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:4.1116,-2.1753,-.535;2.1454,-2.8091,2.2322;-.4202,-2.3656,.4928;1.6498,-4.5699,-.3238;-1.1921,1.38,-.083;.3449,1.5523,1.5267;-5.2674,5.167,-1.2475;-2.7456,.2803,2.7029;2.3438,.8551,-.8457;2.0355,-.338,-.0028;.8984,.4936,-.5525;2.1962,-1.7549,-.4651;2.7599,.696,-2.2885;2.9983,2.0343,-.171;.043,1.1997,.4138;1.4775,-2.7899,.4191;-2.1599,1.9631,.7842;-3.3854,2.265,-.0361;-2.4728,1.0175,1.863;-3.7371,3.5905,-.241;-4.1312,1.2346,-.5978;-4.8404,3.8863,-1.033;-5.2375,1.5459,-1.3711;-5.5921,2.8677,-1.6;-4.3606,6.1974,-1.3299;-3.1739,6.0821,-2.0434;-4.7097,7.3926,-.7191;-2.3276,7.1782,-2.127;-3.8601,8.4849,-.8244;-2.6637,8.3813,-1.5203;2.2384,-.1842,1.0523;.3666,.0883,-1.4056;1.8255,-1.8798,-1.486;2.5036,1.5976,-2.8465;3.8388,.5572,-2.3636;2.2745,-.1419,-2.7882;2.7607,2.1121,.8873;4.0822,1.9449,-.257;2.7038,2.9658,-.6565;-1.7776,2.8787,1.2431;-3.1521,4.3782,.2175;-3.8587,.1995,-.4326;-5.8277,.7537,-1.8111;-6.4526,3.1079,-2.211;-2.906,5.1541,-2.5325;-5.6405,7.4682,-.1715;-1.4013,7.0884,-2.679;-4.1349,9.418,-.3506;-1.9997,9.2321,-1.5933; 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 5496.5768981229 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 7.138e-06 Time for diagonalization 0.497 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.338 sec Total time needed 0.851 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:4.1116,-2.1753,-.535;2.1454,-2.8091,2.2322;-.4202,-2.3656,.4928;1.6498,-4.5699,-.3238;-1.192,1.38,-.083;.3449,1.5523,1.5267;-5.2674,5.167,-1.2475;-2.7456,.2803,2.7029;2.3438,.8551,-.8457;2.0355,-.338,-.0028;.8984,.4936,-.5525;2.1962,-1.7549,-.4651;2.7599,.696,-2.2885;2.9983,2.0343,-.171;.043,1.1997,.4138;1.4776,-2.7899,.4191;-2.1599,1.9631,.7842;-3.3854,2.265,-.0361;-2.4728,1.0175,1.863;-3.7371,3.5905,-.241;-4.1312,1.2346,-.5978;-4.8404,3.8863,-1.033;-5.2375,1.5459,-1.3711;-5.5921,2.8677,-1.6;-4.3606,6.1974,-1.3299;-3.1739,6.0821,-2.0434;-4.7097,7.3926,-.7191;-2.3276,7.1782,-2.127;-3.8601,8.4849,-.8244;-2.6637,8.3813,-1.5203;2.2384,-.1842,1.0523;.3666,.0883,-1.4056;1.8255,-1.8798,-1.486;2.5036,1.5976,-2.8465;3.8388,.5572,-2.3636;2.2745,-.1419,-2.7882;2.7607,2.1121,.8873;4.0822,1.9449,-.257;2.7038,2.9658,-.6565;-1.7776,2.8787,1.2431;-3.1521,4.3782,.2175;-3.8587,.1995,-.4326;-5.8277,.7537,-1.8111;-6.4526,3.1079,-2.211;-2.906,5.1541,-2.5325;-5.6405,7.4682,-.1715;-1.4013,7.0884,-2.679;-4.1349,9.418,-.3506;-1.9997,9.2321,-1.5933; 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:4.1116,-2.1753,-.535;2.1454,-2.8091,2.2322;-.4202,-2.3656,.4928;1.6498,-4.5699,-.3238;-1.1921,1.38,-.083;.3449,1.5523,1.5267;-5.2674,5.167,-1.2475;-2.7456,.2803,2.7029;2.3438,.8551,-.8457;2.0355,-.338,-.0028;.8984,.4936,-.5525;2.1962,-1.7549,-.4651;2.7599,.696,-2.2885;2.9983,2.0343,-.171;.043,1.1997,.4138;1.4775,-2.7899,.4191;-2.1599,1.9631,.7842;-3.3854,2.265,-.0361;-2.4728,1.0175,1.863;-3.7371,3.5905,-.241;-4.1312,1.2346,-.5978;-4.8404,3.8863,-1.033;-5.2375,1.5459,-1.3711;-5.5921,2.8677,-1.6;-4.3606,6.1974,-1.3299;-3.1739,6.0821,-2.0434;-4.7097,7.3926,-.7191;-2.3276,7.1782,-2.127;-3.8601,8.4849,-.8244;-2.6637,8.3813,-1.5203;2.2384,-.1842,1.0523;.3666,.0883,-1.4056;1.8255,-1.8798,-1.486;2.5036,1.5976,-2.8465;3.8388,.5572,-2.3636;2.2745,-.1419,-2.7882;2.7607,2.1121,.8873;4.0822,1.9449,-.257;2.7038,2.9658,-.6565;-1.7776,2.8787,1.2431;-3.1521,4.3782,.2175;-3.8587,.1995,-.4326;-5.8277,.7537,-1.8111;-6.4526,3.1079,-2.211;-2.906,5.1541,-2.5325;-5.6405,7.4682,-.1715;-1.4013,7.0884,-2.679;-4.1349,9.418,-.3506;-1.9997,9.2321,-1.5933; 