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 Br Br Br Br 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 H H H H H H H H H H H H H H H H H H H 1 1 1 1 2 2 2 3 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.6782,-.8556,-1.3798;3.0197,.5822,1.7037;.8983,-1.6573,2.2592;3.8645,-2.4425,1.6478;-2.5294,-.9653,.2776;-1.5209,1.0196,.0529;-5.5067,3.2483,-1.9059;-4.7068,-2.1368,2.4514;.2413,-.5639,-2.0244;.9605,-.413,-.7236;-.4443,-.9686,-.7305;2.0979,-1.2961,-.3017;.565,-1.7012,-2.9627;-.1555,.6998,-2.7479;-1.5185,-.1732,-.11;2.4564,-1.1932,1.191;-3.6613,-.333,.8782;-4.6264,.1442,-.1778;-4.2475,-1.3521,1.7503;-4.6447,1.4941,-.4999;-5.4263,-.7575,-.8712;-5.4451,1.9349,-1.5459;-6.249,-.296,-1.8863;-6.2536,1.0453,-2.2385;-4.3736,4.0185,-1.8947;-3.1409,3.5347,-2.319;-4.5159,5.3387,-1.4923;-2.0457,4.3864,-2.3232;-3.4139,6.1816,-1.5149;-2.174,5.7097,-1.9224;1.0412,.6167,-.3896;-.5461,-2.0403,-.6022;1.8744,-2.346,-.5111;-.307,-1.9309,-3.5776;1.3785,-1.4274,-3.6352;.8464,-2.6206,-2.4493;-.3115,1.545,-2.0816;.6342,.9781,-3.4479;-1.0688,.5446,-3.3253;-3.3512,.4987,1.5181;-4.033,2.1917,.0578;-5.4182,-1.8121,-.6241;-6.8833,-.9895,-2.4225;-6.8825,1.402,-3.0446;-3.0261,2.509,-2.6469;-5.4832,5.7027,-1.1691;-1.0855,4.008,-2.6506;-3.528,7.212,-1.2034;-1.315,6.3676,-1.9305; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5608.0306394203 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 6.995e-06 Time for diagonalization 0.391 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.324 sec Total time needed 0.722 sec 35 35 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.6782,-.8556,-1.3798;3.0197,.5822,1.7037;.8983,-1.6573,2.2592;3.8645,-2.4425,1.6478;-2.5294,-.9653,.2776;-1.5209,1.0196,.0529;-5.5067,3.2483,-1.9059;-4.7068,-2.1368,2.4514;.2413,-.5639,-2.0244;.9605,-.413,-.7236;-.4443,-.9686,-.7305;2.0979,-1.2961,-.3017;.565,-1.7012,-2.9627;-.1555,.6998,-2.7479;-1.5185,-.1732,-.11;2.4564,-1.1932,1.191;-3.6613,-.333,.8782;-4.6264,.1442,-.1778;-4.2475,-1.3521,1.7503;-4.6447,1.4941,-.4999;-5.4263,-.7575,-.8712;-5.4451,1.9349,-1.5459;-6.249,-.296,-1.8863;-6.2536,1.0453,-2.2385;-4.3736,4.0185,-1.8947;-3.1409,3.5347,-2.319;-4.5159,5.3387,-1.4923;-2.0457,4.3864,-2.3232;-3.4139,6.1816,-1.5149;-2.174,5.7097,-1.9224;1.0412,.6167,-.3896;-.5461,-2.0403,-.6022;1.8744,-2.346,-.5111;-.307,-1.9309,-3.5776;1.3785,-1.4274,-3.6352;.8464,-2.6206,-2.4493;-.3115,1.545,-2.0816;.6342,.9781,-3.4479;-1.0688,.5446,-3.3253;-3.3512,.4987,1.5181;-4.033,2.1917,.0578;-5.4182,-1.8121,-.6241;-6.8833,-.9895,-2.4225;-6.8825,1.402,-3.0446;-3.0261,2.509,-2.6469;-5.4832,5.7027,-1.1691;-1.0855,4.008,-2.6506;-3.528,7.212,-1.2034;-1.315,6.3676,-1.9305; 