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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 0.037 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.045 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 nebtsh_ccnv_Pd_benzene_CH_minim_F HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 915.5241304470 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. 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44.5068 45.0634 45.9485 46.2293 46.3667 46.7956 47.0642 47.9969 48.2899 48.4922 48.5989 49.0080 49.2092 49.4322 49.9732 50.9922 51.6579 53.0068 53.5565 53.7466 54.5077 54.7251 54.9053 54.9701 55.7486 57.6211 57.9264 58.6061 58.9689 59.1155 59.7823 61.8177 62.0587 62.4606 62.9618 63.3517 63.9248 64.1180 64.4210 65.1702 65.5027 65.6618 66.0677 66.3474 66.6915 67.2361 69.1289 69.6137 69.7571 71.1842 71.8561 72.4000 72.6012 72.6852 73.3086 73.9255 74.9181 75.1274 75.5167 76.1205 77.0286 78.0815 78.8460 79.0972 80.3291 81.1768 82.1714 82.5495 83.4428 84.4339 85.2403 85.4860 87.4041 88.0127 89.8967 91.6940 94.7183 97.8150 98.2255 98.8352 100.0320 102.8832 1401.6836 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 0.257151 -0.374658 -0.358421 -0.129932 -0.263529 0.330526 0.074802 0.362619 0.026402 -0.013102 -0.084011 -0.070613 -0.026776 -0.017845 -0.026535 0.017701 0.012045 0.038151 0.215016 0.016688 0.014322 0 1 2 3 4 5 6 7 8 9 10 11 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