Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 49 50 51 52 53 54 55 56 57 Si F O O C C C 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 H H H H H H H H H H 1 2 3 3 4 4 4 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 5 5 5 5 5 5 5 5 5 5 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.4152,1.4453,.3416;1.0734,-3.546,-3.0498;2.3487,3.2837,.6705;1.5567,-1.6626,-1.2501;-3.5165,-.4262,.1167;-2.9854,-1.214,1.3141;-1.6027,1.9649,.4095;-4.2364,1.9429,1.9607;-4.239,2.2935,-1.1226;-2.7241,-2.6887,1.01;-.8786,1.9721,1.6089;-.921,2.3857,-.732;-1.7117,-2.9171,-.0825;.4367,2.396,1.6702;.4002,2.8185,-.6971;1.0831,2.8426,.516;-.5311,-2.1766,-.1215;-1.9358,-3.8651,-1.0757;.4121,-2.3922,-1.1131;-1.0028,-4.0853,-2.0803;.1629,-3.3537,-2.084;3.0462,3.7826,-.4655;4.4012,4.2651,-.0128;2.2925,-1.2694,-.161;2.3573,-1.9966,1.0213;3.0446,-.1131,-.323;3.1706,-1.5408,2.0502;3.8701,.3151,.7056;3.9304,-.389,1.9003;-4.5497,-.7222,-.0934;-2.9485,-.6733,-.7872;-3.7015,-1.1534,2.1371;-2.0661,-.7617,1.6996;-5.2887,1.6521,1.9707;-3.7627,1.4683,2.822;-4.1921,3.0225,2.1174;-4.1505,3.3799,-1.0696;-3.8045,1.974,-2.0715;-5.3029,2.0527,-1.1602;-2.3825,-3.1848,1.924;-3.6605,-3.1775,.7312;-1.351,1.6532,2.5314;-1.4247,2.3954,-1.6923;.9673,2.4017,2.6146;.8697,3.1429,-1.616;-.3429,-1.4155,.6262;-2.853,-4.4402,-1.0731;-1.1803,-4.821,-2.854;2.485,4.6055,-.9194;3.1511,2.9977,-1.2209;4.3168,5.063,.7249;4.9964,3.4582,.4153;4.9459,4.66,-.8695;1.7905,-2.9092,1.1502;2.9909,.4386,-1.2536;3.2163,-2.1049,2.9725;4.4708,1.2044,.5691;4.5671,-.0463,2.7048; 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 1742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 218 Dim 1316 ENuc 2954.9989636658 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 6.062e-06 Time for diagonalization 0.384 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.517 sec Total time needed 0.909 sec 14 9 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.4152,1.4453,.3416;1.0734,-3.546,-3.0498;2.3487,3.2837,.6705;1.5567,-1.6626,-1.2501;-3.5165,-.4262,.1167;-2.9854,-1.214,1.3141;-1.6027,1.9649,.4095;-4.2364,1.9429,1.9607;-4.239,2.2935,-1.1226;-2.7241,-2.6887,1.01;-.8786,1.9721,1.6089;-.921,2.3857,-.732;-1.7117,-2.9171,-.0825;.4367,2.396,1.6702;.4002,2.8185,-.6971;1.0831,2.8426,.516;-.5311,-2.1766,-.1215;-1.9358,-3.8651,-1.0757;.4121,-2.3922,-1.1131;-1.0028,-4.0853,-2.0803;.1629,-3.3537,-2.084;3.0462,3.7826,-.4655;4.4012,4.2651,-.0128;2.2925,-1.2694,-.161;2.3573,-1.9966,1.0213;3.0446,-.1131,-.323;3.1706,-1.5408,2.0502;3.8701,.3151,.7056;3.9304,-.389,1.9003;-4.5497,-.7222,-.0934;-2.9485,-.6733,-.7872;-3.7015,-1.1534,2.1371;-2.0661,-.7617,1.6996;-5.2887,1.6521,1.9707;-3.7627,1.4683,2.822;-4.1921,3.0225,2.1174;-4.1505,3.3799,-1.0696;-3.8045,1.974,-2.0715;-5.3029,2.0527,-1.1602;-2.3825,-3.1848,1.924;-3.6605,-3.1775,.7312;-1.351,1.6532,2.5314;-1.4247,2.3954,-1.6923;.9673,2.4017,2.6146;.8697,3.1429,-1.616;-.3429,-1.4155,.6262;-2.853,-4.4402,-1.0731;-1.1803,-4.821,-2.854;2.485,4.6055,-.9194;3.1511,2.9977,-1.2209;4.3168,5.063,.7249;4.9964,3.4582,.4153;4.9459,4.66,-.8695;1.7905,-2.9092,1.1502;2.9909,.4386,-1.2536;3.2163,-2.1049,2.9725;4.4708,1.2044,.5691;4.5671,-.0463,2.7048; 