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:-1.9936,.5176,.0818;-2.1916,.7712,1.1265;-1.9993,-1.0207,-.1303;-2.6825,-1.586,.5041;-.5439,-1.0871,.2863;.5764,-1.0618,-.5261;1.9008,-.6287,.0261;2.0136,-.9879,1.0546;2.7238,-1.0304,-.5705;1.9354,.9382,.0132;2.1339,1.2875,-1.0063;2.753,1.2963,.644;.5699,1.471,.487;-.4948,.7099,-.2581;.4789,-1.2706,-1.5905;-2.1515,-1.2967,-1.1773;.4412,1.3769,1.5707;-.3761,.8021,-1.3411;-2.6531,1.0981,-.5686;.4717,2.5365,.2374;-.3707,-1.0348,1.3618; 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_122 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 387.4996562086 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 1.781e-04 Time for diagonalization 0.036 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.048 sec Total time needed 0.090 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:-1.9936,.5176,.0818;-2.1916,.7712,1.1265;-1.9993,-1.0207,-.1303;-2.6825,-1.586,.5041;-.5439,-1.0871,.2863;.5764,-1.0618,-.5261;1.9008,-.6287,.0261;2.0136,-.9879,1.0546;2.7238,-1.0304,-.5705;1.9354,.9382,.0132;2.1339,1.2875,-1.0063;2.753,1.2963,.644;.5699,1.471,.487;-.4948,.7099,-.2581;.4789,-1.2706,-1.5905;-2.1515,-1.2967,-1.1773;.4412,1.3769,1.5707;-.3761,.8021,-1.3411;-2.6531,1.0981,-.5686;.4717,2.5365,.2374;-.3707,-1.0348,1.3618; 1 1 DSD-PBEP86/2013 cc-pVTZ EnGrad RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 128 0.55338 -0.70658 -0.15320 1.83671 -1.97452 -0.13781 0.22929 -0.42525 -0.19596 0.28436 0.72279 0.55338 -0.70825 -0.15487 1.83671 -1.96974 -0.13303 0.22929 -0.41937 -0.19008 0.27895 0.70904 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 0.110569 -0.002105 0.111047 -0.002631 0.123670 0.192935 0.087612 0.000702 0.003684 0.097915 -0.008726 -0.002301 0.066911 0.195155 0.007297 -0.002363 -0.005590 0.003614 -0.004764 0.011950 0.015419 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 0.111957 -0.002339 0.112192 -0.002759 0.124960 0.190850 0.088798 0.000414 0.003544 0.098886 -0.009055 -0.002488 0.068704 0.192572 0.006805 -0.002648 -0.005933 0.003380 -0.004824 0.011901 0.015084 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 6.1895 0.8405 6.2161 0.8236 6.0529 6.0301 6.2291 0.8441 0.8269 6.2300 0.8485 0.8300 6.2129 6.0948 0.7776 0.8392 0.8515 0.8129 0.8270 0.8205 0.8023 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 -0.1895 0.1595 -0.2161 0.1764 -0.0529 -0.0301 -0.2291 0.1559 0.1731 -0.2300 0.1515 0.1700 -0.2129 -0.0948 0.2224 0.1608 0.1485 0.1871 0.1730 0.1795 0.1977 3.8075 0.9838 3.8292 0.9766 3.7104 3.6740 3.8562 0.9802 0.9765 3.8341 0.9791 0.9743 3.8246 3.6711 0.9579 0.9832 0.9827 0.9813 0.9741 0.9685 0.9752 3.8075 0.9838 3.8292 0.9766 3.7104 3.6740 3.8562 0.9802 0.9765 3.8341 0.9791 0.9743 3.8246 3.6711 0.9579 0.9832 0.9827 0.9813 0.9741 0.9685 0.9752 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9723 0.9227 0.8997 0.9626 0.9691 0.9350 0.9726 1.2958 0.4791 0.9461 0.9803 0.3611 0.9341 0.9686 0.9667 0.9080 0.9711 0.9665 0.9376 0.9518 0.9685 0.9429 0.9351 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 6.1905 0.8400 6.2170 0.8231 6.0506 6.0327 6.2293 0.8437 0.8264 6.2308 0.8481 0.8295 6.2133 6.0965 0.7776 0.8388 0.8511 0.8125 0.8265 0.8200 0.8021 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 -0.1905 0.1600 -0.2170 0.1769 -0.0506 -0.0327 -0.2293 0.1563 0.1736 -0.2308 0.1519 0.1705 -0.2133 -0.0965 0.2224 0.1612 0.1489 0.1875 0.1735 0.1800 0.1979 3.8645 0.9889 3.8860 0.9813 3.7653 3.7323 3.9138 0.9854 0.9813 3.8922 0.9845 