Orca 6.0.1 RELEASE 1 2 12s6p3d1f 12s7p3d1f 6s3p3d1f 6s4p3d1f 0 1 2 C O O 1 2 2 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3nC2O1O1/rB:s1;s1;/rC:7.7709,4.6914,10.0612;7.0711,5.2167,10.8153;8.4756,4.1741,9.3017; Method DFT(GTOs) Functional kind Exchange-Correlation Functional name wB97M-V exchange-correlation functional Functional family Hybrid MGGA Functional refs [ 0] N. Mardirossian and M. Head-Gordon., J. Chem. Phys. 144, 214110 (2016), doi: 10.1063/1.4952647 Fraction of HF Exchange (short range) 0.1500 Fraction of HF Exchange (long range) 1.0000 Range separation parameter mu 0.3000 Functional external parameters 17 Parameter 0 _cx00 = 8.500000e-01 : u^00 coefficient for exchange Parameter 1 _cx01 = 1.007000e+00 : u^01 coefficient for exchange Parameter 2 _cx10 = 2.590000e-01 : u^10 coefficient for exchange Parameter 3 _css00 = 4.430000e-01 : u^00 coefficient for same-spin correlation Parameter 4 _css04 = -1.437000e+00 : u^04 coefficient for same-spin correlation Parameter 5 _css10 = -4.535000e+00 : u^10 coefficient for same-spin correlation Parameter 6 _css20 = -3.390000e+00 : u^20 coefficient for same-spin correlation Parameter 7 _css43 = 4.278000e+00 : u^43 coefficient for same-spin correlation Parameter 8 _cos00 = 1.000000e+00 : u^00 coefficient for opposite-spin correlation Parameter 9 _cos10 = 1.358000e+00 : u^10 coefficient for opposite-spin correlation Parameter 10 _cos20 = 2.924000e+00 : u^20 coefficient for opposite-spin correlation Parameter 11 _cos21 = -8.812000e+00 : u^21 coefficient for opposite-spin correlation Parameter 12 _cos60 = -1.390000e+00 : u^60 coefficient for opposite-spin correlation Parameter 13 _cos61 = 9.142000e+00 : u^61 coefficient for opposite-spin correlation Parameter 14 _alpha = 1.000000e+00 : fraction of HF exchange Parameter 15 _beta = -8.500000e-01 : fraction of short-range exchange Parameter 16 _omega = 3.000000e-01 : range-separation constant Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.850000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 NL short-range parameter 6.000000 NL long-range parameter 0.010000 RI-approximation to the Coulomb term is turned on functions 147 RIJ-COSX (HFX calculated with COS-X)) on IntName part_CO2_SMD-TEA HFTyp RHF Charge 0 Mult 1 NEL 22 Dim 117 ENuc 58.5642045471 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 0 1 wB97M-V def2-TZVPPD VeryTightSCF SMD(triethylamine) pal nproc 2 end %maxcore 10000 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3nC2O1O1/rB:s1;s1;/rC:7.7709,4.6914,10.0612;7.0711,5.2167,10.8153;8.4756,4.1741,9.3017; Epsilon 2.3832 Refrac 1.4010 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 Solvent: TRIETHYLAMINE Soln 1.4010 Soln25 1.3980 Sola 0.0000 Solb 0.7900 Solg 29.1000 Solc 0.0000 Solh 0.0000 Scheme Element-dependent radii Calculating surface done! ( 0.0s) Cavity surface points 538 Cavity Volume 577.5876 Cavity Surface-area 355.3648 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -188.62647698607009 58.56420454713907 -247.28023774905552 -373.11507080006623 125.83483305101070 -0.00120202496509 -376.80925728010533 188.18278029403524 2.00235779645375 10.999981110630 10.999981110630 21.999962221261 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -528.3400 -528.3215 -286.7527 -35.3458 -34.1843 -18.6425 -17.3770 -17.3525 -17.3525 -13.0728 -13.0728 0.5185 1.8599 2.0595 2.0598 2.7972 3.0957 3.0958 3.4623 3.4633 4.4993 6.0863 0.0000000 0 1 2 C O O 0.735140 -0.364698 -0.370443 0 1 2 C O O -0.410289 0.207025 0.203263 0 1 2 C O O 5.2649 8.3647 8.3704 6.0000 8.0000 8.0000 0.7351 -0.3647 -0.3704 3.7912 2.2073 2.1992 3.7912 2.2073 2.1992 -0.0000 0.0000 0.0000 1.8997 1.8916 0.3077 0 1 0 2 1 2 -188.626476986070