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:3.4893,-2.493,-1.1659;3.5541,.6046,.3775;1.4874,-.4403,2.4969;4.2151,-1.919,2.1346;-2.3089,-.4921,.8363;-1.1417,.7255,-.6283;-5.2991,2.8463,-2.9179;-4.6085,.1062,3.1241;.0016,-2.1418,-1.3518;.9909,-1.3193,-.589;-.4075,-1.4781,-.0474;2.1501,-1.9187,.1496;.0495,-3.6505,-1.3143;-.4788,-1.6022,-2.6758;-1.2853,-.2955,-.0081;2.8101,-.9866,1.1804;-3.2633,.56,.9313;-4.197,.5859,-.2552;-4.0073,.291,2.1634;-4.3034,1.7445,-1.01;-4.9222,-.5522,-.5873;-5.1686,1.768,-2.0977;-5.7664,-.5181,-1.6853;-5.9004,.6381,-2.438;-5.1281,4.123,-2.4532;-4.4211,4.9972,-3.2662;-5.692,4.5597,-1.2606;-4.282,6.3235,-2.8829;-5.5321,5.8854,-.8835;-4.8296,6.7718,-1.689;1.1958,-.3539,-1.0411;-.5469,-2.171,.7746;1.8462,-2.8232,.6831;-.9445,-4.0537,-1.5155;.7218,-4.0369,-2.0811;.3679,-4.0512,-.352;-1.5031,-1.9225,-2.8748;-.4464,-.5166,-2.7372;.1515,-1.992,-3.4769;-2.7699,1.53,1.0527;-3.7115,2.6129,-.7482;-4.8359,-1.4565,.0025;-6.3372,-1.3968,-1.9546;-6.5663,.6656,-3.2914;-3.9921,4.6423,-4.1949;-6.256,3.8828,-.631;-3.7357,7.0059,-3.5211;-5.9698,6.2262,.0459;-4.7145,7.8054,-1.3903; 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 5483.7568134959 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 7.171e-06 Time for diagonalization 0.413 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.354 sec Total time needed 0.775 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:3.4893,-2.493,-1.1659;3.5541,.6046,.3775;1.4874,-.4403,2.4969;4.2151,-1.919,2.1346;-2.3089,-.4921,.8363;-1.1417,.7255,-.6283;-5.2991,2.8463,-2.9179;-4.6085,.1063,3.1241;.0016,-2.1418,-1.3518;.9909,-1.3193,-.589;-.4075,-1.4781,-.0474;2.1501,-1.9187,.1496;.0495,-3.6505,-1.3143;-.4788,-1.6022,-2.6758;-1.2852,-.2955,-.0081;2.8101,-.9866,1.1804;-3.2633,.56,.9313;-4.197,.5859,-.2552;-4.0073,.291,2.1634;-4.3034,1.7445,-1.01;-4.9222,-.5522,-.5873;-5.1686,1.768,-2.0977;-5.7664,-.5181,-1.6853;-5.9004,.6381,-2.438;-5.1281,4.123,-2.4532;-4.4211,4.9972,-3.2662;-5.692,4.5597,-1.2606;-4.282,6.3235,-2.8829;-5.5321,5.8854,-.8835;-4.8296,6.7718,-1.689;1.1958,-.3539,-1.0411;-.5469,-2.171,.7747;1.8462,-2.8232,.6831;-.9445,-4.0537,-1.5155;.7218,-4.0369,-2.0811;.3679,-4.0512,-.352;-1.5031,-1.9225,-2.8748;-.4464,-.5166,-2.7372;.1515,-1.992,-3.4769;-2.7699,1.53,1.0527;-3.7115,2.6129,-.7482;-4.8359,-1.4565,.0025;-6.3372,-1.3968,-1.9546;-6.5663,.6656,-3.2914;-3.9921,4.6423,-4.1949;-6.256,3.8828,-.631;-3.7357,7.0059,-3.5211;-5.9698,6.2262,.0459;-4.7145,7.8054,-1.3903; 