Orca 3.0.3 RELEASE 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:-.0027,0,0;.9627,0,0; Method NDDO IntName opt_OH HFTyp RHF Charge -1 Mult 1 NEL 8 Dim 5 ENuc 2.5694733579 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1000 SCFMode Conventional BufferLength 1048576 IndFormat 0 ValFormat 0 Thresh 1.000e-08 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 5.733e-01 Time for diagonalization 0.000 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.002 sec 8 1 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:-.0027,0,0;.9627,0,0; -1 1 PM3 pal nprocs 1 scf Maxiter 1000 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:-.0027,0,0;.9627,0,0; -11.31886010 2.56947336 -13.88833346 -25.55963510 11.67130165 0 1 2 3 4 2.0000 2.0000 2.0000 2.0000 0.0000 -23.1208 -4.9794 -1.0314 -1.0314 15.1396 -1.0000000 0 1 O H -1.058969 0.058969 0 1 O H -1.046273 0.046273 0 1 O H 7.0590 0.9410 6.0000 1.0000 -1.0590 0.0590 0.9965 0.9965 0.9965 0.9965 -0.0000 0.0000 0.9965 0 1 -11.318860097958 1.06752 -1.63613 -0.56862 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.56862 1.44531