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:3.4815,-1.6505,-1.5099;3.1857,1.0303,.6389;1.4657,-.7479,2.5769;4.3522,-1.6477,1.811;-2.5567,-1.196,.7875;-1.5139,.5905,-.0609;-5.4941,2.819,-2.2411;-5.2368,-1.8529,2.5762;-.0109,-1.8605,-1.4983;.8792,-1.0563,-.5999;-.4397,-1.5527,-.0735;2.1687,-1.5922,-.0506;.2727,-3.3146,-1.7882;-.6523,-1.1432,-2.6604;-1.5168,-.5833,.2025;2.7563,-.7899,1.1238;-3.7225,-.4083,1.0128;-4.4417,-.0854,-.2757;-4.5613,-1.2271,1.8902;-4.6405,1.2415,-.6249;-4.8614,-1.1124,-1.1132;-5.2461,1.5414,-1.8388;-5.485,-.7976,-2.3097;-5.6713,.525,-2.6827;-4.6257,3.8374,-1.9546;-3.245,3.676,-1.9687;-5.1905,5.0813,-1.7091;-2.4349,4.7744,-1.7171;-4.367,6.1723,-1.474;-2.9869,6.0239,-1.4693;.9027,.001,-.8449;-.4294,-2.4144,.5852;2.0524,-2.6241,.2917;.9496,-3.4191,-2.6368;.703,-3.8507,-.9421;-.6575,-3.824,-2.0466;-1.6202,-1.5872,-2.9015;-.8042,-.0805,-2.4805;-.0174,-1.2352,-3.5431;-3.4781,.5105,1.5561;-4.3145,2.0286,.0437;-4.7083,-2.1489,-.838;-5.8217,-1.5884,-2.9668;-6.1475,.7701,-3.6238;-2.7952,2.7118,-2.1715;-6.2677,5.1926,-1.7084;-1.3599,4.6474,-1.7226;-4.8111,7.1414,-1.2858;-2.3467,6.8747,-1.2771; 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 5564.9924904249 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 6.743e-06 Time for diagonalization 0.422 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.368 sec Total time needed 0.798 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:3.4815,-1.6505,-1.5099;3.1857,1.0303,.6389;1.4657,-.7479,2.5769;4.3522,-1.6477,1.811;-2.5567,-1.196,.7875;-1.5139,.5905,-.0609;-5.4941,2.819,-2.2411;-5.2368,-1.8529,2.5762;-.0109,-1.8605,-1.4983;.8792,-1.0563,-.5999;-.4397,-1.5527,-.0735;2.1687,-1.5922,-.0506;.2727,-3.3146,-1.7882;-.6523,-1.1432,-2.6604;-1.5168,-.5833,.2025;2.7563,-.7899,1.1238;-3.7225,-.4083,1.0128;-4.4417,-.0854,-.2757;-4.5613,-1.2271,1.8902;-4.6405,1.2415,-.6249;-4.8614,-1.1124,-1.1132;-5.2461,1.5414,-1.8388;-5.485,-.7976,-2.3097;-5.6713,.525,-2.6827;-4.6257,3.8374,-1.9546;-3.245,3.676,-1.9687;-5.1905,5.0813,-1.7091;-2.4349,4.7744,-1.7171;-4.367,6.1723,-1.474;-2.9869,6.0239,-1.4693;.9027,.001,-.8449;-.4294,-2.4144,.5852;2.0524,-2.6241,.2917;.9496,-3.4191,-2.6368;.703,-3.8507,-.9421;-.6575,-3.824,-2.0466;-1.6202,-1.5872,-2.9015;-.8042,-.0805,-2.4805;-.0174,-1.2352,-3.5431;-3.4781,.5105,1.5562;-4.3145,2.0286,.0437;-4.7083,-2.1489,-.838;-5.8217,-1.5884,-2.9668;-6.1475,.7701,-3.6238;-2.7952,2.7118,-2.1715;-6.2677,5.1926,-1.7084;-1.3599,4.6474,-1.7226;-4.8111,7.1414,-1.2858;-2.3467,6.8747,-1.2771; 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:3.4815,-1.6505,-1.5099;3.1857,1.0303,.6389;1.4657,-.7479,2.5769;4.3522,-1.6477,1.811;-2.5567,-1.196,.7875;-1.5139,.5905,-.0609;-5.4941,2.819,-2.2411;-5.2368,-1.8529,2.5762;-.0109,-1.8605,-1.4983;.8792,-1.0563,-.5999;-.4397,-1.5527,-.0735;2.1687,-1.5922,-.0506;.2727,-3.3146,-1.7882;-.6523,-1.1432,-2.6604;-1.5168,-.5833,.2025;2.7563,-.7899,1.1238;-3.7225,-.4083,1.0128;-4.4417,-.0854,-.2757;-4.5613,-1.2271,1.8902;-4.6405,1.2415,-.6249;-4.8614,-1.1124,-1.1132;-5.2461,1.5414,-1.8388;-5.485,-.7976,-2.3097;-5.6713,.525,-2.6827;-4.6257,3.8374,-1.9546;-3.245,3.676,-1.9687;-5.1905,5.0813,-1.7091;-2.4349,4.7744,-1.7171;-4.367,6.1723,-1.474;-2.9869,6.0239,-1.4693;.9027,.001,-.8449;-.4294,-2.4144,.5852;2.0524,-2.6241,.2917;.9496,-3.4191,-2.6368;.703,-3.8507,-.9421;-.6575,-3.824,-2.0466;-1.6202,-1.5872,-2.9015;-.8042,-.0805,-2.4805;-.0174,-1.2352,-3.5431;-3.4781,.5105,1.5561;-4.3145,2.0286,.0437;-4.7083,-2.1489,-.838;-5.8217,-1.5884,-2.9668;-6.1475,.7701,-3.6238;-2.7952,2.7118,-2.1715;-6.2677,5.1926,-1.7084;-1.3599,4.6474,-1.7226;-4.8111,7.1414,-1.2858;-2.3467,6.8747,-1.2771; 