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Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4098 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName mab193-red HFTyp UHF Charge 0 Mult 3 NEL 372 Dim 795 ENuc 8039.4820257305 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 off 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 TolErr 5.000e-07 Smallest eigenvalue 1.925e-04 Time for diagonalization 0.237 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.117 sec Total time needed 0.360 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4098 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName mab193-red HFTyp UHF Charge 0 Mult 3 NEL 372 Dim 795 ENuc 8052.9222583114 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 off 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 TolErr 5.000e-07 Smallest eigenvalue 1.936e-04 Time for diagonalization 0.171 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.118 sec Total time needed 0.294 sec PBE0 D4 DKH2 RIJCOSX DKH-def2-SV(P) def2-tzvp/c Opt Freq UNO UCO NormalPrint CPCM(acetonitrile) pal nprocs=16 end %maxcore 1000 %basis newgto Fe "DKH-def2-TZVP" end end 26 15 15 15 7 6 6 6 1 6 1 6 6 1 6 1 1 1 6 1 6 1 1 1 6 1 1 1 6 1 6 1 1 1 6 1 1 1 6 6 6 1 6 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Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4983 GEPOL Volume 5500.7157 GEPOL Surface-area 2310.3216 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s -3872.88030638 8039.48202573 -11912.36233211 -21342.12184768 9429.75951557 -0.01523307 -7811.58031062 3938.70000424 1.98328898 187.000348964313 185.000417165611 372.000766129924 -264.222568065290 -12.943753676026 -277.166321741315 2.832857 1.0 2.000000 0.832857 QR-MO GENERATION Dim = 795 Mult = 3 NEl = 372 N(DOMO) = 185 N(SOMO) = 2 N(VMO) = 608 -0.178556837 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4991 GEPOL Volume 5509.5391 GEPOL Surface-area 2322.1465 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 2.866360 1.0 2.000000 0.866360 -0.178215843 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5013 GEPOL Volume 5518.6616 GEPOL Surface-area 2333.7899 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 2.896422 1.0 2.000000 0.896422 -0.177421234 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4996 GEPOL Volume 5513.8184 GEPOL Surface-area 2330.8433 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 2.900705 1.0 2.000000 0.900705 -0.178196882 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4991 GEPOL Volume 5508.8728 GEPOL Surface-area 2324.6720 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 3.3s 2.895901 1.0 2.000000 0.895901 -0.178380528 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4988 GEPOL Volume 5504.9979 GEPOL Surface-area 2322.1922 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.7s) Overall time for CPCM initialization 3.5s 2.886052 1.0 2.000000 0.886052 -0.177973600 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5011 GEPOL Volume 5509.6490 GEPOL Surface-area 2327.7520 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 2.889820 1.0 2.000000 0.889820 -0.178011237 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4996 GEPOL Volume 5506.9944 GEPOL Surface-area 2328.4259 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 2.893487 1.0 2.000000 0.893487 -0.178414680 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4987 GEPOL Volume 5503.3481 GEPOL Surface-area 2325.3660 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 2.884255 1.0 2.000000 0.884255 -0.178180347 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5000 GEPOL Volume 5503.6437 GEPOL Surface-area 2321.9304 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 2.7s) Overall time for CPCM initialization 3.5s 2.868413 1.0 2.000000 0.868413 -0.178202640 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4997 GEPOL Volume 5504.1326 GEPOL Surface-area 2327.7718 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 2.869263 1.0 2.000000 0.869263 -0.178201056 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4995 GEPOL Volume 5500.8818 GEPOL Surface-area 2324.6155 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 2.863077 1.0 2.000000 0.863077 -0.178413007 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5003 GEPOL Volume 5499.3284 GEPOL Surface-area 2328.8055 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 2.843359 1.0 2.000000 0.843359 -0.178201369 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4999 GEPOL Volume 5497.3361 GEPOL Surface-area 2333.4403 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.6s 2.806326 1.0 2.000000 0.806326 -0.178231587 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5007 GEPOL Volume 5495.9781 GEPOL Surface-area 2336.7043 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.1s 2.782829 1.0 2.000000 0.782829 -0.178007399 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5009 GEPOL Volume 5497.0435 GEPOL Surface-area 2338.4266 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 2.770887 1.0 2.000000 0.770887 -0.178050600 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5010 GEPOL Volume 5494.7611 GEPOL Surface-area 2336.6809 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 2.9s 2.756306 1.0 2.000000 0.756306 -0.178085873 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5018 GEPOL Volume 5499.8532 GEPOL Surface-area 2338.8255 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 2.9s 2.750491 1.0 2.000000 0.750491 -0.178093818 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5008 GEPOL Volume 5497.8983 GEPOL Surface-area 2335.9310 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 2.750318 1.0 2.000000 0.750318 -0.178300673 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5010 GEPOL Volume 5497.0084 GEPOL Surface-area 2334.4190 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 2.747365 1.0 2.000000 0.747365 -0.178268533 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5012 GEPOL Volume 5497.6130 GEPOL Surface-area 2333.9668 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.4s) Overall time for CPCM initialization 3.2s 2.744237 1.0 2.000000 0.744237 -0.178276752 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5009 GEPOL Volume 5498.1264 GEPOL Surface-area 2333.2034 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 2.740718 1.0 2.000000 0.740718 -0.178310215 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5011 GEPOL Volume 5498.3442 GEPOL Surface-area 2333.0710 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 2.740047 1.0 2.000000 0.740047 -0.178329129 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5014 GEPOL Volume 5497.9159 GEPOL Surface-area 2332.6518 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 2.740463 1.0 2.000000 0.740463 -0.178358710 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5010 GEPOL Volume 5497.3678 GEPOL Surface-area 2332.5441 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 2.743063 1.0 2.000000 0.743063 -0.178367472 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5006 GEPOL Volume 5497.0303 GEPOL Surface-area 2332.6351 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 2.746333 1.0 2.000000 0.746333 -0.178361956 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5010 GEPOL Volume 5497.0581 GEPOL Surface-area 2332.8589 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 2.750870 1.0 2.000000 0.750870 -0.178347219 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5012 GEPOL Volume 5497.3584 GEPOL Surface-area 2333.1898 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 2.757585 1.0 2.000000 0.757585 -0.178329261 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5008 GEPOL Volume 5497.9770 GEPOL Surface-area 2333.5010 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 2.767865 1.0 2.000000 0.767865 -0.178310651 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5016 GEPOL Volume 5498.7150 GEPOL Surface-area 2333.6582 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 2.780794 1.0 2.000000 0.780794 -0.178300992 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5014 GEPOL Volume 5499.2823 GEPOL Surface-area 2333.4245 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 2.792294 1.0 2.000000 0.792294 -0.178305601 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5019 GEPOL Volume 5499.3863 GEPOL Surface-area 2332.9061 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.4s 2.798152 1.0 2.000000 0.798152 -0.178321812 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5018 GEPOL Volume 5499.2278 GEPOL Surface-area 2332.3722 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 2.800011 1.0 2.000000 0.800011 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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