Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 2 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:-3.8346,3.5835,-1.3357;-4.8155,2.181,1.1372;-3.9553,.2631,.6682;-5.4301,1.1367,-.6329;2.2339,1.7269,.2545;.4074,.4732,.5563;2.5626,-3.9077,.875;4.9149,2.4597,2.0268;-.0776,1.4446,-2.42;-.9924,2.2556,-1.5427;.4818,2.1272,-1.1892;-.2094,-.0562,-2.4924;.3131,2.0677,-3.7372;-2.0588,1.6217,-.7683;.9791,1.348,-.0446;-3.2919,2.0979,-.6373;2.9237,.9616,1.2433;-4.3709,1.4122,.1368;3.3977,-.3512,.6698;4.0419,1.8055,1.6644;2.7971,-1.5248,1.0986;4.3643,-.3771,-.3311;3.1406,-2.7259,.4929;4.7237,-1.5889,-.8979;4.1053,-2.7669,-.5008;1.2016,-3.9516,1.0666;.3161,-3.2313,.2723;.7354,-4.7935,2.0663;-1.0475,-3.3534,.5002;-.6317,-4.915,2.2727;-1.5282,-4.1914,1.4981;-1.2317,3.2397,-1.9273;1.0621,3.0197,-1.3897;.7392,-.4994,-2.7994;-.5092,-.5329,-1.563;-.9535,-.3164,-3.2466;-.4387,1.8498,-4.4971;.4109,3.1507,-3.6624;1.2663,1.6659,-4.0838;-1.8494,.6817,-.2783;2.297,.7952,2.1252;2.0549,-1.4978,1.8865;4.8373,.5371,-.6689;5.4783,-1.6189,-1.6722;4.3674,-3.71,-.9622;.6731,-2.5848,-.5199;1.4371,-5.3487,2.6761;-1.7367,-2.7891,-.1151;-.9933,-5.572,3.0531;-2.5928,-4.2826,1.6679; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1730 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1238 ENuc 3221.3968644760 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.780e-06 Time for diagonalization 0.360 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.307 sec Total time needed 0.674 sec 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:-3.8346,3.5835,-1.3357;-4.8155,2.181,1.1372;-3.9553,.2631,.6682;-5.4301,1.1367,-.6329;2.2339,1.7269,.2545;.4074,.4732,.5563;2.5626,-3.9077,.875;4.9149,2.4597,2.0268;-.0776,1.4446,-2.4199;-.9924,2.2556,-1.5427;.4818,2.1272,-1.1892;-.2094,-.0562,-2.4924;.3131,2.0677,-3.7372;-2.0588,1.6217,-.7683;.9791,1.348,-.0446;-3.2919,2.0979,-.6373;2.9237,.9616,1.2433;-4.3709,1.4122,.1368;3.3977,-.3512,.6698;4.0419,1.8055,1.6644;2.7971,-1.5248,1.0986;4.3643,-.3771,-.3311;3.1406,-2.7259,.4929;4.7237,-1.5889,-.8979;4.1053,-2.7669,-.5008;1.2016,-3.9516,1.0666;.3161,-3.2313,.2723;.7354,-4.7935,2.0663;-1.0475,-3.3534,.5002;-.6317,-4.915,2.2727;-1.5282,-4.1914,1.4981;-1.2317,3.2397,-1.9273;1.0621,3.0197,-1.3897;.7392,-.4994,-2.7994;-.5092,-.5329,-1.563;-.9535,-.3164,-3.2466;-.4387,1.8498,-4.4971;.4109,3.1507,-3.6624;1.2663,1.6659,-4.0839;-1.8494,.6817,-.2783;2.297,.7952,2.1252;2.0549,-1.4978,1.8865;4.8373,.5371,-.6689;5.4783,-1.6189,-1.6722;4.3674,-3.7099,-.9622;.6731,-2.5848,-.5199;1.4371,-5.3487,2.6761;-1.7367,-2.7891,-.1151;-.9933,-5.572,3.0531;-2.5928,-4.2826,1.6679; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:-3.8346,3.5835,-1.3357;-4.8155,2.181