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:2.1491,-3.853,-.8235;3.6481,-1.6792,-.3437;2.2779,-1.4272,-1.9776;-4.033,.8583,-.8227;1.6041,-1.3044,.1375;.7817,1.9775,.2599;-4.0893,-1.2079,.412;-4.4447,.283,.3953;-2.573,-1.326,.3115;-4.8095,-1.9287,-.7288;-4.6037,-1.7875,1.7337;-1.763,-1.0206,1.4073;-1.9298,-1.6533,-.8765;-3.9389,2.2621,-.7907;-.3831,-1.047,1.3225;-.5441,-1.6693,-.9932;.222,-1.3662,.1175;-2.7529,2.7442,.0077;-1.4964,2.1946,-.231;-2.8925,3.7252,.9819;-.4011,2.6134,.5078;-1.7876,4.1432,1.7127;-.5377,3.5871,1.4922;2.4012,-1.9122,-.7361;1.9724,2.6408,.366;3.0307,1.9516,.9417;2.1533,3.9246,-.1356;4.2803,2.5504,1.0109;3.4055,4.5156,-.0475;4.4731,3.8352,.523;-5.53,.4047,.5269;-3.9626,.7758,1.25;-4.5663,-2.9929,-.7382;-5.8894,-1.8418,-.5952;-4.5766,-1.5264,-1.714;-4.3237,-2.8369,1.8371;-5.6931,-1.7316,1.7719;-4.2261,-1.2548,2.6072;-2.2034,-.7447,2.3564;-2.5003,-1.8967,-1.7615;-3.842,2.5843,-1.8308;-4.8586,2.718,-.4012;.2226,-.8054,2.1868;-.1158,-1.9005,-1.9575;-1.3627,1.4308,-.9889;-3.8665,4.1564,1.1793;-1.9021,4.8996,2.4785;.3098,3.9069,2.085;2.8777,.9531,1.3304;1.3329,4.4612,-.5958;5.1043,2.0076,1.4557;3.5456,5.5156,-.4374;5.4476,4.3017,.5826; 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 3559.4441975546 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 5.235e-06 Time for diagonalization 0.813 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.786 sec Total time needed 1.620 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:2.1491,-3.853,-.8235;3.6481,-1.6792,-.3436;2.2779,-1.4272,-1.9776;-4.033,.8583,-.8227;1.6041,-1.3044,.1375;.7817,1.9775,.2599;-4.0893,-1.2079,.412;-4.4447,.283,.3953;-2.573,-1.326,.3115;-4.8095,-1.9287,-.7288;-4.6037,-1.7875,1.7337;-1.763,-1.0206,1.4073;-1.9298,-1.6533,-.8765;-3.9389,2.2621,-.7907;-.3831,-1.047,1.3225;-.5441,-1.6693,-.9932;.222,-1.3662,.1175;-2.7529,2.7442,.0077;-1.4964,2.1946,-.231;-2.8925,3.7252,.9818;-.4011,2.6134,.5078;-1.7876,4.1432,1.7127;-.5377,3.5871,1.4922;2.4012,-1.9122,-.7361;1.9724,2.6408,.366;3.0307,1.9516,.9417;2.1533,3.9246,-.1356;4.2803,2.5504,1.0109;3.4055,4.5156,-.0475;4.4731,3.8352,.523;-5.53,.4047,.5269;-3.9626,.7758,1.25;-4.5663,-2.9929,-.7382;-5.8894,-1.8418,-.5952;-4.5766,-1.5264,-1.714;-4.3237,-2.8369,1.8371;-5.6931,-1.7316,1.7719;-4.2261,-1.2548,2.6072;-2.2034,-.7447,2.3564;-2.5003,-1.8967,-1.7615;-3.842,2.5843,-1.8308;-4.8586,2.718,-.4012;.2226,-.8054,2.1868;-.1158,-1.9005,-1.9575;-1.3627,1.4308,-.9889;-3.8665,4.1564,1.1793;-1.9021,4.8996,2.4785;.3098,3.9069,2.085;2.8777,.9531,1.3304;1.3329,4.4612,-.5958;5.1043,2.0076,1.4557;3.5456,5.5156,-.4374;5.4476,4.3017,.5826; 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:2.1491,-3.853,-.8235;3.6481,-1.6792,-.3437;2.2779,-1.4272,-1.9776;-4.033,.8583,-.8227;1.6041,-1.3044,.1375;.7817,1.9775,.2599;-4.0893,-1.2079,.412;-4.4447,.283,.3953;-2.573,-1.326,.3115;-4.8095,-1.9287,-.7288;-4.6037,-1.7875,1.7337;-1.763,-1.0206,1.4073;-1.9298,-1.6533,-.8765;-3.9389,2.2621,-.7907;-.3831,-1.047,1.3225;-.5441,-1.6693,-.9932;.222,-1.3662,.1175;-2.7529,2.7442,.0077;-1.4964,2.1946,-.231;-2.8925,3.7252,.9819;-.4011,2.6134,.5078;-1.7876,4.1432,1.7127;-.5377,3.5871,1.4922;2.4012,-1.9122,-.7361;1.9724,2.6408,.366;3.0307,1.9516,.9417;2.1533,3.9246,-.1356;4.2803,2.5504,1.0109;3.4055,4.5156,-.0475;4.4731,3.8352,.523;-5.53,.4047,.5269;-3.9626,.7758,1.25;-4.5663,-2.9929,-.7382;-5.8894,-1.8418,-.5952;-4.5766,-1.5264,-1.714;-4.3237,-2.8369,1.8371;-5.6931,-1.7316,1.7719;-4.2261,-1.2548,2.6072;-2.2034,-.7447,2.3564;-2.5003,-1.8967,-1.7615;-3.842,2.5843,-1.8308;-4.8586,2.718,-.4012;.2226,-.8054,2.1868;-.1158,-1.9005,-1.9575;-1.3627,1.4308,-.9889;-3.8665,4.1564,1.1793;-1.9021,4.8996,2.4785;.3098,3.9069,2.085;2.8777,.9531,1.3304;1.3329,4.4612,-.5958;5.1043,2.0076,1.4557;3.5456,5.5156,-.4374;5.4476,4.3017,.5826; 