Orca 5.0.3 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 1 2 1 2 1 1 1 2 2 1 2 2 1 1 2 2 2 2 2 2 2 96.0856 AuxInfo=1/0/N:1,7,14,3,10,6,13,5,17/E:(1,2)(3,6)(4,5)(7,8)/CRV:3.3,6.3,9.2/rA:21nCHCHCC3CHHCHHCC3HHH2HHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s5s13;s14;s1;s13;s5;/rC:-1.9969,.6723,.1026;-2.1928,.8638,1.162;-1.8235,-.9306,-.1319;-2.6414,-1.4337,.3869;-.4532,-1.3352,.3964;.6893,-1.2721,-.3666;2,-.671,.0916;2.2003,-.8727,1.1483;2.8506,-1.0115,-.5016;1.8266,.9298,-.1307;1.9094,1.1517,-1.1995;2.6411,1.4346,.3918;.4522,1.3208,.4024;-.694,1.2854,-.3574;.5404,-1.2406,-1.4499;-1.9084,-1.1426,-1.2024;.0031,-.0009,.1387;-.5543,1.2831,-1.4421;-2.8533,1.0107,-.4833;.3455,1.3429,1.4899;-.3454,-1.3823,1.483; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation P86 LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.440000 ScalLDAC 0.440000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 14.200000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_11 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 382.8439136936 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 2.138e-04 Time for diagonalization 0.046 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.112 sec Total time needed 0.177 sec 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 96.0856 AuxInfo=1/0/N:1,7,14,3,10,6,13,5,17/E:(1,2)(3,6)(4,5)(7,8)/CRV:3.3,6.3,9.2/rA:21nCHCHCC3CHHCHHCC3HHH2HHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s5s13;s14;s1;s13;s5;/rC:-1.9969,.6723,.1026;-2.1928,.8638,1.162;-1.8235,-.9306,-.1319;-2.6414,-1.4337,.3869;-.4532,-1.3352,.3964;.6893,-1.2721,-.3666;2,-.671,.0916;2.2003,-.8727,1.1483;2.8506,-1.0115,-.5016;1.8266,.9298,-.1307;1.9094,1.1517,-1.1995;2.6411,1.4346,.3918;.4522,1.3208,.4024;-.694,1.2854,-.3574;.5404,-1.2406,-1.4499;-1.9084,-1.1426,-1.2024;.0031,-.0009,.1387;-.5543,1.2831,-1.4421;-2.8533,1.0107,-.4833;.3455,1.3429,1.4899;-.3454,-1.3823,1.483; 1 1 DSD-PBEP86/2013 cc-pVTZ EnGrad D3BJ RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 128 -0.00488 -0.00390 -0.00878 0.00282 -0.00323 -0.00041 -0.07285 0.04288 -0.02997 0.03123 0.07938 -0.00488 -0.00358 -0.00846 0.00282 -0.00340 -0.00058 -0.07285 0.04715 -0.02570 0.02706 0.06878 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 0.109830 -0.004735 0.114292 -0.000793 0.130014 0.157454 0.109820 -0.004826 0.000273 0.114311 -0.005968 -0.000949 0.127744 0.159923 0.003456 -0.005887 -0.012933 0.002837 0.000324 0.003247 0.002567 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 0.110838 -0.005065 0.115274 -0.000967 0.130612 0.156364 0.110833 -0.005160 0.000069 0.115297 -0.006336 -0.001125 0.128456 0.158669 0.002928 -0.006251 -0.012099 0.002311 0.000121 0.002955 0.002274 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 6.2280 0.8364 6.2376 0.8225 6.0730 6.0477 6.2273 0.8370 0.8228 6.2368 0.8401 0.8227 6.0745 6.0478 0.8210 0.8397 0.9139 0.8191 0.8228 0.8154 0.8141 