,1.1372;-3.9553,.2631,.6682;-5.4301,1.1367,-.6329;2.2339,1.7269,.2545;.4074,.4732,.5563;2.5626,-3.9077,.875;4.9149,2.4597,2.0268;-.0776,1.4446,-2.42;-.9924,2.2556,-1.5427;.4818,2.1272,-1.1892;-.2094,-.0562,-2.4924;.3131,2.0677,-3.7372;-2.0588,1.6217,-.7683;.9791,1.348,-.0446;-3.2919,2.0979,-.6373;2.9237,.9616,1.2433;-4.3709,1.4122,.1368;3.3977,-.3512,.6698;4.0419,1.8055,1.6644;2.7971,-1.5248,1.0986;4.3643,-.3771,-.3311;3.1406,-2.7259,.4929;4.7237,-1.5889,-.8979;4.1053,-2.7669,-.5008;1.2016,-3.9516,1.0666;.3161,-3.2313,.2723;.7354,-4.7935,2.0663;-1.0475,-3.3534,.5002;-.6317,-4.915,2.2727;-1.5282,-4.1914,1.4981;-1.2317,3.2397,-1.9273;1.0621,3.0197,-1.3897;.7392,-.4994,-2.7994;-.5092,-.5329,-1.563;-.9535,-.3164,-3.2466;-.4387,1.8498,-4.4971;.4109,3.1507,-3.6624;1.2663,1.6659,-4.0838;-1.8494,.6817,-.2783;2.297,.7952,2.1252;2.0549,-1.4978,1.8865;4.8373,.5371,-.6689;5.4783,-1.6189,-1.6722;4.3674,-3.71,-.9622;.6731,-2.5848,-.5199;1.4371,-5.3487,2.6761;-1.7367,-2.7891,-.1151;-.9933,-5.572,3.0531;-2.5928,-4.2826,1.6679; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 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 2926 GEPOL Volume 2979.6308 GEPOL Surface-area 1681.0750 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1928.17284645 3221.39686448 -5149.56971093 -9049.39790123 3899.82819031 -0.03635199 -3849.76941028 1921.59656383 2.00342230 116.000075056603 116.000075056603 232.000150113206 -157.111636773236 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 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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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46.8356 47.1219 47.2901 47.4610 47.5297 47.6337 47.6870 47.8890 48.2126 48.2984 48.4744 48.5575 48.8520 49.0027 49.0541 49.1992 49.3788 49.5508 49.7563 49.8782 49.9666 50.4571 50.5595 50.6634 50.7672 50.8232 51.0923 51.2276 51.3227 51.4655 51.7643 52.0296 52.1546 52.2660 52.3415 52.6147 52.7631 52.8122 53.0026 53.0381 53.1841 53.3078 53.4756 53.7392 54.0753 54.1394 54.4686 54.6215 54.8459 55.2053 55.3480 55.3960 55.7441 55.9307 56.0548 56.2472 56.4355 56.4904 56.6112 57.0561 57.1360 57.1733 57.2167 57.5104 57.6711 57.8037 57.9608 58.1701 58.5256 58.8526 59.0132 59.2575 59.3102 59.4482 59.5333 59.7950 59.8861 59.9853 60.2096 60.2734 60.4763 60.5210 60.9362 61.2326 61.4856 61.5366 61.7649 62.1971 62.3909 62.5039 62.8931 63.1316 63.4698 63.6178 63.7409 63.8777 63.9852 64.2531 64.3139 64.5548 64.6229 64.9251 65.0292 65.1520 65.2251 65.4194 65.6814 65.8766 65.9109 66.1360 66.1805 66.6186 66.6589 66.7775 66.9030 67.2461 67.3359 67.3796 67.5346 67.6591 67.9184 68.1092 68.2515 68.6078 68.6964 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