Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 50 51 52 Br F F O O O C 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 H H H H 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.9098,-1.4596,2.0702;3.3241,-1.6991,-.1956;3.4585,-3.4224,1.0705;-3.4465,.1484,.5761;1.6734,-3.1864,-.092;.9317,2.7776,.7525;-3.428,-1.0537,-1.5013;-3.5846,.3078,-.8194;-2.0699,-1.6358,-1.1279;-3.5061,-.8271,-3.0151;-4.5889,-1.961,-1.0959;-.9025,-.9604,-1.4886;-1.9293,-2.8223,-.4146;-3.7262,1.3109,1.3149;.3571,-1.4322,-1.1556;-.6783,-3.3114,-.0634;.4523,-2.6104,-.4332;-2.6835,2.3922,1.1786;-1.342,2.0725,.9988;-3.0566,3.7297,1.2735;-.4022,3.0875,.9057;-2.1034,4.7342,1.2;-.7658,4.4205,1.0038;2.6112,-2.5187,.5874;1.3654,2.2906,-.4508;2.6482,1.7532,-.4673;.6092,2.3432,-1.6155;3.1734,1.271,-1.655;1.1479,1.8464,-2.7963;2.4262,1.309,-2.8265;-2.8388,1.0125,-1.2102;-4.5737,.7219,-1.0606;-2.7335,-.1471,-3.3755;-3.399,-1.77,-3.5525;-4.473,-.3983,-3.2855;-5.5323,-1.496,-1.3871;-4.6337,-2.1463,-.0228;-4.534,-2.928,-1.5983;-.9615,-.0361,-2.0488;-2.7974,-3.3901,-.1104;-4.7093,1.7198,1.0477;-3.7876,1.0002,2.3612;1.232,-.8812,-1.4746;-.5894,-4.2326,.4976;-1.0225,1.0392,.925;-4.1008,3.9866,1.4053;-2.4038,5.7708,1.278;-.0168,5.1982,.9287;3.228,1.7175,.4461;-.3887,2.7619,-1.6211;4.1736,.8581,-1.6619;.5531,1.8852,-3.6997;2.8366,.9237,-3.7501; 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 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3674.6380563763 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 4.628e-06 Time for diagonalization 0.397 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.358 sec Total time needed 0.764 sec 35 9 9 8 8 8 6 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 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.9098,-1.4596,2.0702;3.3241,-1.6991,-.1956;3.4585,-3.4224,1.0705;-3.4465,.1484,.5761;1.6734,-3.1864,-.092;.9317,2.7776,.7525;-3.428,-1.0537,-1.5013;-3.5846,.3078,-.8194;-2.0699,-1.6358,-1.1279;-3.5061,-.8271,-3.0151;-4.5889,-1.961,-1.0959;-.9025,-.9604,-1.4886;-1.9293,-2.8223,-.4146;-3.7262,1.3109,1.3149;.3571,-1.4322,-1.1556;-.6783,-3.3114,-.0634;.4523,-2.6104,-.4332;-2.6835,2.3922,1.1786;-1.342,2.0725,.9988;-3.0566,3.7297,1.2735;-.4022,3.0875,.9057;-2.1034,4.7342,1.2;-.7658,4.4205,1.0038;2.6112,-2.5187,.5874;1.3654,2.2906,-.4508;2.6482,1.7532,-.4673;.6092,2.3432,-1.6155;3.1734,1.271,-1.655;1.1479,1.8464,-2.7963;2.4262,1.309,-2.8265;-2.8388,1.0125,-1.2102;-4.5737,.7219,-1.0606;-2.7335,-.1471,-3.3755;-3.399,-1.77,-3.5525;-4.473,-.3983,-3.2855;-5.5323,-1.496,-1.3871;-4.6337,-2.1463,-.0228;-4.534,-2.928,-1.5983;-.9615,-.0361,-2.0488;-2.7974,-3.3901,-.1104;-4.7093,1.7198,1.0477;-3.7876,1.0002,2.3612;1.232,-.8812,-1.4746;-.5894,-4.2326,.4976;-1.0225,1.0392,.925;-4.1008,3.9866,1.4053;-2.4038,5.7708,1.278;-.0168,5.1982,.9287;3.228,1.7175,.4461;-.3887,2.7619,-1.6211;4.1736,.8581,-1.6619;.5531,1.8852,-3.6997;2.8366,.9237,-3.7501; 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" 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.9098,-1.4596,2.0702;3.3241,-1.6991,-.1956;3.4585,-3.4224,1.0705;-3.4465,.1484,.5761;1.6734,-3.1864,-.092;.9317,2.7776,.7525;-3.428,-1.0537,-1.5013;-3.5846,.3078,-.8194;-2.0699,-1.6358,-1.1279;-3.5061,-.8271,-3.0151;-4.5889,-1.961,-1.0959;-.9025,-.9604,-1.4886;-1.9293,-2.8223,-.4146;-3.7262,1.3109,1.3149;.3571,-1.4322,-1.1556;-.6783,-3.3114,-.0634;.4523,-2.6104,-.4332;-2.6835,2.3922,1.1786;-1.342,2.0725,.9988;-3.0566,3.7297,1.2735;-.4022,3.0875,.9057;-2.1034,4.7342,1.2;-.7658,4.4205,1.0038;2.6112,-2.5187,.5874;1.3654,2.2906,-.4508;2.6482,1.7532,-.4673;.6092,2.3432,-1.6155;3.1734,1.271,-1.655;1.1479,1.8464,-2.7963;2.4262,1.309,-2.8265;-2.8388,1.0125,-1.2102;-4.5737,.7219,-1.0606;-2.7335,-.1471,-3.3755;-3.399,-1.77,-3.5525;-4.473,-.3983,-3.2855;-5.5323,-1.496,-1.3871;-4.6337,-2.1463,-.0228;-4.534,-2.928,-1.5983;-.9615,-.0361,-2.0488;-2.7974,-3.3901,-.1104;-4.7093,1.7198,1.0477;-3.7876,1.0002,2.3612;1.232,-.8812,-1.4746;-.5894,-4.2326,.4976;-1.0225,1.0392,.925;-4.1008,3.9866,1.4053;-2.4038,5.7708,1.278;-.0168,5.1982,.9287;3.228,1.7175,.4461;-.3887,2.7619,-1.6211;4.1736,.8581,-1.6619;.5531,1.8852,-3.6997;2.8366,.9237,-3.7501; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 