952855468
127 0.0001365470 35.9954220938
128 0.0001327947 35.9955548885
129 0.0001312992 35.9956861877
130 0.0001272041 35.9958133917
131 0.0001189948 35.9959323866
132 0.0001163594 35.9960487459
133 0.0001115629 35.9961603089
134 0.0001104287 35.9962707375
135 0.0001045488 35.9963752863
136 0.0001009664 35.9964762528
137 0.0000990990 35.9965753518
138 0.0000985668 35.9966739186
139 0.0000940612 35.9967679798
140 0.0000894393 35.9968574191
141 0.0000873926 35.9969448117
142 0.0000853626 35.9970301744
143 0.0000845175 35.9971146918
144 0.0000832106 35.9971979024
145 0.0000793767 35.9972772791
146 0.0000785675 35.9973558467
147 0.0000784775 35.9974343242
148 0.0000741602 35.9975084844
149 0.0000703815 35.9975788659
150 0.0000687570 35.9976476229
151 0.0000684495 35.9977160724
152 0.0000657364 35.9977818088
153 0.0000639756 35.9978457844
154 0.0000626727 35.9979084571
155 0.0000607085 35.9979691656
156 0.0000577376 35.9980269032
157 0.0000574249 35.9980843281
158 0.0000551063 35.9981394344
159 0.0000529409 35.9981923753
160 0.0000521225 35.9982444978
161 0.0000511523 35.9982956501
162 0.0000502466 35.9983458967
163 0.0000497348 35.9983956316
164 0.0000489338 35.9984445654
165 0.0000483126 35.9984928780
166 0.0000472820 35.9985401600
167 0.0000466033 35.9985867633
168 0.0000424961 35.9986292594
169 0.0000422422 35.9986715016
170 0.0000418516 35.9987133531
171 0.0000405611 35.9987539143
172 0.0000387660 35.9987926802
173 0.0000386248 35.9988313050
174 0.0000383088 35.9988696139
175 0.0000370280 35.9989066419
176 0.0000366595 35.9989433015
177 0.0000353438 35.9989786453
178 0.0000345569 35.9990132021
179 0.0000338761 35.9990470783
180 0.0000337208 35.9990807991
181 0.0000332127 35.9991140117
182 0.0000330501 35.9991470619
183 0.0000325232 35.9991795851
184 0.0000317631 35.9992113482
185 0.0000311539 35.9992425021
186 0.0000303477 35.9992728498
187 0.0000292461 35.9993020960
188 0.0000271107 35.9993292067
189 0.0000264812 35.9993556879
190 0.0000261622 35.9993818501
191 0.0000258914 35.9994077414
192 0.0000248567 35.9994325981
193 0.0000237972 35.9994563953
194 0.0000237863 35.9994801816
195 0.0000235080 35.9995036896
196 0.0000231720 35.9995268616
197 0.0000220149 35.9995488765
198 0.0000215678 35.9995704443
199 0.0000211962 35.9995916405
200 0.0000203303 35.9996119708
201 0.0000199344 35.9996319052
202 0.0000194850 35.9996513902
203 0.0000190686 35.9996704588
204 0.0000189446 35.9996894034
205 0.0000175752 35.9997069786
206 0.0000167378 35.9997237164
207 0.0000164528 35.9997401692
208 0.0000163942 35.9997565634
209 0.0000155889 35.9997721522
210 0.0000149282 35.9997870805
211 0.0000147735 35.9998018540
212 0.0000140660 35.9998159200
213 0.0000136061 35.9998295261
214 0.0000126888 35.9998422150
215 0.0000124721 35.9998546871
216 0.0000123216 35.9998670086
217 0.0000114440 35.9998784526
218 0.0000113677 35.9998898203
219 0.0000112186 35.9999010389
220 0.0000102751 35.9999113140
221 0.0000094900 35.9999208040
222 0.0000094194 35.9999302234
223 0.0000092451 35.9999394686
224 0.0000085130 35.9999479815
225 0.0000079034 35.9999558850
226 0.0000079032 35.9999637881
227 0.0000069283 35.9999707165
228 0.0000066340 35.9999773504
229 0.0000054294 35.9999827798
230 0.0000041810 35.9999869608
231 0.0000037895 35.9999907503
232 0.0000033272 35.9999940775
233 0.0000029867 35.9999970641
234 0.0000029359 36.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 3.844185 GB ] [ VIRT MEM : 8.876984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.788967 s ] [ CPU TIME: 11799.249142 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 3.844185 GB ] [ VIRT MEM : 8.876984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.790020 s ] [ CPU TIME: 11799.323469 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:05:19