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:3.6355,-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; 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_dmso 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 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 3.337e-08 Time for diagonalization 0.125 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.099 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_dmso HFTyp RHF Charge 2 Mult 1 NEL 196 Dim 942 ENuc 2600.1776501492 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 3.308e-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 0.096 sec Total time needed 0.232 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 "DMSO" geom EnforceStrictConvergence true 368.3730999999999 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38.0624 38.1433 38.2667 38.5571 39.0184 39.2388 39.5535 39.6927 39.8425 39.9563 40.1459 40.4086 40.7652 40.8268 40.9806 41.1180 41.3995 41.5927 41.6480 41.7381 41.9591 42.0786 42.2723 42.3392 42.4596 42.6819 42.7567 42.8176 43.0198 43.0527 43.2121 43.3406 43.5869 43.6103 43.7896 44.0528 44.2223 44.3216 44.5658 44.6756 44.7825 44.9236 45.1171 45.2936 45.3466 45.4408 45.6025 45.6733 45.7247 45.7751 45.8402 45.9206 46.1285 46.2307 46.3886 46.4593 46.5420 46.5847 46.7591 46.8682 47.1230 47.1842 47.5266 47.6607 47.9149 47.9703 48.1329 48.2082 48.3647 48.5009 48.7522 48.9477 49.0161 49.0906 49.4424 49.6502 49.7874 50.0141 50.0966 50.2590 50.3844 50.6676 50.8415 50.9856 51.3447 51.4486 51.5563 51.7518 51.8568 51.9593 52.3425 52.5319 52.6175 52.8642 52.9129 53.1338 53.1542 53.3502 53.6338 53.6880 53.9258 54.2128 54.3533 54.6002 54.8457 54.9405 55.2536 55.4427 55.7067 55.8243 55.8529 56.0267 56.5589 56.7254 56.7650 57.0260 57.2734 57.2937 57.6676 57.8199 58.1264 58.5873 58.7166 58.7813 59.0251 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186.3501 187.0946 187.6530 195.5112 195.8102 197.4429 198.4756 244.3968 244.6955 244.8946 248.4242 248.5200 257.4231 259.3727 259.7321 260.1068 549.5933 549.9189 555.7853 607.7636 616.0313 621.7858 623.2926 624.5515 625.3444 627.4567 628.6935 632.0177 634.8567 636.0953 643.2012 643.8740 878.5435 880.4789 886.8051 887.3687 893.9883 894.1402 1205.2199 1207.0342 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:3.6433,-1.8584,-4.1368;-5.6264,.4905,-1.2883;.3128,-3.8558,-.9896;-1.0325,1.5387,.3471;1.1753,.8477,-.9061;-2.2153,-2.9705,-.726;-.1989,-1.3662,.4306;2.0901,-.072,3.109;1.8062,-.575,1.8752;.6724,.2211,4.0051;.4112,-.7216,1.654;-.3249,-.3284,2.7391;-1.5259,-.8147,-.0244;-2.4658,-1.7763,-.5604;-1.9198,.4756,-.0355;-3.6992,-1.2939,-.9081;-3.1543,.8641,-.4249;-4.1128,-.0001,-.8563;1.8548,-2.7588,-2.4052;2.5593,-1.7051,-2.9047;.9973,-2.6456,-1.3691;2.2728,-.5214,-2.3002;.7448,-1.481,-.7357;1.3814,-.3061,-1.2822;.3801,-4.5857,-1.7061;-.7147,-3.6255,-.836;-.0664,1.3233,-.0624;-1.3414,2.451,-.0065;-.4335,-2.3815,.7591;3.0612,.1452,3.5309;2.5737,-.8394,1.1594;2.7385,.2999,-2.6719;2.0071,-3.663,-2.8419;-3.4105,1.8463,-.3868;-4.3689,-1.9699,-1.2603;-.946,1.6089,1.3696;.697,-4.2491,-.1203;-1.3985,-.3634,2.8671; -2176.03453367 2600.03077999 -4776.06531366 -8105.89433515 3329.82902149 -0.37231894 -4345.69465691 2169.66012324 2.00293798 98.000053713599 98.000053713599 196.000107427198 -152.051812820011 -6.954752781654 -159.006565601665 Epsilon 46.8260 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S N O C H 2.4900 1.8900 2.2940 1.8500 1.2000 Solvent: DMSO Soln 1.4170 Soln25 1.4773 Sola 0.0000 Solb 0.8800 Solg 61.7800 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1769 GEPOL Volume 2912.7813 GEPOL Surface-area 1404.2650 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) 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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