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 29 S O N N 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 H 1 2 3 3 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 5 172.16339999999997 AuxInfo=1/0/N:12,8,9,11,5,7,6,10,4,3,2,1/E:(2,3)/CRV:8.3,11.1/rA:30nSO1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s12;s12;s12;/rC:-1.8636,.8124,-.7023;-1.8367,-1.7753,-.0961;2.4866,.8255,-.0358;.1748,-.7713,-.4317;2.1623,-1.5153,.8046;3.1153,-.4607,.2519;1.0389,-1.9013,-.149;2.1319,1.5433,1.1734;3.3391,1.6418,-.8755;-1.1556,-.7987,-.35;-3.6145,.5195,-.3338;-3.9402,.5294,1.1458;2.7517,-2.4129,1.0073;1.7405,-1.208,1.7649;3.5361,-.8403,-.6836;3.9634,-.3383,.9451;.4449,-2.7058,.2822;1.4635,-2.2833,-1.083;1.45,.9604,1.7924;1.619,2.4714,.9171;3.0065,1.801,1.7894;2.8417,2.5849,-1.1075;3.5402,1.1328,-1.8194;4.3065,1.8802,-.4081;.6772,.1047,-.5723;-4.1395,1.3254,-.8492;-3.9204,-.4112,-.8104;-5.0119,.3788,1.2902;-3.4197,-.2646,1.6798;-3.6725,1.4808,1.605; 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 788 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 635 ENuc 860.0780187461 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 1.350e-04 Time for diagonalization 0.142 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.071 sec Total time needed 0.215 sec 16 8 7 7 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 1 172.16339999999997 AuxInfo=1/0/N:12,8,9,11,5,7,6,10,4,3,2,1/E:(2,3)/CRV:8.3,11.1/rA:30nSO1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s12;s12;s12;/rC:-1.8636,.8124,-.7023;-1.8367,-1.7753,-.0961;2.4866,.8255,-.0358;.1748,-.7713,-.4317;2.1623,-1.5153,.8046;3.1153,-.4607,.2519;1.0389,-1.9013,-.149;2.1319,1.5433,1.1734;3.3391,1.6418,-.8755;-1.1556,-.7987,-.35;-3.6145,.5195,-.3338;-3.9402,.5294,1.1458;2.7517,-2.4129,1.0073;1.7405,-1.208,1.7649;3.5361,-.8403,-.6836;3.9634,-.3383,.9451;.4449,-2.7058,.2822;1.4635,-2.2833,-1.083;1.45,.9604,1.7924;1.619,2.4714,.9171;3.0065,1.801,1.7894;2.8417,2.5849,-1.1075;3.5402,1.1328,-1.8194;4.3065,1.8802,-.4081;.6772,.1047,-.5723;-4.1395,1.3254,-.8492;-3.9204,-.4112,-.8104;-5.0119,.3788,1.2902;-3.4197,-.2646,1.6798;-3.6725,1.4808,1.605; 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" 172.16339999999997 AuxInfo=1/0/N:12,8,9,11,5,7,6,10,4,3,2,1/E:(2,3)/CRV:8.3,11.1/rA:30nSO1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s12;s12;s12;/rC:-1.8636,.8124,-.7023;-1.8367,-1.7753,-.0961;2.4866,.8255,-.0358;.1748,-.7713,-.4317;2.1623,-1.5153,.8046;3.1153,-.4607,.2519;1.0389,-1.9013,-.149;2.1319,1.5433,1.1734;3.3391,1.6418,-.8755;-1.1556,-.7987,-.35;-3.6145,.5195,-.3338;-3.9402,.5294,1.1458;2.7517,-2.4129,1.0073;1.7405,-1.208,1.7649;3.5361,-.8403,-.6836;3.9634,-.3383,.9451;.4449,-2.7058,.2822;1.4635,-2.2833,-1.083;1.45,.9604,1.7924;1.619,2.4714,.9171;3.0065,1.801,1.7894;2.8417,2.5849,-1.1075;3.5402,1.1328,-1.8194;4.3065,1.8802,-.4081;.6772,.1047,-.5723;-4.1395,1.3254,-.8492;-3.9204,-.4112,-.8104;-5.0119,.3788,1.2902;-3.4197,-.2646,1.6798;-3.6725,1.4808,1.605; 