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 2609 GEPOL Volume 4331.6184 GEPOL Surface-area 1943.2035 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.13049226 5496.57689812 -16923.70739038 -26824.32465458 9900.61726420 -0.03901059 -22834.78304555 11407.65255329 2.00170744 161.000046290354 161.000046290354 322.000092580708 -389.799224666401 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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148.9543 149.1157 149.7581 149.9022 150.3234 150.3353 150.6414 150.9066 151.1143 151.9096 152.0712 152.3601 152.4412 152.7035 153.7897 153.9817 154.4431 154.8620 154.8929 155.6034 155.8255 155.9840 156.2757 156.5600 157.0410 157.1720 157.2152 158.0224 158.3479 158.8653 159.1582 159.6168 159.6419 159.9033 160.1670 160.4574 161.1908 161.4363 161.8972 162.0644 162.8215 163.2607 164.3885 166.2868 167.3067 168.0734 169.4376 170.1971 171.2959 171.6225 172.4419 172.7603 174.3091 175.8129 177.4774 177.9613 178.2485 180.5461 182.2718 185.2580 186.3432 186.7424 187.4097 188.8676 189.3747 192.0549 192.2760 193.2663 195.0906 195.9887 198.7963 201.9945 205.2747 206.4734 207.0456 209.8293 211.6008 212.6192 213.3296 605.2546 618.0324 619.5630 625.3231 627.4930 630.4489 631.3005 631.8872 632.4933 634.0900 634.2006 635.1241 636.6783 636.7916 637.4890 640.0015 642.4659 643.4175 647.8590 650.9663 657.2239 657.9820 878.0438 1200.2562 1213.0576 1214.6035 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 -0.082224 -0.013685 -0.016897 -0.003083 -0.268079 -0.454361 -0.336907 -0.092634 0.099250 -0.104565 -0.133285 -0.151586 -0.260075 -0.261620 0.388580 0.046817 0.440953 0.003537 -0.244757 -0.175052 -0.222598 0.270526 -0.138356 -0.219270 0.292010 -0.199890 -0.253133 -0.141436 -0.122887 -0.190351 0.119910 0.121968 0.170369 0.109137 0.098622 0.093724 0.093368 0.098661 0.105712 0.127247 0.149572 0.147848 0.162632 0.150604 0.159877 0.148873 0.163341 0.161887 0.161707 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 35.0137 35.0169 35.0031 8.2681 8.4544 8.3369 7.0926 5.9008 6.1046 6.1333 6.1516 6.2601 6.2616 5.6114 5.9532 5.5590 5.9965 6.2448 6.1751 6.2226 5.7295 6.1384 6.2193 5.7080 6.1999 6.2531 6.1414 6.1229 6.1904 0.8801 0.8780 0.8296 0.8909 0.9014 0.9063 0.9066 0.9013 0.8943 0.8728 0.8504 0.8522 0.8374 0.8494 0.8401 0.8511 0.8367 0.8381 0.8383 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 -0.0137 -0.0169 -0.0031 -0.2681 -0.4544 -0.3369 -0.0926 0.0992 -0.1046 -0.1333 -0.1516 -0.2601 -0.2616 0.3886 0.0468 0.4410 0.0035 -0.2448 -0.1751 -0.2226 0.2705 -0.1384 -0.2193 0.2920 -0.1999 -0.2531 -0.1414 -0.1229 -0.1904 0.1199 0.1220 0.1704 0.1091 0.0986 0.0937 0.0934 0.0987 0.1057 0.1272 0.1496 0.1478 0.1626 0.1506 0.1599 0.1489 0.1633 0.1619 0.1617 1.1818 1.2219 1.2302 1.2294 2.1562 2.0461 2.0716 3.1037 3.8704 3.7382 3.8966 4.0610 3.9025 3.8972 4.1491 4.3385 3.6996 3.6996 4.0314 3.9213 3.9870 3.7428 3.9234 4.0024 3.6695 3.9141 4.0105 3.8819 3.8761 3.9029 1.0447 1.0233 0.9919 1.0028 1.0054 1.0034 1.0174 1.0021 0.9996 1.0228 1.0032 1.0056 0.9885 1.0045 0.9954 1.0072 0.9888 0.9879 0.9894 1.1818 1.2219 1.2302 1.2294 2.1562 2.0461 2.0716 3.1037 3.8704 3.7382 3.8966 4.0610 3.9025 3.8972 4.1491 4.3385 3.6996 3.6996 4.0314 3.9213 3.9870 3.7428 3.9234 4.0024 3.6695 3.9141 4.0105 3.8819 3.8761 3.9029 1.0447 1.0233 0.9919 1.0028 1.0054 1.0034 1.0174 1.0021 0.9996 1.0228 1.0032 1.0056 0.9885 1.0045 0.9954 1.0072 0.9888 0.9879 0.9894 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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