Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 170.1674 AuxInfo=1/0/N:12,11,4,5,6,7,8,9,10,3,2,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1/rA:29nSO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s3s7;s1s2s3;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:1.6777,-.9236,-.1537;.9133,1.6003,-.1906;-.5267,.1895,.8305;-3.0058,-.9595,-.417;-2.6107,.3227,-1.1564;-1.8189,-1.7975,.0554;-2.323,1.5419,-.2787;-.9718,-1.1588,1.1471;-1.5206,1.2434,.9882;.6072,.4775,.1696;3.1209,-.0798,-.8565;4.0322,.535,.1866;-3.6693,-.73,.4237;-3.5935,-1.5824,-1.0953;-1.7398,.1087,-1.7841;-3.4075,.5977,-1.8513;-1.1857,-2.0295,-.8064;-2.1766,-2.7565,.4402;-3.2636,2.0008,.0371;-1.8082,2.293,-.8812;-1.5461,-1.0939,2.0732;-.1135,-1.7908,1.3803;-1.0423,2.1507,1.3575;-2.1914,.91,1.7794;3.6428,-.8591,-1.4127;2.78,.6551,-1.5841;4.4111,-.2198,.8755;4.8897,1.0034,-.3;3.522,1.3013,.7685; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 777 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 621 ENuc 877.5037336489 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 off 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.915e-05 Time for diagonalization 0.135 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.203 sec 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 170.1674 AuxInfo=1/0/N:12,11,4,5,6,7,8,9,10,3,2,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1/rA:29nSO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s3s7;s1s2s3;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:1.6777,-.9236,-.1537;.9133,1.6003,-.1906;-.5267,.1895,.8305;-3.0058,-.9595,-.417;-2.6107,.3227,-1.1564;-1.8189,-1.7975,.0554;-2.323,1.5419,-.2787;-.9718,-1.1588,1.1471;-1.5206,1.2434,.9882;.6072,.4775,.1696;3.1209,-.0798,-.8565;4.0322,.535,.1866;-3.6693,-.73,.4237;-3.5935,-1.5824,-1.0953;-1.7398,.1087,-1.7841;-3.4075,.5977,-1.8513;-1.1857,-2.0295,-.8064;-2.1766,-2.7565,.4402;-3.2636,2.0008,.0371;-1.8082,2.293,-.8812;-1.5461,-1.0939,2.0732;-.1135,-1.7908,1.3803;-1.0423,2.1507,1.3575;-2.1914,.91,1.7794;3.6428,-.8591,-1.4127;2.78,.6551,-1.5841;4.4111,-.2198,.8755;4.8897,1.0034,-.3;3.522,1.3013,.7685; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 170.1674 AuxInfo=1/0/N:12,11,4,5,6,7,8,9,10,3,2,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1/rA:29nSO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s3s7;s1s2s3;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:1.6777,-.9236,-.1537;.9133,1.6003,-.1906;-.5267,.1895,.8305;-3.0058,-.9595,-.417;-2.6107,.3227,-1.1564;-1.8189,-1.7975,.0554;-2.323,1.5419,-.2787;-.9718,-1.1588,1.1471;-1.5206,1.2434,.9882;.6072,.4775,.1696;3.1209,-.0798,-.8565;4.0322,.535,.1866;-3.6693,-.73,.4237;-3.5935,-1.5824,-1.0953;-1.7398,.1087,-1.7841;-3.4075,.5977,-1.8513;-1.1857,-2.0295,-.8064;-2.1766,-2.7565,.4402;-3.2636,2.0008,.0371;-1.8082,2.293,-.8812;-1.5461,-1.0939,2.0732;-.1135,-1.7908,1.3803;-1.0423,2.1507,1.3575;-2.1914,.91,1.7794;3.6428,-.8591,-1.4127;2.78,.6551,-1.5841;4.4111,-.2198,.8755;4.8897,1.0034,-.3;3.522,1.3013,.7685; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1650 GEPOL Volume 1451.8018 GEPOL Surface-area 813.2167 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -881.46851606 877.50373365 -1758.97224971 -2948.01134149 1189.03909179 -0.01528329 -1759.95788147 878.48936542 2.00339122 51.000130120079 51.000130120079 102.000260240157 -67.423904978901 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.4765 -522.6336 -393.2860 -283.0238 -280.4082 -280.2962 -280.2773 -279.3351 -279.2700 -279.2640 -279.2293 -279.2079 -219.0149 -163.3324 -163.2229 -163.1097 -31.8820 -28.9695 -25.1659 -24.8711 -24.2651 -22.9049 -21.9597 -21.1510 -20.1444 -19.2874 -18.0971 -17.1419 -16.3448 -16.0460 -15.6639 -15.1749 -14.9349 -14.5315 -14.3747 -13.9918 -13.7901 -13.6232 -13.0579 -12.9014 -12.7118 -12.2133 -11.9476 -11.7425 -11.4381 -11.2548 -11.0277 -10.8463 -9.7453 -9.4468 -8.8572 2.5863 2.9125 3.3642 3.8103 4.0215 4.1000 4.3219 4.5758 4.6893 4.8473 4.9464 5.1193 5.2791 5.3855 5.5062 5.7523 5.8069 5.9817 6.1240 6.3451 6.4452 6.9207 7.1554 7.5757 7.5990 7.8373 8.0583 8.3312 8.4095 8.5865 8.6543 8.7575 8.8393 9.0444 9.1107 9.4523 9.8723 9.9998 10.2886 10.4891 10.8931 11.0952 11.1804 11.5149 11.8330 12.0382 12.1680 12.3413 12.7660 12.9022 13.1918 13.2809 13.4982 13.7303 13.7461 13.8855 13.9642 14.0727 14.1602 14.2498 14.3371 14.3770 14.4442 14.5674 14.7677 14.8866 14.9726 15.0692 15.1661 15.2819 15.4778 15.5165 15.8224 16.1825 16.5011 16.5549 16.6521 16.9656 17.1722 17.4548 17.5398 17.8327 18.1340 18.4532 19.1287 19.3242 19.4270 19.7519 19.9462 20.2710 20.6565 21.1726 21.5495 21.7133 22.0009 22.3559 22.7455 22.8943 23.2411 23.5439 23.7995 24.1004 24.5006 24.8297 25.0911 25.4762 25.5659 26.0414 26.2800 26.4892 26.8841 27.0424 27.2015 27.3635 27.4978 27.7915 28.1328 28.4181 28.6398 28.7190 28.9562 29.2646 29.7670 30.0586 30.2768 30.4854 30.6887 30.9384 31.0964 31.3474 31.6474 31.9017 32.1208 32.2256 32.2315 32.5447 32.6348 32.7602 32.8529 33.1961 33.3250 33.6657 33.8939 34.0517 34.4254 34.7288 35.1530 35.1790 35.3514 35.7550 35.9923 36.4205 36.5045 36.5902 37.2925 37.3940 37.4856 38.0741 38.3715 38.6790 39.2079 39.3978 39.7593 40.1734 40.2870 40.5366 40.8819 40.9482 41.1273 41.3584 41.7671 41.8364 42.0786 42.3078 42.3964 42.6568 42.8024 42.8534 42.9987 43.4556 43.4713 43.5458 44.1583 44.2939 44.3839 44.4896 44.8635 45.1023 45.1604 45.5085 45.5866 45.7363 45.9075 46.3029 46.6127 46.8021 46.9152 47.3487 47.9326 48.0561 48.3205 48.5099 48.8431 49.3215 49.4859 49.9323 50.4141 50.5599 50.7362 51.6228 51.9344 52.1682 52.2738 52.7011 52.9726 53.1612 53.7264 54.0726 54.5176 54.8989 55.5171 55.6572 56.3857 56.9420 58.3755 58.7163 58.9963 59.2554 59.6162 60.0113 60.5371 60.9809 61.4750 61.7621 61.8094 62.0870 62.3985 63.0854 63.5804 64.5164 64.6888 65.2238 65.4025 66.7449 67.4128 67.7944 68.4797 68.6202 69.5670 69.7603 70.1939 70.5031 70.7999 71.3874 71.5001 71.8232 72.0482 72.5506 72.6670 72.8986 73.3059 73.5971 73.7986 74.0389 74.4709 74.7058 74.9558 75.3181 75.4850 75.9520 76.3342 76.7501 77.0871 77.3715 77.6523 78.6673 78.9883 79.2174 79.3066 79.5143 79.7563 80.4555 80.7477 81.1840 81.2063 81.3461 81.7844 82.1848 82.4963 82.6352 82.9391 83.2435 83.8878 84.0473 84.3626 84.7134 84.9396 85.2797 85.4145 86.0484 86.1154 86.3641 86.6567 86.7953 87.0139 87.1888 87.3317 87.5722 87.7708 88.1000 88.2662 88.3535 88.6322 88.8147 88.9702 89.2402 89.3908 89.5629 89.6632 90.0758 90.3033 90.5078 90.7705 90.9036 91.2700 91.3234 91.5452 91.7605 92.2520 92.5962 92.6824 92.8543 93.1558 93.3653 93.5421 94.2265 94.5392 94.9752 95.3349 95.5775 95.8735 96.1918 97.0124 97.2121 97.3676 97.6015 97.8660 98.3009 98.4114 98.8728 99.0816 99.2981 99.5332 99.9062 99.9688 100.2917 100.6672 100.8658 101.2245 101.5269 101.8225 102.0691 102.2034 102.3157 102.4924 102.6545 103.0443 103.5415 103.5948 103.6810 104.2744 104.3795 104.7466 105.0028 105.2541 105.7557 105.8827 106.0012 106.5651 106.7709 106.8275 107.0884 107.4518 107.7280 107.9014 108.2714 108.6198 109.0222 109.2494 109.4663 109.9228 