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:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9981,.5278,.1195;-2.1767,.7226,1.1805;-1.9618,-.9994,-.1691;-2.6765,-1.5938,.4021;-.5217,-1.13,.2798;.6082,-1.1168,-.5061;1.9065,-.6492,.0635;2.0047,-.9527,1.1112;2.7595,-1.0452,-.494;1.8995,.9163,-.0326;2.0316,1.212,-1.0799;2.7454,1.3257,.5259;.5598,1.481,.4884;-.5422,.8072,-.2604;.5293,-1.2975,-1.5777;-2.0801,-1.2116,-1.2357;.4449,1.3653,1.5711;-.4191,.8721,-1.3445;-2.7098,1.1026,-.4813;.5163,2.5591,.2669;-.3708,-1.0792,1.3593; 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_109 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 385.7919740693 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 1.889e-04 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.061 sec Total time needed 0.150 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:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9981,.5278,.1195;-2.1767,.7226,1.1805;-1.9618,-.9994,-.1691;-2.6765,-1.5938,.4021;-.5217,-1.13,.2798;.6082,-1.1168,-.5061;1.9065,-.6492,.0635;2.0047,-.9527,1.1112;2.7595,-1.0452,-.494;1.8995,.9163,-.0326;2.0316,1.212,-1.0799;2.7454,1.3257,.5259;.5598,1.481,.4884;-.5422,.8072,-.2604;.5293,-1.2975,-1.5777;-2.0801,-1.2116,-1.2357;.4449,1.3653,1.5711;-.4191,.8721,-1.3445;-2.7098,1.1026,-.4813;.5163,2.5591,.2669;-.3708,-1.0792,1.3593; 1 1 DSD-PBEP86/2013 cc-pVTZ EnGrad D3BJ RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 128 0.56102 -0.74420 -0.18318 1.85290 -1.76561 0.08730 0.19100 -0.37701 -0.18601 0.27527 0.69969 0.56102 -0.74220 -0.18118 1.85290 -1.77146 0.08144 0.19100 -0.37017 -0.17917 0.26751 0.67994 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 0.099748 -0.001535 0.103018 -0.002639 0.118996 0.171742 0.082968 -0.000220 0.003854 0.098534 -0.008610 -0.002104 0.065494 0.244156 0.002384 -0.002006 -0.002937 0.003802 -0.001585 0.018818 0.008120 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 0.101153 -0.001884 0.104509 -0.002843 0.121338 0.170870 0.084506 -0.000612 0.003626 0.099707 -0.009043 -0.002371 0.067320 0.239674 0.001875 -0.002418 -0.003345 0.003245 -0.001757 0.018671 0.007778 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 6.1926 0.8418 6.2068 0.8255 6.0837 6.0584 6.2249 0.8459 0.8270 6.2285 0.8524 0.8290 6.2087 6.0541 0.7796 0.8425 0.8470 0.8020 0.8271 0.8157 0.8069 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 -0.1926 0.1582 -0.2068 0.1745 -0.0837 -0.0584 -0.2249 0.1541 0.1730 -0.2285 0.1476 0.1710 -0.2087 -0.0541 0.2204 0.1575 0.1530 0.1980 0.1729 0.1843 0.1931 3.8072 0.9843 3.8282 0.9763 3.7348 3.7076 3.8590 0.9822 0.9766 3.8317 0.9803 0.9735 3.8310 3.6227 0.9594 0.9848 0.9825 0.9745 0.9743 0.9683 0.9769 3.8072 0.9843 3.8282 0.9763 3.7348 3.7076 3.8590 0.9822 0.9766 3.8317 0.9803 0.9735 3.8310 3.6227 0.9594 0.9848 0.9825 0.9745 0.9743 0.9683 0.9769 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9722 0.9198 0.9145 0.9591 0.9678 0.9320 0.9736 1.3793 0.4250 0.9471 0.9841 0.3127 0.9329 0.9691 0.9662 0.9053 0.9700 0.9646 0.9336 0.9698 0.9653 0.9324 0.9341 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 13 4 20 5 6 5 13 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 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 6.1932 0.8416 6.2074 0.8251 6.0797 6.0594 6.2247 0.8457 0.8267 6.2290 0.8522 0.8287 6.2085 6.0580 0.7798 0.8423 0.8469 0.8020 0.8267 0.8154 0.8070 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 -0.1932 0.1584 -0.2074 0.1749 -0.0797 -0.0594 -0.2247 0.1543 0.1733 -0.2290 0.1478 0.1713 -0.2085 -0.0580 0.2202 0.1577 0.1531 0.1980 0.1733 0.1846 0.1930 3.8612 0.9895 3.8815 