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 3020 GEPOL Volume 3266.7438 GEPOL Surface-area 1720.4927 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -3928.11480921 3559.44419755 -7487.55900677 -12516.90062700 5029.34162023 -0.02237143 -7846.89866496 3918.78385575 2.00238108 122.000219293505 122.000219293505 244.000438587009 -198.381691973761 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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156.1876 156.6646 156.7365 156.8689 157.2027 157.3846 157.5200 157.9871 158.3303 158.5323 159.2107 159.6058 159.6856 159.8467 160.0957 160.2149 160.7991 161.5575 161.7752 162.6900 162.7845 163.1216 164.3034 164.9792 165.6299 166.2659 166.7253 167.1331 169.0119 170.6438 171.2726 172.3212 172.7881 173.0628 174.1939 175.2889 175.9515 177.4183 177.9482 178.2215 181.0268 183.9730 185.6477 186.1782 187.3784 188.3036 188.3685 188.4984 188.5951 188.8312 188.9479 189.3910 190.0415 190.1816 190.9545 191.2654 192.2050 192.6628 194.5840 195.8877 196.3287 196.4185 197.9448 200.2193 201.3596 203.2097 203.9528 204.4938 205.1138 206.6216 206.9705 207.4315 208.3401 209.5832 228.2501 230.0155 232.0901 232.7416 239.8205 241.8850 244.8026 245.2771 247.0974 247.7469 618.6772 621.0807 623.2949 625.1363 628.7731 631.7554 632.1002 633.7426 634.2301 634.4069 635.0292 635.3079 636.2151 636.6858 636.9300 637.7722 639.1549 640.7815 642.6473 648.5004 651.0994 657.3615 657.5785 658.1468 1211.1185 1211.8374 1216.5276 1557.9963 1559.4527 -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 -0.079930 -0.151164 -0.158697 -0.366781 -0.256760 -0.313922 0.388655 -0.111933 -0.030459 -0.355720 -0.338840 -0.161467 -0.257365 0.066934 -0.268522 -0.122196 0.255971 0.050641 -0.330261 -0.197706 0.295599 -0.126512 -0.222858 0.430223 0.305431 -0.268214 -0.209478 -0.117210 -0.138860 -0.186813 0.105575 0.108885 0.115086 0.102041 0.093879 0.110686 0.102705 0.100907 0.142262 0.140652 0.107444 0.095269 0.147158 0.143116 0.139737 0.140192 0.157656 0.156710 0.142010 0.154525 0.156926 0.158104 0.156688 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 35.0799 9.1512 9.1587 8.3668 8.2568 8.3139 5.6113 6.1119 6.0305 6.3557 6.3388 6.1615 6.2574 5.9331 6.2685 6.1222 5.7440 5.9494 6.3303 6.1977 5.7044 6.1265 6.2229 5.5698 5.6946 6.2682 6.2095 6.1172 6.1389 6.1868 0.8944 0.8911 0.8849 0.8980 0.9061 0.8893 0.8973 0.8991 0.8577 0.8593 0.8926 0.9047 0.8528 0.8569 0.8603 0.8598 0.8423 0.8433 0.8580 0.8455 0.8431 0.8419 0.8433 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 -0.0799 -0.1512 -0.1587 -0.3668 -0.2568 -0.3139 0.3887 -0.1119 -0.0305 -0.3557 -0.3388 -0.1615 -0.2574 0.0669 -0.2685 -0.1222 0.2560 0.0506 -0.3303 -0.1977 0.2956 -0.1265 -0.2229 0.4302 0.3054 -0.2682 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49 27 29 27 50 28 29 28 51 29 52 -0.031960804 -3928.146770016983 -63.81874 62.28140 -1.53734 58.17833 -57.13514 1.04318 19.79269 -18.88958 0.90311 2.06574 5.25068