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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 4308 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 mab18+CO2-2e HFTyp UHF Charge 0 Mult 3 NEL 394 Dim 837 ENuc 8997.7176300047 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 100 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 300 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 1.956e-04 Time for diagonalization 0.257 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.193 sec Total time needed 0.454 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 4308 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 mab18+CO2-2e HFTyp UHF Charge 0 Mult 3 NEL 394 Dim 837 ENuc 8999.6879473618 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 300 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 1.955e-04 Time for diagonalization 0.178 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.120 sec Total time needed 0.303 sec PBE0 D4 DKH2 RIJCOSX DKH-def2-SV(P) def2-tzvp/c Opt Freq UNO UCO NormalPrint CPCM(acetonitrile) pal nprocs=16 end %maxcore 3000 %basis newgto Fe "DKH-def2-TZVP" end end 26 15 15 15 7 6 6 1 6 1 6 6 1 6 6 1 1 1 6 6 1 6 1 6 6 1 6 6 1 1 1 6 6 1 6 1 6 6 1 6 6 1 1 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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 O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5013 GEPOL Volume 5712.5117 GEPOL Surface-area 2319.8764 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.6s -4061.27922043 8997.71763000 -13058.99685043 -23514.09675822 10455.09990778 -0.03762397 -8189.05584389 4127.77662346 1.98389026 198.000385351851 196.000407195150 394.000792547001 -280.386140725316 -13.713820363566 -294.099961088882 2.180404 1.0 2.000000 0.180404 QR-MO GENERATION Dim = 837 Mult = 3 NEl = 394 N(DOMO) = 196 N(SOMO) = 2 N(VMO) = 639 -0.190982202 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5013 GEPOL Volume 5709.5623 GEPOL Surface-area 2317.8891 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.7s 2.180321 1.0 2.000000 0.180321 -0.190950622 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5009 GEPOL Volume 5706.2353 GEPOL Surface-area 2316.1300 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.6s 2.180317 1.0 2.000000 0.180317 -0.190931685 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5003 GEPOL Volume 5702.5826 GEPOL Surface-area 2313.9926 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.6s 2.180008 1.0 2.000000 0.180008 -0.190948906 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5009 GEPOL Volume 5699.7566 GEPOL Surface-area 2312.8372 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.6s 2.180409 1.0 2.000000 0.180409 -0.190951031 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 4994 GEPOL Volume 5699.3832 GEPOL Surface-area 2311.9617 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.7s 2.178229 1.0 2.000000 0.178229 -0.190748692 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5005 GEPOL Volume 5692.3787 GEPOL Surface-area 2307.8553 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.6s 2.179614 1.0 2.000000 0.179614 -0.191152423 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5027 GEPOL Volume 5700.5553 GEPOL Surface-area 2315.4768 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.7s 2.180154 1.0 2.000000 0.180154 -0.190728006 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5014 GEPOL Volume 5695.5996 GEPOL Surface-area 2312.6933 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.7s 2.180872 1.0 2.000000 0.180872 -0.190606450 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 4976 GEPOL Volume 5693.6730 GEPOL Surface-area 2306.5779 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.7s 2.178040 1.0 2.000000 0.178040 -0.191373518 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5000 GEPOL Volume 5696.6065 GEPOL Surface-area 2310.0817 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.7s 2.179455 1.0 2.000000 0.179455 -0.191044037 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5018 GEPOL Volume 5694.0142 GEPOL Surface-area 2316.0919 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.7s 2.182387 1.0 2.000000 0.182387 -0.190346870 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5010 GEPOL Volume 5696.7089 GEPOL Surface-area 2312.9577 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.7s 2.180283 1.0 2.000000 0.180283 -0.190753723 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 4986 GEPOL Volume 5693.2418 GEPOL Surface-area 2307.6657 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.7s 2.179250 1.0 2.000000 0.179250 -0.191288883 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 4993 GEPOL Volume 5695.4600 GEPOL Surface-area 2310.1020 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.6s 2.179869 1.0 2.000000 0.179869 -0.190941850 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5012 GEPOL Volume 5696.3437 GEPOL Surface-area 2312.4088 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.7s 2.180272 1.0 2.000000 0.180272 -0.190869966 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5005 GEPOL Volume 5695.7817 GEPOL Surface-area 2311.2289 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.6s 2.180037 1.0 2.000000 0.180037 -0.190928149 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 4983 GEPOL Volume 5694.8744 GEPOL Surface-area 2309.0427 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.6s 2.179710 1.0 2.000000 0.179710 -0.190863388 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 4999 GEPOL Volume 5695.8913 GEPOL Surface-area 2310.7171 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.6s 2.179925 1.0 2.000000 0.179925 -0.190960734 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5002 GEPOL Volume 5694.6617 GEPOL Surface-area 2310.4014 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.7s 2.180153 1.0 2.000000 0.180153 -0.190858419 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5001 GEPOL Volume 5695.4681 GEPOL Surface-area 2310.5953 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.6s 2.179974 1.0 2.000000 0.179974 -0.190922652 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 4999 GEPOL Volume 5695.4445 GEPOL Surface-area 2310.4098 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.6s 2.179972 1.0 2.000000 0.179972 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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