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 1765 GEPOL Volume 1511.6906 GEPOL Surface-area 883.3880 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -898.71010904 860.07801875 -1758.78812779 -2936.85186284 1178.06373505 -0.01773442 -1794.37319412 895.66308508 2.00340198 52.000133839508 52.000133839508 104.000267679016 -68.688451100182 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.4078 -522.6457 -392.8756 -392.3503 -283.0268 -280.3511 -280.3070 -280.0754 -279.8240 -279.8106 -279.4367 -279.2014 -218.9492 -163.2663 -163.1612 -163.0408 -31.7966 -28.6565 -28.2216 -25.0948 -24.3394 -22.7181 -22.2095 -21.7453 -20.2540 -19.3206 -18.7928 -18.4021 -16.4944 -15.9642 -15.6212 -15.5401 -15.1964 -14.9349 -14.7127 -14.3114 -14.1361 -13.5726 -13.3766 -13.1281 -12.9329 -12.7527 -12.3788 -12.2480 -11.9462 -11.7339 -11.5502 -11.3926 -9.7958 -9.7731 -8.8946 -8.5481 2.7203 2.8167 3.1923 3.8534 3.9830 4.1792 4.3275 4.5938 4.7722 4.8608 5.0455 5.1342 5.1953 5.3395 5.5106 5.7625 5.8436 5.9667 6.1484 6.3635 6.4136 6.7431 6.8607 6.9783 7.2696 7.4268 7.6353 7.7128 7.8795 8.1788 8.3825 8.6870 8.8404 8.8551 9.0342 9.1543 9.4726 9.8193 10.1251 10.5351 10.6395 10.8469 11.1254 11.2649 11.5708 11.7952 11.9803 11.9958 12.2458 12.4101 12.8544 13.0341 13.2254 13.2950 13.5371 13.6102 13.7470 13.8411 13.9286 14.0109 14.1353 14.3380 14.4204 14.5369 14.6618 14.8375 14.9158 15.0360 15.0951 15.1984 15.3706 15.5859 15.6445 15.7797 16.0404 16.2787 16.3797 16.4455 16.5994 16.9948 17.1715 17.2811 17.7508 17.9930 18.3098 18.4965 18.6472 19.1299 19.7852 19.9909 20.1813 20.3877 20.7028 21.0522 21.1767 21.3244 21.4758 21.8605 22.3740 22.6112 22.9450 23.3789 23.8192 24.0927 24.2994 24.4818 24.5410 24.6085 25.1190 25.5411 26.0564 26.3671 26.6115 26.6397 26.6569 27.0078 27.4071 27.5640 28.0671 28.1901 28.3589 28.8470 28.9394 29.1253 29.3806 29.5524 29.9814 30.0914 30.2338 30.3434 30.7484 30.9645 31.2015 31.4659 31.7405 31.9848 32.2591 32.4411 32.6358 32.7869 32.8867 33.0217 33.2805 33.3384 33.7465 33.8315 34.1844 34.4266 34.5703 34.7788 35.0696 35.3996 35.7703 35.9781 36.1519 36.4132 36.7687 36.8372 37.1748 37.6526 38.1711 38.2557 38.7286 39.1214 39.4418 39.8611 39.9944 40.1093 40.4271 40.4794 40.6320 41.0014 41.1030 41.2514 41.6602 41.8498 41.8755 42.1014 42.2987 42.4183 42.6236 42.8139 43.1483 43.2121 43.3203 43.3711 43.6713 44.0206 44.3581 44.4141 44.5975 