Orca 5.0.3 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 0 1 2 3 C F O O 1 2 3 3 63.0079032 AuxInfo=1/0/N:1,2,3,4/E:(3,4)/CRV:1.3,3.1,4.1/rA:4nC3FO1O1/rB:s1;s1;s1;/rC:.1728,1.3249,.3554;-1.1772,1.3249,.3554;.8212,.1966,.3554;.8212,2.4531,.3554; Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 196 RIJ-COSX (HFX calculated with COS-X)) on IntName FCO2_opt HFTyp RHF Charge -1 Mult 1 NEL 32 Dim 124 ENuc 108.4192005774 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 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 Smallest eigenvalue 1.437e-03 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.004 sec Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 196 RIJ-COSX (HFX calculated with COS-X)) on IntName FCO2_opt HFTyp RHF Charge -1 Mult 1 NEL 32 Dim 124 ENuc 110.7190833163 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 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 Smallest eigenvalue 1.023e-03 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.005 sec -1 1 opt Freq M062X def2-TZVP TightSCF defgrid3 maxcore 4096 63.0079032 AuxInfo=1/0/N:1,2,3,4/E:(3,4)/CRV:1.3,3.1,4.1/rA:4nC3FO1O1/rB:s1;s1;s1;/rC:.2212,1.3249,.3554;-1.1319,1.3249,.3554;.7744,.2057,.3554;.7744,2.444,.3554; 63.0079032 AuxInfo=1/0/N:1,2,3,4/E:(3,4)/CRV:1.3,3.1,4.1/rA:4nC3FO1O1/rB:s1;s1;s1;/rC:.2678,1.3249,.3554;-1.12,1.3249,.3554;.7451,.2042,.3554;.7451,2.4456,.3554; 63.0079032 AuxInfo=1/0/N:1,2,3,4/E:(3,4)/CRV:1.3,3.1,4.1/rA:4nC3FO1O1/rB:s1;s1;s1;/rC:.2813,1.3249,.3554;-1.1328,1.3249,.3554;.7448,.1951,.3554;.7448,2.4547,.3554; 63.0079032 AuxInfo=1/0/N:1,2,3,4/E:(3,4)/CRV:1.3,3.1,4.1/rA:4nC3FO1O1/rB:s1;s1;s1;/rC:.2918,1.3249,.3554;-1.1489,1.3249,.3554;.7476,.1925,.3554;.7476,2.4572,.3554; 63.0079032 AuxInfo=1/0/N:1,2,3,4/E:(3,4)/CRV:1.3,3.1,4.1/rA:4nC3FO1O1/rB:s1;s1;s1;/rC:.2945,1.3249,.3554;-1.1545,1.3249,.3554;.749,.1931,.3554;.749,2.4566,.3554; 63.0079032 AuxInfo=1/0/N:1,2,3,4/E:(3,4)/CRV:1.3,3.1,4.1/rA:4nC3FO1O1/rB:s1;s1;s1;/rC:.2948,1.3249,.3554;-1.1556,1.3249,.3554;.7494,.1933,.3554;.7494,2.4564,.3554; -288.481231074884 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