Date: 02/11/2020 12:59:59 =============== 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 : imidazole Task server running : tcp://172.28.1.29:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047205 s ] [ CPU TIME: 0.020320 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.180566 s ] [ CPU TIME: 0.020864 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.221508 s ] [ CPU TIME: 0.021975 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.222083 s ] [ CPU TIME: 0.022382 s ] <<<<< .. * mo_num 206 Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.443580 s ] [ CPU TIME: 4.410130 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.479949 s ] [ CPU TIME: 6.820228 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 1099100 * Number of unique alpha determinants 1071064 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 3.822987 GB ] [ VIRT MEM : 8.758938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.319755 s ] [ CPU TIME: 16646.038610 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 : 3.823101 GB ] [ VIRT MEM : 8.758938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.324555 s ] [ CPU TIME: 16646.381211 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 1.9873371353 11.9873371353 7 1.9849678592 13.9723049944 8 1.9838426564 15.9561476508 9 1.9799613048 17.9361089556 10 1.9795705195 19.9156794752 11 1.9784000795 21.8940795547 12 1.9746976237 23.8687771783 13 1.9736658644 25.8424430427 14 1.9731298213 27.8155728640 15 1.9717117708 29.7872846349 16 1.9709021139 31.7581867487 17 1.9604595536 33.7186463023 18 1.9530442811 35.6716905835 19 0.0373843881 35.7090749716 20 0.0307326221 35.7398075936 21 0.0180621668 35.7578697605 22 0.0160168524 35.7738866129 23 0.0147537006 35.7886403135 24 0.0143454064 35.8029857199 25 0.0123450741 35.8153307940 26 0.0118040441 35.8271348381 27 0.0108258223 35.8379606604 28 0.0098586377 35.8478192981 29 0.0089532412 35.8567725394 30 0.0072364352 35.8640089746 31 0.0069230983 35.8709320729 32 0.0067918636 35.8777239364 33 0.0061858047 35.8839097411 34 0.0057388778 35.8896486189 35 0.0057082412 35.8953568600 36 0.0054887727 35.9008456327 37 0.0054323504 35.9062779831 38 0.0052461805 35.9115241636 39 0.0052338654 35.9167580290 40 0.0050302729 35.9217883019 41 0.0047266731 35.9265149750 42 0.0044227465 35.9309377215 43 0.0041638624 35.9351015838 44 0.0034342820 35.9385358658 45 0.0030823548 35.9416182206 46 0.0030282852 35.9446465058 47 0.0025089870 35.9471554929 48 0.0023956261 35.9495511190 49 0.0023897703 35.9519408893 50 0.0023119831 35.9542528723 51 0.0021624463 35.9564153187 52 0.0021191768 35.9585344954 53 0.0018363020 35.9603707974 54 0.0017950607 35.9621658582 55 0.0017407777 35.9639066359 56 0.0013176600 35.9652242959 57 0.0012638421 35.9664881380 58 0.0012596767 35.9677478147 59 0.0011958811 35.9689436958 60 0.0010969665 35.9700406623 61 0.0010882998 35.9711289621 62 0.0010714743 35.9722004364 63 0.0010539853 35.9732544217 64 0.0009923180 35.9742467397 65 0.0009441060 35.9751908458 66 0.0009280743 35.9761189200 67 0.0008847591 35.9770036791 68 0.0008420538 35.9778457329 69 0.0007943717 35.9786401045 70 0.0007420435 35.9793821480 71 0.0007180092 35.9801001572 72 0.0006790790 35.9807792362 73 0.0006480282 35.9814272644 74 0.0006127484 35.9820400128 75 0.0005885986 35.9826286114 76 0.0005475153 35.9831761267 77 0.0005173921 35.9836935188 78 0.0005158289 35.9842093477 79 0.0004895722 35.9846989199 80 0.0004566415 35.9851555614 81 0.0004504908 35.9856060522 82 0.0004446782 35.9860507304 83 0.0004398419 35.9864905723 84 0.0004215321 35.9869121043 85 0.0004000586 35.9873121630 86 0.0003744019 35.9876865649 87 0.0003452233 35.9880317882 88 0.0003443807 35.9883761689 89 0.0003428599 35.9887190288 90 0.0003424437 35.9890614725 91 0.0003335358 35.9893950083 92 0.0003219363 35.9897169447 93 0.0003055207 35.9900224654 94 0.0003023021 35.9903247675 