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#DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.833e-06 Time for diagonalization 1.684 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.864 sec Total time needed 2.560 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Density functional embedding theory OFF NL short-range parameter 6.400000 RI-approximation to the Coulomb term is turned on functions 3381 IntName GIPCAK_S_opt_pbe HFTyp RHF Charge 0 Mult 1 NEL 446 Dim 2092 ENuc 9726.2247709421 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 6.481e-06 Time for diagonalization 1.761 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.885 sec Total time needed 2.661 sec 39 7 7 6 1 6 1 6 6 1 6 1 6 1 6 1 6 6 1 6 1 6 6 6 1 6 6 6 1 6 1 6 1 6 1 6 1 8 8 9 9 9 6 6 6 1 6 6 6 1 6 1 6 1 6 1 6 1 8 8 9 9 9 6 6 6 1 6 6 6 1 6 1 6 1 6 1 6 1 8 8 9 9 9 8 1 6 1 1 6 1 1 1 904.3500788000003 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0 1 RKS PBE D3BJ DEF2-TZVP OPT maxcore 10000 904.3500788000003 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39.5894 39.6828 39.7873 39.8519 39.9456 40.0153 40.1968 40.2543 40.3122 40.4081 40.4607 40.5239 40.5568 40.7126 40.7168 40.8195 40.9164 41.0514 41.0834 41.1370 41.2677 41.3017 41.3929 41.4485 41.5218 41.6526 41.7086 41.7532 41.8165 41.9109 42.0798 42.1440 42.2038 42.2911 42.4141 42.4242 42.5240 42.6941 42.8298 42.9204 42.9853 43.0320 43.0932 43.1561 43.2859 43.3939 43.4240 43.5499 43.6324 43.6726 43.8081 44.0010 44.0345 44.1129 44.2471 44.2694 44.3488 44.4242 44.4449 44.6569 44.6824 44.7182 44.8196 44.9450 44.9672 45.1334 45.1885 45.2818 45.3262 45.3844 45.5086 45.5308 45.6554 45.7069 45.8178 45.8738 45.9642 45.9847 46.0305 46.0727 46.1685 46.3079 46.3141 46.4235 46.4618 46.6006 46.7304 46.8182 46.9443 47.0324 47.0531 47.1098 47.2247 47.2415 47.4203 47.5563 47.6161 47.7585 47.8336 47.9851 48.2240 48.3998 48.4780 48.5726 48.6188 48.7754 48.9069 49.0735 49.1074 49.1663 49.3376 49.3906 49.5275 49.5543 49.6555 49.7405 49.8412 50.0244 50.0709 50.0812 50.1754 50.2538 50.3244 50.3853 50.4319 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62.6792 62.7245 62.7801 62.8646 62.9717 63.0356 63.1982 63.2232 63.3607 63.4944 63.5756 63.6668 63.7386 63.8600 63.9470 64.0192 64.1033 64.3682 64.3813 64.4362 64.5979 64.6914 64.8327 65.1182 65.1878 65.2635 65.3091 65.4264 65.4623 65.5272 65.7775 65.8165 65.9874 66.0497 66.1253 66.2333 66.2667 66.4891 66.5291 66.5827 66.7166 66.7971 66.9533 67.0031 67.0521 67.1255 67.2039 67.3241 67.3475 67.4053 67.6264 67.6349 67.6985 67.9340 68.0456 68.1412 68.2002 68.3484 68.3845 68.4588 68.6296 68.7332 68.8778 68.9708 69.0330 69.1401 69.1752 69.2482 69.3458 69.4991 69.5213 69.6510 69.7493 69.7747 69.8392 69.9427 70.0842 70.1620 70.2003 70.2911 70.3197 70.4621 70.5251 70.6264 70.6763 70.8193 70.9341 71.0587 71.1147 71.1403 71.2118 71.2771 71.3756 71.3942 71.4565 71.5328 71.5964 71.6173 71.6832 71.9113 71.9796 72.0187 72.1236 72.1808 72.2279 72.2846 72.3777 72.4646 72.6033 72.6203 72.6987 72.7669 72.8264 72.8447 72.9277 73.0383 73.1442 73.2309 73.2897 73.3336 73.3993 73.5201 73.5332 73.6025 73.7653 73.7956 73.8294 73.9444 73.9635 74.0284 74.0597 74.1632 74.2203 74.3317 74.4276 74.4506 74.4766 74.5222 74.6246 74.7368 74.8469 74.8917 74.9693 75.0198 75.0844 75.1447 75.2186 75.3330 75.4058 75.4451 75.5925 75.7080 75.7660 75.8611 75.8954 76.0492 76.1003 76.1695 76.2278 76.3347 76.3799 76.4241 76.4865 76.5388 76.5611 76.6180 76.7150 76.7418 76.8000 76.8780 76.9687 77.0378 77.1533 77.1926 77.3788 77.4069 77.4936 77.5283 77.6232 77.7270 77.7446 77.9467 