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:-1.9908,.5565,.1079;-2.1666,.7405,1.1723;-1.883,-.976,-.1749;-2.6655,-1.5377,.3413;-.4735,-1.2461,.32;.6315,-1.1956,-.4708;1.9224,-.6789,.072;2.0567,-.9479,1.1251;2.7903,-1.0388,-.4892;1.8492,.877,-.0736;1.9175,1.1464,-1.1343;2.6983,1.3476,.4301;.521,1.4628,.5088;-.6245,1.0339,-.303;.5316,-1.3034,-1.5513;-1.9615,-1.173,-1.2488;.3862,1.2359,1.5701;-.4975,1.1815,-1.3796;-2.7813,1.036,-.4808;.6023,2.562,.4073;-.3359,-1.2276,1.4027; 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_88 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 382.0419319739 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 2.079e-04 Time for diagonalization 0.051 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.124 sec Total time needed 0.318 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:-1.9908,.5565,.1079;-2.1666,.7405,1.1723;-1.883,-.976,-.1749;-2.6655,-1.5377,.3413;-.4735,-1.2461,.32;.6315,-1.1956,-.4708;1.9224,-.6789,.072;2.0567,-.9479,1.1251;2.7903,-1.0388,-.4892;1.8492,.877,-.0736;1.9175,1.1464,-1.1343;2.6983,1.3476,.4301;.521,1.4628,.5088;-.6245,1.0339,-.303;.5316,-1.3034,-1.5513;-1.9615,-1.173,-1.2488;.3862,1.2359,1.5701;-.4975,1.1815,-1.3796;-2.7813,1.036,-.4808;.6023,2.562,.4073;-.3359,-1.2276,1.4027; 1 1 DSD-PBEP86/2013 cc-pVTZ EnGrad RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 128 0.53854 -0.97137 -0.43284 1.89250 -1.09514 0.79736 0.15437 -0.32588 -0.17152 0.92334 2.34693 0.53854 -0.95741 -0.41887 1.89250 -1.11947 0.77303 0.15437 -0.31777 -0.16340 0.89428 2.27307 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 0.091880 0.002838 0.092378 -0.001618 0.099454 0.091510 0.071792 -0.002671 0.001990 0.103235 -0.009785 -0.002509 0.068873 0.356155 -0.011300 -0.001176 0.001751 0.016479 0.006007 0.032341 -0.007624 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 0.092729 0.002609 0.093878 -0.001742 0.101910 0.093329 0.073631 -0.003009 0.001911 0.104422 -0.010125 -0.002662 0.070442 0.348380 -0.011578 -0.001547 0.001496 0.015590 0.005876 0.032343 -0.007882 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 6.2042 0.8330 6.2004 0.8259 6.1348 6.1520 6.2152 0.8460 0.8302 6.2284 0.8555 0.8280 6.2166 5.9465 0.7913 0.8426 0.8362 0.7744 0.8226 0.8036 0.8126 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 -0.2042 0.1670 -0.2004 0.1741 -0.1348 -0.1520 -0.2152 0.1540 0.1698 -0.2284 0.1445 0.1720 -0.2166 0.0535 0.2087 0.1574 0.1638 0.2256 0.1774 0.1964 0.1874 3.7912 0.9801 3.8356 0.9745 3.7560 3.7598 3.8496 0.9829 0.9766 3.8225 0.9811 0.9725 3.8361 3.4491 0.9653 0.9841 0.9813 0.9573 0.9747 0.9666 0.9775 3.7912 0.9801 3.8356 0.9745 3.7560 3.7598 3.8496 0.9829 0.9766 3.8225 0.9811 0.9725 3.8361 3.4491 0.9653 0.9841 0.9813 0.9573 0.9747 0.9666 0.9775 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9662 0.9026 0.9458 0.9546 0.9675 0.9365 0.9727 1.5921 0.2356 0.9494 0.9708 0.1878 0.9385 0.9712 0.9679 0.9129 0.9678 0.9638 0.9112 1.0161 0.9601 0.9115 0.9268 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 6.2051 0.8326 6.2015 0.8253 6.1313 6.1495 6.2155 0.8457 0.8295 6.2294 0.8551 0.8275 6.2162 5.9542 0.7913 0.8423 0.8358 0.7747 0.8220 0.8030 0.8125 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 -0.2051 0.1674 -0.2015 0.1747 -0.1313 -0.1495 -0.2155 0.1543 0.1705 -0.2294 0.1449 0.1725 -0.2162 0.0458 0.2087 0.1577 0.1642 0.2253 0.1780 0.1970 0.1875 3.8506 0.9850 3.8925 0.9793 3.8163 3.8217 3.9065 0.9883 0.9815 3.8823 0.9867 0.9775 3.8961 