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" 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.4152,1.4453,.3416;1.0734,-3.546,-3.0498;2.3487,3.2837,.6705;1.5567,-1.6626,-1.2501;-3.5165,-.4262,.1167;-2.9854,-1.214,1.3141;-1.6027,1.9649,.4095;-4.2364,1.9429,1.9607;-4.239,2.2935,-1.1226;-2.7241,-2.6887,1.01;-.8786,1.9721,1.6089;-.921,2.3857,-.732;-1.7117,-2.9171,-.0825;.4367,2.396,1.6702;.4002,2.8185,-.6971;1.0831,2.8426,.516;-.5311,-2.1766,-.1215;-1.9358,-3.8651,-1.0757;.4121,-2.3922,-1.1131;-1.0028,-4.0853,-2.0803;.1629,-3.3537,-2.084;3.0462,3.7826,-.4655;4.4012,4.2651,-.0128;2.2925,-1.2694,-.161;2.3573,-1.9966,1.0213;3.0446,-.1131,-.323;3.1706,-1.5408,2.0502;3.8701,.3151,.7056;3.9304,-.389,1.9003;-4.5497,-.7222,-.0934;-2.9485,-.6733,-.7872;-3.7015,-1.1534,2.1371;-2.0661,-.7617,1.6996;-5.2887,1.6521,1.9707;-3.7627,1.4683,2.822;-4.1921,3.0225,2.1174;-4.1505,3.3799,-1.0696;-3.8045,1.974,-2.0715;-5.3029,2.0527,-1.1602;-2.3825,-3.1848,1.924;-3.6605,-3.1775,.7312;-1.351,1.6532,2.5314;-1.4247,2.3954,-1.6923;.9673,2.4017,2.6146;.8697,3.1429,-1.616;-.3429,-1.4155,.6262;-2.853,-4.4402,-1.0731;-1.1803,-4.821,-2.854;2.485,4.6055,-.9194;3.1511,2.9977,-1.2209;4.3168,5.063,.7249;4.9964,3.4582,.4153;4.9459,4.66,-.8695;1.7905,-2.9092,1.1502;2.9909,.4386,-1.2536;3.2163,-2.1049,2.9725;4.4708,1.2044,.5691;4.5671,-.0463,2.7048; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Si F O C H 2.4700 1.7300 1.5200 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 3360 GEPOL Volume 2920.8512 GEPOL Surface-area 1640.1071 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -1510.05338867 2954.99896367 -4465.05235234 -7940.96510624 3475.91275390 -0.02963313 -3013.96055726 1503.90716859 2.00408683 108.999865314206 108.999865314206 217.999730628411 -135.233208377963 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 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 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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113.4825 113.5585 113.6728 113.7146 113.9868 114.0652 114.2268 114.3024 114.4637 114.6065 114.7398 114.7622 114.8318 115.0311 115.1167 115.2261 115.3458 115.4076 115.4425 115.6262 115.7643 115.8427 115.9445 116.2072 116.3944 116.4502 116.6406 116.7267 116.8574 117.0943 117.2065 117.3463 117.4461 117.5734 117.6402 117.6935 117.9730 118.0174 118.1345 118.2408 118.3266 118.4019 118.5563 118.7153 118.8608 118.9245 118.9850 119.1743 119.2028 119.2763 119.4483 119.5918 119.6852 119.7085 119.7421 119.9543 120.0711 120.1493 120.3269 120.4859 120.8270 120.8584 120.8810 120.9145 121.0334 121.1192 121.3411 121.4253 121.6551 