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" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.6782,-.8556,-1.3798;3.0197,.5822,1.7037;.8983,-1.6573,2.2592;3.8645,-2.4425,1.6478;-2.5294,-.9653,.2776;-1.5209,1.0196,.0529;-5.5067,3.2483,-1.9059;-4.7068,-2.1368,2.4514;.2413,-.5639,-2.0244;.9605,-.413,-.7236;-.4443,-.9686,-.7305;2.0979,-1.2961,-.3017;.565,-1.7012,-2.9627;-.1555,.6998,-2.7479;-1.5185,-.1732,-.11;2.4564,-1.1932,1.191;-3.6613,-.333,.8782;-4.6264,.1442,-.1778;-4.2475,-1.3521,1.7503;-4.6447,1.4941,-.4999;-5.4263,-.7575,-.8712;-5.4451,1.9349,-1.5459;-6.249,-.296,-1.8863;-6.2536,1.0453,-2.2385;-4.3736,4.0185,-1.8947;-3.1409,3.5347,-2.319;-4.5159,5.3387,-1.4923;-2.0457,4.3864,-2.3232;-3.4139,6.1816,-1.5149;-2.174,5.7097,-1.9224;1.0412,.6167,-.3896;-.5461,-2.0403,-.6022;1.8744,-2.346,-.5111;-.307,-1.9309,-3.5776;1.3785,-1.4274,-3.6352;.8464,-2.6206,-2.4493;-.3115,1.545,-2.0816;.6342,.9781,-3.4479;-1.0688,.5446,-3.3253;-3.3512,.4987,1.5181;-4.033,2.1917,.0578;-5.4182,-1.8121,-.6241;-6.8833,-.9895,-2.4225;-6.8825,1.402,-3.0446;-3.0261,2.509,-2.6469;-5.4832,5.7027,-1.1691;-1.0855,4.008,-2.6506;-3.528,7.212,-1.2034;-1.315,6.3676,-1.9305; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.6280 1.8900 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 2612 GEPOL Volume 4374.8304 GEPOL Surface-area 1976.1603 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14523264 5608.03063942 -17035.17587206 -27046.44444129 10011.26856924 -0.02978793 -22834.81118264 11407.66595000 2.00170756 161.000129214578 161.000129214578 322.000258429156 -389.801178349304 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 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1172 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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149.1547 149.2771 149.9016 150.0246 150.1891 150.5035 150.7985 151.0521 151.2694 151.9218 152.0996 152.4161 152.5803 152.7239 153.4890 154.2490 154.5830 154.8316 155.1586 155.6613 155.9048 156.0097 156.3467 156.8476 156.9681 157.1905 157.2725 157.4818 158.0912 158.9627 159.0301 159.8950 159.9815 160.1021 160.2344 160.5015 160.7735 161.6511 162.0615 162.1231 162.5969 163.3573 164.3205 165.0641 167.1714 168.1609 169.3327 170.3575 171.4552 172.4862 172.7211 172.9542 174.3643 175.7399 177.6497 178.6918 179.1500 180.6695 182.3980 185.4421 186.0219 186.8087 187.4304 189.2733 189.6412 192.2089 192.5673 193.7370 195.3012 196.5662 199.0218 202.1820 205.0395 206.4643 206.8033 209.8044 211.4042 211.9393 212.8314 605.2582 618.1117 620.2630 625.3871 627.5105 630.5144 631.5894 632.0019 632.5794 634.1549 634.3005 635.2866 636.7037 636.7787 637.5810 639.9675 642.1551 642.8010 648.0622 650.9738 657.1463 658.0168 876.5869 1200.9291 1213.0995 1214.9063 -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 Br Br Br Br 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 H H H H H H H H H H