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:3.4823,-1.8022,-1.4412;3.2111,.9373,.6514;1.464,-.773,2.6154;4.3499,-1.7257,1.8798;-2.5326,-1.0901,.8547;-1.4562,.5885,-.1533;-5.5794,2.8232,-2.2915;-5.2259,-1.4609,2.7325;-.0121,-1.9612,-1.4317;.8923,-1.142,-.5631;-.4443,-1.579,-.0251;2.1667,-1.686,.013;.2377,-3.4338,-1.6514;-.6251,-1.2846,-2.6325;-1.4873,-.5609,.2002;2.7628,-.8677,1.1722;-3.6598,-.2399,1.0353;-4.3906,.0163,-.2622;-4.5238,-.9416,1.9868;-4.646,1.3244,-.6431;-4.7746,-1.0489,-1.068;-5.2745,1.5688,-1.8578;-5.4166,-.7894,-2.2686;-5.6612,.514,-2.6732;-4.7808,3.8935,-1.988;-3.3928,3.8208,-2.0094;-5.4234,5.0932,-1.7171;-2.6528,4.9638,-1.7421;-4.6696,6.2304,-1.4657;-3.283,6.1705,-1.4699;.9437,-.0972,-.853;-.4645,-2.4099,.6714;2.0293,-2.7071,.3787;.635,-3.9426,-.7729;-.6997,-3.9301,-1.909;.9303,-3.5932,-2.4787;-1.6041,-1.7121,-2.8582;-.7461,-.2103,-2.5088;.0119,-1.4408,-3.5048;-3.3662,.7074,1.4999;-4.3451,2.14,.0026;-4.5784,-2.0709,-.7677;-5.7222,-1.6095,-2.9047;-6.1518,.7148,-3.6173;-2.8846,2.8898,-2.2288;-6.5054,5.1354,-1.7094;-1.5719,4.9063,-1.7541;-5.1735,7.1655,-1.2579;-2.6977,7.0574,-1.2657; 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 5548.0097911424 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 6.782e-06 Time for diagonalization 0.432 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.369 sec Total time needed 0.809 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:3.4823,-1.8022,-1.4412;3.2111,.9373,.6514;1.464,-.773,2.6154;4.3499,-1.7257,1.8798;-2.5326,-1.0901,.8547;-1.4562,.5885,-.1533;-5.5794,2.8232,-2.2915;-5.2259,-1.4609,2.7325;-.0121,-1.9612,-1.4317;.8923,-1.142,-.5631;-.4443,-1.579,-.0251;2.1667,-1.686,.013;.2377,-3.4338,-1.6514;-.6251,-1.2846,-2.6325;-1.4873,-.5609,.2002;2.7628,-.8677,1.1722;-3.6598,-.2399,1.0353;-4.3906,.0163,-.2622;-4.5238,-.9416,1.9868;-4.646,1.3244,-.6431;-4.7746,-1.0489,-1.068;-5.2745,1.5688,-1.8578;-5.4166,-.7894,-2.2686;-5.6612,.514,-2.6732;-4.7808,3.8935,-1.988;-3.3928,3.8208,-2.0094;-5.4234,5.0932,-1.7171;-2.6528,4.9638,-1.7421;-4.6696,6.2304,-1.4657;-3.283,6.1705,-1.4699;.9437,-.0972,-.853;-.4645,-2.4099,.6714;2.0293,-2.7071,.3787;.635,-3.9426,-.7729;-.6997,-3.9301,-1.909;.9303,-3.5932,-2.4787;-1.6041,-1.7121,-2.8582;-.7461,-.2103,-2.5088;.0119,-1.4408,-3.5048;-3.3662,.7074,1.4999;-4.3451,2.14,.0026;-4.5784,-2.0709,-.7677;-5.7222,-1.6095,-2.9047;-6.1518,.7148,-3.6173;-2.8846,2.8898,-2.2288;-6.5054,5.1354,-1.7094;-1.5719,4.9063,-1.7541;-5.1735,7.1655,-1.2579;-2.6977,7.0574,-1.2657; 