Date: 16/02/2021 08:33:53 =============== 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_D2h Task server running : tcp://172.28.0.188:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051745 s ] [ CPU TIME: 0.032032 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064682 s ] [ CPU TIME: 0.032469 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.075694 s ] [ CPU TIME: 0.033432 s ] <<<<< .. * mo_num 276 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.087729 s ] [ CPU TIME: 0.034452 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019455 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.257287 s ] [ CPU TIME: 8.480551 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019455 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.277851 s ] [ CPU TIME: 9.915544 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 14614218 * Dimension of the psi arrays 14614218 * N_int 5 Read psi_det * Number of unique beta determinants 1342550 * Number of unique alpha determinants 1342550 Read psi_coef 14614218 2 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 7.382050 GB ] [ VIRT MEM : 12.363697 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.683953 s ] [ CPU TIME: 22422.461356 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 : 7.382225 GB ] [ VIRT MEM : 12.363697 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.706480 s ] [ CPU TIME: 22424.058842 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 1.9839985479 9.9839985479 6 1.9802779898 11.9642765377 7 1.9786974728 13.9429740105 8 1.9762237169 15.9191977275 9 1.9746843427 17.8938820702 10 1.9705105347 19.8643926049 11 1.9636997342 21.8280923392 12 1.9632131141 23.7913054533 13 1.9544484026 25.7457538559 14 1.4648112576 27.2105651135 15 0.5119945476 27.7225596611 16 0.0289352970 27.7514949582 17 0.0236390333 27.7751339914 18 0.0187086976 27.7938426890 19 0.0155472037 27.8093898927 20 0.0138765590 27.8232664517 21 0.0138075736 27.8370740253 22 0.0118474245 27.8489214498 23 0.0112950805 27.8602165303 24 0.0094078067 27.8696243370 25 0.0086606381 27.8782849751 26 0.0076581309 27.8859431060 27 0.0075712574 27.8935143634 28 0.0068114337 27.9003257972 29 0.0067271588 27.9070529559 30 0.0065825484 27.9136355043 31 0.0064337563 27.9200692606 32 0.0055271896 27.9255964502 33 0.0046387357 27.9302351859 34 0.0042025184 27.9344377043 35 0.0040656549 27.9385033591 36 0.0036460484 27.9421494075 37 0.0032197734 27.9453691809 38 0.0028889174 27.9482580983 39 0.0027151711 27.9509732694 40 0.0026098841 27.9535831535 41 0.0025165699 27.9560997234 42 0.0022028786 27.9583026020 43 0.0021315503 27.9604341524 44 0.0019329302 27.9623670826 45 0.0018555581 27.9642226407 46 0.0016305880 27.9658532287 47 0.0016231330 27.9674763617 48 0.0015145476 27.9689909094 49 0.0013590061 27.9703499154 50 0.0012716866 27.9716216020 51 0.0012234009 27.9728450029 52 0.0010855721 27.9739305750 53 0.0010528940 27.9749834690 54 0.0009736926 27.9759571616 55 0.0009305640 27.9768877256 56 0.0009094502 27.9777971758 57 0.0008190670 27.9786162428 58 0.0007421191 27.9793583618 59 0.0006689226 27.9800272844 60 0.0006557691 27.9806830535 61 0.0006524845 27.9813355379 62 0.0006227783 27.9819583162 63 0.0005810970 27.9825394132 64 0.0005714538 27.9831108670 65 0.0005678972 27.9836787642 66 0.0005649256 27.9842436898 67 0.0005347047 27.9847783945 68 0.0005033445 27.9852817390 69 0.0004522709 27.9857340099 