Orca 6.0.0 RELEASE 1 2 11s6p2d1f 5s2p1d 5s3p2d1f 3s2p1d 0 1 2 O H H 1 2 2 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-.0247,0,-.0174;.025,0,.9508;.9046,0,-.2938; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 71 RIJ-COSX (HFX calculated with COS-X)) on IntName H2O HFTyp UHF Charge 0 Mult 1 NEL 10 Dim 59 ENuc 9.0807226945 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 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 8 1 1 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-.0247,0,-.0174;.025,0,.9508;.9046,0,-.2938; 0 1 b3lyp d3bj def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile) maxcore 3200 pal nprocs 8 scf HFTyp UKS 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-.0247,0,-.0174;.025,0,.9508;.9046,0,-.2938; 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 O H 1.8240 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 306 Cavity Volume 192.6317 Cavity Surface-area 164.4712 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -76.43940015503684 9.08072269448293 -85.50892488676533 -122.95642881570626 37.44750392894093 -0.01119782913169 -152.56622795721188 76.12682780217504 2.00410594217421 5.000000562113 5.000000562113 10.000001124226 -7.112621282625 -0.401876685039 -7.514497967664 -0.000000 0.0 0.000000 -0.000000 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 -520.3221 -27.3126 -14.1427 -10.6528 -8.5524 0.9005 3.0985 9.6962 10.5242 11.3622 11.5869 14.6234 15.3104 17.5841 18.8290 21.0125 UP 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 -520.3221 -27.3126 -14.1427 -10.6528 -8.5524 0.9005 3.0985 9.6962 10.5242 11.3622 11.5869 14.6234 15.3104 17.5841 18.8290 21.0125 DOWN -0.0000000 -0.0000000 0 1 2 O H H -0.509011 0.254529 0.254482 -0.000000 -0.000000 0.000000 0 1 2 O H H 0.204096 -0.102028 -0.102068 -0.000000 0.000000 0.000000 0 1 2 O H H 8.5090 0.7455 0.7455 8.0000 1.0000 1.0000 -0.5090 0.2545 0.2545 1.9666 0.9970 0.9971 1.9666 0.9970 0.9971 -0.0000 -0.0000 -0.0000 0.9833 0.9833 0 1 0 2 -0.000573921 -76.439974076257 0.814796995 -0.067919571 0.746877424 0.000000000 -0.000000001 -0.000000001 0.575859551 -0.047961820 0.527897730 SCF 0.914604778 2.324740596