Date: 27/10/2020 16:29:59 =============== Quantum Package =============== Git Commit: Fixed NaN bug in DIIS Git Date : Wed Sep 2 18:48:45 2020 +0200 Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : furan Task server running : tcp://172.28.1.65:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.050090 s ] [ CPU TIME: 0.031848 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.065347 s ] [ CPU TIME: 0.032562 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.078774 s ] [ CPU TIME: 0.033794 s ] <<<<< .. * mo_num 206 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017624 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.081733 s ] [ CPU TIME: 0.034785 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.154746 s ] [ CPU TIME: 2.436147 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.186175 s ] [ CPU TIME: 4.407021 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 1152932 * Number of unique alpha determinants 1052165 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 3.827347 GB ] [ VIRT MEM : 8.821079 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.899781 s ] [ CPU TIME: 8670.624614 s ] <<<<< .. * Number of active MOs 201 * 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 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 .. >>>>> [ RES MEM : 3.827652 GB ] [ VIRT MEM : 8.821079 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.920861 s ] [ CPU TIME: 8672.120888 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 1.9881093714 11.9881093714 7 1.9850993704 13.9732087418 8 1.9835069109 15.9567156527 9 1.9797901650 17.9365058177 10 1.9796062349 19.9161120526 11 1.9786801155 21.8947921680 12 1.9747772950 23.8695694630 13 1.9745448275 25.8441142905 14 1.9735545614 27.8176688519 15 1.9713025120 29.7889713639 16 1.9706361662 31.7596075301 17 1.9594889560 33.7190964861 18 1.9444039067 35.6635003928 19 0.0479886536 35.7114890464 20 0.0276451029 35.7391341493 21 0.0196879617 35.7588221110 22 0.0185365919 35.7773587029 23 0.0140560795 35.7914147824 24 0.0131988032 35.8046135855 25 0.0118043868 35.8164179723 26 0.0114340053 35.8278519776 27 0.0104142692 35.8382662468 28 0.0095880509 35.8478542978 29 0.0084560263 35.8563103240 30 0.0082166703 35.8645269943 31 0.0075032098 35.8720302042 32 0.0064029766 35.8784331808 33 0.0057386479 35.8841718287 34 0.0056880888 35.8898599175 35 0.0056879492 35.8955478667 36 0.0054038414 35.9009517081 37 0.0053839264 35.9063356345 38 0.0052523947 35.9115880292 39 0.0049784075 35.9165664368 40 0.0048668583 35.9214332950 41 0.0045995085 35.9260328036 42 0.0043696700 35.9304024736 43 0.0037670838 35.9341695574 44 0.0035574673 35.9377270247 45 0.0031934855 35.9409205102 46 0.0028691321 35.9437896423 47 0.0026282936 35.9464179359 48 0.0024774462 35.9488953820 49 0.0024695569 35.9513649390 50 0.0023981362 35.9537630752 51 0.0021877971 35.9559508723 52 0.0021610631 35.9581119354 53 0.0018729651 35.9599849005 54 0.0018286444 35.9618135450 55 0.0017139438 35.9635274888 56 0.0014560588 35.9649835475 57 0.0013254656 35.9663090132 58 0.0012890392 35.9675980524 59 0.0012873269 35.9688853793 60 0.0011226789 35.9700080581 61 0.0011011542 35.9711092123 62 0.0010803438 35.9721895562 63 0.0010470413 35.9732365974 64 0.0009992721 35.9742358696 65 0.0009834747 35.9752193442 66 0.0009724616 35.9761918059 67 0.0009224900 35.9771142958 68 0.0008763677 35.9779906636 69 0.0007996581 35.9787903216 70 0.0007216672 35.9795119888 71 0.0006813152 35.9801933040 72 0.0006621076 35.9808554116 73 0.0006451966 35.9815006082 74 0.0005639960 35.9820646042 75 0.0005474465 35.9826120507 76 0.0005315088 35.9831435594 77 0.0005285737 35.9836721332 78 0.0005094481 35.9841815813 79 0.0005042781 35.9846858594 80 0.0004703166 35.9851561760 81 0.0004338478 35.9855900238 82 0.0004190848 35.9860091085 83 0.0004096964 35.9864188050 84 0.0004013001 35.9868201050 85 0.0003727981 35.9871929031 86 0.0003727961 35.9875656991 87 0.0003489820 35.9879146812 88 0.0003401766 35.9882548578 89 0.0003388421 35.9885936999 90 