44.9166 45.0206 45.1907 45.4194 45.8559 45.8859 46.3317 46.4382 46.5251 46.8222 47.3345 47.4465 47.8066 48.1742 48.3455 48.5280 49.1515 49.2398 49.7982 50.2416 50.6956 50.8103 50.9123 51.4498 52.1134 52.4803 52.6847 53.3265 53.4396 53.5979 54.1500 54.4122 54.7263 55.3517 55.6780 56.0800 57.0591 58.1060 58.3798 58.7355 58.9243 59.2948 59.4739 60.4077 60.5934 60.6946 60.8684 61.4002 62.0327 62.7359 62.7773 63.7283 64.1114 64.7760 65.0288 65.2781 66.0633 66.2492 66.7307 67.3814 68.1740 68.8750 69.7301 69.9938 70.6025 71.0608 71.1614 71.3941 72.2648 72.4240 72.5606 72.9794 73.5190 73.7237 74.0248 74.0632 74.2440 74.6559 74.7138 75.1776 75.6451 76.1121 76.5446 76.7429 77.5001 78.0603 78.3426 78.4991 79.0409 79.1874 79.3847 79.4478 79.9405 80.0827 80.4566 80.7009 80.8683 81.0478 81.1890 81.8861 82.1467 82.2744 82.4444 82.6259 82.8920 83.1052 83.4241 83.6158 84.3215 84.4536 84.8222 84.8318 85.0927 85.3191 85.5392 85.5607 86.0162 86.3889 86.6191 86.6934 86.7903 87.0500 87.4552 87.5789 87.7393 87.9297 88.0642 88.2162 88.4774 88.5704 88.7975 89.2387 89.3995 89.5066 90.0318 90.2078 90.5492 90.8634 90.9154 91.4148 91.7877 92.0962 92.3888 92.6648 92.9281 92.9989 93.1671 93.6259 93.6880 94.2571 94.6518 94.9723 95.1449 95.3186 95.7271 96.0894 96.4885 96.6173 96.9000 97.0945 97.2902 97.5092 97.9146 98.1195 98.3035 98.5333 98.7746 99.2034 99.4885 99.8289 100.3168 100.3880 100.7401 100.8752 101.1145 101.5203 101.6590 101.8270 102.1806 102.3390 102.5085 102.7318 103.0571 103.3197 103.8442 104.0529 104.1869 104.2146 104.6080 105.1767 105.2253 105.6944 105.7868 106.2499 106.5201 106.7980 107.0954 107.7036 107.8475 108.1692 108.4033 108.7267 108.7559 108.9546 109.3188 109.7703 110.0197 110.3107 110.6257 110.9421 111.4933 111.5997 111.7605 111.9540 112.2337 112.5412 113.0315 113.1334 113.5456 113.6949 113.8669 114.0688 114.3131 114.4293 114.8138 114.9305 115.1627 115.2029 115.3928 115.7265 116.3683 116.6453 116.8751 116.9696 117.4519 117.5408 117.6824 117.7910 118.4727 118.6893 118.8519 119.0995 119.3673 119.4387 119.5899 119.7429 119.9623 120.5486 120.6365 121.0752 121.4601 121.8316 122.4663 122.5777 122.6479 122.9810 123.3969 123.6093 124.3833 124.5886 124.9371 125.3980 126.7231 126.9518 127.1616 128.0493 128.3048 128.6417 129.4211 129.5575 129.7511 129.9147 130.3346 130.8132 131.6651 132.2500 132.7960 133.2070 133.6242 134.2324 134.5893 134.7736 134.8624 135.2699 135.8420 136.0242 136.3636 136.5557 137.1916 137.3789 137.6393 138.2520 138.8024 139.1227 139.8203 139.9924 140.5773 141.2744 141.4047 141.7094 142.0170 142.7788 142.8941 143.8729 143.9051 144.4935 144.6924 145.0660 145.2432 145.3643 145.8109 146.2199 146.7795 146.9067 147.4140 147.7611 