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:3.7889,-2.6438,1.226;3.0725,-1.6161,-2.0025;1.3169,.7088,-.84;4.3346,.4973,-.0398;-2.2956,-.6858,.4248;-1.4873,-2.2993,-.89;-6.1905,3.3903,.6423;-2.8404,.4927,-2.6794;.3135,-2.8353,1.6891;1.0725,-2.174,.5851;-.2432,-1.5837,1.0295;2.3387,-1.3961,.7874;.7327,-2.6716,3.1302;-.2838,-4.1895,1.3979;-1.3715,-1.5986,.0817;2.7484,-.5437,-.4277;-3.4623,-.6128,-.3922;-4.5122,.1446,.3817;-3.1145,.0107,-1.6736;-4.8168,1.4725,.1164;-5.1653,-.5402,1.4009;-5.7869,2.1125,.8809;-6.1268,.1114,2.1545;-6.4402,1.4376,1.9024;-5.3244,4.3242,.1371;-5.7931,5.1359,-.8855;-4.0543,4.5098,.6687;-4.9821,6.1489,-1.3772;-3.2502,5.5187,.1588;-3.7076,6.3412,-.8624;1.0284,-2.7205,-.3515;-.1985,-.701,1.6577;2.2544,-.7235,1.6452;-.1314,-2.8067,3.7831;1.4726,-3.4238,3.4054;1.1516,-1.6891,3.3492;.4313,-4.9682,1.669;-1.1866,-4.3498,1.9897;-.5366,-4.3321,.3494;-3.8348,-1.6173,-.615;-4.319,2.004,-.6858;-4.9295,-1.5784,1.599;-6.6404,-.4166,2.9468;-7.1961,1.947,2.4866;-6.787,4.9803,-1.2862;-3.6937,3.8838,1.4757;-5.3504,6.7852,-2.1716;-2.2607,5.6659,.5721;-3.0762,7.1293,-1.2511; 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 5526.3357533248 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 7.133e-06 Time for diagonalization 0.407 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.347 sec Total time needed 0.761 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:3.7889,-2.6438,1.226;3.0725,-1.6161,-2.0025;1.3169,.7088,-.84;4.3346,.4973,-.0398;-2.2956,-.6858,.4248;-1.4873,-2.2993,-.89;-6.1905,3.3903,.6423;-2.8404,.4927,-2.6794;.3135,-2.8353,1.6891;1.0725,-2.174,.5851;-.2432,-1.5837,1.0295;2.3387,-1.3961,.7874;.7327,-2.6716,3.1302;-.2838,-4.1895,1.3979;-1.3715,-1.5986,.0817;2.7484,-.5437,-.4277;-3.4623,-.6128,-.3922;-4.5122,.1446,.3817;-3.1145,.0107,-1.6736;-4.8168,1.4725,.1164;-5.1653,-.5402,1.4009;-5.7869,2.1125,.8809;-6.1268,.1114,2.1545;-6.4402,1.4376,1.9024;-5.3244,4.3242,.1371;-5.7931,5.1359,-.8855;-4.0543,4.5098,.6687;-4.9821,6.1489,-1.3772;-3.2502,5.5187,.1588;-3.7076,6.3412,-.8624;1.0284,-2.7205,-.3515;-.1985,-.701,1.6577;2.2544,-.7235,1.6452;-.1314,-2.8067,3.7831;1.4726,-3.4238,3.4054;1.1516,-1.6891,3.3492;.4313,-4.9682,1.669;-1.1866,-4.3498,1.9897;-.5366,-4.3321,.3494;-3.8348,-1.6173,-.615;-4.319,2.004,-.6858;-4.9295,-1.5784,1.599;-6.6404,-.4166,2.9468;-7.1961,1.947,2.4866;-6.787,4.9803,-1.2862;-3.6937,3.8838,1.4757;-5.3504,6.7852,-2.1716;-2.2607,5.6659,.5721;-3.0762,7.1293,-1.2511; 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:3.7889,-2.6438,1.226;3.0725,-1.6161,-2.0025;1.3169,.7088,-.84;4.3346,.4973,-.0398;-2.2956,-.6858,.4248;-1.4873,-2.2993,-.89;-6.1905,3.3903,.6423;-2.8404,.4927,-2.6794;.3135,-2.8353,1.6891;1.0725,-2.174,.5851;-.2432,-1.5837,1.0295;2.3387,-1.3961,.7874;.7327,-2.6716,3.1302;-.2838,-4.1895,1.3979;-1.3715,-1.5986,.0817;2.7484,-.5437,-.4277;-3.4623,-.6128,-.3922;-4.5122,.1446,.3817;-3.1145,.0107,-1.6736;-4.8168,1.4725,.1164;-5.1653,-.5402,1.4009;-5.7869,2.1125,.8809;-6.1268,.1114,2.1545;-6.4402,1.4376,1.9024;-5.3244,4.3242,.1371;-5.7931,5.1359,-.8855;-4.0543,4.5098,.6687;-4.9821,6.1489,-1.3772;-3.2502,5.5187,.1588;-3.7076,6.3412,-.8624;1.0284,-2.7205,-.3515;-.1985,-.701,1.6577;2.2544,-.7235,1.6452;-.1314,-2.8067,3.7831;1.4726,-3.4238,3.4054;1.1516,-1.6891,3.3492;.4313,-4.9682,1.669;-1.1866,-4.3498,1.9897;-.5366,-4.3321,.3494;-3.8348,-1.6173,-.615;-4.319,2.004,-.6858;-4.9295,-1.5784,1.599;-6.6404,-.4166,2.9468;-7.1961,1.947,2.4866;-6.787,4.9803,-1.2862;-3.6937,3.8838,1.4757;-5.3504,6.7852,-2.1716;-2.2607,5.6659,.5721;-3.0762,7.1293,-1.2511; 