0.9793 3.8829 3.7350 0.9624 0.9883 0.9882 0.9858 0.9790 0.9734 0.9799 3.6754 0.9558 3.7008 0.9496 3.5488 3.5143 3.7274 0.9517 0.9487 3.7026 0.9508 0.9466 3.6963 3.5052 0.9307 0.9555 0.9542 0.9509 0.9462 0.9394 0.9467 0.1892 0.0331 0.1852 0.0317 0.2165 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 0.0328 0.0340 0.0332 0.9464 0.8859 0.8636 0.9373 0.9441 0.8997 0.9470 1.2365 0.4472 0.9204 0.9454 0.3331 0.9096 0.9424 0.9412 0.8719 0.9448 0.9409 0.9020 0.9171 0.9422 0.9172 0.9083 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 -0.189527 0.159526 -0.216093 0.176374 -0.052894 -0.030104 -0.229067 0.155896 0.173080 -0.229978 0.151490 0.169991 -0.212924 -0.094760 0.222405 0.160816 0.148520 0.187105 0.172953 0.179451 0.197739 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 -0.190468 0.159968 -0.216980 0.176883 -0.050599 -0.032708 -0.229346 0.156336 0.173602 -0.230828 0.151853 0.170538 -0.213270 -0.096485 0.222400 0.161215 0.148913 0.187503 0.173531 0.180044 0.197897 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:-1.9936,.5176,.0818;-2.1916,.7712,1.1265;-1.9993,-1.0207,-.1303;-2.6825,-1.586,.5041;-.5439,-1.0871,.2863;.5764,-1.0618,-.5261;1.9008,-.6287,.0261;2.0136,-.9879,1.0546;2.7238,-1.0304,-.5705;1.9354,.9382,.0132;2.1339,1.2875,-1.0063;2.753,1.2963,.644;.5699,1.471,.487;-.4948,.7099,-.2581;.4789,-1.2706,-1.5905;-2.1515,-1.2967,-1.1773;.4412,1.3769,1.5707;-.3761,.8021,-1.3411;-2.6531,1.0981,-.5686;.4717,2.5365,.2374;-.3707,-1.0348,1.3618; -311.18265831 387.49965621 -698.68231452 -1175.16822569 476.48591117 -620.93873010 309.75607179 2.00460552 30.000000648842 30.000000648842 60.000001297684 -12.764405401922 -0.949896208915 -13.714301610837 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 -302.4037 -302.2636 -301.9643 -300.6179 -300.4948 -300.3063 -300.2384 -300.0885 -34.6020 -31.7155 -30.6608 -28.4175 -27.3553 -24.7555 -24.6015 -24.0804 -21.3066 -21.2341 -20.6421 -19.4828 -19.2928 -18.8555 -18.5266 -17.7422 -17.2900 -16.8124 -16.5838 -16.4334 -16.0216 -14.8589 -3.3646 -2.3922 -1.3594 -1.1461 -0.7669 -0.1562 0.3480 0.5292 0.5772 0.6403 1.0684 1.2369 1.4648 1.8303 2.1012 2.4911 2.5722 3.3841 3.5549 3.7787 4.0969 4.4482 4.8312 5.0752 5.3167 5.5007 5.7050 6.2477 6.4200 7.0947 7.3897 7.6201 7.7630 8.8695 9.1197 9.5516 9.9549 10.0570 10.2104 10.3671 10.4523 10.7393 10.8778 10.9556 11.2036 11.3944 11.5176 11.6616 11.7298 11.8477 12.1682 12.3076 12.3989 12.5961 12.9614 13.3374 13.7198 13.8470 15.1978 15.6649 16.5082 17.0929 17.5929 18.3423 18.6139 19.1454 19.3032 20.0869 20.5378 20.6944 21.2285 21.9407 22.5531 22.8598 23.2658 23.5772 23.7915 24.1664 24.5549 24.8451 25.3461 25.4951 25.8796 26.2200 26.6186 27.0314 27.1566 27.4037 27.6688 27.8345 28.3873 28.7598 28.9133 29.1013 29.1699 29.7673 29.9415 30.1706 30.4292 30.6986 30.8857 31.0103 31.6526 32.0178 32.2450 32.2797 32.7666 33.1276 33.1899 33.5090 33.7862 34.1454 34.4917 34.8870 35.2574 35.6129 35.8193 36.1599 36.7577 37.0174 37.0976 37.3731 37.8287 38.0337 38.3781 38.8732 39.3268 39.4889 39.8403 40.2623 40.5442 41.2119 41.6220 41.7918 42.4991 42.8406 43.2905 43.7673 45.0689 45.5475 45.6969 46.4836 47.1679 48.4121 50.2782 50.9985 54.2487 56.6524 58.5087 60.1375 62.2144 62.9528 63.6550 64.3622 64.5001 64.8621 65.5769 65.8913 67.1148 67.2543 67.9156 68.2887 68.5215 68.7070 69.3541 69.4599 69.8825 70.2537 70.3374 70.7995 71.0775 71.5312 71.7504 72.0477 72.4234 73.0369 73.2440 73.6123 74.1458 74.4463 74.6763 74.8389 75.8739 75.9832 76.1494 