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:-1.9986,.7402,.0766;-2.1895,.8624,1.1462;-1.7471,-.9405,-.1476;-2.6184,-1.3384,.3779;-.4264,-1.3695,.4033;.6941,-1.2841,-.367;2.0067,-.6875,.0672;2.2192,-.8781,1.1249;2.8586,-1.0262,-.527;1.7978,.8878,-.1451;1.8546,1.1309,-1.2114;2.6084,1.4225,.3549;.4228,1.2579,.4551;-.7559,1.3177,-.3773;.5296,-1.2132,-1.4467;-1.8446,-1.1237,-1.2189;.1183,.3101,.9671;-.6302,1.4192,-1.4591;-2.8728,.9858,-.5266;.3929,1.8961,1.3528;-.3461,-1.5131,1.4824; 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 0.700000 ScalDFX 0.300000 ScalDFC 0.430000 ScalLDAC 0.430000 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_32 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 380.6083253585 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 2.038e-04 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.040 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:-1.9986,.7402,.0766;-2.1895,.8624,1.1462;-1.7471,-.9405,-.1476;-2.6184,-1.3384,.3779;-.4264,-1.3695,.4033;.6941,-1.2841,-.367;2.0067,-.6875,.0672;2.2192,-.8781,1.1249;2.8586,-1.0262,-.527;1.7978,.8878,-.1451;1.8546,1.1309,-1.2114;2.6084,1.4225,.3549;.4228,1.2579,.4551;-.7559,1.3177,-.3773;.5296,-1.2132,-1.4467;-1.8446,-1.1237,-1.2189;.1183,.3101,.9671;-.6302,1.4192,-1.4591;-2.8728,.9858,-.5266;.3929,1.8961,1.3528;-.3461,-1.5131,1.4824; 1 1 DSD-PBEP86 cc-pVTZ EnGrad D3BJ RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 8 0.07513 -0.84903 -0.77390 0.87611 0.15143 1.02754 0.39056 -0.50572 -0.11516 1.29152 3.28279 0.07513 -0.84937 -0.77424 0.87611 0.12978 1.00589 0.39056 -0.49089 -0.10033 1.27332 3.23652 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 0.121123 0.006583 0.149905 0.004850 0.020195 0.084697 0.084624 -0.006592 -0.005375 0.110331 -0.014658 -0.004121 0.082448 0.340049 -0.017140 -0.004059 0.006905 0.019360 0.004517 0.032579 -0.016221 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 0.123412 0.006531 0.150893 0.004839 0.022954 0.084390 0.085832 -0.007022 -0.005658 0.111304 -0.015025 -0.004353 0.084667 0.333293 -0.017764 -0.004390 0.006700 0.018515 0.004538 0.032773 -0.016428 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 6.2477 0.8186 6.2324 0.8133 6.1590 6.1277 6.2100 0.8510 0.8325 6.2429 0.8487 0.8283 6.2244 5.8642 0.8352 0.8227 0.8539 0.7822 0.8086 0.7807 0.8160 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 -0.2477 0.1814 -0.2324 0.1867 -0.1590 -0.1277 -0.2100 0.1490 0.1675 -0.2429 0.1513 0.1717 -0.2244 0.1358 0.1648 0.1773 0.1461 0.2178 0.1914 0.2193 0.1840 3.8179 0.9745 3.8693 0.9677 3.7436 3.7710 3.8420 0.9841 0.9749 3.8412 0.9824 0.9759 3.7699 3.4379 0.9779 0.9725 1.0304 0.9614 0.9715 0.9674 0.9796 3.8179 0.9745 3.8693 0.9677 3.7436 3.7710 3.8420 0.9841 0.9749 3.8412 0.9824 0.9759 3.7699 3.4379 0.9779 0.9725 1.0304 0.9614 0.9715 0.9674 0.9796 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9510 0.7563 1.1185 0.9566 0.9533 1.0183 0.1161 0.9602 1.6936 0.9349 0.9744 0.9612 0.9680 0.9699 0.9049 0.9746 0.9635 0.9402 1.0875 0.8263 0.8977 0.9343 0 1 0 2 0 13 0 18 2 3 2 4 2 13 2 15 4 5 4 20 5 6 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 6.2451 0.8181 6.2331 0.8128 6.1561 6.1280 6.2108 0.8507 0.8321 6.2435 0.8485 0.8280 6.2218 5.8720 0.8354 0.8225 0.8544 0.7829 0.8082 0.7801 0.8159 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 -0.2451 0.1819 -0.2331 0.1872 -0.1561 -0.1280 -0.2108 0.1493 0.1679 -0.2435 0.1515 0.1720 -0.2218 0.1280 0.1646 0.1775 0.1456 0.2171 0.1918 0.2199 0.1841 3.8797 0.9791 3.9257 0.9724 3.8070 3.8275 3.8978 0.9897 