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:3.8816,-1.0866,.1894;1.7478,1.5824,.4936;-.4348,-.2959,1.7284;2.3739,-.04,3.1128;-2.2291,-2.7248,-.7936;-1.3595,-1.1682,-2.1397;-3.786,2.6884,-.5923;-4.269,-2.1056,-3.4952;1.3331,-2.7531,-1.5469;1.2299,-1.5137,-.7185;.0734,-2.4885,-.7448;1.9683,-1.3052,.5705;2.1465,-3.9367,-1.081;1.341,-2.5814,-3.0456;-1.204,-2.0377,-1.3225;1.4727,-.1053,1.3982;-3.55,-2.2293,-.9867;-3.756,-.9484,-.2137;-3.9073,-2.1343,-2.4056;-3.7367,.296,-.824;-3.8818,-1.05,1.1693;-3.8016,1.4412,-.0391;-3.9765,.1001,1.9359;-3.9227,1.3515,1.3385;-2.9138,2.9769,-1.6079;-1.6379,2.4296,-1.6763;-3.3409,3.8947,-2.5574;-.7963,2.8,-2.715;-2.4823,4.2663,-3.5816;-1.2105,3.7173,-3.6705;1.0801,-.6121,-1.3049;-.0348,-3.1275,.1245;1.8911,-2.1907,1.2068;1.7463,-4.8524,-1.5196;3.1846,-3.8453,-1.4018;2.1376,-4.0689,.0011;2.3697,-2.4774,-3.3947;.9117,-3.4561,-3.537;.7928,-1.7032,-3.3796;-4.1895,-3.0105,-.5688;-3.6619,.3837,-1.9007;-3.9077,-2.0226,1.6452;-4.0814,.0254,3.0103;-3.9765,2.2521,1.9367;-1.2958,1.7223,-.9321;-4.336,4.3165,-2.491;.1938,2.3662,-2.774;-2.8171,4.9836,-4.3197;-.547,4.0021,-4.4763; 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 5992.1408218857 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 6.383e-06 Time for diagonalization 0.417 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.359 sec Total time needed 0.785 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:3.8816,-1.0866,.1894;1.7478,1.5824,.4936;-.4348,-.2958,1.7284;2.3739,-.04,3.1128;-2.2291,-2.7248,-.7936;-1.3595,-1.1682,-2.1397;-3.786,2.6884,-.5923;-4.269,-2.1056,-3.4952;1.3331,-2.7531,-1.5469;1.2299,-1.5137,-.7185;.0734,-2.4885,-.7448;1.9683,-1.3052,.5705;2.1465,-3.9367,-1.081;1.341,-2.5814,-3.0456;-1.204,-2.0377,-1.3225;1.4727,-.1053,1.3982;-3.55,-2.2293,-.9867;-3.756,-.9484,-.2137;-3.9073,-2.1343,-2.4056;-3.7367,.296,-.824;-3.8818,-1.05,1.1693;-3.8016,1.4412,-.0391;-3.9765,.1001,1.9359;-3.9227,1.3515,1.3385;-2.9138,2.9769,-1.6079;-1.6379,2.4296,-1.6763;-3.3409,3.8947,-2.5574;-.7963,2.8,-2.715;-2.4823,4.2663,-3.5816;-1.2105,3.7173,-3.6705;1.0801,-.6121,-1.3049;-.0348,-3.1275,.1245;1.8911,-2.1907,1.2068;1.7463,-4.8523,-1.5196;3.1846,-3.8453,-1.4018;2.1376,-4.0689,.0011;2.3697,-2.4774,-3.3947;.9117,-3.4561,-3.537;.7928,-1.7032,-3.3796;-4.1895,-3.0105,-.5688;-3.6619,.3837,-1.9007;-3.9077,-2.0226,1.6452;-4.0814,.0254,3.0103;-3.9765,2.2521,1.9367;-1.2958,1.7223,-.9321;-4.336,4.3165,-2.491;.1938,2.3662,-2.774;-2.8171,4.9836,-4.3197;-.547,4.0021,-4.4763; 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:3.8816,-1.0866,.1894;1.7478,1.5824,.4936;-.4348,-.2959,1.7284;2.3739,-.04,3.1128;-2.2291,-2.7248,-.7936;-1.3595,-1.1682,-2.1397;-3.786,2.6884,-.5923;-4.269,-2.1056,-3.4952;1.3331,-2.7531,-1.5469;1.2299,-1.5137,-.7185;.0734,-2.4885,-.7448;1.9683,-1.3052,.5705;2.1465,-3.9367,-1.081;1.341,-2.5814,-3.0456;-1.204,-2.0377,-1.3225;1.4727,-.1053,1.3982;-3.55,-2.2293,-.9867;-3.756,-.9484,-.2137;-3.9073,-2.1343,-2.4056;-3.7367,.296,-.824;-3.8818,-1.05,1.1693;-3.8016,1.4412,-.0391;-3.9765,.1001,1.9359;-3.9227,1.3515,1.3385;-2.9138,2.9769,-1.6079;-1.6379,2.4296,-1.6763;-3.3409,3.8947,-2.5574;-.7963,2.8,-2.715;-2.4823,4.2663,-3.5816;-1.2105,3.7173,-3.6705;1.0801,-.6121,-1.3049;-.0348,-3.1275,.1245;1.8911,-2.1907,1.2068;1.7463,-4.8524,-1.5196;3.1846,-3.8453,-1.4018;2.1376,-4.0689,.0011;2.3697,-2.4774,-3.3947;.9117,-3.4561,-3.537;.7928,-1.7032,-3.3796;-4.1895,-3.0105,-.5688;-3.6619,.3837,-1.9007;-3.9077,-2.0226,1.6452;-4.0814,.0254,3.0103;-3.9765,2.2521,1.9367;-1.2958,1.7223,-.9321;-4.336,4.3165,-2.491;.1938,2.3662,-2.774;-2.8171,4.9836,-4.3197;-.547,4.0021,-4.4763; 