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:3.6466,-.689,1.9516;1.9674,-3.5881,1.0544;1.2587,-2.2826,-1.708;4.2539,-2.5722,-.8476;-1.9407,.4487,-1.0995;-1.8727,-.8293,.7314;-4.6909,4.3768,.9288;-3.9891,.8886,-3.648;.6695,1.0245,1.2361;1.0396,-.3914,.9232;.0901,.3388,.0093;2.4008,-.7933,.4372;1.6174,2.1631,.9461;-.184,1.2676,2.4556;-1.317,-.096,-.0437;2.4704,-2.1978,-.1889;-3.3301,.1698,-1.2248;-4.1629,.9414,-.2287;-3.6789,.5675,-2.5902;-4.0151,2.3215,-.1441;-5.0576,.2697,.5893;-4.7959,3.03,.7576;-5.8213,.9913,1.4961;-5.6996,2.3674,1.581;-4.3791,5.204,-.1172;-4.9378,5.0494,-1.3803;-3.5244,6.2627,.1551;-4.6199,5.9621,-2.3757;-3.2267,7.1751,-.8468;-3.7667,7.0265,-2.1168;.5667,-1.1166,1.5778;.4837,.7124,-.9293;2.7748,-.0896,-.3115;2.2972,2.3266,1.7831;2.2163,2.0111,.0483;1.0502,3.0841,.7991;.4578,1.4561,3.3178;-.8159,2.1467,2.3158;-.8269,.4269,2.7081;-3.5272,-.9033,-1.1337;-3.302,2.8347,-.7791;-5.1577,-.8058,.5216;-6.521,.4774,2.1417;-6.2991,2.9317,2.2843;-5.6165,4.2329,-1.5934;-3.1026,6.3739,1.1463;-5.0525,5.8403,-3.3604;-2.5627,8.0022,-.6309;-3.5277,7.736,-2.8979; 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 5513.6077615426 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 7.053e-06 Time for diagonalization 0.421 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 0.797 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:3.6466,-.689,1.9516;1.9674,-3.5881,1.0544;1.2587,-2.2826,-1.708;4.2539,-2.5722,-.8476;-1.9407,.4487,-1.0995;-1.8727,-.8293,.7314;-4.6909,4.3768,.9288;-3.9891,.8886,-3.648;.6695,1.0245,1.2361;1.0396,-.3914,.9232;.0901,.3388,.0093;2.4008,-.7933,.4372;1.6174,2.1631,.9461;-.184,1.2676,2.4556;-1.317,-.096,-.0437;2.4704,-2.1978,-.1889;-3.3301,.1698,-1.2248;-4.1629,.9414,-.2287;-3.6789,.5675,-2.5902;-4.0151,2.3215,-.1441;-5.0576,.2697,.5893;-4.7959,3.03,.7576;-5.8213,.9913,1.4961;-5.6996,2.3674,1.581;-4.3791,5.204,-.1172;-4.9378,5.0494,-1.3803;-3.5244,6.2627,.1551;-4.6199,5.9621,-2.3757;-3.2267,7.1751,-.8468;-3.7667,7.0265,-2.1168;.5667,-1.1166,1.5778;.4837,.7124,-.9293;2.7747,-.0896,-.3115;2.2972,2.3266,1.7831;2.2163,2.0111,.0483;1.0502,3.0841,.7991;.4578,1.4561,3.3178;-.8159,2.1467,2.3158;-.8269,.4269,2.7081;-3.5272,-.9033,-1.1337;-3.302,2.8347,-.7791;-5.1577,-.8058,.5216;-6.521,.4774,2.1417;-6.2991,2.9317,2.2843;-5.6165,4.2329,-1.5934;-3.1026,6.3739,1.1463;-5.0525,5.8403,-3.3604;-2.5627,8.0022,-.6308;-3.5277,7.736,-2.8979; 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:3.6466,-.689,1.9516;1.9674,-3.5881,1.0544;1.2587,-2.2826,-1.708;4.2539,-2.5722,-.8476;-1.9407,.4487,-1.0995;-1.8727,-.8293,.7314;-4.6909,4.3768,.9288;-3.9891,.8886,-3.648;.6695,1.0245,1.2361;1.0396,-.3914,.9232;.0901,.3388,.0093;2.4008,-.7933,.4372;1.6174,2.1631,.9461;-.184,1.2676,2.4556;-1.317,-.096,-.0437;2.4704,-2.1978,-.1889;-3.3301,.1698,-1.2248;-4.1629,.9414,-.2287;-3.6789,.5675,-2.5902;-4.0151,2.3215,-.1441;-5.0576,.2697,.5893;-4.7959,3.03,.7576;-5.8213,.9913,1.4961;-5.6996,2.3674,1.581;-4.3791,5.204,-.1172;-4.9378,5.0494,-1.3803;-3.5244,6.2627,.1551;-4.6199,5.9621,-2.3757;-3.2267,7.1751,-.8468;-3.7667,7.0265,-2.1168;.5667,-1.1166,1.5778;.4837,.7124,-.9293;2.7748,-.0896,-.3115;2.2972,2.3266,1.7831;2.2163,2.0111,.0483;1.0502,3.0841,.7991;.4578,1.4561,3.3178;-.8159,2.1467,2.3158;-.8269,.4269,2.7081;-3.5272,-.9033,-1.1337;-3.302,2.8347,-.7791;-5.1577,-.8058,.5216;-6.521,.4774,2.1417;-6.2991,2.9317,2.2843;-5.6165,4.2329,-1.5934;-3.1026,6.3739,1.1463;-5.0525,5.8403,-3.3604;-2.5627,8.0022,-.6309;-3.5277,7.736,-2.8979; 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 2623 GEPOL Volume 4378.4985 GEPOL Surface-area 1992.8969 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.14593783 5513.60776154 -16940.75369937 -26857.94851204 9917.19481267 -0.03040539 -22834.81681582 11407.67087799 