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:3.857,.1268,.7577;2.1923,-2.1751,2.7566;.9555,-3.4492,.1719;4.0582,-3.2914,.486;-2.2406,-.6276,-1.268;-1.7883,-.3794,.9071;-3.1655,4.2576,-1.533;-4.8801,-1.2151,-3.1621;.7507,.9644,-.5602;1.1023,-.2144,.2954;-.0117,-.3437,-.7043;2.3738,-.99,.118;1.6019,1.3532,-1.7443;.1208,2.1506,.1268;-1.4025,-.4577,-.2309;2.4067,-2.3452,.8443;-3.6281,-.5266,-.9744;-4.0249,.8791,-.5834;-4.3106,-.9192,-2.2077;-3.4811,1.9573,-1.2683;-4.9211,1.0818,.4546;-3.8157,3.2462,-.8838;-5.2658,2.3782,.8104;-4.7118,3.4674,.1561;-3.7889,5.4581,-1.7687;-3.0285,6.6046,-1.5929;-5.0957,5.5334,-2.2336;-3.5818,7.8416,-1.8918;-5.6394,6.7785,-2.517;-4.8889,7.9349,-2.3495;.7826,-.1105,1.3272;.1942,-.8728,-1.6285;2.5753,-1.1815,-.9393;2.0489,.5012,-2.2557;.989,1.8817,-2.476;2.4034,2.0265,-1.4394;.9043,2.8352,.4552;-.5287,2.6977,-.5588;-.4623,1.8809,1.0052;-3.9242,-1.2347,-.1935;-2.7856,1.8117,-2.0861;-5.3387,.2378,.9882;-5.9589,2.5459,1.6236;-4.9701,4.4719,.4651;-2.0099,6.527,-1.2346;-5.6859,4.638,-2.3825;-2.9861,8.7351,-1.7592;-6.6573,6.84,-2.8785;-5.3192,8.9009,-2.5771; 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 5486.2997612135 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 6.324e-06 Time for diagonalization 0.472 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.321 sec Total time needed 0.807 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:3.857,.1268,.7577;2.1923,-2.1751,2.7566;.9555,-3.4492,.1719;4.0582,-3.2914,.486;-2.2406,-.6276,-1.268;-1.7883,-.3794,.9071;-3.1655,4.2576,-1.533;-4.8801,-1.2151,-3.1621;.7507,.9644,-.5602;1.1023,-.2144,.2954;-.0117,-.3437,-.7043;2.3738,-.99,.118;1.6019,1.3532,-1.7443;.1208,2.1506,.1268;-1.4025,-.4577,-.2309;2.4067,-2.3452,.8443;-3.6281,-.5266,-.9744;-4.0249,.8791,-.5834;-4.3106,-.9192,-2.2077;-3.4811,1.9573,-1.2683;-4.9211,1.0818,.4546;-3.8157,3.2462,-.8838;-5.2658,2.3782,.8104;-4.7118,3.4674,.1561;-3.7889,5.4581,-1.7687;-3.0285,6.6046,-1.5929;-5.0957,5.5334,-2.2336;-3.5818,7.8416,-1.8917;-5.6394,6.7785,-2.517;-4.8889,7.9349,-2.3495;.7826,-.1105,1.3272;.1942,-.8728,-1.6285;2.5753,-1.1815,-.9393;2.0489,.5012,-2.2557;.989,1.8817,-2.476;2.4034,2.0265,-1.4394;.9043,2.8352,.4552;-.5287,2.6977,-.5588;-.4623,1.8809,1.0052;-3.9242,-1.2347,-.1935;-2.7856,1.8117,-2.0861;-5.3386,.2378,.9882;-5.9589,2.5459,1.6236;-4.9701,4.4719,.4651;-2.0099,6.527,-1.2346;-5.6859,4.638,-2.3825;-2.9861,8.7351,-1.7592;-6.6573,6.84,-2.8785;-5.3192,8.9009,-2.5771; 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 "WATER" 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:3.857,.1268,.7577;2.1923,-2.1751,2.7566;.9555,-3.4492,.1719;4.0582,-3.2914,.486;-2.2406,-.6276,-1.268;-1.7883,-.3794,.9071;-3.1655,4.2576,-1.533;-4.8801,-1.2151,-3.1621;.7507,.9644,-.5602;1.1023,-.2144,.2954;-.0117,-.3437,-.7043;2.3738,-.99,.118;1.6019,1.3532,-1.7443;.1208,2.1506,.1268;-1.4025,-.4577,-.2309;2.4067,-2.3452,.8443;-3.6281,-.5266,-.9744;-4.0249,.8791,-.5834;-4.3106,-.9192,-2.2077;-3.4811,1.9573,-1.2683;-4.9211,1.0818,.4546;-3.8157,3.2462,-.8838;-5.2658,2.3782,.8104;-4.7118,3.4674,.1561;-3.7889,5.4581,-1.7687;-3.0285,6.6046,-1.5929;-5.0957,5.5334,-2.2336;-3.5818,7.8416,-1.8918;-5.6394,6.7785,-2.517;-4.8889,7.9349,-2.3495;.7826,-.1105,1.3272;.1942,-.8728,-1.6285;2.5753,-1.1815,-.9393;2.0489,.5012,-2.2557;.989,1.8817,-2.476;2.4034,2.0265,-1.4394;.9043,2.8352,.4552;-.5287,2.6977,-.5588;-.4623,1.8809,1.0052;-3.9242,-1.2347,-.1935;-2.7856,1.8117,-2.0861;-5.3387,.2378,.9882;-5.9589,2.5459,1.6236;-4.9701,4.4719,.4651;-2.0099,6.527,-1.2346;-5.6859,4.638,-2.3825;-2.9861,8.7351,-1.7592;-6.6573,6.84,-2.8785;-5.3192,8.9009,-2.5771; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2651 GEPOL Volume 4353.7230 GEPOL Surface-area 1993.7970 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12920459 5486.29976121 -16913.42896581 -26803.45545924 9890.02649343 -0.03674907 -22834.78780544 11407.65860085 2.00170680 161.000004152155 161.000004152155 322.000008304311 -389.800055501798 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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149.0047 149.6464 149.9369 150.2103 150.2706 150.3950 150.7694 151.2782 151.4039 151.7161 151.7934 152.4002 152.5341 153.1175 153.5027 154.2412 154.7428 154.8679 155.1615 155.3780 155.8386 155.9801 156.4408 156.6250 157.1919 157.3767 157.4689 158.0896 158.3058 159.1216 159.4288 159.6426 159.8348 160.0497 160.4370 160.7518 160.9884 161.5536 161.6481 162.3452 162.4091 164.2763 164.5966 165.3963 166.7478 167.8839 169.4431 169.8711 172.0093 172.0609 172.6448 173.1052 174.1084 175.2164 177.8178 177.9530 179.0109 180.6459 182.3353 185.3252 186.4240 187.3295 187.6896 189.0973 189.6590 191.8970 192.1693 193.1940 195.5763 196.1473 199.0376 202.3084 204.7567 206.8788 207.1135 209.7841 211.2302 211.7275 212.8715 605.1945 618.1711 621.4364 625.7601 627.5653 631.1934 631.2875 631.9118 632.4299 633.8514 634.3955 635.1783 636.6255 636.7876 637.7685 639.7824 642.2659 642.9899 648.4259 651.3017 657.4167 658.0213 876.0936 1201.1831 1213.2543 1215.4096 -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 -0.085051 -0.013174 -0.013607 -0.001400 -0.276271 -0.440048 -0.338730 -0.100316 0.113459 -0.095904 -0.149697 -0.156300 -0.266849 -0.267000 0.382945 0.036890 0.429509 0.042669 -0.223740 -0.298915 -0.207862 0.292581 -0.122962 -0.191853 0.275008 -0.248130 -0.187687 -0.129501 -0.153554 -0.181232 0.115757 0.124336 0.169410 0.094961 0.110434 0.098494 0.107542 0.097483 0.097080 0.147387 0.143006 0.149480 0.164209 0.161480 0.149956 0.160107 0.161144 0.162499 0.161958 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 35.0851 35.0132 35.0136 35.0014 8.2763 8.4400 8.3387 7.1003 5.8865 6.0959 6.1497 6.1563 6.2668 6.2670 5.6171 5.9631 5.5705 5.9573 6.2237 6.2989 6.2079 5.7074 6.1230 6.1919 5.7250 6.2481 6.1877 6.1295 6.1536 6.1812 0.8842 0.8757 0.8306 0.9050 0.8896 0.9015 0.8925 0.9025 0.9029 0.8526 0.8570 0.8505 0.8358 0.8385 0.8500 0.8399 0.8389 0.8375 0.8380 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 -0.0851 -0.0132 -0.0136 -0.0014 -0.2763 -0.4400 -0.3387 -0.1003 0.1135 -0.0959 -0.1497 -0.1563 -0.2668 -0.2670 0.3829 0.0369 0.4295 0.0427 -0.2237 -0.2989 -0.2079 0.2926 -0.1230 -0.1919 0.2750 -0.2481 -0.1877 -0.1295 -0.1536 -0.1812 0.1158 0.1243 0.1694 0.0950 0.1104 0.0985 0.1075 0.0975 0.0971 0.1474 0.1430 0.1495 0.1642 0.1615 0.1500 0.1601 0.1611 0.1625 0.1620 1.1804 1.2219 1.2241 1.2304 2.1235 2.0667 2.0412 3.1094 3.8559 3.7635 3.8491 4.0623 3.8950 3.8966 4.1943 4.3545 3.6871 3.5659 4.0882 4.0368 3.9913 3.6973 3.8956 3.9392 3.6929 4.0004 3.9101 3.8854 3.8908 3.8914 1.0449 1.0224 0.9930 1.0035 1.0027 1.0055 1.0045 1.0041 1.0141 1.0132 1.0253 1.0014 0.9887 0.9936 1.0057 0.9964 0.9886 0.9892 0.9890 1.1804 1.2219 1.2241 1.2304 2.1235 2.0667 2.0412 3.1094 3.8559 3.7635 3.8491 4.0623 3.8950 3.8966 4.1943 4.3545 3.6871 3.5659 4.0882 4.0368 3.9913 3.6973 3.8956 3.9392 3.6929 4.0004 3.9101 3.8854 3.8908 3.8914 1.0449 1.0224 0.9930 1.0035 1.0027 1.0055 1.0045 1.0041 1.0141 1.0132 1.0253 1.0014 0.9887 0.9936 1.0057 0.9964 0.9886 0.9892 0.9890 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 1.0462 1.0934 1.0860 1.1219 1.1548 0.8502 1.9350 0.9118 0.9321 3.0530 0.9624 0.8522 0.9463 0.9371 0.9486 0.8927 0.9656 1.0007 1.0139 0.9827 0.9950 0.9867 0.9860 0.9940 0.9857 0.9929 0.9872 0.8878 0.9372 0.9788 1.3323 1.3697 1.4066 0.9962 1.4316 0.9894 1.3677 1.4248 0.9774 0.9637 1.3819 1.3554 1.4308 0.9842 1.4185 0.9722 1.4030 0.9784 1.4101 0.9771 0.9818 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 -0.030380459 -11427.159585051493 -136.61663 136.49051 -0.12612 131.75010 -130.04057 1.70953 -53.80188 53.98809 0.18621 1.72426 4.38272