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 3029 GEPOL Volume 3227.1568 GEPOL Surface-area 1640.5891 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -3928.10134224 3674.63805638 -7602.73939861 -12746.90371143 5144.16431282 -0.02690896 -7846.86554521 3918.76420297 2.00238267 122.000113106746 122.000113106746 244.000226213491 -198.379928293403 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 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 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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156.1540 156.3798 156.7875 157.1994 157.4753 157.7169 157.9718 158.3303 158.6308 158.7644 159.2993 159.5710 159.9852 160.3286 160.7381 160.7979 161.0210 161.3117 161.6822 162.7203 163.0376 163.8799 164.5364 165.0967 165.6849 165.9452 166.2329 168.0993 168.4174 170.3141 171.1980 171.6809 172.9435 173.6052 173.7314 175.6114 176.1376 176.7729 177.6472 178.3049 181.4923 183.0450 184.6109 185.2470 186.9205 187.5985 188.3813 188.4081 188.6116 188.6803 188.9924 189.5146 189.8180 190.0859 191.3524 191.4009 191.5127 192.9844 194.7007 195.6437 195.8214 196.6067 197.6697 200.1085 200.8234 201.2128 202.1030 204.5468 204.6860 205.9737 206.8075 207.2223 207.9725 210.2251 228.1932 229.9677 231.8508 232.6018 239.7312 241.8237 244.6917 245.5423 247.6743 249.1573 620.4891 621.0725 623.3319 624.0183 628.2907 631.5997 632.5062 633.6729 634.0516 634.7796 635.1422 635.8562 635.9759 636.3421 637.1817 637.2347 638.7654 640.4113 642.2866 648.5480 651.5702 657.3539 657.5279 658.5135 1209.6151 1212.3409 1215.8422 1557.0103 1560.0846 -0.0000000 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 Br F F O O O C 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 H H H H -0.075529 -0.153709 -0.152823 -0.387939 -0.271805 -0.342274 0.394780 -0.082870 -0.034788 -0.337850 -0.370340 -0.268822 -0.190857 0.069458 -0.082614 -0.128147 0.087592 0.045095 -0.233739 -0.207943 0.253351 -0.132968 -0.212263 0.428101 0.358462 -0.270211 -0.245337 -0.112897 -0.154068 -0.188112 0.106564 0.115954 0.102942 0.109418 0.104962 0.104954 0.095646 0.109753 0.150678 0.146370 0.099707 0.109108 0.150978 0.149793 0.130372 0.144174 0.161113 0.148697 0.134909 0.154191 0.154494 0.160842 0.155448 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 Br F F O O O C 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 H H H H 35.0755 9.1537 9.1528 8.3879 8.2718 8.3423 5.6052 6.0829 6.0348 6.3379 6.3703 6.2688 6.1909 5.9305 6.0826 6.1281 5.9124 5.9549 6.2337 6.2079 5.7466 6.1330 6.2123 5.5719 5.6415 6.2702 6.2453 6.1129 6.1541 6.1881 0.8934 0.8840 0.8971 0.8906 0.8950 0.8950 0.9044 0.8902 0.8493 0.8536 0.9003 0.8909 0.8490 0.8502 0.8696 0.8558 0.8389 0.8513 0.8651 0.8458 0.8455 0.8392 0.8446 35.0000 9.0000 9.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0755 -0.1537 -0.1528 -0.3879 -0.2718 -0.3423 0.3948 -0.0829 -0.0348 -0.3379 -0.3703 -0.2688 -0.1909 0.0695 -0.0826 -0.1281 0.0876 0.0451 -0.2337 -0.2079 0.2534 -0.1330 -0.2123 0.4281 0.3585 -0.2702 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27 29 27 50 28 29 28 51 29 52 -0.034358935 -3928.135701169855 -62.63542 60.33487 -2.30056 29.69191 -28.74067 0.95124 -40.36798 39.22942 -1.13856 2.73747 6.95810