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:2.9028,-2.9208,-1.4741;2.2939,-3.7583,.9904;3.9817,-2.4209,.9303;-3.637,.9597,-.887;2.0253,-1.561,.7892;.2985,2.9888,1.6858;-3.5961,-1.3729,-.2091;-4.1024,.0462,.0805;-2.0944,-1.4503,.0488;-3.9202,-1.7829,-1.6496;-4.3839,-2.2948,.7243;-1.5786,-2.0656,1.1883;-1.1794,-.8756,-.8377;-4.0061,2.2899,-.6277;-.2139,-2.1288,1.4331;.1866,-.9119,-.603;.6566,-1.5578,.5263;-3.1477,2.9698,.41;-1.8114,2.6158,.563;-3.6768,4.0039,1.1754;-1.0126,3.3179,1.4549;-2.8709,4.6902,2.0719;-1.5321,4.3588,2.212;2.7592,-2.6253,.456;1.1406,2.6123,.6731;1.019,3.0707,-.6337;2.1945,1.7816,1.0329;1.9543,2.6733,-1.5795;3.1301,1.4072,.0802;3.0112,1.8425,-1.2324;-5.2016,.0368,.076;-3.7867,.3422,1.0901;-4.9929,-1.6966,-1.8329;-3.411,-1.1817,-2.4008;-3.6396,-2.8237,-1.8185;-4.0423,-3.3278,.6478;-5.4399,-2.2774,.4523;-4.3149,-1.9928,1.7707;-2.2366,-2.5171,1.9168;-1.5194,-.3793,-1.7354;-3.9055,2.8283,-1.5742;-5.0624,2.36,-.3384;.1527,-2.6064,2.332;.8677,-.4347,-1.2957;-1.3961,1.7981,-.013;-4.721,4.2723,1.0706;-3.2858,5.4929,2.6672;-.898,4.8929,2.9079;.2132,3.7322,-.923;2.2818,1.4364,2.0555;1.8548,3.0277,-2.5971;3.9486,.7602,.3668;3.736,1.5405,-1.9764; 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 3582.5341619633 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 5.106e-06 Time for diagonalization 0.401 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.362 sec Total time needed 0.772 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:2.9028,-2.9208,-1.4741;2.2939,-3.7583,.9904;3.9817,-2.4209,.9303;-3.637,.9597,-.887;2.0253,-1.561,.7892;.2985,2.9888,1.6858;-3.5961,-1.3729,-.2091;-4.1024,.0462,.0805;-2.0944,-1.4503,.0488;-3.9202,-1.7829,-1.6496;-4.3839,-2.2948,.7243;-1.5786,-2.0656,1.1883;-1.1794,-.8756,-.8377;-4.0061,2.2899,-.6277;-.2139,-2.1288,1.4331;.1866,-.9119,-.603;.6566,-1.5578,.5263;-3.1477,2.9698,.41;-1.8114,2.6158,.563;-3.6768,4.0039,1.1754;-1.0126,3.3179,1.4549;-2.8709,4.6902,2.0719;-1.5321,4.3588,2.212;2.7592,-2.6253,.456;1.1406,2.6123,.6731;1.019,3.0707,-.6337;2.1945,1.7816,1.0329;1.9543,2.6733,-1.5795;3.1301,1.4072,.0802;3.0112,1.8425,-1.2324;-5.2016,.0368,.076;-3.7867,.3422,1.0901;-4.9929,-1.6966,-1.8329;-3.411,-1.1817,-2.4008;-3.6396,-2.8237,-1.8185;-4.0423,-3.3278,.6478;-5.4399,-2.2774,.4523;-4.3149,-1.9928,1.7707;-2.2366,-2.5171,1.9168;-1.5194,-.3793,-1.7354;-3.9055,2.8283,-1.5742;-5.0624,2.36,-.3384;.1527,-2.6064,2.332;.8677,-.4347,-1.2957;-1.3961,1.7981,-.013;-4.721,4.2723,1.0706;-3.2858,5.4929,2.6672;-.898,4.8929,2.9079;.2132,3.7322,-.923;2.2818,1.4364,2.0555;1.8548,3.0277,-2.5971;3.9486,.7602,.3668;3.736,1.5405,-1.9764; 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:2.9028,-2.9208,-1.4741;2.2939,-3.7583,.9904;3.9817,-2.4209,.9303;-3.637,.9597,-.887;2.0253,-1.561,.7892;.2985,2.9888,1.6858;-3.5961,-1.3729,-.2091;-4.1024,.0462,.0805;-2.0944,-1.4503,.0488;-3.9202,-1.7829,-1.6496;-4.3839,-2.2948,.7243;-1.5786,-2.0656,1.1883;-1.1794,-.8756,-.8377;-4.0061,2.2899,-.6277;-.2139,-2.1288,1.4331;.1866,-.9119,-.603;.6566,-1.5578,.5263;-3.1477,2.9698,.41;-1.8114,2.6158,.563;-3.6768,4.0039,1.1754;-1.0