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 2631 GEPOL Volume 4373.1657 GEPOL Surface-area 1992.5658 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.14512476 5564.99249042 -16992.13761518 -26960.39097975 9968.25336457 -0.03049280 -22834.80945554 11407.66433079 2.00170769 160.999977341506 160.999977341506 321.999954683012 -389.799684949970 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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149.1720 149.5116 149.7596 150.0398 150.0963 150.4334 150.6592 150.9268 151.2223 151.7746 152.2243 152.3511 152.5194 152.8256 153.3152 154.0069 154.5368 154.8180 154.9402 155.7374 155.8502 155.9777 156.3165 156.6285 157.0123 157.1568 157.2860 157.8007 158.0246 158.9537 159.0415 159.6689 159.9729 160.1782 160.3178 160.5790 160.8808 161.8815 162.2767 162.5540 162.6209 163.3709 164.3949 165.3137 166.9937 168.0622 169.4345 170.3957 171.4716 172.4175 172.8033 172.9353 174.4270 175.4272 177.8497 177.9643 178.9262 180.7973 182.5209 185.3813 186.4646 186.8304 187.5419 189.1446 189.4328 192.2321 192.3676 193.3693 195.0483 196.8693 199.1224 202.4105 205.0133 206.5257 206.9939 209.7893 211.2851 211.7192 212.8187 605.1115 618.0229 621.0282 625.7162 627.3374 630.5909 631.5429 631.9372 632.4558 634.1099 634.2499 635.1754 636.6782 636.7652 637.7096 639.7642 642.9271 643.5154 648.2135 650.9226 657.2732 658.0602 876.3415 1200.8939 1213.2347 1214.9991 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 -0.081844 -0.011658 -0.012370 -0.002329 -0.264238 -0.426662 -0.324555 -0.086186 0.096246 -0.089677 -0.150359 -0.156282 -0.266495 -0.252255 0.381437 0.035715 0.402398 0.033841 -0.224804 -0.208250 -0.247299 0.295296 -0.115375 -0.230229 0.299297 -0.200733 -0.255826 -0.146100 -0.118116 -0.185917 0.117290 0.120616 0.167251 0.099680 0.092207 0.109162 0.100714 0.089173 0.102081 0.138487 0.146099 0.145601 0.159623 0.148474 0.159186 0.145262 0.157522 0.157550 0.157350 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 35.0818 35.0117 35.0124 35.0023 8.2642 8.4267 8.3246 7.0862 5.9038 6.0897 6.1504 6.1563 6.2665 6.2523 5.6186 5.9643 5.5976 5.9662 6.2248 6.2082 6.2473 5.7047 6.1154 6.2302 5.7007 6.2007 6.2558 6.1461 6.1181 6.1859 0.8827 0.8794 0.8327 0.9003 0.9078 0.8908 0.8993 0.9108 0.8979 0.8615 0.8539 0.8544 0.8404 0.8515 0.8408 0.8547 0.8425 0.8424 0.8427 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 -0.0818 -0.0117 -0.0124 -0.0023 -0.2642 -0.4267 -0.3246 -0.0862 0.0962 -0.0897 -0.1504 -0.1563 -0.2665 -0.2523 0.3814 0.0357 0.4024 0.0338 -0.2248 -0.2082 -0.2473 0.2953 -0.1154 -0.2302 0.2993 -0.2007 -0.2558 -0.1461 -0.1181 -0.1859 0.1173 0.1206 0.1673 0.0997 0.0922 0.1092 0.1007 0.0892 0.1021 0.1385 0.1461 0.1456 0.1596 0.1485 0.1592 0.1453 0.1575 0.1576 0.1573 1.1827 1.2228 1.2250 1.2292 2.1379 2.0858 2.0912 3.1119 3.8816 3.7418 3.8571 4.0604 3.8965 3.9005 4.1968 4.3524 3.7403 3.5559 4.0732 3.9442 3.9759 3.7269 3.8983 4.0181 3.6874 3.9064 4.0083 3.8991 3.8813 3.9105 1.0433 1.0229 0.9944 1.0055 1.0041 1.0024 1.0014 1.0152 1.0043 1.0160 1.0075 1.0114 0.9890 1.0053 0.9942 1.0088 0.9912 0.9890 0.9905 1.1827 1.2228 1.2250 1.2292 2.1379 2.0858 2.0912 3.1119 3.8816 3.7418 3.8571 4.0604 3.8965 3.9005 4.1968 4.3524 3.7403 3.5559 4.0732 3.9442 3.9759 3.7269 3.8983 4.0181 3.6874 3.9064 4.0083 3.8991 3.8813 3.9105 1.0433 1.0229 0.9944 1.0055 1.0041 1.0024 1.0014 1.0152 1.0043 1.0160 1.0075 1.0114 0.9890 1.0053 0.9942 1.0088 0.9912 0.9890 0.9905 -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 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