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2280 0.1636 -0.2376 0.1775 -0.0730 -0.0477 -0.2273 0.1630 0.1772 -0.2368 0.1599 0.1773 -0.0745 -0.0478 0.1790 0.1603 0.0861 0.1809 0.1772 0.1846 0.1859 3.8354 0.9797 3.8510 0.9736 3.7280 3.7333 3.8352 0.9801 0.9735 3.8512 0.9808 0.9738 3.7305 3.7317 0.9812 0.9805 1.1453 0.9801 0.9735 0.9818 0.9809 3.8354 0.9797 3.8510 0.9736 3.7280 3.7333 3.8352 0.9801 0.9735 3.8512 0.9808 0.9738 3.7305 3.7317 0.9812 0.9805 1.1453 0.9801 0.9735 0.9818 0.9809 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 0.9617 0.8845 0.9844 0.9641 0.9630 0.9802 0.9639 1.4714 0.3008 0.9384 0.9825 0.9458 0.2478 0.9620 0.9641 0.8864 0.9642 0.9632 0.9783 1.4706 0.3096 0.9385 0.2416 0.9454 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 16 4 20 5 6 5 14 5 16 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 16 13 17 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 6.2284 0.8362 6.2381 0.8222 6.0715 6.0484 6.2278 0.8368 0.8224 6.2374 0.8399 0.8224 6.0729 6.0487 0.8211 0.8395 0.9152 0.8193 0.8224 0.8153 0.8140 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2284 0.1638 -0.2381 0.1778 -0.0715 -0.0484 -0.2278 0.1632 0.1776 -0.2374 0.1601 0.1776 -0.0729 -0.0487 0.1789 0.1605 0.0848 0.1807 0.1776 0.1847 0.1860 3.8906 0.9850 3.9061 0.9785 3.7810 3.7851 3.8903 0.9853 0.9783 3.9062 0.9862 0.9786 3.7834 3.7837 0.9864 0.9859 1.1532 0.9854 0.9783 0.9866 0.9857 3.7044 0.9521 3.7186 0.9463 3.5670 3.5702 3.7045 0.9525 0.9463 3.7192 0.9529 0.9465 3.5696 3.5685 0.9527 0.9526 1.0926 0.9517 0.9463 0.9534 0.9527 0.1862 0.0329 0.1874 0.0321 0.2139 0.2149 0.1858 0.0329 0.0320 0.1871 0.0333 0.0321 0.2137 0.2152 0.0338 0.0333 0.0606 0.0337 0.0320 0.0332 0.0331 0.9362 0.8473 0.9488 0.9391 0.9380 0.9445 0.9381 1.3962 0.2877 0.9132 0.9469 0.9202 0.2358 0.9365 0.9392 0.8494 0.9384 0.9382 0.9427 1.3954 0.2963 0.9132 0.2298 0.9199 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 16 4 20 5 6 5 14 5 16 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 16 13 17 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.227977 0.163566 -0.237590 0.177462 -0.072965 -0.047708 -0.227288 0.163016 0.177224 -0.236811 0.159944 0.177287 -0.074496 -0.047761 0.179018 0.160322 0.086125 0.180851 0.177239 0.184599 0.185944 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.228442 0.163751 -0.238126 0.177829 -0.071487 -0.048433 -0.227767 0.163199 0.177559 -0.237360 0.160100 0.177650 -0.072855 -0.048683 0.178852 0.160483 0.084809 0.180673 0.177578 0.184670 0.186002 96.0856 AuxInfo=1/0/N:1,7,14,3,10,6,13,5,17/E:(1,2)(3,6)(4,5)(7,8)/CRV:3.3,6.3,9.2/rA:21nCHCHCC3CHHCHHCC3HHH2HHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s5s13;s14;s1;s13;s5;/rC:-1.9969,.6723,.1026;-2.1928,.8638,1.162;-1.8235,-.9306,-.1319;-2.6414,-1.4337,.3869;-.4532,-1.3352,.3964;.6893,-1.2721,-.3666;2,-.671,.0916;2.2003,-.8727,1.1483;2.8506,-1.0115,-.5016;1.8266,.9298,-.1307;1.9094,1.1517,-1.1995;2.6411,1.4346,.3918;.4522,1.3208,.4024;-.694,1.2854,-.3574;.5404,-1.2406,-1.4499;-1.9084,-1.1426,-1.2024;.0031,-.0009,.1387;-.5543,1.2831,-1.4421;-2.8533,1.0107,-.4833;.3455,1.3429,1.4899;-.3454,-1.3823,1.483; -311.09233511 