126,3.3179,1.4549;-2.8709,4.6902,2.0719;-1.5321,4.3588,2.212;2.7592,-2.6253,.456;1.1406,2.6123,.6731;1.019,3.0707,-.6337;2.1945,1.7816,1.0329;1.9543,2.6733,-1.5795;3.1301,1.4072,.0802;3.0112,1.8425,-1.2324;-5.2016,.0368,.076;-3.7867,.3422,1.0901;-4.9929,-1.6966,-1.8329;-3.411,-1.1817,-2.4008;-3.6396,-2.8237,-1.8185;-4.0423,-3.3278,.6478;-5.4399,-2.2774,.4523;-4.3149,-1.9928,1.7707;-2.2366,-2.5171,1.9168;-1.5194,-.3793,-1.7354;-3.9055,2.8283,-1.5742;-5.0624,2.36,-.3384;.1527,-2.6064,2.332;.8677,-.4347,-1.2957;-1.3961,1.7981,-.013;-4.721,4.2723,1.0706;-3.2858,5.4929,2.6672;-.898,4.8929,2.9079;.2132,3.7322,-.923;2.2818,1.4364,2.0555;1.8548,3.0277,-2.5971;3.9486,.7602,.3668;3.736,1.5405,-1.9764; 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 3013 GEPOL Volume 3239.5892 GEPOL Surface-area 1682.3357 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -3928.09885089 3582.53416196 -7510.63301285 -12562.82082808 5052.18781523 -0.02451423 -7846.87637150 3918.77752061 2.00237863 121.999882975007 121.999882975007 243.999765950014 -198.380674314975 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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156.1957 156.4956 156.7422 156.9587 157.4309 157.5430 157.6748 158.1718 158.2868 158.6168 159.0731 159.3659 159.7290 159.9537 160.3303 160.7018 160.8806 161.3236 161.8203 162.5288 162.5773 163.2160 163.5292 164.1534 165.9212 166.6923 168.8346 169.2021 170.3724 170.6015 170.8096 171.7095 171.9411 172.8495 173.0238 174.4902 175.8624 177.0940 177.7430 178.7083 180.8150 183.4962 185.5200 186.2518 186.8781 187.6887 188.3174 188.4380 188.5803 188.6224 188.9971 189.4315 189.7853 190.0562 191.3579 191.6524 192.2885 194.3447 194.7722 194.9269 195.9372 196.1178 197.9036 199.7839 200.2863 201.7775 202.6564 204.3445 204.8644 206.9245 207.0103 207.3047 208.1203 210.3482 228.1909 229.7964 231.4710 232.6456 239.9078 241.8343 245.0013 245.1770 247.0126 247.7006 619.3198 621.8892 622.1049 625.3863 628.3002 631.2677 632.1960 633.4467 634.3317 634.7203 635.4673 635.8459 636.1023 636.2852 637.1755 637.4433 639.0602 640.2565 642.0454 648.7791 651.2618 657.2676 657.3686 658.3330 1210.8644 1212.1835 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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 35.0826 9.1563 9.1514 8.3884 8.2783 8.3383 5.5764 6.0862 6.0591 6.3587 6.3625 6.1887 6.2222 5.9289 6.1614 6.1835 5.8144 5.9707 6.2559 6.2396 5.6836 6.1115 6.2722 5.5610 5.6493 6.2276 6.2883 6.1331 6.1012 6.2069 0.8908 0.8859 0.8962 0.9006 0.8916 0.8851 0.8945 0.8960 0.8504 0.8603 0.8921 0.8996 0.8469 0.8432 0.8481 0.8565 0.8392 0.8531 0.8426 0.8561 0.8384 0.8504 0.8445 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 -0.0826 -0.1563 -0.1514 -0.3884 -0.2783 -0.3383 0.4236 -0.0862 -0.0591 -0.3587 -0.3625 -0.1887 -0.2222 0.0711 -0.1614 -0.1835 0.1856 0.0293 -0.2559 -0.2396 0.3164 -0.1115 -0.2722 0.4390 0.3507 -0.2276 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27 50 28 29 28 51 29 52 -0.032833106 -3928.131683992816 -74.98798 72.73832 -2.24965 46.47522 -46.04598 0.42924 12.15272 -12.31403 -0.16131 2.29591 5.83574