Date: 15/03/2021 05:07:31 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D4h Task server running : tcp://172.28.0.226:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.032046 s ] [ CPU TIME: 0.031397 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040162 s ] [ CPU TIME: 0.031804 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.048311 s ] [ CPU TIME: 0.032747 s ] <<<<< .. * mo_num 276 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.060443 s ] [ CPU TIME: 0.033627 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.090820 s ] [ CPU TIME: 0.826604 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.118996 s ] [ CPU TIME: 2.706657 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 12915471 * Dimension of the psi arrays 12915471 * N_int 5 Read psi_det * Number of unique beta determinants 1194923 * Number of unique alpha determinants 1194923 Read psi_coef 12915471 3 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 6.825066 GB ] [ VIRT MEM : 11.810669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 489.081955 s ] [ CPU TIME: 16739.288969 s ] <<<<< .. * Number of active MOs 272 * Number of core MOs 4 * Number of inactive MOs 0 Core MOs: 1 2 3 4 Active MOs: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 .. >>>>> [ RES MEM : 6.825161 GB ] [ VIRT MEM : 11.810669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 489.114663 s ] [ CPU TIME: 16741.607561 s ] <<<<< .. MOs are now **Natural** Eigenvalues ----------- ======== ================ ================ MO Eigenvalue Cumulative ======== ================ ================ 1 2.0000000000 2.0000000000 2 2.0000000000 4.0000000000 3 2.0000000000 6.0000000000 4 2.0000000000 8.0000000000 5 1.9840808153 9.9840808153 6 1.9796575762 11.9637383915 7 1.9790830128 13.9428214043 8 1.9763103418 15.9191317461 9 1.9748727719 17.8940045181 10 1.9685915442 19.8625960623 11 1.9683410288 21.8309370911 12 1.9664066848 23.7973437759 13 1.9457077100 25.7430514859 14 1.3113368669 27.0543883528 15 0.3484383656 27.4028267184 16 0.3325201126 27.7353468310 17 0.0308442598 27.7661910909 18 0.0187976634 27.7849887542 19 0.0168338539 27.8018226081 20 0.0155774881 27.8174000962 21 0.0146114714 27.8320115675 22 0.0135197667 27.8455313342 23 0.0117604812 27.8572918155 24 0.0115096910 27.8688015065 25 0.0086855912 27.8774870977 26 0.0076519148 27.8851390125 27 0.0069801463 27.8921191587 28 0.0069436506 27.8990628094 29 0.0066156744 27.9056784838 30 0.0061858767 27.9118643604 31 0.0061169040 27.9179812644 32 0.0052466208 27.9232278852 33 0.0052338641 27.9284617494 34 0.0044474817 27.9329092311 35 0.0043013999 27.9372106309 36 0.0037252095 27.9409358404 37 0.0031091552 27.9440449956 38 0.0028679439 27.9469129396 39 0.0028030510 27.9497159906 40 0.0026795701 27.9523955607 41 0.0023936592 27.9547892200 42 0.0023073606 27.9570965806 43 0.0021430653 27.9592396459 44 0.0021218413 27.9613614873 45 0.0018371926 27.9631986799 46 0.0016342537 27.9648329336 47 0.0014907111 27.9663236447 48 0.0014434821 27.9677671267 49 0.0013977633 27.9691648900 50 0.0013570416 27.9705219316 51 0.0012707363 27.9717926679 52 0.0011994445 27.9729921124 53 0.0010063038 27.9739984162 54 0.0009744304 27.9749728465 55 0.0009645857 27.9759374322 56 0.0009423052 27.9768797374 57 0.0008357172 27.9777154546 58 0.0007640950 27.9784795497 59 0.0006851315 27.9791646812 60 0.0006538997 27.9798185808 61 0.0006306848 27.9804492656 62 0.0006140316 27.9810632972 63 0.0005751760 27.9816384732 64 