95 0.0002988638 35.9906236313 96 0.0002945061 35.9909181374 97 0.0002805594 35.9911986968 98 0.0002695960 35.9914682927 99 0.0002683991 35.9917366919 100 0.0002677937 35.9920044856 101 0.0002591929 35.9922636785 102 0.0002486414 35.9925123199 103 0.0002359734 35.9927482933 104 0.0002329680 35.9929812614 105 0.0002283917 35.9932096531 106 0.0002174357 35.9934270888 107 0.0002121941 35.9936392829 108 0.0002032427 35.9938425256 109 0.0001979192 35.9940404448 110 0.0001899680 35.9942304128 111 0.0001897893 35.9944202021 112 0.0001833353 35.9946035374 113 0.0001733280 35.9947768654 114 0.0001715073 35.9949483727 115 0.0001697100 35.9951180827 116 0.0001636804 35.9952817631 117 0.0001590748 35.9954408379 118 0.0001571632 35.9955980011 119 0.0001529128 35.9957509139 120 0.0001477022 35.9958986161 121 0.0001472087 35.9960458248 122 0.0001422805 35.9961881053 123 0.0001411264 35.9963292318 124 0.0001356131 35.9964648449 125 0.0001352653 35.9966001102 126 0.0001205212 35.9967206314 127 0.0001201945 35.9968408259 128 0.0001167768 35.9969576027 129 0.0001158781 35.9970734808 130 0.0001095586 35.9971830394 131 0.0001077749 35.9972908142 132 0.0000982213 35.9973890356 133 0.0000953717 35.9974844073 134 0.0000877582 35.9975721655 135 0.0000832989 35.9976554644 136 0.0000824586 35.9977379230 137 0.0000777719 35.9978156949 138 0.0000763998 35.9978920947 139 0.0000731629 35.9979652576 140 0.0000728773 35.9980381349 141 0.0000699958 35.9981081307 142 0.0000676362 35.9981757669 143 0.0000627731 35.9982385400 144 0.0000620735 35.9983006135 145 0.0000585655 35.9983591790 146 0.0000578832 35.9984170622 147 0.0000560488 35.9984731110 148 0.0000541473 35.9985272583 149 0.0000521047 35.9985793629 150 0.0000518152 35.9986311781 151 0.0000510705 35.9986822486 152 0.0000501429 35.9987323916 153 0.0000475313 35.9987799228 154 0.0000459200 35.9988258428 155 0.0000448986 35.9988707414 156 0.0000441554 35.9989148968 157 0.0000422181 35.9989571149 158 0.0000408101 35.9989979250 159 0.0000404622 35.9990383871 160 0.0000391884 35.9990775756 161 0.0000376077 35.9991151833 162 0.0000368207 35.9991520040 163 0.0000361290 35.9991881330 164 0.0000359312 35.9992240642 165 0.0000357044 35.9992597686 166 0.0000339728 35.9992937414 167 0.0000335542 35.9993272956 168 0.0000320130 35.9993593086 169 0.0000315652 35.9993908739 170 0.0000315449 35.9994224188 171 0.0000292915 35.9994517103 172 0.0000287231 35.9994804334 173 0.0000278775 35.9995083109 174 0.0000269670 35.9995352779 175 0.0000266567 35.9995619346 176 0.0000254571 35.9995873917 177 0.0000249814 35.9996123730 178 0.0000243093 35.9996366824 179 0.0000232408 35.9996599231 180 0.0000221188 35.9996820419 181 0.0000220025 35.9997040444 182 0.0000210001 35.9997250445 183 0.0000201561 35.9997452006 184 0.0000190809 35.9997642815 185 0.0000183798 35.9997826613 186 0.0000180643 35.9998007256 187 0.0000166259 35.9998173515 188 0.0000159133 35.9998332648 189 0.0000150160 35.9998482808 190 0.0000144403 35.9998627211 191 0.0000131946 35.9998759157 192 0.0000130994 35.9998890151 193 0.0000120298 35.9999010449 194 0.0000116661 35.9999127110 195 0.0000112193 35.9999239304 196 0.0000102280 35.9999341584 197 0.0000100577 35.9999442161 198 0.0000097070 35.9999539230 199 0.0000086629 35.9999625859 200 0.0000082204 35.9999708063 201 0.0000076267 35.9999784330 202 0.0000068369 35.9999852699 203 0.0000043304 35.9999896003 204 0.0000036846 35.9999932849 205 0.0000035044 35.9999967892 206 0.0000032108 36.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 3.828239 GB ] [ VIRT MEM : 8.865211 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.370967 s ] [ CPU TIME: 16649.665426 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 3.828239 GB ] [ VIRT MEM : 8.865211 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.372007 s ] [ CPU TIME: 16649.738683 s ] <<<<< .. * Saved determinants 1 Wall time: 0:06:36