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:3.5473,-2.1014,-1.3284;3.5263,.5945,.8121;1.3411,-.8368,2.5582;4.0957,-2.2394,2.0536;-2.3804,-.6162,.7155;-1.184,.9142,-.3961;-5.2022,2.7385,-2.9556;-4.6465,-.4397,3.1102;.0979,-1.6911,-1.647;1.0176,-1.0585,-.6529;-.4088,-1.347,-.2546;2.1367,-1.8105,.005;.1783,-3.1679,-1.9511;-.304,-.8671,-2.8446;-1.323,-.2194,-.0107;2.7414,-1.1196,1.2386;-3.4024,.3516,.9527;-4.3476,.4473,-.2199;-4.0936,-.1075,2.158;-4.3375,1.5943,-1.0027;-5.1764,-.6227,-.5359;-5.1827,1.6721,-2.1028;-6.0076,-.532,-1.6411;-6.0202,.612,-2.4233;-4.8447,3.9944,-2.5258;-4.0103,4.7312,-3.3529;-5.3463,4.5395,-1.3507;-3.6746,6.0305,-2.9987;-4.9897,5.834,-1.0018;-4.1559,6.5844,-1.8208;1.2332,-.0147,-.8586;-.5796,-2.2118,.3763;1.8061,-2.8065,.3133;.9052,-3.36,-2.7406;.4476,-3.774,-1.0864;-.7918,-3.5216,-2.3029;.3944,-1.0556,-3.6611;-1.3002,-1.148,-3.1897;-.2983,.2033,-2.6536;-2.9732,1.3312,1.1838;-3.6729,2.4102,-.7497;-5.1831,-1.5187,.0725;-6.661,-1.3558,-1.8942;-6.6737,.6835,-3.2833;-3.6327,4.2934,-4.2681;-6.008,3.9678,-.7123;-3.0275,6.6067,-3.6468;-5.3748,6.2591,-.0844;-3.8867,7.5948,-1.5439; 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 5501.2845280887 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 7.123e-06 Time for diagonalization 0.487 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.346 sec Total time needed 0.849 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:3.5473,-2.1014,-1.3284;3.5263,.5945,.8121;1.3411,-.8368,2.5582;4.0957,-2.2394,2.0536;-2.3804,-.6162,.7155;-1.184,.9142,-.3961;-5.2022,2.7385,-2.9556;-4.6465,-.4397,3.1102;.0979,-1.6911,-1.647;1.0176,-1.0585,-.6529;-.4088,-1.347,-.2546;2.1367,-1.8105,.005;.1783,-3.1679,-1.9511;-.304,-.8671,-2.8446;-1.323,-.2194,-.0107;2.7414,-1.1196,1.2386;-3.4024,.3516,.9527;-4.3476,.4473,-.2199;-4.0936,-.1075,2.158;-4.3375,1.5943,-1.0027;-5.1764,-.6227,-.5359;-5.1827,1.6721,-2.1028;-6.0076,-.532,-1.6411;-6.0202,.612,-2.4233;-4.8447,3.9944,-2.5258;-4.0103,4.7312,-3.3529;-5.3463,4.5395,-1.3507;-3.6746,6.0305,-2.9987;-4.9897,5.834,-1.0018;-4.1559,6.5844,-1.8208;1.2332,-.0147,-.8586;-.5796,-2.2118,.3763;1.8061,-2.8065,.3133;.9052,-3.36,-2.7406;.4476,-3.774,-1.0864;-.7918,-3.5216,-2.3029;.3944,-1.0556,-3.6611;-1.3002,-1.148,-3.1897;-.2983,.2033,-2.6536;-2.9732,1.3312,1.1838;-3.6729,2.4102,-.7497;-5.1831,-1.5187,.0725;-6.661,-1.3558,-1.8942;-6.6737,.6835,-3.2833;-3.6327,4.2934,-4.2681;-6.008,3.9678,-.7123;-3.0275,6.6067,-3.6468;-5.3748,6.2591,-.0844;-3.8867,7.5948,-1.5439; 