Orca 6.0.0 RELEASE 1 17s12p7d2f1g 6s5p4d2f1g 0 Ni 1 58.6934 AuxInfo=1/0/N:1/rA:1nNi/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 89 IntName Ni_3 HFTyp UHF Charge 2 Mult 3 NEL 26 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 28 58.6934 AuxInfo=1/0/N:1/rA:1nNi/rB:/rC:; 2 3 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 58.6934 AuxInfo=1/0/N:1/rA:1nNi/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 Ni 1.9560 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 194 Cavity Volume 211.5396 Cavity Surface-area 171.6901 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -1507.87225377485038 0.00000000000000 -1507.34559428323064 -2072.33505431441381 564.98946003118306 -0.52665949161980 -3012.76330497584604 1504.89105120099566 2.00198100890525 13.999999999054 11.999999999066 25.999999998121 -61.446022030206 -1.218704582033 -62.664726612238 2.000824 1.0 2.000000 0.000824 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 -8144.2322 -971.6695 -847.4733 -847.4733 -847.4733 -115.4055 -77.4619 -77.4619 -77.4619 -15.7688 -15.7688 -14.4563 -14.4563 -14.4563 -6.8572 -0.8694 -0.8694 -0.8694 3.2018 6.1361 6.1361 6.1606 6.1607 6.1607 12.0904 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 -8144.2200 -970.6389 -846.6350 -846.6350 -846.6350 -112.8710 -74.9261 -74.9261 -74.9261 -13.4568 -13.4568 -13.4568 -11.4011 -11.4011 -6.3402 -0.5154 -0.5153 -0.5152 3.3693 6.2428 6.2428 6.2428 6.5895 DOWN 2.0000000 2.0000000 0 Ni 2.000000 2.000000 0 Ni 2.000000 2.000000 0.000000000 -1507.872253774850 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 58.70 -1507.87225377 0.00000000 0.00000000 0.00000000 0.00141627 -1507.87083750 0.00141627 0.00000000 0.00141627 -1507.87083750 0.00094421 -1507.86989329 0.00103729 0.00000000 0.00000000 0.01811675 0.01915404 -1507.86989329 -0.01915404 -1507.88904733 -0.01679356