Orca 6.0.0 RELEASE 1 17s12p7d2f1g 6s5p4d2f1g 0 Cu 1 63.546 AuxInfo=1/0/N:1/rA:1nCu/rB:/rC:; Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off NL short-range parameter 5.000000 RI-approximation to the Coulomb term is turned on functions 91 IntName Cu_2 HFTyp UHF Charge 2 Mult 2 NEL 27 Dim 64 ENuc 0.0000000000 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) 2.000e-06 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 29 63.546 AuxInfo=1/0/N:1/rA:1nCu/rB:/rC:; 2 2 TPSS D3BJ Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF defgrid3 CPCM(Acetonitrile) maxcore 3200 pal nprocs 8 scf HFTyp UKS 0.00 0.00 0.00 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63.546 AuxInfo=1/0/N:1/rA:1nCu/rB:/rC:; Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Cu 1.6800 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 194 Cavity Volume 134.0334 Cavity Surface-area 126.6561 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -1640.08217866321525 0.00000000000000 -1639.46719189405007 -2260.57336749436763 621.10617560031756 -0.61498676916508 -3276.97971093447541 1636.89753227126039 2.00194553802493 13.999999999049 12.999999999050 26.999999998099 -65.291890922031 -1.291401652897 -66.583292574928 0.750396 0.5 0.750000 0.000396 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 -8773.0043 -1053.1830 -923.3100 -922.9029 -922.9029 -121.7268 -82.5061 -80.4245 -80.4245 -15.1097 -13.5063 -13.5063 -12.8154 -12.8154 -5.1574 0.3781 0.5651 0.5651 2.5315 5.7509 5.7674 5.7675 5.7895 5.7895 12.8455 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 -8772.9977 -1052.6337 -922.6120 -922.6120 -922.5536 -120.4044 -80.2090 -79.6178 -79.6178 -13.1386 -13.1386 -11.9610 -11.9610 -11.5548 -4.9225 0.6525 0.6525 0.6772 2.5785 5.7816 5.7816 5.8059 5.8059 5.9720 DOWN 2.0000000 1.0000000 0 Cu 2.000000 1.000000 0 Cu 2.000000 1.000000 0.000000000 -1640.082178663215 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 SCF 0.000000000 0.000000000 298.15 1.00 63.55 -1640.08217866 0.00000000 0.00000000 0.00000000 0.00141627 -1640.08076239 0.00141627 0.00000000 0.00141627 -1640.08076239 0.00094421 -1640.07981818 0.00065446 0.00000000 0.00000000 0.01822919 0.01888364 -1640.07981818 -0.01888364 -1640.09870182 -0.01652316