110.1343 110.6081 110.6546 110.9297 111.1740 111.5113 111.5571 111.9503 112.1827 112.4119 112.8177 113.2566 113.3185 113.7399 113.9489 114.3106 114.4057 114.7151 114.9519 115.0690 115.3248 115.4360 115.6241 115.9775 116.3561 116.5019 116.7330 117.0455 117.4023 117.6401 117.9873 118.3076 118.4272 119.0523 119.3405 119.6472 119.7621 120.0224 120.2471 120.5171 121.0541 121.1114 121.5573 121.7518 122.1397 122.2122 122.5462 122.7924 123.5417 123.6106 124.0240 124.3119 124.7697 125.2447 125.3401 125.7617 126.2554 127.0273 127.0736 127.5038 128.1216 128.2291 128.3424 129.3619 129.3999 129.7519 129.9673 130.1245 131.3938 131.4210 131.9558 132.7406 133.3033 133.7742 134.3675 134.6993 134.8527 134.8975 135.0062 135.8097 135.8865 135.9829 136.4483 136.6289 137.4229 137.7141 137.7561 138.1887 138.4760 139.2441 139.4421 140.2881 140.9508 141.5051 141.8524 142.4723 142.8239 143.2658 143.6319 144.4688 144.7578 144.9113 145.3392 145.5016 146.3220 146.6378 146.9157 147.2816 147.9908 148.0907 148.1903 148.6009 149.2311 150.1509 150.2052 150.4314 150.6748 150.9173 151.3607 151.6448 152.0862 152.3679 152.5806 152.7089 153.0684 153.3244 153.5851 153.8976 154.0138 154.5176 154.9796 155.3623 155.8352 156.2959 156.3654 156.9334 157.1003 157.3148 157.8446 158.2121 158.5311 158.8471 159.0352 159.7032 160.4999 161.4835 161.9033 162.8071 164.7763 166.5471 169.7039 170.8448 176.7443 178.0658 180.2227 183.2296 187.8801 188.8890 189.5738 190.3583 192.7024 195.0344 197.7934 200.9496 246.9526 258.3264 262.8316 543.4292 633.4196 636.6809 638.6875 639.2134 641.5165 641.9301 642.3664 644.0075 646.0378 903.1223 1198.7673 -0.0000000 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 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.123917 -0.517231 -0.106207 -0.116944 -0.149726 -0.128297 -0.152335 -0.096509 -0.084327 0.295643 -0.065995 -0.262214 0.069747 0.083057 0.071488 0.086615 0.067412 0.075292 0.081916 0.083161 0.107018 0.102544 0.104406 0.105569 0.110368 0.093599 0.083547 0.093614 0.088705 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 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H 16.1239 8.5172 7.1062 6.1169 6.1497 6.1283 6.1523 6.0965 6.0843 5.7044 6.0660 6.2622 0.9303 0.9169 0.9285 0.9134 0.9326 0.9247 0.9181 0.9168 0.8930 0.8975 0.8956 0.8944 0.8896 0.9064 0.9165 0.9064 0.9113 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1239 -0.5172 -0.1062 -0.1169 -0.1497 -0.1283 -0.1523 -0.0965 -0.0843 0.2956 -0.0660 -0.2622 0.0697 0.0831 0.0715 0.0866 0.0674 0.0753 0.0819 0.0832 0.1070 0.1025 0.1044 0.1056 0.1104 0.0936 0.0835 0.0936 0.0887 2.3467 1.9851 3.1349 3.8329 3.8973 3.8909 3.8220 3.8995 3.8669 4.2992 3.8853 3.9297 1.0104 1.0050 1.0096 1.0045 1.0190 1.0198 1.0132 1.0183 0.9981 1.0165 1.0149 1.0011 1.0067 1.0312 1.0075 1.0044 1.0124 2.3467 1.9851 3.1349 3.8329 3.8973 3.8909 3.8220 3.8995 3.8669 4.2992 3.8853 3.9297 1.0104 1.0050 1.0096 1.0045 1.0190 1.0198 1.0132 1.0183 0.9981 1.0165 1.0149 1.0011 1.0067 1.0312 1.0075 1.0044 1.0124 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1686 0.9821 1.7731 0.9007 0.8799 1.3116 0.9206 0.9153 1.0048 1.0054 0.9216 1.0110 1.0057 0.9424 1.0111 1.0101 0.9070 1.0033 1.0092 0.9927 0.9902 0.9947 1.0065 0.9402 0.9779 0.9893 0.9903 0.9846 0.9901 0 9 0 10 1 9 2 7 2 8 2 9 3 4 3 5 3 12 3 13 4 6 4 14 4 15 5 7 5 16 5 17 6 8 6 18 6 19 7 20 7 21 8 22 8 23 10 11 10 24 10 25 11 26 11 27 11 28 -0.012402592 -881.480918650198 -6.17476 5.31390 -0.86086 0.00392 -0.97790 -0.97398 -0.63394 1.04419 0.41025 1.36309 3.46470