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:3.4823,-1.8022,-1.4412;3.2111,.9373,.6514;1.464,-.773,2.6154;4.3499,-1.7257,1.8798;-2.5326,-1.0901,.8547;-1.4562,.5885,-.1533;-5.5794,2.8232,-2.2915;-5.2259,-1.4609,2.7325;-.0121,-1.9612,-1.4317;.8923,-1.142,-.5631;-.4443,-1.579,-.0251;2.1667,-1.686,.013;.2377,-3.4338,-1.6514;-.6251,-1.2846,-2.6325;-1.4873,-.5609,.2002;2.7628,-.8677,1.1722;-3.6598,-.2399,1.0353;-4.3906,.0163,-.2622;-4.5238,-.9416,1.9868;-4.646,1.3244,-.6431;-4.7746,-1.0489,-1.068;-5.2745,1.5688,-1.8578;-5.4166,-.7894,-2.2686;-5.6612,.514,-2.6732;-4.7808,3.8935,-1.988;-3.3928,3.8208,-2.0094;-5.4234,5.0932,-1.7171;-2.6528,4.9638,-1.7421;-4.6696,6.2304,-1.4657;-3.283,6.1705,-1.4699;.9437,-.0972,-.853;-.4645,-2.4099,.6714;2.0293,-2.7071,.3787;.635,-3.9426,-.7729;-.6997,-3.9301,-1.909;.9303,-3.5932,-2.4787;-1.6041,-1.7121,-2.8582;-.7461,-.2103,-2.5088;.0119,-1.4408,-3.5048;-3.3662,.7074,1.4999;-4.3451,2.14,.0026;-4.5784,-2.0709,-.7677;-5.7222,-1.6095,-2.9047;-6.1518,.7148,-3.6173;-2.8846,2.8898,-2.2288;-6.5054,5.1354,-1.7094;-1.5719,4.9063,-1.7541;-5.1735,7.1655,-1.2579;-2.6977,7.0574,-1.2657; 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 2634 GEPOL Volume 4362.7169 GEPOL Surface-area 1990.6925 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14527564 5548.00979114 -16975.15506678 -26926.42257770 9951.26751092 -0.03060189 -22834.80829543 11407.66301979 2.00170782 160.999934214332 160.999934214332 321.999868428664 -389.799832240078 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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149.0900 149.4642 149.8493 150.0397 150.0953 150.4120 150.6857 150.9263 151.2357 151.7820 152.2663 152.3651 152.5027 152.8681 153.3421 153.9872 154.5057 154.7904 154.9106 155.7801 155.8428 155.9568 156.1991 156.6498 156.9979 157.1900 157.2872 157.8209 158.0727 158.8908 159.1640 159.6469 159.8499 160.2432 160.3767 160.6614 160.8856 161.9468 162.3045 162.5195 162.5769 163.2772 164.4049 165.4406 167.0071 167.9928 169.2952 170.2879 171.5920 172.3235 172.7743 172.9115 174.5094 175.4288 177.7804 177.9972 178.9705 180.8646 182.6012 185.3889 186.4534 186.9099 187.4870 189.1458 189.4760 192.2343 192.4088 193.3150 195.0604 196.7667 199.1519 202.3729 205.0022 206.5037 207.0254 209.8006 211.2981 211.7193 212.8315 605.0384 618.0499 621.0900 625.7129 627.2293 630.6399 631.5413 631.9215 632.4746 634.0612 634.2453 635.1705 636.6915 636.7633 637.7074 639.7471 642.7580 643.4693 648.1939 650.8858 657.2998 658.0615 876.2312 1200.7396 1212.9081 1214.9648 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 -0.082120 -0.011812 -0.012199 -0.001106 -0.269485 -0.426878 -0.324573 -0.086000 0.096490 -0.087048 -0.148631 -0.155389 -0.265443 -0.257219 0.379242 0.034211 0.404074 0.033662 -0.225048 -0.207321 -0.252814 0.297106 -0.112863 -0.231128 0.299530 -0.203580 -0.256264 -0.141443 -0.116675 -0.186742 0.117060 0.120332 0.167548 0.092988 0.108742 0.099414 0.100705 0.093295 0.101713 0.139285 0.145465 0.145976 0.159309 0.148527 0.158296 0.145290 0.158463 0.157610 0.157448 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 35.0821 35.0118 35.0122 35.0011 8.2695 8.4269 8.3246 7.0860 5.9035 6.0870 6.1486 6.1554 6.2654 6.2572 5.6208 5.9658 5.5959 5.9663 6.2250 6.2073 6.2528 5.7029 6.1129 6.2311 5.7005 6.2036 6.2563 6.1414 6.1167 6.1867 0.8829 0.8797 0.8325 0.9070 0.8913 0.9006 0.8993 0.9067 0.8983 0.8607 0.8545 0.8540 0.8407 0.8515 0.8417 0.8547 0.8415 0.8424 0.8426 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 -0.0821 -0.0118 -0.0122 -0.0011 -0.2695 -0.4269 -0.3246 -0.0860 0.0965 -0.0870 -0.1486 -0.1554 -0.2654 -0.2572 0.3792 0.0342 0.4041 0.0337 -0.2250 -0.2073 -0.2528 0.2971 -0.1129 -0.2311 0.2995 -0.2036 -0.2563 -0.1414 -0.1167 -0.1867 0.1171 0.1203 0.1675 0.0930 0.1087 0.0994 0.1007 0.0933 0.1017 0.1393 0.1455 0.1460 0.1593 0.1485 0.1583 0.1453 0.1585 0.1576 0.1574 1.1824 1.2224 1.2252 1.2303 2.1343 2.0850 2.0909 3.1125 3.8758 3.7401 3.8656 4.0586 3.8969 3.9013 4.1927 4.3519 3.7339 3.5714 4.0733 3.9478 3.9714 3.7269 3.8974 4.0123 3.6828 3.9124 4.0141 3.8923 3.8791 3.9116 1.0445 1.0224 0.9941 1.0041 1.0026 1.0056 1.0015 1.0149 1.0039 1.0177 1.0062 1.0120 0.9889 1.0054 0.9971 1.0087 0.9906 0.9890 0.9906 1.1824 1.2224 1.2252 1.2303 2.1343 2.0850 2.0909 3.1125 3.8758 3.7401 3.8656 4.0586 3.8969 3.9013 4.1927 4.3519 3.7339 3.5714 4.0733 3.9478 3.9714 3.7269 3.8974 4.0123 3.6828 3.9124 4.0141 3.8923 3.8791 3.9116 1.0445 1.0224 0.9941 1.0041 1.0026 1.0056 1.0015 1.0149 1.0039 1.0177 1.0062 1.0120 0.9889 1.0054 0.9971 1.0087 0.9906 0.9890 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 1.0501 1.0952 1.0894 1.1216 1.1597 0.8647 1.9350 0.9731 0.9309 3.0572 0.9590 0.8599 0.9468 0.9461 0.9420 0.8920 0.9634 1.0004 1.0167 0.9772 0.9954 0.9872 0.9867 0.9931 0.9940 0.9852 0.9873 0.8810 0.9356 0.9862 1.3592 1.3347 1.3683 0.9628 1.4366 0.9939 1.3842 1.4291 0.9821 0.9814 1.3505 1.3826 1.4196 0.9650 1.4321 0.9854 1.4151 0.9774 1.4047 0.9781 0.9827 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 -0.030080177 -11427.175355814516 -155.04739 155.43893 0.39154 37.00425 -37.37767 -0.37342 -59.72385 58.36783 -1.35602 1.45998 3.71096