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(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 2.811e-04 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.013 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 Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 765 RIJ-COSX (HFX calculated with COS-X)) on IntName dhs_Pd_benzene_CH_minim_F HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 915.4098477417 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 2.871e-04 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.013 sec 0 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 TightOpt Freq pal8 geom maxiter 600 maxcore 3700 266.50319999999994 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46.2283 46.3691 46.7956 47.0648 47.9985 48.2866 48.4948 48.5946 49.0089 49.2131 49.4383 49.9744 50.9860 51.6510 53.0038 53.5577 53.7433 54.5088 54.7239 54.9022 54.9702 55.7476 57.6192 57.9281 58.6079 58.9681 59.1170 59.7806 61.8138 62.0575 62.4660 62.9687 63.3523 63.9259 64.1143 64.4252 65.1679 65.5026 65.6592 66.0669 66.3460 66.6913 67.2390 69.1241 69.6119 69.7651 71.1767 71.8542 72.4004 72.6010 72.6876 73.2991 73.9249 74.9189 75.1282 75.5169 76.1163 77.0276 78.0791 78.8462 79.0977 80.3307 81.1726 82.1738 82.5523 83.4428 84.4344 85.2420 85.4851 87.4059 88.0127 89.8993 91.6939 94.7194 97.8194 98.2276 98.8365 100.0332 102.8860 1401.6626 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 0.257592 -0.374821 -0.358349 -0.129821 -0.263445 0.330200 0.074764 0.362474 0.026411 -0.013048 -0.084085 -0.070469 -0.026859 -0.017827 -0.026452 0.017523 0.012030 0.038184 0.214969 0.016701 0.014326 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H -0.248539 -0.130769 -0.174671 0.047670 0.001911 0.193437 0.029691 0.134554 0.009321 -0.011692 0.001903 -0.043581 -0.029533 -0.048370 -0.036052 0.038311 0.030090 0.052167 0.121181 0.032457 0.030514 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 17.7424 8.3748 8.3583 8.1298 8.2634 5.6698 0.9252 5.6375 0.9736 6.0130 6.0841 6.0705 6.0269 6.0178 6.0265 0.9825 0.9880 0.9618 0.7850 0.9833 0.9857 18.0000 8.0000 8.0000 8.0000 8.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2576 -0.3748 -0.3583 -0.1298 -0.2634 0.3302 0.0748 0.3625 0.0264 -0.0130 -0.0841 -0.0705 -0.0269 -0.0178 -0.0265 0.0175 0.0120 0.0382 0.2150 0.0167 0.0143 2.5023 2.1720 2.1452 2.3207 2.2986 4.0501 0.9822 4.0173 0.9855 3.8870 3.9244 3.9008 3.8500 3.8330 3.8620 0.9891 0.9806 0.9931 0.9911 0.9810 0.9810 2.5023 2.1720 2.1452 2.3207 2.2986 4.0501 0.9822 4.0173 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