78.0226 78.0846 78.1675 78.2014 78.3767 78.5254 78.6600 78.8052 78.8141 78.9108 79.0387 79.1089 79.1572 79.2180 79.3272 79.3492 79.4357 79.5486 79.6016 79.6620 79.7679 79.8529 79.8934 79.9060 80.1227 80.1788 80.3172 80.3402 80.4387 80.4812 80.5716 80.6453 80.6845 80.7625 80.9246 80.9753 81.0307 81.1085 81.1412 81.2211 81.3012 81.3222 81.4085 81.4779 81.5460 81.6141 81.7112 81.7194 81.8290 81.9166 81.9523 81.9877 82.0343 82.0977 82.1772 82.2951 82.3127 82.3661 82.4413 82.5258 82.6907 82.7218 82.7522 82.7740 82.9366 82.9598 83.0461 83.0847 83.1172 83.1489 83.1972 83.2875 83.2955 83.3646 83.4096 83.4723 83.5118 83.6221 83.6582 83.6989 83.7519 83.8102 83.8666 83.9865 83.9974 84.0903 84.1124 84.1870 84.2644 84.3718 84.4277 84.4807 84.5890 84.6074 84.6725 84.7767 84.7852 84.8980 84.9804 85.0670 85.1554 85.1826 85.2611 85.3501 85.3802 85.4713 85.5472 85.5822 85.6407 85.7310 85.8177 85.9283 85.9394 86.0482 86.0970 86.1583 86.2799 86.3933 86.4155 86.4955 86.5427 86.6651 86.7256 86.7805 86.8265 86.9302 86.9852 87.0626 87.1282 87.2374 87.3165 87.3616 87.4988 87.6084 87.6254 87.8168 87.8742 88.0243 88.0582 88.0899 88.2036 88.3227 88.3931 88.4288 88.4989 88.5862 88.6555 88.7239 88.7828 88.7848 88.9013 88.9562 89.0394 89.1198 89.1609 89.1758 89.2766 89.3407 89.4363 89.5295 89.5508 89.6542 89.7150 89.7284 89.8529 89.8682 89.9671 90.0215 90.0839 90.1239 90.2327 90.2953 90.3152 90.3438 90.3885 90.4610 90.5246 90.5903 90.7632 90.7691 90.8833 90.9284 90.9892 91.0120 91.0922 91.1325 91.2496 91.2802 91.3398 91.4329 91.5283 91.5380 91.6529 91.7489 91.7997 91.8252 91.8947 91.9447 92.0022 92.0294 92.0780 92.1151 92.1333 92.2304 92.2378 92.3743 92.3944 92.4786 92.5326 92.6230 92.6882 92.7815 92.8483 92.8806 92.9357 92.9838 93.0331 93.1821 93.2678 93.3320 93.3772 93.5386 93.5885 93.7032 93.8545 93.8856 93.9621 94.0707 94.1272 94.2166 94.2459 94.3959 94.4138 94.4959 94.7015 94.8062 94.8899 94.9757 95.0529 95.1319 95.2152 95.3207 95.4149 95.5335 95.6195 95.6933 95.7675 95.8355 95.9048 96.0125 96.1821 96.2134 96.3482 96.3886 96.5152 96.6149 96.7429 96.7556 96.9945 97.1703 97.2679 97.4051 97.5585 97.6400 97.7642 97.7823 97.8805 98.0839 98.3118 98.5410 98.5858 98.6301 98.7275 98.8475 98.9196 99.2020 99.3116 99.5858 99.7858 99.9922 100.3113 100.4700 100.5261 100.6108 100.7421 100.7985 101.0262 101.1583 101.2664 101.4409 101.5356 101.7220 101.8900 102.0529 102.2742 102.3521 102.4287 102.5146 102.6507 102.8279 102.9180 103.0222 103.1654 103.3192 103.4703 103.6924 103.7770 103.9366 103.9883 104.0349 104.1758 104.2401 104.4208 104.5494 104.5890 104.8456 104.9348 104.9806 105.0478 105.1866 105.2427 105.2622 105.4515 105.5694 105.6510 105.6851 105.7655 105.8222 105.8888 106.0164 106.0699 106.2158 106.3356 106.5372 106.5715 107.0257 107.1313 107.2001 107.3347 107.3513 107.5502 107.7400 108.0047 108.1747 108.2762 108.5670 108.8765 108.9575 109.1020 109.2659 109.4766 109.5725 109.6064 109.6870 109.8974 109.9739 110.0248 110.0774 110.1968 110.3621 110.4059 110.5091 110.6047 110.8818 110.9407 111.2364 111.4575 111.4900 111.6715 111.8040 112.0758 112.1463 112.3194 112.4568 112.4918 112.5591 112.5870 112.6215 112.6758 112.8153 112.8703 112.9165 112.9912 113.0180 113.2188 113.2713 113.2872 113.3637 113.5128 113.5377 113.6210 113.7633 113.7965 113.9694 114.1295 114.1709 114.3071 114.4189 114.5940 114.9198 115.0528 115.4080 115.5507 115.6186 115.6607 115.7886 115.9332 115.9668 116.0805 116.1635 116.4033 116.4858 116.5153 116.6425 116.7091 116.8058 116.8330 116.9938 117.2770 117.6419 117.7042 117.7265 117.8448 118.0000 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