121.7785 121.9062 122.2519 122.4590 122.5943 122.6980 123.0893 123.1626 123.2397 123.4762 123.5983 123.8633 124.1393 124.5303 124.8084 125.0618 125.3300 125.6369 125.9530 126.0692 126.3602 126.4298 126.5508 126.8096 126.9291 127.0179 127.2027 127.2383 127.4327 127.5287 127.7315 127.8232 127.9794 128.1679 128.3767 128.3837 128.7009 128.8361 128.9948 129.4029 129.5432 129.8350 129.9509 130.2568 130.3540 130.6539 130.7588 130.8555 130.9865 131.2608 131.6243 131.7502 131.8165 131.8860 131.9974 132.2399 132.3147 132.5705 132.6710 132.8807 133.1451 133.3548 133.5632 133.8054 134.0629 134.3199 134.4765 134.4941 134.6508 135.0041 135.1510 135.6410 135.7876 136.0058 136.5464 136.6831 136.7907 136.8354 137.0064 137.4647 137.5566 137.6317 138.0261 138.1361 138.3472 138.4787 138.6461 138.8667 138.9454 139.0668 139.3811 139.6697 139.7700 139.9644 140.1591 140.3766 140.7431 140.8348 141.2299 141.7005 141.8425 142.2006 142.2509 143.0344 143.2159 143.2571 143.3672 143.5541 143.7476 143.8134 143.9622 144.1354 144.4631 144.6278 144.7953 144.9295 145.0447 145.1914 145.3609 145.5738 146.2233 146.4643 146.6578 147.0320 147.3176 147.5528 147.6131 148.0099 148.1622 148.3909 148.5488 148.7974 148.8828 148.9941 149.0657 149.4129 149.5019 149.6112 149.8791 149.9891 150.2954 150.4543 150.4785 150.5575 150.7017 150.9812 151.2618 151.5294 151.8010 152.1001 152.1980 152.3848 152.5904 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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 Si F O O C C C 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 H H H H H H H H H H 0.490810 -0.220403 -0.337790 -0.337986 -0.248270 -0.122948 -0.168729 -0.434898 -0.462989 -0.105812 -0.091951 -0.136333 0.001211 -0.306671 -0.245596 0.334434 -0.264291 -0.190831 0.293576 -0.163458 0.158967 0.019428 -0.269809 0.347294 -0.232094 -0.299424 -0.128124 -0.110125 -0.226680 0.090688 0.082258 0.091953 0.073004 0.108680 0.102498 0.110514 0.106158 0.101763 0.106514 0.094433 0.083541 0.144838 0.140496 0.133492 0.140201 0.144117 0.141790 0.150387 0.115840 0.106546 0.091280 0.084169 0.093101 0.159769 0.147241 0.162694 0.192917 0.158608 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 Si F O O C C C 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 H H H H H H H H H H 13.5092 9.2204 8.3378 8.3380 6.2483 6.1229 6.1687 6.4349 6.4630 6.1058 6.0920 6.1363 5.9988 6.3067 6.2456 5.6656 6.2643 6.1908 5.7064 6.1635 5.8410 5.9806 6.2698 5.6527 6.2321 6.2994 6.1281 6.1101 6.2267 0.9093 0.9177 0.9080 0.9270 0.8913 0.8975 0.8895 0.8938 0.8982 0.8935 0.9056 0.9165 0.8552 0.8595 0.8665 0.8598 0.8559 0.8582 0.8496 0.8842 0.8935 0.9087 0.9158 0.9069 0.8402 0.8528 0.8373 0.8071 0.8414 14.0000 9.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4908 -0.2204 -0.3378 -0.3380 -0.2483 -0.1229 -0.1687 -0.4349 -0.4630 -0.1058 -0.0920 -0.1363 0.0012 -0.3067 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