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:3.4893,-2.493,-1.1659;3.5541,.6046,.3775;1.4874,-.4403,2.4969;4.2151,-1.919,2.1346;-2.3089,-.4921,.8363;-1.1417,.7255,-.6283;-5.2991,2.8463,-2.9179;-4.6085,.1062,3.1241;.0016,-2.1418,-1.3518;.9909,-1.3193,-.589;-.4075,-1.4781,-.0474;2.1501,-1.9187,.1496;.0495,-3.6505,-1.3143;-.4788,-1.6022,-2.6758;-1.2853,-.2955,-.0081;2.8101,-.9866,1.1804;-3.2633,.56,.9313;-4.197,.5859,-.2552;-4.0073,.291,2.1634;-4.3034,1.7445,-1.01;-4.9222,-.5522,-.5873;-5.1686,1.768,-2.0977;-5.7664,-.5181,-1.6853;-5.9004,.6381,-2.438;-5.1281,4.123,-2.4532;-4.4211,4.9972,-3.2662;-5.692,4.5597,-1.2606;-4.282,6.3235,-2.8829;-5.5321,5.8854,-.8835;-4.8296,6.7718,-1.689;1.1958,-.3539,-1.0411;-.5469,-2.171,.7746;1.8462,-2.8232,.6831;-.9445,-4.0537,-1.5155;.7218,-4.0369,-2.0811;.3679,-4.0512,-.352;-1.5031,-1.9225,-2.8748;-.4464,-.5166,-2.7372;.1515,-1.992,-3.4769;-2.7699,1.53,1.0527;-3.7115,2.6129,-.7482;-4.8359,-1.4565,.0025;-6.3372,-1.3968,-1.9546;-6.5663,.6656,-3.2914;-3.9921,4.6423,-4.1949;-6.256,3.8828,-.631;-3.7357,7.0059,-3.5211;-5.9698,6.2262,.0459;-4.7145,7.8054,-1.3903; 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 2625 GEPOL Volume 4378.8286 GEPOL Surface-area 1985.9322 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.14592367 5483.75681350 -16910.90273717 -26798.26715568 9887.36441851 -0.03049655 -22834.82038944 11407.67446576 2.00170687 160.999916659611 160.999916659611 321.999833319222 -389.802589714077 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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148.9153 149.3383 149.8421 149.9383 150.0892 150.3086 150.7624 150.8863 151.3021 151.9058 152.2128 152.2978 152.4535 152.8281 153.4510 154.0052 154.4458 154.7967 154.9095 155.7491 155.8082 156.0077 156.3329 156.6066 156.8871 157.2443 157.2883 157.8217 158.0303 158.8585 159.1566 159.5713 159.6167 160.1647 160.3500 160.6448 160.8180 161.9969 162.1772 162.4808 162.7978 163.2266 164.4415 165.4430 167.2126 167.9785 169.0441 170.3387 171.8827 172.3965 172.7362 172.9391 174.4524 175.6894 177.7128 178.2200 178.7741 180.9925 182.5238 185.2006 186.5400 186.7301 187.3874 189.0911 189.5247 192.2126 192.4731 193.4704 195.3138 196.4965 199.0769 202.1833 205.1003 206.4976 206.9025 209.8154 211.3884 211.8412 212.8184 605.0710 618.1201 620.9884 625.5380 627.2620 630.6573 631.6013 631.9770 632.5227 634.1097 634.2802 635.1550 636.6275 636.7425 637.5158 639.9372 642.8788 643.5092 647.9397 650.8077 657.2310 658.0142 876.3821 1200.6936 1212.9812 1214.8915 -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 -0.079666 -0.010731 -0.010811 -0.002835 -0.271794 -0.432275 -0.323680 -0.085953 0.094532 -0.088490 -0.150076 -0.156148 -0.260921 -0.261580 0.390431 0.034159 0.407459 0.006980 -0.225508 -0.182226 -0.231021 0.282873 -0.122408 -0.231412 0.293592 -0.250983 -0.204330 -0.116920 -0.137636 -0.186505 0.118981 0.117445 0.166407 0.109082 0.098855 0.091464 0.103314 0.095341 0.099775 0.137465 0.143938 0.146971 0.159120 0.147993 0.145538 0.157125 0.157398 0.159482 0.158189 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 35.0797 35.0107 35.0108 35.0028 8.2718 8.4323 8.3237 7.0860 5.9055 6.0885 6.1501 6.1561 6.2609 6.2616 5.6096 5.9658 5.5925 5.9930 6.2255 6.1822 6.2310 5.7171 6.1224 6.2314 5.7064 6.2510 6.2043 6.1169 6.1376 6.1865 0.8810 0.8826 0.8336 0.8909 0.9011 0.9085 0.8967 0.9047 0.9002 0.8625 0.8561 0.8530 0.8409 0.8520 0.8545 0.8429 0.8426 0.8405 0.8418 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 -0.0797 -0.0107 -0.0108 -0.0028 -0.2718 -0.4323 -0.3237 -0.0860 0.0945 -0.0885 -0.1501 -0.1561 -0.2609 -0.2616 0.3904 0.0342 0.4075 0.0070 -0.2255 -0.1822 -0.2310 0.2829 -0.1224 -0.2314 0.2936 -0.2510 -0.2043 -0.1169 -0.1376 -0.1865 0.1190 0.1174 0.1664 0.1091 0.0989 0.0915 0.1033 0.0953 0.0998 0.1375 0.1439 0.1470 0.1591 0.1480 0.1455 0.1571 0.1574 0.1595 0.1582 1.1841 1.2242 1.2290 1.2297 2.1318 2.0846 2.0889 3.1126 3.8730 3.7323 3.8867 4.0618 3.8999 3.8999 4.1631 4.3525 3.7372 3.6059 4.0733 3.9372 3.9810 3.7433 3.9133 4.0102 3.6831 4.0162 3.9261 3.8797 3.8859 3.9098 1.0444 1.0243 0.9944 1.0024 1.0059 1.0046 1.0001 1.0179 1.0025 1.0180 1.0118 1.0105 0.9894 1.0058 1.0085 0.9967 0.9894 0.9900 0.9905 1.1841 1.2242 1.2290 1.2297 2.1318 2.0846 2.0889 3.1126 3.8730 3.7323 3.8867 4.0618 3.8999 3.8999 4.1631 4.3525 3.7372 3.6059 4.0733 3.9372 3.9810 3.7433 3.9133 4.0102 3.6831 4.0162 3.9261 3.8797 3.8859 3.9098 1.0444 1.0243 0.9944 1.0024 1.0059 1.0046 1.0001 1.0179 1.0025 1.0180 1.0118 1.0105 0.9894 1.0058 1.0085 0.9967 0.9894 0.9900 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 0.0000 0.0000 1.0536 1.0966 1.0886 1.1189 1.1504 0.8601 1.9257 0.9790 0.9243 3.0579 0.9562 0.8677 0.9499 0.9473 0.9337 0.8881 0.9656 1.0024 1.0202 0.9775 0.9979 0.9863 0.9939 0.9866 0.9916 0.9852 0.9875 0.8859 0.9319 0.9865 1.3610 1.3534 1.3759 0.9531 1.4426 0.9833 1.3820 1.4326 0.9810 0.9820 1.3865 1.3525 1.4299 0.9836 1.4208 0.9696 1.4056 0.9780 1.4127 0.9756 0.9812 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 -0.029047437 -11427.174971111812 -163.52633 163.24740 -0.27893 48.68475 -49.26429 -0.57954 -60.84095 59.62182 -1.21913 1.37838 3.50357