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:-1.993,.5179,.0758;-2.1938,.7798,1.1179;-1.9998,-1.0219,-.1247;-2.6815,-1.5819,.5161;-.5435,-1.0864,.2888;.5738,-1.0598,-.5277;1.9009,-.6283,.0206;2.0184,-.9947,1.0462;2.721,-1.0266,-.5821;1.9362,.9387,.0182;2.1395,1.2944,-.998;2.7512,1.2923,.655;.569,1.4699,.489;-.4928,.7087,-.2606;.4727,-1.2714,-1.5912;-2.1551,-1.3064,-1.169;.4368,1.3737,1.5721;-.3708,.8024,-1.3431;-2.6505,1.0936,-.5808;.4708,2.5358,.2412;-.367,-1.0318,1.3636; 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 0.720000 ScalDFX 0.280000 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_123 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 387.5197214877 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 1.783e-04 Time for diagonalization 0.037 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.094 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:-1.993,.5179,.0758;-2.1938,.7798,1.1179;-1.9998,-1.0219,-.1247;-2.6815,-1.5819,.5161;-.5435,-1.0864,.2888;.5738,-1.0598,-.5277;1.9009,-.6283,.0206;2.0184,-.9947,1.0462;2.721,-1.0266,-.5821;1.9362,.9387,.0182;2.1395,1.2944,-.998;2.7512,1.2923,.655;.569,1.4699,.489;-.4928,.7087,-.2606;.4727,-1.2714,-1.5912;-2.1551,-1.3064,-1.169;.4368,1.3737,1.5721;-.3708,.8024,-1.3431;-2.6505,1.0936,-.5808;.4708,2.5358,.2412;-.367,-1.0318,1.3636; 1 1 DSD-PBEP86/2013 cc-pVTZ EnGrad RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 128 0.55460 -0.71206 -0.15747 1.83397 -1.97443 -0.14045 0.23233 -0.42764 -0.19531 0.28752 0.73083 0.55460 -0.71365 -0.15905 1.83397 -1.96957 -0.13560 0.23233 -0.42188 -0.18955 0.28216 0.71718 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 0.110785 -0.002049 0.111034 -0.002572 0.124804 0.192104 0.087660 0.000710 0.003574 0.097845 -0.008727 -0.002357 0.066910 0.194858 0.007244 -0.002325 -0.005718 0.003660 -0.004790 0.011805 0.015546 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 0.112170 -0.002281 0.112173 -0.002702 0.126047 0.190053 0.088844 0.000423 0.003432 0.098815 -0.009055 -0.002545 0.068703 0.192298 0.006756 -0.002609 -0.006062 0.003434 -0.004852 0.011756 0.015207 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 6.1899 0.8402 6.2161 0.8236 6.0513 6.0309 6.2293 0.8439 0.8272 6.2299 0.8485 0.8302 6.2133 6.0946 0.7777 0.8391 0.8517 0.8130 0.8270 0.8206 0.8020 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 -0.1899 0.1598 -0.2161 0.1764 -0.0513 -0.0309 -0.2293 0.1561 0.1728 -0.2299 0.1515 0.1698 -0.2133 -0.0946 0.2223 0.1609 0.1483 0.1870 0.1730 0.1794 0.1980 3.8076 0.9837 3.8294 0.9767 3.7088 3.6744 3.8561 0.9800 0.9766 3.8342 0.9791 0.9744 3.8244 3.6717 0.9579 0.9832 0.9827 0.9814 0.9741 0.9684 0.9751 3.8076 0.9837 3.8294 0.9767 3.7088 3.6744 3.8561 0.9800 0.9766 3.8342 0.9791 0.9744 3.8244 3.6717 0.9579 0.9832 0.9827 0.9814 0.9741 0.9684 0.9751 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9722 0.9227 0.8995 0.9627 0.9692 0.9352 0.9725 1.2944 0.4784 0.9461 0.9800 0.3636 0.9343 0.9685 0.9669 0.9084 0.9712 0.9666 0.9377 0.9513 0.9685 0.9430 0.9350 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 6.1908 0.8398 6.2170 0.8231 6.0490 6.0334 6.2296 0.8435 0.8267 6.2308 0.8481 0.8296 6.2136 6.0963 0.7777 0.8387 0.8513 0.8126 0.8265 0.8200 0.8019 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 -0.1908 0.1602 -0.2170 0.1769 -0.0490 -0.0334 -0.2296 0.1565 0.1733 -0.2308 0.1519 0.1704 -0.2136 -0.0963 0.2223 0.1613 0.1487 0.1874 0.1735 0.1800 0.1981 3.8646 0.9888 3.8861 0.9814 3.7637 3.7327 3.9137 0.9852 