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 2487 GEPOL Volume 4238.3144 GEPOL Surface-area 1772.4833 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14267884 5992.14082189 -17419.28350073 -27815.43093314 10396.14743241 -0.03225906 -22834.78934570 11407.64666686 2.00170903 161.000264168487 161.000264168487 322.000528336974 -389.807261215584 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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149.2739 149.5739 149.7819 149.9398 150.2193 150.5851 150.7735 150.9736 151.1753 151.7675 152.0108 152.4627 152.8251 153.0164 153.8731 154.0522 154.6259 154.9505 155.1443 155.4810 155.9755 156.0454 156.2782 156.8582 157.1153 157.2545 157.4260 157.6554 158.0762 158.7617 159.2198 159.5408 159.6415 160.1219 160.4122 160.4583 161.4034 161.4699 161.8713 162.4854 162.7862 163.5561 164.1587 164.5302 166.8335 168.4042 169.7946 170.5228 171.6508 172.3596 172.6275 173.1133 174.5985 176.8036 177.8116 179.5670 180.2579 180.8366 182.8190 185.3488 186.3171 186.8936 187.5150 189.3488 189.5989 192.3098 192.4449 193.8798 195.4730 196.7994 199.6450 202.3022 204.7503 206.5530 207.7719 210.0957 211.9289 213.1266 216.9885 606.2191 618.2368 622.3051 625.3112 627.9129 630.7671 631.8701 632.3560 632.6358 634.2882 635.1918 635.3529 636.6500 636.8611 638.0593 640.3553 641.7333 643.2896 647.8420 650.9765 657.3014 658.1344 877.7300 1202.5034 1211.4179 1215.0207 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 -0.081381 -0.020209 -0.027360 -0.006288 -0.274558 -0.433927 -0.327153 -0.079796 0.090747 -0.100757 -0.087131 -0.168140 -0.262339 -0.261211 0.372845 0.083572 0.460874 -0.000240 -0.246584 -0.159028 -0.269506 0.245673 -0.133244 -0.196539 0.277323 -0.136230 -0.243220 -0.127058 -0.126240 -0.180596 0.115392 0.112684 0.165516 0.109251 0.099225 0.090536 0.099218 0.103028 0.094440 0.145616 0.143161 0.141632 0.159427 0.147256 0.086257 0.145310 0.146073 0.156429 0.157253 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 35.0814 35.0202 35.0274 35.0063 8.2746 8.4339 8.3272 7.0798 5.9093 6.1008 6.0871 6.1681 6.2623 6.2612 5.6272 5.9164 5.5391 6.0002 6.2466 6.1590 6.2695 5.7543 6.1332 6.1965 5.7227 6.1362 6.2432 6.1271 6.1262 6.1806 0.8846 0.8873 0.8345 0.8907 0.9008 0.9095 0.9008 0.8970 0.9056 0.8544 0.8568 0.8584 0.8406 0.8527 0.9137 0.8547 0.8539 0.8436 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 -0.0814 -0.0202 -0.0274 -0.0063 -0.2746 -0.4339 -0.3272 -0.0798 0.0907 -0.1008 -0.0871 -0.1681 -0.2623 -0.2612 0.3728 0.0836 0.4609 -0.0002 -0.2466 -0.1590 -0.2695 0.2457 -0.1332 -0.1965 0.2773 -0.1362 -0.2432 -0.1271 -0.1262 -0.1806 0.1154 0.1127 0.1655 0.1093 0.0992 0.0905 0.0992 0.1030 0.0944 0.1456 0.1432 0.1416 0.1594 0.1473 0.0863 0.1453 0.1461 0.1564 0.1573 1.1829 1.2208 1.2337 1.2289 2.1327 2.0596 2.0902 3.1061 3.8878 3.7467 3.8638 4.0730 3.8971 3.8971 4.1372 4.2916 3.8541 3.5679 4.0656 3.9131 3.9394 3.7974 3.8370 3.9789 3.7534 3.8796 3.9893 3.8803 3.8949 3.9262 1.0332 1.0297 0.9931 1.0030 1.0052 1.0038 1.0019 0.9999 1.0196 0.9918 1.0164 1.0088 0.9901 1.0036 1.0282 1.0083 0.9955 0.9891 0.9907 1.1829 1.2208 1.2337 1.2289 2.1327 2.0596 2.0902 3.1061 3.8878 3.7467 3.8638 4.0730 3.8971 3.8971 4.1372 4.2916 3.8541 3.5679 4.0656 3.9131 3.9394 3.7974 3.8370 3.9789 3.7534 3.8796 3.9893 3.8803 3.8949 3.9262 1.0332 1.0297 0.9931 1.0030 1.0052 1.0038 1.0019 0.9999 1.0196 0.9918 1.0164 1.0088 0.9901 1.0036 1.0282 1.0083 0.9955 0.9891 0.9907 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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