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 2616 GEPOL Volume 4364.6078 GEPOL Surface-area 1961.4882 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14597124 5526.33575332 -16953.48172456 -26884.16128649 9930.67956193 -0.03217685 -22834.80229962 11407.65632839 2.00170847 161.000172980193 161.000172980193 322.000345960386 -389.798232516821 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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148.9969 149.2689 149.8227 150.0528 150.2564 150.3664 150.6081 150.8458 151.1632 151.9060 152.0180 152.1108 152.4435 152.8052 153.5892 153.9454 154.3974 154.8039 155.1006 155.4317 155.6453 155.7685 156.0754 156.7012 157.0351 157.1522 157.2505 157.9686 158.3835 158.6550 158.9116 159.5211 159.5538 159.7578 160.0696 160.3345 161.0256 161.7637 161.8220 162.4745 162.8757 163.4825 164.4914 166.7717 167.2404 167.7072 169.0797 170.6885 171.6783 172.5944 172.6675 172.9485 174.5600 175.6604 177.5650 178.0444 178.4524 180.9374 182.2895 185.1438 186.0840 186.9872 187.3915 188.9691 189.6050 192.0293 192.3328 193.0905 195.4815 196.0088 198.8029 201.9514 205.3277 206.5324 206.9312 209.8361 211.5101 212.1094 212.8830 605.2656 618.2874 618.7214 625.3564 627.3399 630.9128 631.7203 631.9244 632.8022 634.1615 635.1369 635.1896 636.3162 636.6925 637.5695 639.8983 642.5291 643.2858 647.7420 650.7701 657.2721 658.0187 878.1114 1200.4432 1212.5090 1214.9290 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 -0.080985 -0.011945 -0.014452 -0.001588 -0.264421 -0.429894 -0.323843 -0.083348 0.092958 -0.099572 -0.138726 -0.150532 -0.259946 -0.261656 0.388328 0.043841 0.419115 -0.038547 -0.227639 -0.146109 -0.227511 0.256969 -0.124804 -0.218588 0.277136 -0.243262 -0.193835 -0.120990 -0.138886 -0.182199 0.117894 0.118177 0.165585 0.108385 0.099760 0.091092 0.100054 0.103272 0.094645 0.134553 0.140066 0.146569 0.158180 0.147861 0.146276 0.157231 0.157934 0.159119 0.158278 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 35.0810 35.0119 35.0145 35.0016 8.2644 8.4299 8.3238 7.0833 5.9070 6.0996 6.1387 6.1505 6.2599 6.2617 5.6117 5.9562 5.5809 6.0385 6.2276 6.1461 6.2275 5.7430 6.1248 6.2186 5.7229 6.2433 6.1938 6.1210 6.1389 6.1822 0.8821 0.8818 0.8344 0.8916 0.9002 0.9089 0.8999 0.8967 0.9054 0.8654 0.8599 0.8534 0.8418 0.8521 0.8537 0.8428 0.8421 0.8409 0.8417 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 -0.0810 -0.0119 -0.0145 -0.0016 -0.2644 -0.4299 -0.3238 -0.0833 0.0930 -0.0996 -0.1387 -0.1505 -0.2599 -0.2617 0.3883 0.0438 0.4191 -0.0385 -0.2276 -0.1461 -0.2275 0.2570 -0.1248 -0.2186 0.2771 -0.2433 -0.1938 -0.1210 -0.1389 -0.1822 0.1179 0.1182 0.1656 0.1084 0.0998 0.0911 0.1001 0.1033 0.0946 0.1346 0.1401 0.1466 0.1582 0.1479 0.1463 0.1572 0.1579 0.1591 0.1583 1.1827 1.2235 1.2284 1.2301 2.1339 2.0792 2.0840 3.1064 3.8716 3.7378 3.8999 4.0686 3.9014 3.8993 4.1468 4.3435 3.7169 3.7743 4.0248 3.8991 3.9740 3.8060 3.9086 4.0018 3.6967 4.0137 3.9219 3.8834 3.8881 3.9066 1.0468 1.0248 0.9943 1.0030 1.0054 1.0038 1.0025 1.0001 1.0176 1.0129 1.0146 1.0019 0.9899 1.0061 1.0076 0.9964 0.9892 0.9900 0.9904 1.1827 1.2235 1.2284 1.2301 2.1339 2.0792 2.0840 3.1064 3.8716 3.7378 3.8999 4.0686 3.9014 3.8993 4.1468 4.3435 3.7169 3.7743 4.0248 3.8991 3.9740 3.8060 3.9086 4.0018 3.6967 4.0137 3.9219 3.8834 3.8881 3.9066 1.0468 1.0248 0.9943 1.0030 1.0054 1.0038 1.0025 1.0001 1.0176 1.0129 1.0146 1.0019 0.9899 1.0061 1.0076 0.9964 0.9892 0.9900 0.9904 -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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