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:2.5746,-3.761,-.1905;2.8948,-1.6153,1.4028;4.0277,-1.5186,-.4176;-3.5834,.6713,1.3435;1.9414,-1.0779,-.5333;.1717,3.128,-1.125;-3.7435,-1.2228,-.1142;-4.1733,.224,.1453;-2.222,-1.2511,-.204;-4.3778,-1.6711,-1.4347;-4.2821,-2.1259,.9966;-1.5663,-.6981,-1.3061;-1.4254,-1.7531,.8183;-3.7841,2.0322,1.6141;-.186,-.6675,-1.3921;-.0367,-1.7191,.7644;.5747,-1.1827,-.3541;-3.0022,2.9554,.7116;-1.7425,2.5886,.246;-3.53,4.1933,.3613;-1.0256,3.4662,-.5555;-2.8005,5.0658,-.4328;-1.543,4.7095,-.893;2.8404,-1.8373,.0833;1.2401,2.6758,-.411;2.3218,2.2487,-1.1764;1.3166,2.6646,.9762;3.4742,1.803,-.5527;2.4765,2.2002,1.5858;3.5571,1.7663,.8337;-3.8754,.8537,-.7038;-5.2699,.2774,.2139;-4.0809,-2.6915,-1.6821;-5.4668,-1.654,-1.358;-4.1051,-1.0327,-2.2755;-3.9537,-1.8306,1.9927;-3.9854,-3.165,.8424;-5.3733,-2.0952,.9968;-2.1325,-.2741,-2.1252;-1.8731,-2.1838,1.7028;-4.8493,2.2964,1.5704;-3.4649,2.1864,2.6489;.2986,-.2437,-2.2626;.5176,-2.1043,1.6078;-1.3298,1.6187,.4965;-4.5183,4.4737,.7059;-3.2163,6.0277,-.7039;-.9725,5.3794,-1.524;2.2545,2.272,-2.2572;.4975,3.0137,1.5904;4.3101,1.4766,-1.1578;2.5286,2.1866,2.667;4.4547,1.4087,1.3204; 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 3610.6831725063 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 5.101e-06 Time for diagonalization 0.828 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.767 sec Total time needed 1.612 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:2.5746,-3.761,-.1905;2.8948,-1.6153,1.4028;4.0277,-1.5186,-.4176;-3.5834,.6713,1.3435;1.9414,-1.0779,-.5333;.1717,3.128,-1.125;-3.7435,-1.2228,-.1142;-4.1733,.224,.1453;-2.222,-1.2511,-.204;-4.3778,-1.6711,-1.4347;-4.2821,-2.1259,.9966;-1.5663,-.6981,-1.3061;-1.4254,-1.7531,.8183;-3.7841,2.0322,1.6141;-.186,-.6675,-1.3921;-.0367,-1.7191,.7644;.5747,-1.1827,-.3541;-3.0022,2.9554,.7116;-1.7425,2.5886,.246;-3.53,4.1933,.3613;-1.0256,3.4662,-.5555;-2.8005,5.0658,-.4328;-1.543,4.7095,-.893;2.8404,-1.8373,.0833;1.2401,2.6758,-.411;2.3218,2.2487,-1.1764;1.3166,2.6646,.9762;3.4742,1.803,-.5527;2.4765,2.2002,1.5858;3.5571,1.7663,.8337;-3.8754,.8537,-.7038;-5.2699,.2774,.2139;-4.0809,-2.6915,-1.6821;-5.4668,-1.654,-1.358;-4.1051,-1.0327,-2.2755;-3.9537,-1.8306,1.9927;-3.9854,-3.165,.8424;-5.3733,-2.0952,.9968;-2.1325,-.2741,-2.1252;-1.8731,-2.1838,1.7028;-4.8493,2.2964,1.5704;-3.4649,2.1864,2.6489;.2986,-.2437,-2.2626;.5176,-2.1043,1.6078;-1.3298,1.6187,.4965;-4.5183,4.4737,.7059;-3.2163,6.0277,-.7039;-.9725,5.3794,-1.524;2.2545,2.272,-2.2572;.4975,3.0137,1.5904;4.3101,1.4766,-1.1578;2.5286,2.1866,2.667;4.4547,1.4087,1.3204; 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 "1-OCTANOL" 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:2.5746,-3.761,-.1905;2.8948,-1.6153,1.4028;4.0277,-1.5186,-.4176;-3.5834,.6713,1.3435;1.9414,-1.0779,-.5333;.1717,3.128,-1.125;-3.7435,-1.2228,-.1142;-4.1733,.224,.1453;-2.222,-1.2511,-.204;-4.3778,-1.6711,-1.4347;-4.2821,-2.1259,.9966;-1.5663,-.6981,-1.3061;-1.4254,-1.7531,.8183;-3.7841,2.0322,1.6141;-.186,-.6675,-1.3921;-.0367,-1.7191,.7644;.5747,-1.1827,-.3541;-3.0022,2.9554,.7116;-1.7425,2.5886,.246;-3.53,4.1933,.3613;-1.0256,3.4662,-.5555;-2.8005,5.0658,-.4328;-1.543,4.7095,-.893;2.8404,-1.8373,.0833;1.2401,2.6758,-.411;2.3218,2.2487,-1.1764;1.3166,2.6646,.9762;3.4742,1.803,-.5527;2.4765,2.2002,1.5858;3.5571,1.7663,.8337;-3.8754,.8537,-.7038;-5.2699,.2774,.2139;-4.0809,-2.6915,-1.6821;-5.4668,-1.654,-1.358;-4.1051,-1.0327,-2.2755;-3.9537,-1.8306,1.9927;-3.9854,-3.165,.8424;-5.3733,-2.0952,.9968;-2.1325,-.2741,-2.1252;-1.8731,-2.1838,1.7028;-4.8493,2.2964,1.5704;-3.4649,2.1864,2.6489;.2986,-.2437,-2.2626;.5176,-2.1043,1.6078;-1.3298,1.6187,.4965;-4.5183,4.4737,.7059;-3.2163,6.0277,-.7039;-.9725,5.3794,-1.524;2.2545,2.272,-2.2572;.4975,3.0137,1.5904;4.3101,1.4766,-1.1578;2.5286,2.1866,2.667;4.4547,1.4087,1.3204; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2986 