70 0.0004337055 27.9861677154 71 0.0004266751 27.9865943904 72 0.0003713677 27.9869657582 73 0.0003677795 27.9873335376 74 0.0003658965 27.9876994341 75 0.0003567623 27.9880561964 76 0.0003472349 27.9884034313 77 0.0003462329 27.9887496642 78 0.0003356669 27.9890853311 79 0.0003168000 27.9894021311 80 0.0003032781 27.9897054092 81 0.0002983907 27.9900037999 82 0.0002961870 27.9902999869 83 0.0002878962 27.9905878831 84 0.0002522898 27.9908401729 85 0.0002517288 27.9910919017 86 0.0002387670 27.9913306687 87 0.0002334612 27.9915641299 88 0.0002291339 27.9917932638 89 0.0002277249 27.9920209887 90 0.0002237056 27.9922446943 91 0.0002138304 27.9924585246 92 0.0002042804 27.9926628050 93 0.0002042527 27.9928670577 94 0.0002013889 27.9930684466 95 0.0001975249 27.9932659716 96 0.0001960332 27.9934620048 97 0.0001909717 27.9936529765 98 0.0001825859 27.9938355624 99 0.0001746291 27.9940101915 100 0.0001706111 27.9941808026 101 0.0001703972 27.9943511999 102 0.0001579641 27.9945091640 103 0.0001502896 27.9946594537 104 0.0001477994 27.9948072530 105 0.0001464981 27.9949537511 106 0.0001256480 27.9950793991 107 0.0001080645 27.9951874636 108 0.0001060353 27.9952934989 109 0.0001049691 27.9953984681 110 0.0001039961 27.9955024642 111 0.0001007484 27.9956032126 112 0.0000971527 27.9957003653 113 0.0000923020 27.9957926673 114 0.0000885361 27.9958812034 115 0.0000854202 27.9959666236 116 0.0000837919 27.9960504155 117 0.0000815989 27.9961320144 118 0.0000794579 27.9962114723 119 0.0000784537 27.9962899260 120 0.0000783069 27.9963682330 121 0.0000741036 27.9964423366 122 0.0000737641 27.9965161007 123 0.0000699101 27.9965860108 124 0.0000684537 27.9966544645 125 0.0000671888 27.9967216533 126 0.0000666882 27.9967883415 127 0.0000656583 27.9968539998 128 0.0000637022 27.9969177021 129 0.0000609321 27.9969786342 130 0.0000589194 27.9970375536 131 0.0000585294 27.9970960830 132 0.0000575402 27.9971536232 133 0.0000544426 27.9972080658 134 0.0000533484 27.9972614142 135 0.0000533068 27.9973147209 136 0.0000528998 27.9973676207 137 0.0000522819 27.9974199027 138 0.0000520855 27.9974719881 139 0.0000515460 27.9975235342 140 0.0000512255 27.9975747597 141 0.0000502660 27.9976250257 142 0.0000496589 27.9976746846 143 0.0000476500 27.9977223346 144 0.0000472796 27.9977696142 145 0.0000446170 27.9978142312 146 0.0000443112 27.9978585424 147 0.0000435831 27.9979021255 148 0.0000426050 27.9979447305 149 0.0000414787 27.9979862092 150 0.0000408886 27.9980270978 151 0.0000405627 27.9980676606 152 0.0000405442 27.9981082048 153 0.0000404346 27.9981486394 154 0.0000387193 27.9981873588 155 0.0000374409 27.9982247997 156 0.0000374256 27.9982622253 157 0.0000371664 27.9982993916 158 0.0000362408 27.9983356325 159 0.0000358803 27.9983715128 160 0.0000339249 27.9984054377 161 0.0000339240 27.9984393616 162 0.0000337180 27.9984730796 163 0.0000307078 27.9985037875 164 0.0000306137 27.9985344011 165 0.0000300401 27.9985644413 166 0.0000295480 27.9985939892 167 0.0000285430 27.9986225322 168 0.0000280543 27.9986505866 169 0.0000272096 27.9986777962 170 0.0000271532 27.9987049493 171 0.0000269797 27.9987319291 172 0.0000262424 27.9987581715 173 0.0000254410 27.9987836125 174 0.0000254193 27.9988090318 175 0.0000250308 27.9988340626 176 0.0000247773 27.9988588399 177 0.0000241080 27.9988829479 178 0.0000236926 27.9989066405 179 0.0000233371 27.9989299776 180 0.0000226190 