3.5167 0.9703 0.9894 0.9865 0.9617 0.9794 0.9710 0.9826 3.6639 0.9522 3.7046 0.9469 3.5807 3.5867 3.7204 0.9545 0.9483 3.6881 0.9522 0.9443 3.7056 3.3087 0.9369 0.9558 0.9531 0.9299 0.9465 0.9355 0.9485 0.1867 0.0329 0.1879 0.0324 0.2356 0.2349 0.1861 0.0338 0.0331 0.1942 0.0345 0.0331 0.1905 0.2081 0.0334 0.0336 0.0334 0.0317 0.0329 0.0355 0.0341 0.9405 0.8663 0.9114 0.9293 0.9423 0.9009 0.9465 1.5052 0.2184 0.9234 0.9360 0.1734 0.9132 0.9450 0.9421 0.8767 0.9410 0.9380 0.8748 0.9801 0.9341 0.8856 0.9019 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 -0.204240 0.167004 -0.200404 0.174149 -0.134820 -0.151969 -0.215219 0.153961 0.169847 -0.228411 0.144509 0.171965 -0.216648 0.053521 0.208732 0.157353 0.163816 0.225576 0.177441 0.196432 0.187406 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 -0.205082 0.167398 -0.201504 0.174704 -0.131343 -0.149496 -0.215454 0.154335 0.170466 -0.229400 0.144894 0.172507 -0.216231 0.045806 0.208712 0.157678 0.164199 0.225293 0.177964 0.197040 0.187514 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:-1.9908,.5565,.1079;-2.1666,.7405,1.1723;-1.883,-.976,-.1749;-2.6655,-1.5377,.3413;-.4735,-1.2461,.32;.6315,-1.1956,-.4708;1.9224,-.6789,.072;2.0567,-.9479,1.1251;2.7903,-1.0388,-.4892;1.8492,.877,-.0736;1.9175,1.1464,-1.1343;2.6983,1.3476,.4301;.521,1.4628,.5088;-.6245,1.0339,-.303;.5316,-1.3034,-1.5513;-1.9615,-1.173,-1.2488;.3862,1.2359,1.5701;-.4975,1.1815,-1.3796;-2.7813,1.036,-.4808;.6023,2.562,.4073;-.3359,-1.2276,1.4027; -311.16175729 382.04193197 -693.20368926 -1164.41399752 471.21030826 -620.88424047 309.72248318 2.00464698 30.000009341503 30.000009341503 60.000018683007 -12.755043790030 -0.944785053851 -13.699828843881 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 -303.8064 -300.9070 -300.8574 -300.8247 -300.7018 -300.5209 -300.3183 -299.9174 -33.7349 -31.4465 -31.2206 -28.1508 -27.6061 -24.6850 -24.5848 -23.6857 -21.3106 -21.1466 -20.5177 -19.5685 -19.0991 -18.9334 -18.6394 -17.5919 -17.5405 -16.9961 -16.7672 -16.3968 -16.0859 -13.4580 -5.2860 -2.3567 -1.4195 -1.0807 -0.7985 -0.1844 0.3994 0.4206 0.5269 0.6409 0.8990 1.3073 1.3224 1.8613 2.1411 2.4456 2.5898 3.4088 3.8431 4.0852 4.2382 4.4966 4.7891 5.1398 5.3909 5.5793 5.8369 6.2684 6.7430 7.1017 7.4661 7.8823 7.9250 8.6509 9.2414 9.4362 9.6137 9.8018 10.2001 10.3484 10.5461 10.6956 10.8813 10.9831 11.1673 11.2534 11.5286 11.6619 11.8237 11.8507 11.9465 12.3285 12.6424 12.8018 13.0350 13.6035 13.6547 14.1996 14.4149 15.6594 16.2029 16.7783 17.2876 17.9151 18.6707 18.9847 19.1440 19.3049 19.4140 20.2951 20.7632 21.2090 21.7760 22.5512 22.6947 22.9239 23.2328 23.9635 24.4433 24.7733 24.9798 25.3650 25.7479 26.0689 26.4423 26.6066 26.9628 27.6347 27.9408 27.9882 28.1719 28.6518 28.7634 28.9338 29.0716 29.2335 29.5051 29.7477 29.9995 30.4078 30.9785 31.0325 31.2232 31.5438 31.8786 32.2155 32.4091 32.9952 33.3183 33.3901 33.6900 34.2729 34.3224 34.6373 35.1119 35.3755 35.5918 35.9181 36.5801 36.9730 37.2929 37.4754 37.7863 38.0931 38.6731 39.0044 39.1569 39.3286 39.6885 39.7878 40.6167 40.6801 41.2804 41.7573 42.4103 43.0436 43.3254 44.1195 45.0441 45.1607 45.9424 46.1173 46.8193 48.6275 50.0714 50.9768 53.8556 56.6137 59.6622 60.4321 62.7098 63.2330 63.5410 63.7942 64.6520 65.3082 65.6004 65.6450 66.1988 66.4054 66.8557 67.5027 67.7612 68.5232 68.9043 69.0828 69.4679 69.9683 70.0506 70.3768 70.9115 71.1611 71.9460 72.0299 72.2488 72.7913 73.1429 73.3843 73.5381 74.1864 74.7842 75.0077 75.6071 75.7975 