0.9811 3.7878 3.7627 3.9126 0.9876 0.9814 3.8868 0.9858 0.9786 3.8856 3.6834 0.9641 0.9901 0.9879 0.9791 0.9793 0.9731 0.9818 3.6803 0.9568 3.7027 0.9495 3.5713 3.5456 3.7334 0.9543 0.9490 3.7028 0.9521 0.9461 3.7057 3.4641 0.9324 0.9573 0.9546 0.9455 0.9467 0.9390 0.9486 0.1809 0.0327 0.1788 0.0316 0.2165 0.2170 0.1792 0.0333 0.0323 0.1840 0.0337 0.0324 0.1799 0.2193 0.0317 0.0327 0.0333 0.0336 0.0325 0.0341 0.0332 0.9467 0.8843 0.8804 0.9342 0.9431 0.8980 0.9481 1.3141 0.3954 0.9216 0.9503 0.2868 0.9087 0.9434 0.9411 0.8704 0.9438 0.9394 0.8991 0.9361 0.9395 0.9071 0.9081 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 13 4 20 5 6 5 13 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 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 -0.192588 0.158184 -0.206776 0.174542 -0.083731 -0.058439 -0.224891 0.154125 0.172996 -0.228470 0.147623 0.170979 -0.208694 -0.054081 0.220402 0.157501 0.152960 0.198036 0.172925 0.184301 0.193099 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 -0.193210 0.158397 -0.207352 0.174888 -0.079733 -0.059378 -0.224689 0.154339 0.173310 -0.229045 0.147789 0.171324 -0.208534 -0.058048 0.220184 0.157670 0.153129 0.197964 0.173309 0.184638 0.193050 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9981,.5278,.1195;-2.1767,.7226,1.1805;-1.9618,-.9994,-.1691;-2.6765,-1.5938,.4021;-.5217,-1.13,.2798;.6082,-1.1168,-.5061;1.9065,-.6492,.0635;2.0047,-.9527,1.1112;2.7595,-1.0452,-.494;1.8995,.9163,-.0326;2.0316,1.212,-1.0799;2.7454,1.3257,.5259;.5598,1.481,.4884;-.5422,.8072,-.2604;.5293,-1.2975,-1.5777;-2.0801,-1.2116,-1.2357;.4449,1.3653,1.5711;-.4191,.8721,-1.3445;-2.7098,1.1026,-.4813;.5163,2.5591,.2669;-.3708,-1.0792,1.3593; -311.16947875 385.79197407 -696.96145282 -1171.81714826 474.85569544 -620.91535212 309.74587337 2.00459604 30.000025840262 30.000025840262 60.000051680524 -14.127791726256 -0.948093388195 -15.075885114451 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 -301.6884 -300.7592 -300.5535 -299.5190 -299.3676 -299.2951 -299.1102 -299.0612 -33.8985 -31.3343 -30.5808 -27.9904 -27.1620 -24.3974 -24.2937 -23.8845 -21.0099 -20.9660 -20.4379 -19.3382 -19.0188 -18.6678 -18.3934 -17.4879 -17.1715 -16.7232 -16.4582 -16.3417 -15.9326 -14.2830 -4.0328 -2.7151 -1.4704 -1.1817 -0.8652 -0.2955 0.2987 0.4207 0.4823 0.5551 0.9182 1.1932 1.2999 1.7521 2.0142 2.3747 2.4179 3.2855 3.5475 3.7151 3.9782 4.2341 4.7937 4.9388 5.2157 5.3314 5.5381 6.1178 6.3887 6.9428 7.3993 7.4329 7.7235 8.8651 9.1179 9.3111 9.8449 9.9821 10.0436 10.2792 10.3488 10.4301 10.7527 10.9009 11.0018 11.2054 11.3601 11.5058 11.5377 11.7475 11.9679 12.0808 12.3982 12.4585 12.7345 13.2950 13.6446 13.6948 14.8398 15.5526 16.0909 16.9891 17.1887 18.0060 18.5794 18.8653 19.0194 19.5764 19.9359 20.4719 20.8045 21.6524 22.4272 22.4739 23.0495 23.2078 23.7030 24.0910 24.4017 24.7071 24.9493 25.3007 25.6747 25.9231 26.3621 26.6799 26.8771 27.1236 27.5881 27.7197 28.0191 28.3560 28.6798 28.7472 29.0641 29.3006 29.6961 29.8768 29.9958 30.4469 30.5355 30.7303 31.4053 31.5421 31.7181 32.0936 32.4535 32.8162 32.9043 33.4570 33.5584 33.9362 34.2775 34.7896 35.0936 35.2652 35.7012 35.9331 36.2720 36.7943 36.9597 37.1213 37.8968 37.9491 38.3345 38.6099 39.1014 39.4090 39.5050 39.7230 40.3750 40.8942 41.2066 41.2721 42.1836 42.7828 43.2000 43.8579 44.8499 45.2597 45.6744 46.4292 46.7627 48.1116 50.3792 51.0470 54.1371 55.7752 58.2444 59.7872 62.0713 62.9098 63.4767 64.0855 64.4184 64.8599 65.2610 65.6990 66.4012 66.9112 67.6088 68.0501 68.1043 68.2113 68.7386 68.9728 69.4207 69.9510 70.0758 70.3913 70.8731 71.0023 71.4451 71.6239 71.9954 72.6315 72.7089 