Orca 6.0.0 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.055;1.053,-.0014,.0051;-.7983,.1854,-.6611; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation P86 LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.422400 ScalLDAC 0.422400 Perturbative correction 1.000000 RI-approximation to the Coulomb term is turned on functions 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 117 ENuc 6.1717850710 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.055;1.053,-.0014,.0051;-.7983,.1854,-.6611; 0 3 SP revDSD-PBEP86-D4/2021 def2-QZVP def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.055;1.053,-.0014,.0051;-.7983,.1854,-.6611; -39.02465401417764 6.17178507103771 -45.19642406495691 -63.96250333246319 18.76607926750627 -77.95989326989834 38.93523925572071 2.00229649952501 4.999994499373 2.999999755007 7.999994254380 -1.803196990246 -0.100200754507 -1.903397744753 2.011598 1.0 2.000000 0.011598 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1.0000 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 -295.4234 -23.1187 -15.2211 -10.6167 -9.5267 2.3569 3.8189 4.9113 5.1014 5.4522 6.7860 11.5075 12.2749 13.2656 14.3840 14.5003 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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 -294.3197 -19.4374 -14.4704 0.6359 1.1824 2.7104 4.0197 5.7200 6.4359 7.1982 7.6911 12.3349 13.2086 14.2590 DOWN 0.0000000 2.0000000 0 1 2 C H H -0.229629 0.114833 0.114796 2.125036 -0.062553 -0.062484 0 1 2 C H H 0.409223 -0.204593 -0.204630 1.659314 0.170335 0.170351 0 1 2 C H H 6.2296 0.8852 0.8852 6.0000 1.0000 1.0000 -0.2296 0.1148 0.1148 3.8302 1.0014 1.0012 1.9630 0.9911 0.9909 1.8672 0.0103 0.0103 0.9816 0.9814 0 1 0 2 -39.103461552 -0.000265467 -39.103727018464 0.238919430 -0.156121230 0.082798200 0.172560732 -0.112713864 0.059846867 -0.615400117 0.402000490 -0.213399627 SCF 0.236593724 0.601373454