H H H H H H H H H -0.079121 -0.011617 -0.012164 -0.001234 -0.267943 -0.440992 -0.327334 -0.085894 0.107012 -0.095121 -0.156941 -0.155739 -0.260241 -0.268077 0.413936 0.037650 0.397420 -0.004728 -0.221916 -0.172490 -0.205511 0.266425 -0.126891 -0.224694 0.295293 -0.210276 -0.248548 -0.137121 -0.120333 -0.187876 0.121352 0.115629 0.165071 0.109426 0.099043 0.091442 0.080844 0.102324 0.106964 0.136245 0.144623 0.141782 0.159676 0.148502 0.162584 0.145051 0.159773 0.157253 0.157483 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 Br Br Br Br 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 H H H H H H H H H H H H H H H H H H H 35.0791 35.0116 35.0122 35.0012 8.2679 8.4410 8.3273 7.0859 5.8930 6.0951 6.1569 6.1557 6.2602 6.2681 5.5861 5.9624 5.6026 6.0047 6.2219 6.1725 6.2055 5.7336 6.1269 6.2247 5.7047 6.2103 6.2485 6.1371 6.1203 6.1879 0.8786 0.8844 0.8349 0.8906 0.9010 0.9086 0.9192 0.8977 0.8930 0.8638 0.8554 0.8582 0.8403 0.8515 0.8374 0.8549 0.8402 0.8427 0.8425 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 7.0000 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 -0.0791 -0.0116 -0.0122 -0.0012 -0.2679 -0.4410 -0.3273 -0.0859 0.1070 -0.0951 -0.1569 -0.1557 -0.2602 -0.2681 0.4139 0.0376 0.3974 -0.0047 -0.2219 -0.1725 -0.2055 0.2664 -0.1269 -0.2247 0.2953 -0.2103 -0.2485 -0.1371 -0.1203 -0.1879 0.1214 0.1156 0.1651 0.1094 0.0990 0.0914 0.0808 0.1023 0.1070 0.1362 0.1446 0.1418 0.1597 0.1485 0.1626 0.1451 0.1598 0.1573 0.1575 1.1849 1.2232 1.2283 1.2307 2.1292 2.0677 2.0890 3.1116 3.8581 3.7306 3.9038 4.0638 3.9006 3.9061 4.1318 4.3501 3.7495 3.6507 4.0601 3.9116 3.9937 3.7492 3.9120 4.0249 3.7062 3.9031 4.0090 3.8838 3.8880 3.9280 1.0412 1.0260 0.9947 1.0025 1.0055 1.0044 1.0169 1.0049 0.9972 1.0183 1.0172 1.0089 0.9897 1.0048 0.9884 1.0084 0.9895 0.9889 0.9911 1.1849 1.2232 1.2283 1.2307 2.1292 2.0677 2.0890 3.1116 3.8581 3.7306 3.9038 4.0638 3.9006 3.9061 4.1318 4.3501 3.7495 3.6507 4.0601 3.9116 3.9937 3.7492 3.9120 4.0249 3.7062 3.9031 4.0090 3.8838 3.8880 3.9280 1.0412 1.0260 0.9947 1.0025 1.0055 1.0044 1.0169 1.0049 0.9972 1.0183 1.0172 1.0089 0.9897 1.0048 0.9884 1.0084 0.9895 0.9889 0.9911 -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 0.0000 -0.0000 -0.0000 -0.0000 1.0555 1.0954 1.0830 1.1201 1.1526 0.8524 1.9015 0.9655 0.9364 3.0596 0.9557 0.8784 0.9505 0.9397 0.9231 0.8870 0.9685 1.0048 1.0225 0.9780 0.9977 0.9866 0.9945 0.9860 0.9876 0.9891 0.9921 0.9281 0.9157 0.9812 1.3436 1.3735 1.3726 0.9640 1.4459 0.9717 1.3997 1.4270 0.9801 0.9812 1.3570 1.3887 1.4086 0.9618 1.4333 0.9842 1.4247 0.9691 1.4092 0.9787 0.9831 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.031114944 -11427.176347582692 -142.12418 142.31844 0.19425 59.77883 -59.54371 0.23512 -70.77100 68.75172 -2.01927 2.04218 5.19080