0.9814 3.8922 0.9845 0.9794 3.8827 3.7355 0.9624 0.9883 0.9882 0.9859 0.9790 0.9733 0.9797 3.6754 0.9557 3.7010 0.9496 3.5473 3.5147 3.7273 0.9515 0.9488 3.7028 0.9507 0.9467 3.6961 3.5057 0.9308 0.9554 0.9543 0.9510 0.9463 0.9393 0.9466 0.1892 0.0331 0.1851 0.0317 0.2163 0.2180 0.1864 0.0337 0.0326 0.1895 0.0337 0.0327 0.1866 0.2298 0.0316 0.0328 0.0339 0.0349 0.0327 0.0340 0.0332 0.9463 0.8858 0.8634 0.9374 0.9443 0.8999 0.9469 1.2351 0.4466 0.9205 0.9451 0.3356 0.9098 0.9423 0.9414 0.8722 0.9448 0.9410 0.9021 0.9166 0.9422 0.9173 0.9082 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 -0.189909 0.159800 -0.216099 0.176384 -0.051254 -0.030859 -0.229283 0.156074 0.172811 -0.229922 0.151544 0.169824 -0.213293 -0.094608 0.222273 0.160899 0.148286 0.186984 0.172968 0.179415 0.197965 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 -0.190845 0.160241 -0.216986 0.176888 -0.049039 -0.033415 -0.229566 0.156515 0.173331 -0.230765 0.151907 0.170369 -0.213643 -0.096301 0.222272 0.161299 0.148679 0.187390 0.173541 0.180007 0.198120 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:-1.993,.5179,.0758;-2.1938,.7798,1.1179;-1.9998,-1.0219,-.1247;-2.6815,-1.5819,.5161;-.5435,-1.0864,.2888;.5738,-1.0598,-.5277;1.9009,-.6283,.0206;2.0184,-.9947,1.0462;2.721,-1.0266,-.5821;1.9362,.9387,.0182;2.1395,1.2944,-.998;2.7512,1.2923,.655;.569,1.4699,.489;-.4928,.7087,-.2606;.4727,-1.2714,-1.5912;-2.1551,-1.3064,-1.169;.4368,1.3737,1.5721;-.3708,.8024,-1.3431;-2.6505,1.0936,-.5808;.4708,2.5358,.2412;-.367,-1.0318,1.3636; -311.18272390 387.51972149 -698.70244539 -1175.20883869 476.50639330 -620.93833252 309.75560862 2.00460723 30.000001983607 30.000001983607 60.000003967214 -12.764440198650 -0.949913135001 -13.714353333651 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 -302.4004 -302.2606 -301.9759 -300.6195 -300.4957 -300.3042 -300.2364 -300.0833 -34.6078 -31.7104 -30.6558 -28.4199 -27.3602 -24.7561 -24.6006 -24.0759 -21.3056 -21.2332 -20.6432 -19.4796 -19.3018 -18.8570 -18.5231 -17.7471 -17.2916 -16.8080 -16.5827 -16.4260 -16.0190 -14.8627 -3.3387 -2.4081 -1.3576 -1.1505 -0.7668 -0.1525 0.3445 0.5296 0.5751 0.6356 1.0670 1.2365 1.4656 1.8296 2.0987 2.5005 2.5834 3.3824 3.5506 3.7803 4.1044 4.4627 4.8202 5.0788 5.3248 5.5085 5.7082 6.2512 6.4198 7.0939 7.3788 7.6231 7.7623 8.8602 9.1021 9.5487 9.9495 10.0523 10.2064 10.3581 10.4512 10.7433 10.8770 10.9535 11.2045 11.3929 11.5194 11.6605 11.7274 11.8492 12.1754 12.3084 12.3932 12.5937 12.9615 13.3419 13.7205 13.8529 15.1873 15.6720 16.5148 17.0885 17.6080 18.3362 18.6140 19.1250 19.3101 20.0985 20.5661 20.7046 21.2339 21.9510 22.5446 22.8552 23.2713 23.5721 23.7999 24.1602 24.5470 24.8462 25.3568 25.5010 25.8701 26.2112 26.6045 27.0262 27.1735 27.4144 27.6608 27.8405 28.4070 28.7577 28.9191 29.1142 29.1789 29.7810 29.9371 30.1741 30.4354 30.7207 30.8958 31.0239 31.6471 32.0242 32.2588 32.2916 32.7621 33.1343 33.1846 33.4875 33.7914 34.1429 34.4842 34.8968 35.2610 35.6122 35.8031 36.1645 36.7742 37.0160 37.0821 37.3722 37.8200 38.0192 38.3839 38.8890 39.3145 39.5076 39.8389 40.2612 40.5422 41.2012 41.6261 41.8096 42.5097 42.8423 43.2605 43.7486 45.0616 45.5576 45.6694 46.4533 47.1566 48.4213 50.2619 50.9481 54.2227 56.6553 58.4898 60.1169 62.2065 62.9244 63.6533 64.3648 64.4738 64.8267 65.5685 65.9008 67.1035 67.2585 67.9241 68.3027 68.5083 68.7188 69.3554 69.4580 69.8774 70.2485 70.3306 70.8047 71.0655 71.5303 71.7625 72.0506 72.4358 73.0476 73.2766 73.6217 74.1515 74.4307 74.6848 74.8491 