0.0005733744 27.9822118476 65 0.0005624821 27.9827743297 66 0.0005521932 27.9833265229 67 0.0005411484 27.9838676713 68 0.0005189119 27.9843865832 69 0.0005001173 27.9848867005 70 0.0004374059 27.9853241064 71 0.0004318619 27.9857559683 72 0.0004202241 27.9861761924 73 0.0003863435 27.9865625359 74 0.0003828343 27.9869453702 75 0.0003560199 27.9873013901 76 0.0003499904 27.9876513805 77 0.0003405657 27.9879919462 78 0.0003402040 27.9883321502 79 0.0003287308 27.9886608810 80 0.0002976288 27.9889585098 81 0.0002905920 27.9892491018 82 0.0002846573 27.9895337591 83 0.0002783645 27.9898121236 84 0.0002485232 27.9900606467 85 0.0002280775 27.9902887242 86 0.0002202207 27.9905089449 87 0.0002184973 27.9907274422 88 0.0002162654 27.9909437076 89 0.0002123198 27.9911560274 90 0.0002119942 27.9913680216 91 0.0002113323 27.9915793539 92 0.0002094509 27.9917888048 93 0.0002040297 27.9919928345 94 0.0002005882 27.9921934228 95 0.0001919923 27.9923854150 96 0.0001829410 27.9925683560 97 0.0001823557 27.9927507117 98 0.0001817014 27.9929324131 99 0.0001688802 27.9931012933 100 0.0001627421 27.9932640354 101 0.0001593170 27.9934233524 102 0.0001551114 27.9935784637 103 0.0001546777 27.9937331415 104 0.0001448526 27.9938779940 105 0.0001447240 27.9940227180 106 0.0001307449 27.9941534630 107 0.0001239423 27.9942774052 108 0.0001227916 27.9944001968 109 0.0001180212 27.9945182180 110 0.0001099800 27.9946281980 111 0.0001058137 27.9947340117 112 0.0001023922 27.9948364039 113 0.0001006864 27.9949370903 114 0.0000965382 27.9950336285 115 0.0000963415 27.9951299700 116 0.0000962904 27.9952262604 117 0.0000909624 27.9953172228 118 0.0000893787 27.9954066015 119 0.0000883434 27.9954949449 120 0.0000833028 27.9955782477 121 0.0000822752 27.9956605229 122 0.0000787755 27.9957392983 123 0.0000785935 27.9958178919 124 0.0000764085 27.9958943003 125 0.0000742250 27.9959685253 126 0.0000728782 27.9960414035 127 0.0000704249 27.9961118284 128 0.0000696435 27.9961814719 129 0.0000656747 27.9962471466 130 0.0000653309 27.9963124775 131 0.0000639469 27.9963764244 132 0.0000616696 27.9964380940 133 0.0000616364 27.9964997304 134 0.0000596320 27.9965593625 135 0.0000595109 27.9966188734 136 0.0000583599 27.9966772333 137 0.0000570626 27.9967342958 138 0.0000556470 27.9967899428 139 0.0000552575 27.9968452002 140 0.0000541755 27.9968993757 141 0.0000534179 27.9969527936 142 0.0000530546 27.9970058482 143 0.0000526320 27.9970584802 144 0.0000524473 27.9971109275 145 0.0000517051 27.9971626325 146 0.0000510976 27.9972137302 147 0.0000510499 27.9972647801 148 0.0000471231 27.9973119032 149 0.0000457489 27.9973576522 150 0.0000450074 27.9974026595 151 0.0000424734 27.9974451330 152 0.0000423934 27.9974875263 153 0.0000422730 27.9975297993 154 0.0000418028 27.9975716021 155 0.0000410256 27.9976126277 156 0.0000408092 27.9976534369 157 0.0000407968 27.9976942337 158 0.0000400935 27.9977343272 159 0.0000382193 27.9977725465 160 0.0000378181 27.9978103646 161 0.0000375911 27.9978479558 162 0.0000372388 27.9978851946 163 0.0000371500 27.9979223446 164 0.0000363542 27.9979586988 165 0.0000359642 27.9979946630 166 0.0000358071 27.9980304701 167 0.0000354296 27.9980658997 168 0.0000348639 27.9981007636 169 0.0000338114 27.9981345751 170 0.0000333723 27.9981679474 171 0.0000323641 27.9982003115 172 0.0000322446 27.9982325561 173 0.0000313326 27.9982638887 174 0.0000303008 27.9982941895 175 0.0000300455 27.9983242350 176 0.0000299742 27.9983542092 177 