382.84391369 -693.93624881 -1165.57105292 471.63480411 -620.75960378 309.66726867 2.00460193 30.000034888090 30.000034888090 60.000069776180 -14.115109909125 -0.949271980683 -15.064381889809 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 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 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 0.0000 -300.6343 -300.6217 -300.3007 -300.2763 -299.5970 -299.5865 -299.5848 -299.5750 -34.1924 -31.4902 -30.9554 -28.2179 -27.4018 -24.7387 -24.0658 -23.6691 -21.2638 -21.0124 -20.9190 -19.7124 -18.9087 -18.8332 -17.8222 -17.7321 -17.5254 -16.8109 -16.7698 -16.6879 -15.4856 -13.5077 -4.3026 -2.7141 -1.4596 -1.1424 -0.9035 -0.0410 0.0083 0.3557 0.3843 0.3958 0.7018 1.0142 1.1673 1.6261 1.8148 2.2036 2.3993 3.0940 3.6809 3.7804 3.8639 4.7247 4.7650 4.8976 5.3288 5.4686 5.8444 5.9857 6.5234 7.2490 7.5442 7.6301 7.6366 7.7445 8.1644 8.5843 9.0727 9.2782 9.9831 10.1967 10.2758 10.3953 10.5145 10.7638 10.7926 10.8154 11.1253 11.2084 11.2871 11.4050 11.6717 12.1171 12.2945 12.3932 13.3320 13.4152 14.0982 14.8812 15.1149 15.2398 16.0038 16.5250 16.8394 17.2378 18.0396 18.5123 18.6561 18.8004 19.1570 20.1853 20.5735 21.4036 21.8125 22.0386 22.5037 22.8248 23.3439 23.7713 23.8188 24.1520 24.5351 24.7391 25.6166 26.0084 26.2702 26.4681 26.8624 27.1335 27.4523 27.5005 27.5425 27.6579 28.6046 28.6315 28.8325 29.3652 29.5188 29.7007 29.9135 30.4953 30.8430 30.8989 31.2297 31.5876 31.6860 32.2150 32.6426 32.7369 33.3473 33.4557 33.7485 34.0486 34.0939 34.4512 34.5875 35.2805 36.0471 36.1978 36.6603 36.9406 37.4647 37.4921 37.7826 37.9038 38.1093 38.5083 39.0473 39.4962 40.0189 40.1948 40.6545 41.1468 41.5472 42.1265 42.3159 42.4373 42.7135 43.0680 44.0832 44.3217 45.1348 45.3161 47.6837 48.0527 48.6888 51.8645 54.2601 56.9721 61.0530 61.2084 61.5270 61.6977 63.4018 63.5345 63.6551 64.2693 64.8628 65.1397 65.6821 66.3943 67.1112 67.3461 67.5102 67.6415 68.1560 68.5876 68.6994 70.1385 70.4980 70.7369 70.8477 71.6192 71.7357 71.9907 72.0804 72.5442 72.6586 72.9745 73.1250 73.4220 73.9113 74.2462 74.8140 75.6412 75.6815 76.1531 76.6100 76.8582 76.9947 77.6707 77.9176 78.1367 78.7379 78.9691 79.0193 80.1291 80.3425 80.6928 80.9269 81.6487 81.8263 82.1519 82.2776 82.9309 83.2520 83.5928 83.7406 83.7740 83.8466 84.0709 84.5009 84.9805 85.0581 85.2964 85.6377 86.0013 86.0253 86.6227 87.0775 87.3197 87.5885 87.8564 88.1017 88.7919 88.9462 89.3193 89.5768 89.6478 89.6976 90.3469 90.5614 91.0476 91.0997 91.4475 92.5581 93.1619 93.5609 93.6517 94.1010 94.3771 94.7376 94.9415 96.0077 96.2422 96.3452 96.5468 97.2685 97.4371 97.8287 97.9635 99.1396 99.6482 99.8688 99.9286 100.4109 100.7387 100.8645 101.5470 101.7223 101.9334 102.0844 102.5766 102.8388 103.0434 