147.9134 148.0508 148.3607 148.5400 149.1514 149.4591 149.4925 149.9867 150.2648 150.6396 150.7303 150.9416 151.8247 152.0804 152.5042 152.6491 152.8716 152.9187 153.3795 154.0731 154.5696 154.8388 155.2331 155.9216 156.0054 156.3791 156.5820 156.9231 157.0061 157.2476 157.5725 157.9619 158.2363 158.4005 159.1535 159.3744 159.9922 160.4082 160.5940 161.2497 162.4745 162.7108 166.0362 166.6004 168.1960 169.7057 169.8880 172.4092 176.7611 176.7973 180.2209 183.1094 185.2942 187.4310 187.8791 189.1313 189.5022 192.1427 194.7347 197.9054 200.8184 246.5163 257.5691 262.0649 540.6576 633.2006 636.8603 639.8439 640.3962 642.6033 645.9910 647.0425 648.5860 897.2551 900.9777 1197.3260 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 29 S O N N 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 H -0.137908 -0.520842 -0.241202 -0.204526 -0.144535 -0.070793 -0.019652 -0.206271 -0.189267 0.311491 -0.069809 -0.258674 0.083009 0.080284 0.091176 0.080676 0.093921 0.095084 0.101041 0.105994 0.090094 0.100888 0.099989 0.085130 0.175928 0.111078 0.093209 0.093711 0.087010 0.083768 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 S O N N 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 H 16.1379 8.5208 7.2412 7.2045 6.1445 6.0708 6.0197 6.2063 6.1893 5.6885 6.0698 6.2587 0.9170 0.9197 0.9088 0.9193 0.9061 0.9049 0.8990 0.8940 0.9099 0.8991 0.9000 0.9149 0.8241 0.8889 0.9068 0.9063 0.9130 0.9162 16.0000 8.0000 7.0000 7.0000 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 1.0000 -0.1379 -0.5208 -0.2412 -0.2045 -0.1445 -0.0708 -0.0197 -0.2063 -0.1893 0.3115 -0.0698 -0.2587 0.0830 0.0803 0.0912 0.0807 0.0939 0.0951 0.1010 0.1060 0.0901 0.1009 0.1000 0.0851 0.1759 0.1111 0.0932 0.0937 0.0870 0.0838 2.3053 1.9897 2.9271 3.1371 3.9271 3.8767 3.8510 3.9142 3.9080 4.3171 3.8976 3.9278 1.0176 1.0100 1.0000 1.0138 1.0286 1.0005 0.9979 0.9971 1.0084 0.9961 0.9977 1.0018 1.0685 1.0062 1.0295 1.0046 1.0134 1.0074 2.3053 1.9897 2.9271 3.1371 3.9271 3.8767 3.8510 3.9142 3.9080 4.3171 3.8976 3.9278 1.0176 1.0100 1.0000 1.0138 1.0286 1.0005 0.9979 0.9971 1.0084 0.9961 0.9977 1.0018 1.0685 1.0062 1.0295 1.0046 1.0134 1.0074 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.1654 0.9874 1.7940 0.9405 0.9316 0.9515 0.1237 0.8607 1.3312 0.9103 0.9467 0.9429 1.0043 1.0108 0.9938 0.9943 1.0028 0.9883 0.9870 0.9903 0.9801 0.9871 0.9898 0.9791 0.9450 0.9759 0.9906 0.9842 0.9892 0.9895 0 9 0 10 1 9 2 5 2 7 2 8 2 24 3 6 3 9 3 24 4 5 4 6 4 12 4 13 5 14 5 15 6 16 6 17 7 18 7 19 7 20 8 21 8 22 8 23 10 11 10 25 10 26 11 27 11 28 11 29 -0.011709699 -898.721818741143 10.84951 -9.18364 1.66587 3.66622 -2.78888 0.87734 5.82639 -5.53251 0.29387 1.90557 4.84358