0.0000292109 27.9983834201 178 0.0000291677 27.9984125878 179 0.0000289255 27.9984415133 180 0.0000278176 27.9984693309 181 0.0000277267 27.9984970577 182 0.0000277099 27.9985247676 183 0.0000271873 27.9985519549 184 0.0000267856 27.9985787405 185 0.0000267742 27.9986055146 186 0.0000267078 27.9986322225 187 0.0000261370 27.9986583595 188 0.0000255933 27.9986839527 189 0.0000255908 27.9987095435 190 0.0000254963 27.9987350399 191 0.0000253620 27.9987604019 192 0.0000251409 27.9987855427 193 0.0000247676 27.9988103103 194 0.0000247443 27.9988350546 195 0.0000243090 27.9988593636 196 0.0000240713 27.9988834349 197 0.0000239913 27.9989074262 198 0.0000237072 27.9989311333 199 0.0000233372 27.9989544705 200 0.0000229077 27.9989773783 201 0.0000228100 27.9990001882 202 0.0000225792 27.9990227675 203 0.0000214962 27.9990442636 204 0.0000213828 27.9990656464 205 0.0000211635 27.9990868099 206 0.0000211251 27.9991079350 207 0.0000210729 27.9991290078 208 0.0000204295 27.9991494373 209 0.0000201620 27.9991695993 210 0.0000199419 27.9991895412 211 0.0000198071 27.9992093483 212 0.0000196548 27.9992290031 213 0.0000179943 27.9992469974 214 0.0000178869 27.9992648843 215 0.0000177966 27.9992826809 216 0.0000175914 27.9993002723 217 0.0000172748 27.9993175471 218 0.0000171492 27.9993346964 219 0.0000170050 27.9993517014 220 0.0000165459 27.9993682473 221 0.0000164837 27.9993847310 222 0.0000164685 27.9994011994 223 0.0000162207 27.9994174201 224 0.0000161897 27.9994336098 225 0.0000161381 27.9994497479 226 0.0000159820 27.9994657299 227 0.0000155785 27.9994813084 228 0.0000153677 27.9994966761 229 0.0000153479 27.9995120240 230 0.0000149584 27.9995269825 231 0.0000149363 27.9995419188 232 0.0000147469 27.9995566657 233 0.0000145740 27.9995712397 234 0.0000145643 27.9995858040 235 0.0000144900 27.9996002940 236 0.0000139916 27.9996142857 237 0.0000138057 27.9996280914 238 0.0000135715 27.9996416628 239 0.0000134805 27.9996551433 240 0.0000132090 27.9996683523 241 0.0000131961 27.9996815484 242 0.0000131840 27.9996947324 243 0.0000131819 27.9997079143 244 0.0000128792 27.9997207935 245 0.0000125554 27.9997333489 246 0.0000124573 27.9997458062 247 0.0000124044 27.9997582107 248 0.0000123288 27.9997705395 249 0.0000116695 27.9997822090 250 0.0000114873 27.9997936962 251 0.0000114391 27.9998051353 252 0.0000111806 27.9998163159 253 0.0000111512 27.9998274671 254 0.0000106892 27.9998381564 255 0.0000105362 27.9998486926 256 0.0000103657 27.9998590583 257 0.0000098895 27.9998689478 258 0.0000095677 27.9998785155 259 0.0000095196 27.9998880351 260 0.0000093720 27.9998974072 261 0.0000092490 27.9999066562 262 0.0000090832 27.9999157394 263 0.0000086279 27.9999243673 264 0.0000084145 27.9999327818 265 0.0000083089 27.9999410907 266 0.0000081263 27.9999492170 267 0.0000072684 27.9999564854 268 0.0000071218 27.9999636071 269 0.0000070220 27.9999706291 270 0.0000069973 27.9999776264 271 0.0000061605 27.9999837869 272 0.0000051412 27.9999889282 273 0.0000033387 27.9999922668 274 0.0000028667 27.9999951335 275 0.0000024773 27.9999976108 276 0.0000023892 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 6.835079 GB ] [ VIRT MEM : 11.926876 GB ] <<<<< .. .. >>>>> [ WALL TIME: 489.295001 s ] [ CPU TIME: 16754.090992 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 6.835079 GB ] [ VIRT MEM : 11.926876 GB ] <<<<< .. .. >>>>> [ WALL TIME: 489.295823 s ] [ CPU TIME: 16754.120545 s ] <<<<< .. * Saved determinants 1 Wall time: 0:08:15