Orca 5.0.4 RELEASE 1 2 3 4 5 15s10p3d1f 12s7p2d1f 12s7p2d1f 12s7p2d1f 5s1p 6s6p2d1f 6s4p2d1f 6s4p2d1f 6s4p2d1f 3s1p 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 S S N N O O C C C S C C C C C N N C N C C N C C H H H H H H H H H H H H H H 1 1 2 2 3 3 4 4 4 1 4 4 4 4 4 2 2 4 2 4 4 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 368.3730999999999 AuxInfo=1/0/N:9,8,12,11,7,13,23,15,21,14,24,18,20,4,3,17,19,16,22,6,5,2,1,10/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4,20.1,21.1,22.1,23.1/rA:38nS1S1N4N4O1O1CC3C3SC3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7s9;s10s11;s7;s6s13;s4s13;s14;s15;s2s16s17;;s1s19;s3s19;s20;s7s21;s5s22s23;s3;s3;s4;s4;s7;s8;s9;s22;s19;s17;s16;s4;s3;s12;/rC:3.6223,-1.9336,-4.2041;-5.5684,.5834,-1.2638;.3279,-3.8914,-1.0021;-.9516,1.5185,.3735;1.1715,.8172,-1.0044;-2.2151,-2.9468,-.78;-.1711,-1.398,.3975;1.945,.1081,3.1515;1.7324,-.3799,1.8365;.5917,.0688,3.9562;.4432,-.7598,1.6119;-.512,-.5385,3.0305;-1.4915,-.8163,-.0449;-2.4471,-1.7521,-.5948;-1.8612,.48,-.0232;-3.6738,-1.2411,-.929;-3.0893,.8997,-.4017;-4.0631,.0587,-.8483;1.8546,-2.8122,-2.4426;2.5525,-1.7639,-2.964;1.0122,-2.6857,-1.3957;2.2694,-.5726,-2.3746;.7714,-1.5144,-.7701;1.3865,-.3455,-1.3507;.4299,-4.6426,-1.6912;-.703,-3.6638,-.8898;-.0086,1.3143,-.0987;-1.2703,2.4472,.0788;-.4286,-2.4118,.7131;2.9,.465,3.5141;2.517,-.4461,1.0942;2.7228,.2484,-2.7624;1.9981,-3.7208,-2.8724;-3.3262,1.8854,-.3446;-4.3552,-1.9024,-1.2863;-.8131,1.5396,1.3915;.6852,-4.2437,-.1047;-1.5605,-.6679,3.3951; 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 5492 RIJ-COSX (HFX calculated with COS-X)) on IntName 3j-f-cation_water HFTyp RHF Charge 2 Mult 1 NEL 196 Dim 942 ENuc 2599.2665363548 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 40 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 1 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 Smallest eigenvalue 3.454e-08 Time for diagonalization 0.126 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.098 sec Total time needed 0.227 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 5492 RIJ-COSX (HFX calculated with COS-X)) on IntName 3j-f-cation_water HFTyp RHF Charge 2 Mult 1 NEL 196 Dim 942 ENuc 2600.0307799941 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 40 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 1 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 Smallest eigenvalue 3.337e-08 Time for diagonalization 0.131 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.114 sec Total time needed 0.248 sec PBE0 ma-def2-TZVP AutoAux D4 VeryTightSCF TightOPT %basis PCDTrimAuxJ Coulomb PCDTrimAuxC Coulomb PCDTrimAuxJK Coulomb PCDThresh -1 end 2 1 pal nproc 12 end %maxcore 10000 %scf DirectResetFreq 1 DIISMaxEq 40 cpcm SMD true SMDSolvent "water" geom EnforceStrictConvergence true 368.3730999999999 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AuxInfo=1/0/N:9,8,12,11,7,13,23,15,21,14,24,18,20,4,3,17,19,16,22,6,5,2,1,10/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4,20.1,21.1,22.1,23.1/rA:38nS1S1N4N4O1O1CC3C3SC3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7s9;s10s11;s7;s6s13;s4s13;s14;s15;s2s16s17;;s1s19;s3s19;s20;s7s21;s5s22s23;s3;s3;s4;s4;s7;s8;s9;s22;s19;s17;s16;s4;s3;s12;/rC:3.6355,-1.8514,-4.1478;-5.6331,.4811,-1.2687;.3143,-3.855,-1.0018;-1.0356,1.5436,.3305;1.2115,.8422,-.8734;-2.2213,-2.9771,-.7045;-.1968,-1.3675,.4284;2.0844,-.0817,3.1158;1.804,-.5935,1.885;.6627,.2449,3.9946;.4089,-.7202,1.6517;-.3311,-.3026,2.7245;-1.5241,-.817,-.0267;-2.4689,-1.7804,-.5476;-1.9172,.4725,-.0433;-3.7062,-1.3017,-.8888;-3.1557,.8597,-.4271;-4.1174,-.0076,-.8443;1.85,-2.7542,-2.417;2.5614,-1.7013,-2.9077;.9946,-2.6422,-1.3774;2.2926,-.522,-2.2876;.7503,-1.4814,-.7358;1.4016,-.3098,-1.2674;.3994,-4.5885,-1.7113;-.7163,-3.6306,-.858;-.0667,1.3323,-.0726;-1.3504,2.4492,-.0324;-.4343,-2.3827,.7561;3.0544,.1247,3.5448;2.5726,-.8753,1.1771;2.7661,.3005,-2.6467;1.9896,-3.6543,-2.8655;-3.4103,1.8422,-.3994;-4.3768,-1.9855,-1.2234;-.9529,1.6175,1.3526;.6917,-4.23,-.1222;-1.407,-.3131,2.8378; -2175.94460015 2599.26653635 -4775.21113650 -8104.15063992 3328.93950342 -0.38103551 -4345.52775194 2169.58315179 2.00293211 98.000046447805 98.000046447805 196.000092895611 -152.023836854554 -6.953021982537 -158.976858837092 Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S N O C H 2.4900 1.8900 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1967 GEPOL Volume 2702.5819 GEPOL Surface-area 1364.6842 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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