0.9800 3.8984 0.9881 0.9811 3.8313 3.4992 0.9841 0.9777 1.0368 0.9665 0.9759 0.9712 0.9848 3.6792 0.9461 3.7246 0.9391 3.5698 3.5912 3.7107 0.9556 0.9470 3.7077 0.9538 0.9478 3.6324 3.3040 0.9480 0.9441 0.9910 0.9344 0.9438 0.9367 0.9502 0.2005 0.0330 0.2011 0.0334 0.2372 0.2363 0.1871 0.0341 0.0330 0.1907 0.0343 0.0333 0.1989 0.1952 0.0361 0.0336 0.0458 0.0320 0.0321 0.0345 0.0345 0.9253 0.7177 1.0770 0.9313 0.9274 0.9817 0.1066 0.9340 1.5945 0.9090 0.9385 0.9343 0.9416 0.9443 0.8677 0.9480 0.9377 0.9045 1.0471 0.7973 0.8721 0.9097 0 1 0 2 0 13 0 18 2 3 2 4 2 13 2 15 4 5 4 20 5 6 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 -0.247749 0.181438 -0.232403 0.186671 -0.158977 -0.127714 -0.210013 0.149014 0.167538 -0.242879 0.151269 0.171686 -0.224412 0.135813 0.164843 0.177310 0.146054 0.217766 0.191409 0.219313 0.184022 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 -0.245115 0.181857 -0.233055 0.187226 -0.156112 -0.128009 -0.210761 0.149264 0.167874 -0.243495 0.151526 0.171976 -0.221778 0.128003 0.164611 0.177461 0.145595 0.217109 0.191824 0.219877 0.184121 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:-1.9986,.7402,.0766;-2.1895,.8624,1.1462;-1.7471,-.9405,-.1476;-2.6184,-1.3384,.3779;-.4264,-1.3695,.4033;.6941,-1.2841,-.367;2.0067,-.6875,.0672;2.2192,-.8781,1.1249;2.8586,-1.0262,-.527;1.7978,.8878,-.1451;1.8546,1.1309,-1.2114;2.6084,1.4225,.3549;.4228,1.2579,.4551;-.7559,1.3177,-.3773;.5296,-1.2132,-1.4467;-1.8446,-1.1237,-1.2189;.1183,.3101,.9671;-.6302,1.4192,-1.4591;-2.8728,.9858,-.5266;.3929,1.8961,1.3528;-.3461,-1.5131,1.4824; -311.07556570 380.60832536 -691.68389106 -1161.49126759 469.80737653 -620.77919521 309.70362951 2.00442984 29.999921963477 29.999921963477 59.999843926955 -13.660095909626 -0.923348894489 -14.583444804115 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 -302.9866 -300.5084 -300.4630 -300.0306 -299.6564 -299.5511 -299.3365 -299.2151 -33.6421 -31.2430 -30.8112 -28.0150 -27.3774 -24.8886 -24.5105 -23.2247 -21.2958 -20.9596 -20.6016 -19.4541 -18.9885 -18.9233 -17.7336 -17.5987 -17.3954 -17.0816 -16.7113 -16.2183 -15.6742 -12.6993 -6.1325 -2.2983 -1.4545 -1.1518 -0.8175 -0.2171 0.0618 0.2482 0.3219 0.4929 0.9314 1.1051 1.5794 1.6796 1.9662 2.5120 3.1257 3.2227 3.7755 4.0241 4.3878 4.4416 4.7763 5.1202 5.4486 5.4895 5.8510 6.0892 6.3225 7.0490 7.2756 7.4882 7.8700 7.9557 8.6699 8.8437 9.2337 9.5761 9.9055 10.2824 10.4430 10.6669 10.7949 10.9147 11.0566 11.1341 11.2178 11.3900 11.6258 11.8154 12.1281 12.4812 12.5391 12.8907 13.1919 13.3625 13.7502 14.2013 14.5796 15.4848 15.9883 16.6228 17.0265 17.5811 17.7795 18.0668 18.1858 19.4401 19.6190 19.7824 20.5597 21.6401 22.0426 22.1988 22.4351 23.0199 23.5768 23.7537 24.0758 24.4861 24.6095 25.1977 25.4706 25.6794 26.2718 26.6207 26.8886 27.1828 27.2637 27.4482 27.8015 28.1189 28.5756 28.6599 28.9494 29.2678 29.5369 29.7120 29.9438 30.4310 30.5687 30.9195 31.2229 31.7580 32.2712 32.4363 32.8890 32.9305 33.1633 33.3294 33.7015 34.1006 34.1848 34.7039 34.8586 35.2297 35.3540 35.9136 36.4608 36.6485 37.1037 37.4319 37.5735 37.9297 38.2552 38.5702 38.8177 39.0343 39.7365 40.3773 40.9852 41.0925 41.4366 41.7165 42.7284 42.7843 43.3703 43.7187 44.4802 44.7841 45.5544 46.6367 47.1393 48.9093 49.5444 51.0630 53.2865 58.1653 58.4930 60.4238 61.3736 61.9773 62.5880 62.9150 63.7723 64.2830 64.7356 65.2715 65.4478 66.0061 66.3791 66.8778 67.2537 67.4604 68.0845 69.0343 69.7620 70.2540 70.3792 70.6590 71.3936 71.4584 71.8937 72.3208 72.4704 72.6052 72.8902 73.3243 73.5828 73.7637 74.5785 74.9138 