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:3.8496,-2.5038,1.5626;2.8883,-2.7539,-1.7393;1.4557,.0298,-1.5114;4.5161,-.1978,-.9113;-2.1248,-.2492,.6483;-1.6068,-2.2999,-.0664;-3.9535,4.4172,.793;-2.9959,-.2069,-2.6114;.4801,-2.0034,2.3475;1.133,-1.9588,1.0027;-.0502,-1.0652,1.2767;2.4816,-1.3463,.7614;1.1057,-1.3258,3.5423;-.2746,-3.2585,2.708;-1.3079,-1.3105,.55;2.8188,-1.1114,-.7221;-3.3737,-.3254,-.0238;-4.2277,.8323,.4267;-3.1501,-.2701,-1.4749;-3.7288,2.1282,.3786;-5.5178,.5901,.8753;-4.5247,3.1812,.8042;-6.306,1.6552,1.2885;-5.8178,2.9508,1.2648;-4.725,5.5356,.6102;-5.6282,5.6325,-.4408;-4.5259,6.5993,1.477;-6.3423,6.8091,-.6115;-5.2379,7.7755,1.2862;-6.1516,7.8837,.2475;.9154,-2.8254,.3862;.1553,-.0183,1.4705;2.5711,-.384,1.2722;1.6406,-.41,3.2899;.3288,-1.0558,4.2597;1.8017,-1.9958,4.0479;.3974,-3.9571,3.2093;-1.091,-3.0336,3.3966;-.6927,-3.7727,1.845;-3.8841,-1.2677,.1965;-2.7273,2.3305,.0168;-5.9056,-.42,.9068;-7.3106,1.4739,1.6469;-6.4404,3.7662,1.6097;-5.772,4.805,-1.1247;-3.816,6.5086,2.2897;-7.0473,6.8866,-1.4292;-5.0801,8.6069,1.9611;-6.7092,8.8,.1052; 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 5432.6221568622 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 7.199e-06 Time for diagonalization 0.427 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.360 sec Total time needed 0.794 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:3.8496,-2.5038,1.5626;2.8883,-2.7539,-1.7393;1.4557,.0298,-1.5114;4.5161,-.1978,-.9113;-2.1248,-.2492,.6483;-1.6068,-2.2999,-.0664;-3.9535,4.4172,.793;-2.9959,-.2069,-2.6114;.4801,-2.0034,2.3475;1.133,-1.9588,1.0027;-.0502,-1.0652,1.2767;2.4816,-1.3463,.7614;1.1057,-1.3258,3.5423;-.2746,-3.2585,2.708;-1.3079,-1.3105,.55;2.8188,-1.1114,-.7221;-3.3737,-.3254,-.0238;-4.2277,.8323,.4267;-3.1501,-.2701,-1.4749;-3.7288,2.1282,.3786;-5.5178,.5901,.8753;-4.5247,3.1812,.8042;-6.306,1.6552,1.2885;-5.8178,2.9508,1.2648;-4.725,5.5356,.6102;-5.6282,5.6325,-.4408;-4.5259,6.5993,1.477;-6.3423,6.8091,-.6115;-5.2379,7.7755,1.2862;-6.1516,7.8837,.2475;.9154,-2.8254,.3862;.1553,-.0183,1.4705;2.5711,-.384,1.2722;1.6406,-.41,3.2899;.3288,-1.0558,4.2597;1.8017,-1.9958,4.0479;.3974,-3.9571,3.2093;-1.091,-3.0336,3.3966;-.6927,-3.7727,1.845;-3.8841,-1.2677,.1965;-2.7273,2.3305,.0168;-5.9056,-.42,.9068;-7.3106,1.4739,1.6469;-6.4404,3.7662,1.6097;-5.772,4.805,-1.1247;-3.816,6.5086,2.2897;-7.0473,6.8866,-1.4292;-5.0801,8.6069,1.9611;-6.7092,8.8,.1052; 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:3.8496,-2.5038,1.5626;2.8883,-2.7539,-1.7393;1.4557,.0298,-1.5114;4.5161,-.1978,-.9113;-2.1248,-.2492,.6483;-1.6068,-2.2999,-.0664;-3.9535,4.4172,.793;-2.9959,-.2069,-2.6114;.4801,-2.0034,2.3475;1.133,-1.9588,1.0027;-.0502,-1.0652,1.2767;2.4816,-1.3463,.7614;1.1057,-1.3258,3.5423;-.2746,-3.2585,2.708;-1.3079,-1.3105,.55;2.8188,-1.1114,-.7221;-3.3737,-.3254,-.0238;-4.2277,.8323,.4267;-3.1501,-.2701,-1.4749;-3.7288,2.1282,.3786;-5.5178,.5901,.8753;-4.5247,3.1812,.8042;-6.306,1.6552,1.2885;-5.8178,2.9508,1.2648;-4.725,5.5356,.6102;-5.6282,5.6325,-.4408;-4.5259,6.5993,1.477;-6.3423,6.8091,-.6115;-5.2379,7.7755,1.2862;-6.1516,7.8837,.2475;.9154,-2.8254,.3862;.1553,-.0183,1.4705;2.5711,-.384,1.2722;1.6406,-.41,3.2899;.3288,-1.0558,4.2597;1.8017,-1.9958,4.0479;.3974,-3.9571,3.2093;-1.091,-3.0336,3.3966;-.6927,-3.7727,1.845;-3.8841,-1.2677,.1965;-2.7273,2.3305,.0168;-5.9056,-.42,.9068;-7.3106,1.4739,1.6469;-6.4404,3.7662,1.6097;-5.772,4.805,-1.1247;-3.816,6.5086,2.2897;-7.0473,6.8866,-1.4292;-5.0801,8.6069,1.9611;-6.7092,8.8,.1052; 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 2628 GEPOL Volume 4379.6035 GEPOL Surface-area 1968.1233 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14655634 5432.62215686 -16859.76871320 -26696.88129730 9837.11258410 -0.03289286 -22834.81162536 11407.66506903 2.00170775 161.000085764595 161.000085764595 322.000171529191 -389.799352146867 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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148.9276 149.3007 149.7521 149.8842 150.1266 150.2831 150.6997 150.7782 151.0342 151.5806 151.9369 152.3302 152.4408 152.7288 153.6431 153.8693 154.5478 154.8061 155.0193 155.4757 155.8122 156.1670 156.3810 156.7813 156.9173 157.2138 157.2709 157.9353 158.3876 158.8717 159.1582 159.4940 159.5634 159.8066 160.1801 160.4491 161.2818 161.5212 161.9103 162.0272 162.8665 164.1431 164.5787 166.2159 167.0578 168.1511 169.2871 170.2233 171.3666 172.3076 172.6656 172.9849 173.9435 175.7582 177.5403 177.7736 178.5236 180.8985 182.3140 185.0024 186.5004 186.8848 187.2633 188.9452 189.7765 192.0088 192.3234 193.6197 195.6979 196.1057 198.9703 201.8738 205.3890 206.4749 206.8968 209.7567 211.5235 212.0737 212.8910 605.2381 618.0700 619.8493 625.4063 627.3426 631.0897 631.2563 631.7172 632.2684 633.7190 634.2714 635.1767 636.6223 636.7564 637.3777 639.8653 642.7914 643.4464 647.8056 650.8298 657.2843 658.0176 877.4893 1200.1599 1212.1960 1214.9406 -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 -0.081770 -0.011814 -0.013537 -0.001318 -0.273888 -0.427543 -0.325075 -0.086006 0.094292 -0.091018 -0.143053 -0.154504 -0.262971 -0.260241 0.385612 0.039576 0.430654 0.001671 -0.238407 -0.227838 -0.180291 0.232276 -0.143936 -0.170027 0.258779 -0.179323 -0.231798 -0.147312 -0.128281 -0.174006 0.116323 0.120640 0.166545 0.091612 0.109228 0.099424 0.099746 0.103750 0.094725 0.126961 0.136778 0.146917 0.160549 0.157268 0.159391 0.145967 0.159217 0.157845 0.158211 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 35.0818 35.0118 35.0135 35.0013 8.2739 8.4275 8.3251 7.0860 5.9057 6.0910 6.1431 6.1545 6.2630 6.2602 5.6144 5.9604 5.5693 5.9983 6.2384 6.2278 6.1803 5.7677 6.1439 6.1700 5.7412 6.1793 6.2318 6.1473 6.1283 6.1740 0.8837 0.8794 0.8335 0.9084 0.8908 0.9006 0.9003 0.8963 0.9053 0.8730 0.8632 0.8531 0.8395 0.8427 0.8406 0.8540 0.8408 0.8422 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 -0.0818 -0.0118 -0.0135 -0.0013 -0.2739 -0.4275 -0.3251 -0.0860 0.0943 -0.0910 -0.1431 -0.1545 -0.2630 -0.2602 0.3856 0.0396 0.4307 0.0017 -0.2384 -0.2278 -0.1803 0.2323 -0.1439 -0.1700 0.2588 -0.1793 -0.2318 -0.1473 -0.1283 -0.1740 0.1163 0.1206 0.1665 0.0916 0.1092 0.0994 0.0997 0.1037 0.0947 0.1270 0.1368 0.1469 0.1605 0.1573 0.1594 0.1460 0.1592 0.1578 0.1582 1.1826 1.2234 1.2285 1.2305 2.1589 2.0798 2.0769 3.1091 3.8678 3.7339 3.8891 4.0643 3.9013 3.9007 4.1714 4.3550 3.7148 3.7489 4.0174 4.0769 3.9478 3.8152 3.9226 3.9015 3.7044 3.9159 4.0042 3.8895 3.8876 3.8981 1.0473 1.0208 0.9943 1.0038 1.0027 1.0055 1.0025 0.9999 1.0169 1.0230 1.0278 1.0022 0.9915 0.9957 0.9954 1.0073 0.9903 0.9894 0.9903 1.1826 1.2234 1.2285 1.2305 2.1589 2.0798 2.0769 3.1091 3.8678 3.7339 3.8891 4.0643 3.9013 3.9007 4.1714 4.3550 3.7148 3.7489 4.0174 4.0769 3.9478 3.8152 3.9226 3.9015 3.7044 3.9159 4.0042 3.8895 3.8876 3.8981 1.0473 1.0208 0.9943 1.0038 1.0027 1.0055 1.0025 0.9999 1.0169 1.0230 1.0278 1.0022 0.9915 0.9957 0.9954 1.0073 0.9903 0.9894 0.9903 -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 1.0949 1.0826 1.1203 1.1501 0.8800 1.9210 0.9712 0.9111 3.0475 0.9570 0.8643 0.9470 0.9512 0.9348 0.8918 0.9661 1.0137 1.0154 0.9832 0.9953 0.9864 0.9869 0.9942 0.9872 0.9918 0.9834 0.9122 0.8971 0.9764 1.4012 1.3658 1.4466 0.9623 1.4364 0.9808 1.3451 1.4255 0.9755 0.9647 1.3594 1.3938 1.4180 0.9709 1.4250 0.9836 1.4088 0.9767 1.4087 0.9778 0.9810 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 -0.028248509 -11427.174804845652 -162.45279 160.84114 -1.61165 74.96255 -73.82218 1.14037 52.21603 -49.20305 3.01297 3.60220 9.15607