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:3.5473,-2.1014,-1.3284;3.5263,.5945,.8121;1.3411,-.8368,2.5582;4.0957,-2.2394,2.0536;-2.3804,-.6162,.7155;-1.184,.9142,-.3961;-5.2022,2.7385,-2.9556;-4.6465,-.4397,3.1102;.0979,-1.6911,-1.647;1.0176,-1.0585,-.6529;-.4088,-1.347,-.2546;2.1367,-1.8105,.005;.1783,-3.1679,-1.9511;-.304,-.8671,-2.8446;-1.323,-.2194,-.0107;2.7414,-1.1196,1.2386;-3.4024,.3516,.9527;-4.3476,.4473,-.2199;-4.0936,-.1075,2.158;-4.3375,1.5943,-1.0027;-5.1764,-.6227,-.5359;-5.1827,1.6721,-2.1028;-6.0076,-.532,-1.6411;-6.0202,.612,-2.4233;-4.8447,3.9944,-2.5258;-4.0103,4.7312,-3.3529;-5.3463,4.5395,-1.3507;-3.6746,6.0305,-2.9987;-4.9897,5.834,-1.0018;-4.1559,6.5844,-1.8208;1.2332,-.0147,-.8586;-.5796,-2.2118,.3763;1.8061,-2.8065,.3133;.9052,-3.36,-2.7406;.4476,-3.774,-1.0864;-.7918,-3.5216,-2.3029;.3944,-1.0556,-3.6611;-1.3002,-1.148,-3.1897;-.2983,.2033,-2.6536;-2.9732,1.3312,1.1838;-3.6729,2.4102,-.7497;-5.1831,-1.5187,.0725;-6.661,-1.3558,-1.8942;-6.6737,.6835,-3.2833;-3.6327,4.2934,-4.2681;-6.008,3.9678,-.7123;-3.0275,6.6067,-3.6468;-5.3748,6.2591,-.0844;-3.8867,7.5948,-1.5439; 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 2615 GEPOL Volume 4331.4835 GEPOL Surface-area 1972.9666 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.13011179 5501.28452809 -16928.41463988 -26833.39057385 9904.97593397 -0.03481823 -22834.77593121 11407.64581942 2.00170800 161.000046523261 161.000046523261 322.000093046522 -389.798156066048 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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148.8975 149.3776 149.8698 149.9909 150.1324 150.3388 150.8237 151.0049 151.2679 151.8414 152.1706 152.2737 152.4326 152.7618 153.4748 154.1563 154.4509 154.7807 154.9671 155.7229 155.8359 156.0526 156.2896 156.6696 156.9247 157.3479 157.3768 157.5616 158.0126 158.8923 159.1070 159.5938 159.6532 160.0120 160.2208 160.5623 160.6946 161.7471 162.1645 162.2287 162.7121 163.1537 164.4265 165.0909 167.2119 168.0092 168.6955 170.2262 171.9011 172.4164 172.5387 172.7410 174.2662 175.6125 177.4094 178.4992 178.7011 180.9524 182.3077 185.2400 186.2318 186.6275 187.3293 189.0805 189.4632 191.9090 192.3402 193.5733 195.1309 196.1815 198.8901 202.0208 204.9783 206.5413 206.7078 209.8079 211.3531 211.8108 212.8471 605.1740 618.1904 620.4205 625.4590 627.3261 630.4091 631.5128 631.9262 632.4192 634.1961 634.3736 635.1632 636.5920 636.7605 637.4804 639.9686 642.3145 643.1117 648.0775 650.9677 657.1295 657.9998 876.4435 1200.5706 1213.0766 1214.7133 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 -0.083716 -0.014034 -0.012430 -0.002574 -0.272291 -0.461562 -0.333772 -0.100661 0.096692 -0.088166 -0.158465 -0.156294 -0.261747 -0.266217 0.423923 0.039711 0.417363 -0.013126 -0.220197 -0.178777 -0.220861 0.300590 -0.124727 -0.240693 0.297091 -0.252118 -0.209402 -0.121808 -0.137792 -0.188199 0.118379 0.120722 0.169349 0.098492 0.093481 0.109589 0.100712 0.105364 0.095105 0.138817 0.141985 0.145410 0.162627 0.150249 0.148980 0.160311 0.160852 0.162545 0.161290 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 35.0837 35.0140 35.0124 35.0026 8.2723 8.4616 8.3338 7.1007 5.9033 6.0882 6.1585 6.1563 6.2617 6.2662 5.5761 5.9603 5.5826 6.0131 6.2202 6.1788 6.2209 5.6994 6.1247 6.2407 5.7029 6.2521 6.2094 6.1218 6.1378 6.1882 0.8816 0.8793 0.8307 0.9015 0.9065 0.8904 0.8993 0.8946 0.9049 0.8612 0.8580 0.8546 0.8374 0.8498 0.8510 0.8397 0.8391 0.8375 0.8387 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 -0.0837 -0.0140 -0.0124 -0.0026 -0.2723 -0.4616 -0.3338 -0.1007 0.0967 -0.0882 -0.1585 -0.1563 -0.2617 -0.2662 0.4239 0.0397 0.4174 -0.0131 -0.2202 -0.1788 -0.2209 0.3006 -0.1247 -0.2407 0.2971 -0.2521 -0.2094 -0.1218 -0.1378 -0.1882 0.1184 0.1207 0.1693 0.0985 0.0935 0.1096 0.1007 0.1054 0.0951 0.1388 0.1420 0.1454 0.1626 0.1502 0.1490 0.1603 0.1609 0.1625 0.1613 1.1811 1.2207 1.2271 1.2293 2.1338 2.0478 2.0772 3.1102 3.8652 3.7344 3.8941 4.0637 3.8998 3.8997 4.1230 4.3465 3.7232 3.6525 4.0732 3.9130 3.9911 3.7210 3.9100 4.0143 3.6625 4.0152 3.9260 3.8729 3.8761 3.9008 1.0444 1.0241 0.9931 1.0056 1.0040 1.0025 1.0026 0.9993 1.0178 1.0175 1.0196 1.0081 0.9885 1.0054 1.0070 0.9954 0.9883 0.9888 0.9895 1.1811 1.2207 1.2271 1.2293 2.1338 2.0478 2.0772 3.1102 3.8652 3.7344 3.8941 4.0637 3.8998 3.8997 4.1230 4.3465 3.7232 3.6525 4.0732 3.9130 3.9911 3.7210 3.9100 4.0143 3.6625 4.0152 3.9260 3.8729 3.8761 3.9008 1.0444 1.0241 0.9931 1.0056 1.0040 1.0025 1.0026 0.9993 1.0178 1.0175 1.0196 1.0081 0.9885 1.0054 1.0070 0.9954 0.9883 0.9888 0.9895 -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 1.0478 1.0915 1.0852 1.1176 1.1583 0.8495 1.8856 0.9794 0.9108 3.0582 0.9547 0.8684 0.9485 0.9461 0.9320 0.8905 0.9664 1.0076 1.0198 0.9797 0.9955 0.9943 0.9863 0.9865 0.9867 0.9922 0.9858 0.9082 0.9211 0.9813 1.3524 1.3701 1.3743 0.9542 1.4411 0.9765 1.3748 1.4350 0.9808 0.9839 1.3869 1.3500 1.4258 0.9838 1.4187 0.9726 1.4037 0.9785 1.4077 0.9764 0.9819 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 -0.029014123 -11427.159125913993 -158.48828 158.19318 -0.29510 53.68824 -54.07038 -0.38214 -66.59993 65.07432 -1.52561 1.60019 4.06736