76.6134 76.9205 77.5561 78.0939 78.3662 78.6349 79.1266 79.4195 79.8661 80.4093 80.6017 80.8418 81.3382 81.7571 82.1076 82.2659 82.6230 82.8161 83.0410 83.7611 84.0582 84.4851 84.6616 84.7374 85.1825 85.4238 85.8095 86.0566 86.2626 86.4166 86.4410 86.9657 87.4344 87.5581 87.8127 88.2794 88.6397 89.0702 89.3638 89.7845 90.0611 90.5636 90.7021 90.9386 91.5239 91.8529 92.3713 92.5800 92.7902 93.5135 93.7629 93.9714 94.2530 94.5030 94.9554 95.7235 95.8746 96.0263 96.9172 97.4865 98.2293 98.4020 98.8636 98.9713 99.4131 100.4027 100.5004 100.7314 100.8187 101.1812 101.6013 101.7725 102.2563 102.5139 102.7238 102.9640 103.2394 103.6531 103.7722 104.0700 104.9372 105.0224 105.2939 105.9657 106.0055 106.2741 106.6026 106.8593 107.1513 107.4710 107.7830 108.4473 108.6360 108.9671 109.3581 109.8000 110.1430 110.2661 110.5678 111.0328 111.2367 111.6084 111.9500 112.1793 112.3874 112.4925 113.2584 113.8101 114.2294 114.6531 114.6997 114.7716 115.0386 115.3908 115.6066 116.1220 116.2856 116.4835 117.0236 117.2015 117.8779 118.3723 118.5673 119.2427 119.6273 120.0071 120.1756 120.6025 120.9941 121.7052 122.2071 122.8057 123.1616 123.4271 123.6854 124.8227 125.1675 125.7201 125.8733 126.7237 127.5047 128.0262 128.3907 129.4122 129.7767 131.0160 131.6953 131.9493 132.2551 132.5160 133.5277 133.8387 134.3505 134.8494 135.1306 136.0441 136.1601 136.4037 137.1230 137.3444 138.1948 138.5132 139.2023 139.7436 139.9596 141.2297 141.5301 142.0839 142.6627 144.1349 144.5549 144.9036 145.4447 146.1270 146.6342 146.8567 147.3002 147.5642 148.2106 149.5947 149.6563 150.5119 151.2917 151.5049 152.2663 152.4748 153.5039 154.3741 157.1917 157.5514 158.7998 159.2234 162.3409 163.1130 164.5198 165.2152 166.3507 166.6688 168.2145 310.6705 315.8867 334.1029 339.1559 354.4674 362.9270 365.8626 370.7897 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 -0.214709 0.170826 -0.245835 0.186494 -0.038932 -0.043189 -0.255446 0.167258 0.183836 -0.252244 0.164571 0.181722 -0.240545 -0.097814 0.226469 0.171586 0.160581 0.194973 0.183989 0.192663 0.203746 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 0.109138 0.000164 0.109082 -0.000416 0.125181 0.181191 0.085830 0.002825 0.006639 0.096000 -0.006100 0.000015 0.066323 0.185419 0.006423 -0.000126 -0.003474 0.005111 -0.001906 0.016010 0.016671 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 6.2147 0.8292 6.2458 0.8135 6.0389 6.0432 6.2554 0.8327 0.8162 6.2522 0.8354 0.8183 6.2405 6.0978 0.7735 0.8284 0.8394 0.8050 0.8160 0.8073 0.7963 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 -0.2147 0.1708 -0.2458 0.1865 -0.0389 -0.0432 -0.2554 0.1673 0.1838 -0.2522 0.1646 0.1817 -0.2405 -0.0978 0.2265 0.1716 0.1606 0.1950 0.1840 0.1927 0.2037 3.8667 0.9851 3.8893 0.9767 3.7818 3.7662 3.9225 0.9818 0.9762 3.8955 0.9801 0.9734 3.8932 3.7778 0.9589 0.9845 0.9844 0.9819 0.9743 0.9678 0.9766 3.6786 0.9523 3.7050 0.9452 3.5680 3.5514 3.7374 0.9484 0.9439 3.7071 0.9467 0.9410 3.7078 3.5508 0.9275 0.9520 0.9508 0.9473 0.9419 0.9342 0.9437 0.1881 0.0328 0.1843 0.0315 0.2138 0.2148 0.1850 0.0334 0.0323 0.1885 0.0335 0.0324 0.1854 0.2269 0.0314 0.0326 0.0336 0.0345 0.0325 0.0336 0.0329 0.9371 0.8828 0.8691 0.9260 0.9339 0.9061 0.9372 1.2291 0.4479 0.9110 0.9596 0.3373 0.9017 0.9327 0.9295 0.8698 0.9359 0.9297 0.9051 0.9342 0.9321 0.9027 0.8974 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 -311.886760103063 0.55338 -0.70835 -0.15497 1.83671 -1.94519 -0.10847 0.22929 -0.39796 -0.16867 0.25344 0.64420