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:3.4661,-1.8889,-1.4139;3.2244,.9492,.5668;1.4647,-.665,2.5987;4.3334,-1.6806,1.9005;-2.5338,-.9998,.8632;-1.439,.6248,-.2106;-5.6154,2.8638,-2.3479;-5.2347,-1.2541,2.7551;-.0309,-1.9873,-1.4013;.8853,-1.1504,-.5629;-.4562,-1.5504,-.0083;2.1527,-1.6889,.0336;.1997,-3.4694,-1.5712;-.6361,-1.344,-2.6241;-1.4843,-.5105,.1844;2.7591,-.8298,1.1571;-3.6456,-.1254,1.0159;-4.374,.1016,-.2885;-4.5226,-.7773,1.9907;-4.6539,1.4006,-.6832;-4.7357,-.9793,-1.0834;-5.2859,1.6208,-1.9006;-5.3784,-.7438,-2.2887;-5.6486,.5501,-2.7068;-4.8606,3.9581,-2.0163;-3.4711,3.9387,-2.0455;-5.5475,5.1234,-1.7082;-2.7733,5.1007,-1.749;-4.8359,6.281,-1.4274;-3.4482,6.2741,-1.4395;.9501,-.1176,-.8906;-.4847,-2.356,.7171;2,-2.6915,.4424;-.7452,-3.9633,-1.8053;.8845,-3.665,-2.3971;.5981,-3.952,-.6785;-.0012,-1.5371,-3.4904;-1.6204,-1.7666,-2.8355;-.7439,-.2648,-2.536;-3.3347,.8315,1.4485;-4.3691,2.2279,-.045;-4.521,-1.9942,-.7728;-5.6649,-1.576,-2.918;-6.1403,.7316,-3.6543;-2.9305,3.0333,-2.2934;-6.6303,5.1238,-1.6941;-1.6912,5.0853,-1.7669;-5.3737,7.1899,-1.1901;-2.8961,7.1764,-1.2121; 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 5541.2932764139 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 6.803e-06 Time for diagonalization 0.425 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.371 sec Total time needed 0.803 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:3.4661,-1.8889,-1.4139;3.2244,.9492,.5668;1.4647,-.665,2.5987;4.3334,-1.6806,1.9005;-2.5338,-.9998,.8632;-1.439,.6248,-.2106;-5.6154,2.8638,-2.3479;-5.2347,-1.2541,2.7551;-.0309,-1.9873,-1.4013;.8853,-1.1504,-.5629;-.4562,-1.5504,-.0084;2.1527,-1.6889,.0336;.1997,-3.4694,-1.5712;-.6361,-1.344,-2.6241;-1.4843,-.5105,.1844;2.7591,-.8298,1.1571;-3.6456,-.1254,1.0159;-4.374,.1016,-.2885;-4.5226,-.7773,1.9907;-4.6539,1.4006,-.6832;-4.7357,-.9793,-1.0834;-5.2859,1.6208,-1.9006;-5.3784,-.7438,-2.2887;-5.6486,.5501,-2.7068;-4.8606,3.9581,-2.0163;-3.4711,3.9387,-2.0455;-5.5475,5.1234,-1.7082;-2.7733,5.1007,-1.749;-4.8359,6.281,-1.4274;-3.4482,6.2741,-1.4395;.9501,-.1176,-.8906;-.4847,-2.356,.7171;2,-2.6915,.4424;-.7452,-3.9633,-1.8053;.8845,-3.665,-2.3971;.5981,-3.952,-.6785;-.0012,-1.5371,-3.4904;-1.6204,-1.7666,-2.8355;-.7439,-.2648,-2.536;-3.3347,.8315,1.4485;-4.3691,2.2279,-.045;-4.521,-1.9942,-.7728;-5.6649,-1.576,-2.918;-6.1403,.7316,-3.6543;-2.9305,3.0333,-2.2934;-6.6303,5.1238,-1.6941;-1.6912,5.0853,-1.7669;-5.3737,7.1899,-1.1901;-2.8961,7.1764,-1.2121; 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:3.4661,-1.8889,-1.4139;3.2244,.9492,.5668;1.4647,-.665,2.5987;4.3334,-1.6806,1.9005;-2.5338,-.9998,.8632;-1.439,.6248,-.2106;-5.6154,2.8638,-2.3479;-5.2347,-1.2541,2.7551;-.0309,-1.9873,-1.4013;.8853,-1.1504,-.5629;-.4562,-1.5504,-.0083;2.1527,-1.6889,.0336;.1997,-3.4694,-1.5712;-.6361,-1.344,-2.6241;-1.4843,-.5105,.1844;2.7591,-.8298,1.1571;-3.6456,-.1254,1.0159;-4.374,.1016,-.2885;-4.5226,-.7773,1.9907;-4.6539,1.4006,-.6832;-4.7357,-.9793,-1.0834;-5.2859,1.6208,-1.9006;-5.3784,-.7438,-2.2887;-5.6486,.5501,-2.7068;-4.8606,3.9581,-2.0163;-3.4711,3.9387,-2.0455;-5.5475,5.1234,-1.7082;-2.7733,5.1007,-1.749;-4.8359,6.281,-1.4274;-3.4482,6.2741,-1.4395;.9501,-.1176,-.8906;-.4847,-2.356,.7171;2,-2.6915,.4424;-.7452,-3.9633,-1.8053;.8845,-3.665,-2.3971;.5981,-3.952,-.6785;-.0012,-1.5371,-3.4904;-1.6204,-1.7666,-2.8355;-.7439,-.2648,-2.536;-3.3347,.8315,1.4485;-4.3691,2.2279,-.045;-4.521,-1.9942,-.7728;-5.6649,-1.576,-2.918;-6.1403,.7316,-3.6543;-2.9305,3.0333,-2.2934;-6.6303,5.1238,-1.6941;-1.6912,5.0853,-1.7669;-5.3737,7.1899,-1.1901;-2.8961,7.1764,-1.2121; 