76.1091 76.3923 76.4951 77.1292 77.2140 77.8636 78.0174 78.5051 78.7379 79.0983 79.1539 80.0716 80.2282 80.3434 81.0269 81.5424 81.7611 81.9638 82.5570 82.8836 83.1950 83.9272 84.0951 84.2375 84.3970 84.6550 85.1360 85.3017 85.4343 86.0914 86.1564 86.5232 86.7703 86.8903 87.0979 87.2746 87.6948 87.8843 88.2395 88.6851 88.7933 89.0299 89.6393 90.1047 90.3593 90.9784 91.2379 91.6066 91.7472 92.0835 92.7110 93.1268 93.2945 93.7352 93.9590 94.2690 94.6176 95.3669 95.4272 96.3637 96.5269 97.2392 97.6760 97.9313 98.0845 98.5353 99.0895 99.6287 99.9067 100.3134 100.5652 100.7425 101.2708 101.6073 101.9967 102.3454 102.6614 102.8680 103.0272 103.2894 103.4155 103.8910 104.1498 104.4986 105.2889 105.4497 105.7536 106.2680 106.4233 106.6929 106.9188 107.1593 107.5059 107.7024 108.0618 108.7839 109.0072 109.2820 109.5288 109.7829 109.8978 110.3986 110.7183 110.9565 111.3990 111.6995 111.9431 112.5540 112.6029 113.2249 113.8103 113.9987 114.4738 114.8395 114.9978 115.2722 115.4969 116.1669 116.5355 116.8402 116.9856 117.4065 117.7498 118.0631 118.4605 118.6671 119.0135 119.7214 120.2284 120.5876 120.7353 121.2165 122.1854 123.1015 123.4953 123.7753 124.0470 124.4708 125.0981 125.6674 125.9617 126.7842 127.7380 128.0782 128.4781 129.1368 129.9808 130.3976 131.4672 131.9713 132.3592 132.7727 133.5044 134.0608 134.3209 134.5511 135.3810 136.3039 136.5129 136.5233 137.0402 137.6711 138.1056 138.3879 139.2232 139.9564 140.6745 141.3779 142.2258 142.7949 143.1255 144.2385 145.3578 145.6411 146.3878 146.7643 147.3837 148.1050 148.3667 149.4012 149.6048 150.0363 150.2351 150.3780 150.8629 151.0347 152.3635 152.5190 154.8756 156.0856 157.1487 158.2592 158.6035 163.1563 163.5207 165.1245 165.6682 166.3583 166.7926 168.1513 304.3862 311.4614 338.0942 342.0751 357.3236 360.3234 365.5485 376.5248 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 -0.230507 0.176576 -0.229955 0.184048 -0.105851 -0.131936 -0.246459 0.165834 0.182674 -0.249944 0.158924 0.183986 -0.236876 0.009684 0.213850 0.167667 0.173573 0.224599 0.186923 0.209317 0.193872 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 0.087190 0.003985 0.090679 0.000013 0.113902 0.100310 0.072658 -0.000323 0.006244 0.103010 -0.006486 -0.000016 0.066534 0.316006 -0.008607 0.000635 0.002939 0.010920 0.007978 0.037040 -0.004610 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 6.2305 0.8234 6.2300 0.8160 6.1059 6.1319 6.2465 0.8342 0.8173 6.2499 0.8411 0.8160 6.2369 5.9903 0.7861 0.8323 0.8264 0.7754 0.8131 0.7907 0.8061 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 -0.2305 0.1766 -0.2300 0.1840 -0.1059 -0.1319 -0.2465 0.1658 0.1827 -0.2499 0.1589 0.1840 -0.2369 0.0097 0.2139 0.1677 0.1736 0.2246 0.1869 0.2093 0.1939 3.8628 0.9814 3.8943 0.9747 3.8268 3.8342 3.9159 0.9843 0.9761 3.8871 0.9820 0.9714 3.9092 3.6263 0.9665 0.9858 0.9825 0.9607 0.9749 0.9648 0.9784 3.6774 0.9488 3.7075 0.9425 3.5982 3.6057 3.7315 0.9508 0.9436 3.6948 0.9478 0.9386 3.7215 3.4300 0.9333 0.9525 0.9494 0.9295 0.9422 0.9300 0.9446 0.1853 0.0326 0.1867 0.0322 0.2286 0.2285 0.1843 0.0335 0.0325 0.1923 0.0342 0.0328 0.1877 0.1963 0.0332 0.0333 0.0331 0.0313 0.0326 0.0348 0.0339 0.9319 0.8644 0.9242 0.9185 0.9323 0.9038 0.9371 1.4610 0.2521 0.9131 0.9495 0.1936 0.9035 0.9351 0.9285 0.8744 0.9317 0.9264 0.8731 1.0091 0.9246 0.8678 0.8957 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 -311.863046863647 0.53854 -0.86823 -0.32969 1.89250 -1.24826 0.64424 0.15437 -0.28663 -0.13226 0.73569 1.86997