GEPOL Volume 3256.5331 GEPOL Surface-area 1692.3891 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.2s -3928.11381677 3610.68317251 -7538.79698927 -12619.11472089 5080.31773161 -0.02209000 -7846.90114579 3918.78732903 2.00237994 121.999850641876 121.999850641876 243.999701283753 -198.385088808192 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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156.1742 156.8581 156.9667 157.0888 157.2040 157.5036 157.8662 158.0562 158.4069 158.4405 159.1533 159.4457 159.8098 159.8932 160.2615 160.5992 160.7507 161.4931 161.8383 162.8651 163.0976 163.1618 164.1377 164.8052 165.5381 166.3038 166.5058 166.9904 169.0158 171.0078 171.2577 171.9630 172.8864 173.5321 174.8302 175.3870 176.2395 177.4496 178.0727 179.0177 181.8961 184.1418 185.6234 185.7129 187.5277 187.7239 188.3381 188.4177 188.5683 188.6539 189.0145 189.2253 189.4141 190.1026 191.0264 191.6002 192.1475 192.2625 194.6405 195.2148 196.1592 196.3081 198.0461 200.3033 201.4854 202.7591 204.0191 204.8314 205.3538 206.7074 207.3087 207.5807 208.4351 209.8144 228.3403 230.2312 232.1842 232.7900 239.9661 241.9999 245.0694 245.4907 247.2995 247.9849 619.0665 621.8228 623.1661 625.6205 628.7620 631.7424 632.5369 633.9541 634.4331 634.6808 635.0144 635.6677 636.2710 636.5025 637.1801 637.4882 639.3452 640.7638 642.1809 648.3864 651.2425 657.3766 657.6605 658.5405 1211.9628 1212.3547 1216.9169 1558.3868 1563.3927 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 -0.080560 -0.163358 -0.151339 -0.365470 -0.253466 -0.321840 0.389616 -0.106469 -0.052931 -0.335112 -0.360870 -0.198999 -0.216528 0.061640 -0.238337 -0.129389 0.244038 0.042142 -0.298405 -0.223457 0.346458 -0.109628 -0.259647 0.444056 0.347438 -0.284800 -0.222639 -0.115170 -0.145085 -0.202829 0.112169 0.108441 0.108940 0.103137 0.101269 0.093838 0.114751 0.102212 0.141398 0.143285 0.096054 0.105431 0.148421 0.141846 0.139959 0.139353 0.156900 0.142967 0.137486 0.157589 0.153597 0.156853 0.155041 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 35.0806 9.1634 9.1513 8.3655 8.2535 8.3218 5.6104 6.1065 6.0529 6.3351 6.3609 6.1990 6.2165 5.9384 6.2383 6.1294 5.7560 5.9579 6.2984 6.2235 5.6535 6.1096 6.2596 5.5559 5.6526 6.2848 6.2226 6.1152 6.1451 6.2028 0.8878 0.8916 0.8911 0.8969 0.8987 0.9062 0.8852 0.8978 0.8586 0.8567 0.9039 0.8946 0.8516 0.8582 0.8600 0.8606 0.8431 0.8570 0.8625 0.8424 0.8464 0.8431 0.8450 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 -0.0806 -0.1634 -0.1513 -0.3655 -0.2535 -0.3218 0.3896 -0.1065 -0.0529 -0.3351 -0.3609 -0.1990 -0.2165 0.0616 -0.2383 -0.1294 0.2440 0.0421 -0.2984 -0.2235 0.3465 -0.1096 -0.2596 0.4441 0.3474 -0.2848 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0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0675 1.0816 1.1419 0.9428 0.9921 0.8893 1.1761 0.9194 0.9692 0.9293 0.8756 0.9284 0.8990 0.9928 0.9777 1.3264 1.3703 0.9947 0.9875 0.9844 0.9882 1.0039 0.9921 1.4909 1.0035 1.5159 0.9728 0.8961 1.0328 0.9642 1.3470 1.0041 1.3760 0.9412 1.3695 1.3832 1.3380 0.9761 1.4293 0.9898 1.3907 1.4272 0.9815 0.9871 1.3118 1.3400 1.4242 1.0100 1.4134 0.9718 1.3502 0.9979 1.4116 0.9811 0.9981 0 23 1 23 2 23 3 7 3 13 4 16 4 23 5 20 5 24 6 7 6 8 6 9 6 10 7 30 7 31 8 11 8 12 9 32 9 33 9 34 10 35 10 36 10 37 11 14 11 38 12 15 12 39 13 17 13 40 13 41 14 16 14 42 15 16 15 43 17 18 17 19 18 20 18 44 19 21 19 45 20 22 21 22 21 46 22 47 24 25 24 26 25 27 25 48 26 28 26 49 27 29 27 50 28 29 28 51 29 52 -0.033680572 -3928.147497339465 -71.46692 69.41220 -2.05472 53.19861 -52.72826 0.47034 2.91632 -2.81761 0.09871 2.11017 5.36363