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 2647 GEPOL Volume 4361.7172 GEPOL Surface-area 1992.2328 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.14544692 5541.29327641 -16968.43872333 -26913.00461595 9944.56589261 -0.03080898 -22834.80748128 11407.66203436 2.00170792 161.000000232442 161.000000232442 322.000000464885 -389.799881473490 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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149.0588 149.4577 149.8575 150.0433 150.1124 150.3950 150.6923 150.9423 151.2454 151.7594 152.2822 152.3410 152.4691 152.9011 153.3472 153.9922 154.4927 154.8324 154.9150 155.7843 155.8191 155.9706 156.1453 156.6684 156.9961 157.2138 157.2894 157.8480 158.0904 158.9096 159.2271 159.6391 159.8070 160.2481 160.3692 160.6803 160.9284 161.9604 162.2729 162.4298 162.6217 163.2349 164.4079 165.4833 167.0221 167.9600 169.2015 170.2377 171.7325 172.3180 172.7677 172.9303 174.5552 175.4259 177.6747 177.9893 179.0022 180.9334 182.6226 185.3908 186.4418 186.9682 187.4383 189.1404 189.5303 192.1879 192.4054 193.2870 195.1203 196.6976 199.1436 202.2931 204.9899 206.4941 207.0466 209.7991 211.2852 211.7173 212.8238 605.0514 618.1161 621.0918 625.6893 627.2322 630.6620 631.5551 631.9283 632.4915 634.0483 634.2426 635.1677 636.6955 636.7665 637.6872 639.7368 642.6418 643.4174 648.1883 650.8803 657.3129 658.0596 876.1938 1200.7268 1212.8281 1214.9594 -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 -0.082238 -0.011032 -0.012816 -0.001212 -0.271068 -0.426599 -0.324649 -0.085976 0.097539 -0.086328 -0.147786 -0.155722 -0.263849 -0.259925 0.378335 0.034275 0.404557 0.031860 -0.225075 -0.203971 -0.254835 0.296169 -0.111990 -0.231322 0.295248 -0.202705 -0.252783 -0.139924 -0.117486 -0.185695 0.116533 0.119970 0.167621 0.108579 0.099487 0.092048 0.102038 0.100253 0.095301 0.139567 0.144219 0.146335 0.159091 0.148424 0.157746 0.145464 0.158962 0.157728 0.157635 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 35.0822 35.0110 35.0128 35.0012 8.2711 8.4266 8.3246 7.0860 5.9025 6.0863 6.1478 6.1557 6.2638 6.2599 5.6217 5.9657 5.5954 5.9681 6.2251 6.2040 6.2548 5.7038 6.1120 6.2313 5.7048 6.2027 6.2528 6.1399 6.1175 6.1857 0.8835 0.8800 0.8324 0.8914 0.9005 0.9080 0.8980 0.8997 0.9047 0.8604 0.8558 0.8537 0.8409 0.8516 0.8423 0.8545 0.8410 0.8423 0.8424 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 -0.0822 -0.0110 -0.0128 -0.0012 -0.2711 -0.4266 -0.3246 -0.0860 0.0975 -0.0863 -0.1478 -0.1557 -0.2638 -0.2599 0.3783 0.0343 0.4046 0.0319 -0.2251 -0.2040 -0.2548 0.2962 -0.1120 -0.2313 0.2952 -0.2027 -0.2528 -0.1399 -0.1175 -0.1857 0.1165 0.1200 0.1676 0.1086 0.0995 0.0920 0.1020 0.1003 0.0953 0.1396 0.1442 0.1463 0.1591 0.1484 0.1577 0.1455 0.1590 0.1577 0.1576 1.1819 1.2231 1.2247 1.2305 2.1325 2.0850 2.0904 3.1127 3.8745 3.7402 3.8665 4.0570 3.8969 3.9007 4.1916 4.3530 3.7306 3.5814 4.0739 3.9483 3.9686 3.7286 3.8979 4.0087 3.6828 3.9169 4.0155 3.8896 3.8788 3.9107 1.0451 1.0226 0.9942 1.0027 1.0056 1.0043 1.0039 1.0017 1.0147 1.0182 1.0063 1.0121 0.9889 1.0055 0.9981 1.0084 0.9903 0.9891 0.9905 1.1819 1.2231 1.2247 1.2305 2.1325 2.0850 2.0904 3.1127 3.8745 3.7402 3.8665 4.0570 3.8969 3.9007 4.1916 4.3530 3.7306 3.5814 4.0739 3.9483 3.9686 3.7286 3.8979 4.0087 3.6828 3.9169 4.0155 3.8896 3.8788 3.9107 1.0451 1.0226 0.9942 1.0027 1.0056 1.0043 1.0039 1.0017 1.0147 1.0182 1.0063 1.0121 0.9889 1.0055 0.9981 1.0084 0.9903 0.9891 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 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