75.8774 75.9763 76.1561 76.6101 76.9001 77.5682 78.0862 78.3651 78.6328 79.1283 79.4309 79.8686 80.4037 80.6055 80.8211 81.3304 81.7544 82.1058 82.2692 82.6216 82.8158 83.0495 83.7572 84.0460 84.4853 84.6667 84.7615 85.1964 85.4416 85.8002 86.0546 86.2543 86.4069 86.4611 86.9571 87.4438 87.5655 87.8275 88.2836 88.6441 89.0546 89.3614 89.7731 90.0575 90.5724 90.7243 90.9170 91.5388 91.8662 92.3578 92.6031 92.7861 93.5335 93.7777 93.9789 94.2425 94.5047 94.9718 95.7339 95.8915 96.0171 96.9127 97.4825 98.2272 98.4193 98.8717 98.9680 99.3995 100.3926 100.5070 100.7393 100.8521 101.1811 101.6307 101.7741 102.2606 102.5285 102.7376 102.9835 103.2404 103.6562 103.7803 104.0496 104.9305 105.0252 105.2869 105.9271 105.9952 106.2821 106.6099 106.8497 107.1537 107.4754 107.7722 108.4453 108.6174 108.9742 109.3700 109.7940 110.1408 110.2997 110.5795 111.0434 111.2152 111.6343 111.9695 112.1552 112.4022 112.5085 113.2734 113.8209 114.2101 114.6488 114.7161 114.7720 115.0258 115.3955 115.5845 116.1388 116.2766 116.5088 117.0401 117.2156 117.8784 118.3936 118.5701 119.2543 119.6310 119.9912 120.1941 120.5889 120.9719 121.7005 122.2141 122.7755 123.1509 123.4219 123.6924 124.8130 125.1707 125.7304 125.8331 126.7244 127.5064 128.0268 128.3970 129.3960 129.8010 131.0252 131.6889 131.9350 132.2477 132.5087 133.5405 133.8429 134.3281 134.8392 135.0935 136.0420 136.1509 136.3991 137.1170 137.3569 138.1976 138.5103 139.1928 139.7478 139.9497 141.2317 141.5714 142.0750 142.6708 144.1261 144.5189 144.8740 145.4190 146.1000 146.6021 146.8314 147.2581 147.5254 148.1808 149.5945 149.6391 150.5207 151.2828 151.5072 152.2805 152.4693 153.5062 154.3452 157.1954 157.5623 158.8138 159.2073 162.3354 163.0731 164.4890 165.2021 166.3465 166.6699 168.2393 310.6517 315.9162 333.9370 338.8845 354.4235 362.8886 365.8688 370.7578 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 -0.215071 0.171124 -0.245808 0.186490 -0.037685 -0.043746 -0.255691 0.167469 0.183555 -0.252214 0.164626 0.181544 -0.240952 -0.097505 0.226376 0.171654 0.160366 0.194918 0.183985 0.192615 0.203948 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 0.109345 0.000234 0.109038 -0.000367 0.126136 0.180501 0.085864 0.002852 0.006514 0.095908 -0.006104 -0.000040 0.066319 0.185226 0.006399 -0.000091 -0.003599 0.005197 -0.001945 0.015849 0.016762 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 6.2151 0.8289 6.2458 0.8135 6.0377 6.0437 6.2557 0.8325 0.8164 6.2522 0.8354 0.8185 6.2410 6.0975 0.7736 0.8283 0.8396 0.8051 0.8160 0.8074 0.7961 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 -0.2151 0.1711 -0.2458 0.1865 -0.0377 -0.0437 -0.2557 0.1675 0.1836 -0.2522 0.1646 0.1815 -0.2410 -0.0975 0.2264 0.1717 0.1604 0.1949 0.1840 0.1926 0.2039 3.8668 0.9850 3.8894 0.9768 3.7803 3.7663 3.9225 0.9816 0.9763 3.8955 0.9801 0.9735 3.8929 3.7782 0.9590 0.9845 0.9845 0.9819 0.9744 0.9677 0.9765 3.6787 0.9522 3.7052 0.9453 3.5667 3.5515 3.7374 0.9482 0.9440 3.7072 0.9466 0.9411 3.7075 3.5512 0.9276 0.9519 0.9508 0.9474 0.9419 0.9341 0.9436 0.1881 0.0328 0.1843 0.0315 0.2136 0.2147 0.1850 0.0334 0.0323 0.1884 0.0334 0.0324 0.1854 0.2269 0.0314 0.0326 0.0336 0.0346 0.0325 0.0336 0.0329 0.9370 0.8828 0.8689 0.9262 0.9341 0.9063 0.9371 1.2277 0.4475 0.9111 0.9592 0.3397 0.9018 0.9326 0.9298 0.8703 0.9360 0.9299 0.9052 0.9336 0.9321 0.9029 0.8972 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 -311.886796869630 0.55460 -0.71340 -0.15880 1.83397 -1.94483 -0.11086 0.23233 -0.40079 -0.16846 0.25669 0.65244