103.6665 104.0189 104.2896 104.3832 104.7450 105.1755 105.8901 106.1833 106.4439 106.8813 107.2217 107.3386 107.5219 108.1081 108.5211 108.6329 109.0817 109.4975 109.6374 109.9970 110.2868 110.6735 110.9735 111.2973 111.3896 111.6723 112.1194 112.2113 112.7809 112.8915 113.4506 114.3525 114.6053 115.2043 115.4854 115.6245 115.8645 116.3092 116.6126 117.2062 117.5582 117.7510 117.9143 118.0746 118.4945 118.9145 119.9212 119.9735 120.1922 121.1920 121.4808 121.6233 122.1112 122.3668 123.0735 123.2657 123.8459 124.3577 125.0512 125.0836 126.2002 126.6619 126.9540 128.1302 129.0539 129.4138 130.1852 131.2185 131.2618 131.8156 132.6241 133.2349 133.6812 133.7121 135.1690 135.8086 135.8446 136.1496 136.5107 137.0508 137.4083 138.0406 138.8668 139.8598 140.9696 141.2919 141.6468 141.7207 142.7036 143.6506 143.9079 144.5038 144.5412 145.3768 145.4482 146.3238 146.8470 147.4276 148.0346 148.4315 149.1700 149.3042 149.3411 150.5672 150.9928 152.8940 152.9919 153.6150 154.2748 155.7262 155.8219 157.3014 161.2657 162.1205 162.7761 164.3796 165.4225 166.5307 166.8694 167.1627 302.0943 318.9415 335.3598 344.2686 345.8216 352.2518 366.6589 367.9199 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.252995 0.173213 -0.261633 0.186449 -0.067664 -0.048282 -0.252444 0.172675 0.186055 -0.260940 0.169767 0.186275 -0.068614 -0.049194 0.183049 0.170124 0.081305 0.184637 0.186066 0.190493 0.191657 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 0.108116 -0.003238 0.113012 0.001209 0.130306 0.151284 0.108104 -0.003326 0.002167 0.113039 -0.004208 0.001049 0.128401 0.153086 0.003329 -0.004132 -0.011291 0.002593 0.002226 0.004513 0.003762 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 6.2530 0.8268 6.2616 0.8136 6.0677 6.0483 6.2524 0.8273 0.8139 6.2609 0.8302 0.8137 6.0686 6.0492 0.8170 0.8299 0.9187 0.8154 0.8139 0.8095 0.8083 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2530 0.1732 -0.2616 0.1864 -0.0677 -0.0483 -0.2524 0.1727 0.1861 -0.2609 0.1698 0.1863 -0.0686 -0.0492 0.1830 0.1701 0.0813 0.1846 0.1861 0.1905 0.1917 3.8937 0.9809 3.9087 0.9739 3.7951 3.8042 3.8933 0.9813 0.9736 3.9088 0.9826 0.9740 3.7973 3.8033 0.9830 0.9823 1.1473 0.9820 0.9736 0.9820 0.9812 3.7082 0.9483 3.7219 0.9419 3.5829 3.5911 3.7081 0.9487 0.9418 3.7224 0.9495 0.9421 3.5853 3.5899 0.9495 0.9492 1.0873 0.9486 0.9418 0.9490 0.9483 0.1855 0.0327 0.1868 0.0319 0.2122 0.2131 0.1851 0.0327 0.0318 0.1865 0.0331 0.0319 0.2120 0.2134 0.0335 0.0331 0.0600 0.0334 0.0318 0.0330 0.0329 0.9278 0.8417 0.9559 0.9299 0.9283 0.9504 0.9296 1.3958 0.2828 0.9041 0.9538 0.9112 0.2335 0.9281 0.9299 0.8440 0.9299 0.9286 0.9483 1.3953 0.2913 0.9040 0.2275 0.9110 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 16 4 20 5 6 5 14 5 16 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 16 13 17 -0.014324082 -311.792335142328 -0.00488 -0.00226 -0.00713 0.00282 -0.00438 -0.00156 -0.07285 0.06060 -0.01225 0.01426 0.03624