27.9989525966 181 0.0000222944 27.9989748910 182 0.0000220761 27.9989969671 183 0.0000220178 27.9990189849 184 0.0000214834 27.9990404683 185 0.0000214078 27.9990618761 186 0.0000203013 27.9990821774 187 0.0000195232 27.9991017006 188 0.0000193260 27.9991210266 189 0.0000191261 27.9991401527 190 0.0000182204 27.9991583730 191 0.0000181344 27.9991765075 192 0.0000180205 27.9991945279 193 0.0000179843 27.9992125122 194 0.0000176082 27.9992301204 195 0.0000175034 27.9992476238 196 0.0000174209 27.9992650446 197 0.0000171023 27.9992821469 198 0.0000169789 27.9992991259 199 0.0000166815 27.9993158073 200 0.0000151145 27.9993309218 201 0.0000151005 27.9993460223 202 0.0000147401 27.9993607625 203 0.0000147329 27.9993754954 204 0.0000146879 27.9993901833 205 0.0000143064 27.9994044897 206 0.0000141068 27.9994185965 207 0.0000140088 27.9994326054 208 0.0000133256 27.9994459310 209 0.0000130391 27.9994589701 210 0.0000128765 27.9994718466 211 0.0000125740 27.9994844206 212 0.0000125208 27.9994969414 213 0.0000124839 27.9995094253 214 0.0000124214 27.9995218467 215 0.0000123156 27.9995341623 216 0.0000122199 27.9995463821 217 0.0000120957 27.9995584778 218 0.0000119966 27.9995704745 219 0.0000119493 27.9995824238 220 0.0000117122 27.9995941360 221 0.0000114529 27.9996055889 222 0.0000114526 27.9996170415 223 0.0000114107 27.9996284522 224 0.0000114008 27.9996398529 225 0.0000109999 27.9996508529 226 0.0000108975 27.9996617504 227 0.0000106208 27.9996723712 228 0.0000105995 27.9996829707 229 0.0000102010 27.9996931717 230 0.0000099631 27.9997031348 231 0.0000098193 27.9997129542 232 0.0000097125 27.9997226666 233 0.0000094025 27.9997320691 234 0.0000093734 27.9997414425 235 0.0000092630 27.9997507055 236 0.0000090935 27.9997597990 237 0.0000089853 27.9997687843 238 0.0000087370 27.9997775213 239 0.0000086557 27.9997861770 240 0.0000086553 27.9997948323 241 0.0000085763 27.9998034085 242 0.0000083359 27.9998117444 243 0.0000082808 27.9998200252 244 0.0000080784 27.9998281036 245 0.0000078944 27.9998359980 246 0.0000075514 27.9998435494 247 0.0000074733 27.9998510227 248 0.0000074609 27.9998584835 249 0.0000072792 27.9998657627 250 0.0000071649 27.9998729276 251 0.0000070656 27.9998799932 252 0.0000069844 27.9998869776 253 0.0000066034 27.9998935810 254 0.0000065363 27.9999001173 255 0.0000062644 27.9999063817 256 0.0000062091 27.9999125908 257 0.0000061765 27.9999187673 258 0.0000060727 27.9999248401 259 0.0000057931 27.9999306332 260 0.0000056795 27.9999363127 261 0.0000056224 27.9999419350 262 0.0000052299 27.9999471650 263 0.0000051546 27.9999523196 264 0.0000051017 27.9999574213 265 0.0000048381 27.9999622594 266 0.0000046739 27.9999669332 267 0.0000046227 27.9999715559 268 0.0000044032 27.9999759591 269 0.0000043315 27.9999802906 270 0.0000037510 27.9999840415 271 0.0000035100 27.9999875515 272 0.0000034718 27.9999910233 273 0.0000029424 27.9999939657 274 0.0000022815 27.9999962472 275 0.0000019256 27.9999981728 276 0.0000018272 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 7.393379 GB ] [ VIRT MEM : 12.477707 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.763352 s ] [ CPU TIME: 22428.057159 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 7.393379 GB ] [ VIRT MEM : 12.477707 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.764473 s ] [ CPU TIME: 22428.136387 s ] <<<<< .. * Saved determinants 1 Wall time: 0:10:35