0.0003360155 35.9889297154 91 0.0003299120 35.9892596274 92 0.0003263634 35.9895859908 93 0.0003127846 35.9898987754 94 0.0003071382 35.9902059136 95 0.0003048517 35.9905107653 96 0.0002917660 35.9908025313 97 0.0002915579 35.9910940891 98 0.0002899037 35.9913839928 99 0.0002759210 35.9916599138 100 0.0002741472 35.9919340610 101 0.0002689332 35.9922029942 102 0.0002624715 35.9924654657 103 0.0002484800 35.9927139457 104 0.0002275804 35.9929415261 105 0.0002209952 35.9931625213 106 0.0002112727 35.9933737940 107 0.0002092353 35.9935830293 108 0.0002052705 35.9937882999 109 0.0001923053 35.9939806051 110 0.0001889207 35.9941695259 111 0.0001885978 35.9943581237 112 0.0001881830 35.9945463067 113 0.0001783550 35.9947246617 114 0.0001750368 35.9948996984 115 0.0001719309 35.9950716294 116 0.0001665082 35.9952381376 117 0.0001655235 35.9954036611 118 0.0001642167 35.9955678778 119 0.0001565662 35.9957244440 120 0.0001503911 35.9958748351 121 0.0001499119 35.9960247470 122 0.0001430900 35.9961678370 123 0.0001335052 35.9963013422 124 0.0001310143 35.9964323565 125 0.0001306707 35.9965630272 126 0.0001298396 35.9966928668 127 0.0001282995 35.9968211663 128 0.0001200133 35.9969411796 129 0.0001085329 35.9970497125 130 0.0001084295 35.9971581420 131 0.0001051972 35.9972633392 132 0.0000988734 35.9973622126 133 0.0000972014 35.9974594140 134 0.0000937738 35.9975531878 135 0.0000854249 35.9976386128 136 0.0000818294 35.9977204422 137 0.0000781751 35.9977986173 138 0.0000773244 35.9978759417 139 0.0000745053 35.9979504470 140 0.0000742639 35.9980247109 141 0.0000675879 35.9980922988 142 0.0000651503 35.9981574490 143 0.0000626635 35.9982201125 144 0.0000607231 35.9982808356 145 0.0000601848 35.9983410204 146 0.0000574133 35.9983984336 147 0.0000572633 35.9984556969 148 0.0000561256 35.9985118225 149 0.0000532261 35.9985650487 150 0.0000523152 35.9986173638 151 0.0000517666 35.9986691305 152 0.0000508821 35.9987200126 153 0.0000477483 35.9987677608 154 0.0000475467 35.9988153076 155 0.0000440180 35.9988593255 156 0.0000439169 35.9989032424 157 0.0000438124 35.9989470548 158 0.0000402577 35.9989873125 159 0.0000381267 35.9990254392 160 0.0000377450 35.9990631842 161 0.0000370760 35.9991002601 162 0.0000370295 35.9991372896 163 0.0000359092 35.9991731988 164 0.0000358067 35.9992090055 165 0.0000351280 35.9992441335 166 0.0000346583 35.9992787918 167 0.0000341951 35.9993129869 168 0.0000331527 35.9993461396 169 0.0000331300 35.9993792696 170 0.0000326214 35.9994118910 171 0.0000312586 35.9994431496 172 0.0000308896 35.9994740391 173 0.0000288430 35.9995028821 174 0.0000277974 35.9995306795 175 0.0000272993 35.9995579789 176 0.0000271911 35.9995851700 177 0.0000255205 35.9996106905 178 0.0000246076 35.9996352981 179 0.0000244977 35.9996597957 180 0.0000233289 35.9996831246 181 0.0000219873 35.9997051119 182 0.0000214427 35.9997265546 183 0.0000200285 35.9997465831 184 0.0000199680 35.9997665511 185 0.0000188956 35.9997854467 186 0.0000176171 35.9998030638 187 0.0000169105 35.9998199743 188 0.0000155612 35.9998355355 189 0.0000149994 35.9998505349 190 0.0000147668 35.9998653017 191 0.0000137114 35.9998790131 192 0.0000121805 35.9998911936 193 0.0000120527 35.9999032462 194 0.0000120278 35.9999152740 195 0.0000111637 35.9999264377 196 0.0000111035 35.9999375412 197 0.0000088774 35.9999464185 198 0.0000086580 35.9999550766 199 0.0000083560 35.9999634326 200 0.0000083430 35.9999717755 201 0.0000075515 35.9999793270 202 0.0000063448 35.9999856717 203 0.0000039911 35.9999896628 204 0.0000038722 35.9999935350 205 0.0000036403 35.9999971753 206 0.0000028247 36.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 3.833748 GB ] [ VIRT MEM : 8.927223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.974530 s ] [ CPU TIME: 8675.916461 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 3.833748 GB ] [ VIRT MEM : 8.927223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.975583 s ] [ CPU TIME: 8675.991119 s ] <<<<< .. * Saved determinants 1 Wall time: 0:04:30