75.1677 75.5484 75.7487 76.2866 76.3702 76.5134 76.9940 77.2481 78.2116 78.2995 78.7209 78.9973 79.1506 79.4614 79.7165 80.3963 80.7382 81.4819 81.7450 81.8408 82.3971 82.4891 82.7662 82.9614 83.3866 83.5241 84.0412 84.1925 84.6807 84.7562 84.9748 85.1713 85.7489 86.1607 86.3821 86.7203 86.8444 87.2758 87.4408 87.6872 87.9912 88.3091 88.4878 89.4208 89.4536 89.8448 90.0043 90.2189 90.3233 90.9415 91.6555 91.9533 92.2592 92.5841 93.2048 93.5934 93.9906 94.2774 95.0159 95.4187 95.7281 95.7954 96.1523 96.3455 96.7408 97.2701 97.4710 97.8941 98.7418 98.8265 99.0096 99.3865 99.8358 100.4273 100.6311 101.1169 101.4026 102.0618 102.3014 102.5234 102.7827 103.0917 103.5537 103.6652 104.1146 104.3043 104.4059 104.9501 105.7783 106.0117 106.3536 106.9219 107.2685 107.4468 107.6156 107.8861 107.9462 108.3032 108.8746 109.2882 109.5298 110.0310 110.0839 110.3348 110.5249 111.0153 111.1307 111.6149 111.7543 112.4903 112.7870 112.9463 113.4818 114.0074 114.4086 114.7148 115.2134 115.2186 115.6235 115.8489 116.3953 116.5327 116.8132 117.5774 117.9525 118.2327 118.5390 119.0302 119.3112 119.8498 120.4635 120.6744 121.2616 121.6993 122.2937 122.5749 122.9265 123.4783 123.7722 124.1888 124.8287 124.9253 126.4499 126.9606 127.3362 127.8114 128.3219 128.8677 129.0385 130.9085 131.1388 131.7073 132.1242 132.5309 133.2098 133.7607 133.9470 134.7096 135.0410 135.2937 136.0279 136.4202 136.8517 137.4900 138.0513 138.7839 139.2999 139.9208 140.5703 141.7214 142.6239 142.8876 143.2367 143.5093 143.8988 145.1215 145.5624 146.0922 147.2093 147.3463 147.6538 147.9895 148.7580 149.2610 150.1176 150.3969 151.3889 152.1902 152.5274 153.2239 155.1212 156.2092 157.2527 157.6914 159.8454 162.1420 162.9925 164.5340 165.2127 166.6521 167.3929 169.0474 302.0337 311.8548 335.6715 341.9649 351.8716 355.0487 373.1296 376.1734 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 -0.253196 0.190978 -0.259190 0.198115 -0.144096 -0.109216 -0.240293 0.159283 0.177046 -0.265326 0.163445 0.181133 -0.224333 0.087682 0.168727 0.186079 0.148309 0.214936 0.201109 0.227868 0.190940 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 0.124112 0.009265 0.150489 0.008528 0.028528 0.091934 0.082603 -0.004951 -0.003391 0.109500 -0.011597 -0.001990 0.086186 0.293965 -0.014957 -0.002113 0.009163 0.013306 0.007824 0.037931 -0.014334 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 6.2532 0.8090 6.2592 0.8019 6.1441 6.1092 6.2403 0.8407 0.8230 6.2653 0.8366 0.8189 6.2243 5.9123 0.8313 0.8139 0.8517 0.7851 0.7989 0.7721 0.8091 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 -0.2532 0.1910 -0.2592 0.1981 -0.1441 -0.1092 -0.2403 0.1593 0.1770 -0.2653 0.1634 0.1811 -0.2243 0.0877 0.1687 0.1861 0.1483 0.2149 0.2011 0.2279 0.1909 3.8866 0.9747 3.9297 0.9671 3.8250 3.8404 3.9031 0.9860 0.9752 3.9049 0.9841 0.9765 3.8478 3.6089 0.9814 0.9747 1.0408 0.9657 0.9702 0.9657 0.9807 3.6912 0.9422 3.7317 0.9345 3.5954 3.6117 3.7167 0.9521 0.9423 3.7150 0.9501 0.9434 3.6531 3.4305 0.9455 0.9414 0.9968 0.9342 0.9384 0.9322 0.9464 0.1954 0.0325 0.1980 0.0326 0.2297 0.2287 0.1865 0.0339 0.0329 0.1900 0.0340 0.0331 0.1946 0.1784 0.0359 0.0333 0.0441 0.0315 0.0318 0.0335 0.0342 0.9166 0.6903 1.1138 0.9213 0.9143 1.0001 0.1182 0.9257 1.5640 0.8984 0.9470 0.9243 0.9331 0.9349 0.8660 0.9392 0.9280 0.9094 1.0825 0.7676 0.8584 0.9050 0 1 0 2 0 13 0 18 2 3 2 4 2 13 2 15 4 5 4 20 5 6 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -0.012025435 -311.786373348668 0.07513 -0.80757 -0.73244 0.87611 -0.02200 0.85412 0.39056 -0.44348 -0.05292 1.12640 2.86309