Orca 5.0.4 RELEASE 1 15s8p3d2f1g 7s4p3d2f1g 0 C 1 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; Method DFT(GTOs) Functional kind Exchange Functional name Re-regularized SCAN exchange by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 8 Parameter 0 : c1 parameter Parameter 1 : c2 parameter Parameter 2 : d parameter Parameter 3 : k1 parameter Parameter 4 : taur parameter Parameter 5 : alphar parameter Parameter 6 : eta parameter Parameter 7 : dp2 parameter Functional kind Correlation Functional name Re-regularized SCAN correlation by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 0 PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 49 IntName C_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 6 Dim 57 ENuc 0.0000000000 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 20 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 COSX micro iterations for RIJONX calc off 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 250 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 6.128e-03 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.000 sec Total time needed 0.001 sec 6 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; 0 3 SP r2SCAN-3C def2-QZVP def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; -37.83459537 0.00000000 -37.83459537 -50.46406506 12.62946969 -75.54791739 37.71332202 2.00321566 3.999995109462 2.000000046058 5.999995155520 -5.062410553164 -0.146372595590 -5.208783148754 2.004900 1.0 2.000000 0.004900 0 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -276.7638 -15.1979 -6.5454 -6.5445 -5.0167 4.5445 4.5560 4.5562 5.0612 12.6421 12.6421 12.8628 12.8629 13.2706 20.4414 20.4422 20.9289 39.7060 45.9919 45.9919 46.0715 46.0717 46.2433 46.2434 46.2759 49.2480 49.2480 49.4541 49.4549 49.9948 74.8859 74.8864 75.5297 132.1867 132.3599 132.3599 132.5701 132.5739 132.6228 132.6309 132.6775 132.6780 160.7579 160.7598 161.2708 161.2712 161.4409 161.4561 161.4574 161.5764 161.5795 161.5799 161.7125 161.7169 186.7573 726.6290 3979.6690 UP 0 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -275.8808 -12.1894 -4.1775 -2.6133 -2.6131 7.0292 7.5994 8.0160 8.0163 14.2266 14.4244 14.4247 15.0061 15.0063 23.8151 24.6053 24.6057 42.8204 47.5313 47.6783 47.6785 47.9720 47.9721 48.8006 48.8006 51.8822 52.1642 52.1646 53.3220 53.3221 78.0671 79.0101 79.0103 134.9515 135.0447 135.0450 135.1508 135.1508 135.6401 135.6402 136.9548 136.9548 165.2752 165.2767 165.2798 165.3069 165.3098 165.6205 165.6207 165.6241 166.6041 166.6043 166.8548 166.8550 191.5238 726.8149 3979.1181 DOWN 0.0000000 2.0000000 0 C 0.000000 2.000000 0 C 0.000000 2.000000 0.000000000 -37.834595365012 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000