73.1110 73.5390 74.1953 74.3402 74.6174 75.2240 75.7669 75.8612 76.2598 76.7347 76.9867 77.7140 77.8597 78.3447 78.5521 78.6884 79.5434 79.6963 80.1220 80.6152 80.9956 81.2133 81.5631 81.7343 81.8561 82.1548 82.6572 83.4211 83.7843 83.9105 84.2446 84.3210 84.8136 85.0296 85.3442 85.5822 85.8908 85.9533 86.2608 86.5239 86.8677 87.0598 87.2864 87.8809 88.0948 88.7354 88.8003 89.5162 89.6934 89.9026 89.9366 90.7798 90.9443 91.4440 91.7669 91.9717 92.2062 92.2550 93.0314 93.5557 93.7815 93.9924 94.5322 95.2767 95.4811 95.5867 96.4381 97.0671 97.1442 97.5939 98.0020 98.6152 99.1861 99.5665 99.9497 100.4912 100.5462 100.6338 100.8129 101.1565 101.7165 101.8138 102.2285 102.2686 102.7626 103.0516 103.2266 103.9042 104.2797 104.4887 104.7926 105.3371 105.7366 105.9191 105.9473 106.4788 106.5875 106.9063 107.4910 107.5503 108.3131 108.7154 108.9451 109.0638 109.4926 109.6766 110.0206 110.0778 110.5494 110.8590 110.9449 111.3295 111.8763 112.1140 112.5913 113.2677 113.4280 113.9045 114.2467 114.3666 114.6900 114.9841 115.1575 115.6561 115.8925 116.0960 116.2611 116.7421 117.6282 117.6455 117.8719 118.4128 119.0649 119.4647 119.5799 120.2705 120.5156 120.8352 121.6117 122.5390 122.8742 123.0278 123.0867 124.2958 124.4973 125.3314 125.6938 125.9145 126.7998 127.4768 127.9097 128.9191 129.1215 130.5418 130.9881 131.4554 131.9719 132.1185 132.8681 133.7060 133.8877 134.7316 134.9447 135.2109 135.8493 136.0405 136.4025 137.1259 137.7591 138.1653 138.6811 138.9031 139.8643 140.4162 141.0445 141.8434 142.0194 143.6685 144.1221 144.8893 145.3943 146.2585 146.4172 146.7889 147.4196 147.6832 148.7157 149.2001 149.5868 149.8963 150.5804 150.9068 151.6122 152.0854 152.9132 154.3817 156.4868 157.2118 157.9943 158.8796 162.2971 163.0087 164.5538 165.2209 165.8716 166.2334 167.6648 309.4836 314.1173 335.5813 340.9267 354.3009 362.3800 365.8258 371.5093 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 -0.215459 0.167131 -0.234227 0.183344 -0.061212 -0.060511 -0.249178 0.163824 0.182631 -0.247395 0.159243 0.181310 -0.232243 -0.067112 0.223652 0.166797 0.162670 0.200679 0.182094 0.195532 0.198431 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 0.097947 -0.000225 0.102040 -0.000898 0.125682 0.166715 0.082637 0.001433 0.006530 0.097671 -0.006329 -0.000237 0.064946 0.226496 0.002198 -0.000340 -0.001625 0.002618 0.000552 0.022412 0.009777 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 6.2155 0.8329 6.2342 0.8167 6.0612 6.0605 6.2492 0.8362 0.8174 6.2474 0.8408 0.8187 6.2322 6.0671 0.7763 0.8332 0.8373 0.7993 0.8179 0.8045 0.8016 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 -0.2155 0.1671 -0.2342 0.1833 -0.0612 -0.0605 -0.2492 0.1638 0.1826 -0.2474 0.1592 0.1813 -0.2322 -0.0671 0.2237 0.1668 0.1627 0.2007 0.1821 0.1955 0.1984 3.8656 0.9862 3.8849 0.9769 3.7984 3.7854 3.9202 0.9842 0.9766 3.8909 0.9817 0.9729 3.8963 3.7371 0.9607 0.9865 0.9844 0.9772 0.9751 0.9680 0.9781 3.6855 0.9537 3.7067 0.9455 3.5851 3.5714 3.7420 0.9511 0.9445 3.7077 0.9483 0.9407 3.7174 3.5212 0.9291 0.9539 0.9513 0.9439 0.9427 0.9342 0.9451 0.1801 0.0325 0.1782 0.0315 0.2134 0.2140 0.1782 0.0331 0.0321 0.1831 0.0334 0.0322 0.1789 0.2159 0.0316 0.0326 0.0331 0.0334 0.0323 0.0338 0.0330 0.9387 0.8809 0.8884 0.9242 0.9340 0.9038 0.9394 1.2966 0.4025 0.9129 0.9629 0.2916 0.9014 0.9347 0.9302 0.8679 0.9358 0.9292 0.9009 0.9540 0.9306 0.8933 0.9006 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 13 4 20 5 6 5 13 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -0.013815371 -311.858021987499 0.56102 -0.72199 -0.16096 1.85290 -1.79061 0.06229 0.19100 -0.34756 -0.15656 0.23302 0.59230