2.00170719 161.000134977781 161.000134977781 322.000269955561 -389.801201588108 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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149.0087 149.4412 149.8859 150.0578 150.1978 150.2960 150.7170 150.8442 151.1865 151.8775 152.0945 152.3512 152.4583 153.0108 153.4751 154.0746 154.4254 154.8192 155.1993 155.5986 155.8391 155.9342 156.1527 156.6421 156.9486 157.1951 157.2602 157.8769 158.0797 158.8771 159.0827 159.5955 159.6537 160.1806 160.4174 160.7927 160.9656 161.8968 162.1666 162.5025 162.7174 163.1720 164.3113 165.5795 166.9275 168.0722 169.3123 170.0341 171.7997 172.2470 172.6736 173.1540 174.4471 175.6745 177.8438 178.1395 178.9530 180.8393 182.5330 185.3044 186.5407 186.8215 187.4483 189.0928 189.5045 192.2090 192.3802 193.5108 195.2216 196.4753 199.1316 202.3189 205.1273 206.6337 206.8503 209.8178 211.3048 211.7850 212.8066 605.0724 618.1304 621.1098 625.6220 627.2428 630.7272 631.7515 631.9223 632.4379 634.0786 634.4497 635.1482 636.6275 636.8738 637.4875 639.8620 642.9027 643.4345 648.0284 650.8558 657.2336 658.0126 876.5873 1200.6526 1213.3106 1215.0674 -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 -0.080339 -0.011598 -0.011874 -0.001642 -0.278306 -0.426637 -0.325180 -0.086997 0.094719 -0.094193 -0.146805 -0.151111 -0.262557 -0.261278 0.381525 0.033966 0.427424 0.029085 -0.230906 -0.235764 -0.202040 0.271313 -0.109259 -0.238459 0.300345 -0.205592 -0.259085 -0.136647 -0.115220 -0.187886 0.118049 0.119441 0.166800 0.099693 0.091375 0.108505 0.100779 0.102675 0.095354 0.142323 0.147151 0.144777 0.159089 0.148334 0.155466 0.146081 0.159753 0.157534 0.157819 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 35.0803 35.0116 35.0119 35.0016 8.2783 8.4266 8.3252 7.0870 5.9053 6.0942 6.1468 6.1511 6.2626 6.2613 5.6185 5.9660 5.5726 5.9709 6.2309 6.2358 6.2020 5.7287 6.1093 6.2385 5.6997 6.2056 6.2591 6.1366 6.1152 6.1879 0.8820 0.8806 0.8332 0.9003 0.9086 0.8915 0.8992 0.8973 0.9046 0.8577 0.8528 0.8552 0.8409 0.8517 0.8445 0.8539 0.8402 0.8425 0.8422 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 -0.0803 -0.0116 -0.0119 -0.0016 -0.2783 -0.4266 -0.3252 -0.0870 0.0947 -0.0942 -0.1468 -0.1511 -0.2626 -0.2613 0.3815 0.0340 0.4274 0.0291 -0.2309 -0.2358 -0.2020 0.2713 -0.1093 -0.2385 0.3003 -0.2056 -0.2591 -0.1366 -0.1152 -0.1879 0.1180 0.1194 0.1668 0.0997 0.0914 0.1085 0.1008 0.1027 0.0954 0.1423 0.1472 0.1448 0.1591 0.1483 0.1555 0.1461 0.1598 0.1575 0.1578 1.1833 1.2237 1.2263 1.2302 2.1288 2.0888 2.0868 3.1101 3.8803 3.7412 3.8702 4.0569 3.8994 3.9007 4.1832 4.3526 3.7148 3.5843 4.0805 3.9476 3.9724 3.7480 3.9011 4.0098 3.6781 3.9171 4.0146 3.8856 3.8789 3.9110 1.0459 1.0230 0.9941 1.0054 1.0045 1.0029 1.0030 1.0000 1.0174 1.0158 1.0160 1.0052 0.9892 1.0054 0.9981 1.0085 0.9899 0.9892 0.9906 1.1833 1.2237 1.2263 1.2302 2.1288 2.0888 2.0868 3.1101 3.8803 3.7412 3.8702 4.0569 3.8994 3.9007 4.1832 4.3526 3.7148 3.5843 4.0805 3.9476 3.9724 3.7480 3.9011 4.0098 3.6781 3.9171 4.0146 3.8856 3.8789 3.9110 1.0459 1.0230 0.9941 1.0054 1.0045 1.0029 1.0030 1.0000 1.0174 1.0158 1.0160 1.0052 0.9892 1.0054 0.9981 1.0085 0.9899 0.9892 0.9906 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 1.0509 1.0955 1.0874 1.1208 1.1558 0.8429 1.9391 0.9734 0.9313 3.0535 0.9608 0.8628 0.9495 0.9473 0.9364 0.8905 0.9650 1.0003 1.0170 0.9782 0.9958 0.9932 0.9867 0.9871 0.9873 0.9929 0.9845 0.8856 0.9374 0.9825 1.3290 1.3705 1.3931 0.9638 1.4252 0.9823 1.3759 1.4439 0.9800 0.9811 1.3464 1.3841 1.4195 0.9715 1.4314 0.9834 1.4127 0.9758 1.4052 0.9782 0.9817 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 -0.029623573 -11427.175561404352 -137.40875 137.54510 0.13636 128.98156 -127.89933 1.08223 2.17458 -1.35666 0.81792 1.36338 3.46544