Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 1 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 267.18670959999986 AuxInfo=1/0/N:11,12,13,15,14,18,9,10,16,17,2,3,4,8,7,6,5,1/E:(11,12,13)/CRV:3.3,4.3,5.3,6.2,8.3,9.3,14.1,15.2,16.2,17.1/rA:28nSFFFO1N2N2N1CC3CCC3C3C3C3CC2HHHHHHHHHH/rB:;;;s1;s1;;;s1;s9;s9;s1;s10;s7s10;s13;s7s15;s2s3s4s16;s6s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:-2.4961,.0782,.5427;4.0043,-.8897,1.5044;4.5304,-1.3683,-.5249;4.6355,.668,.1672;-1.8385,.6586,1.7121;-4.0282,.3723,.3255;1.9515,.8732,.3074;-4.8882,2.6844,.469;-1.5597,.5936,-.9477;-.1153,.257,-.7226;-2.1938,.0427,-2.2101;-2.4622,-1.6847,.5993;.4731,-.8966,-1.2186;.6853,1.1167,.0314;1.8071,-1.1555,-.94;2.4928,-.2392,-.1657;3.9257,-.4573,.2402;-4.4389,1.6164,.4042;-1.6867,1.6822,-.9193;-3.2257,.3742,-2.3066;-1.6439,.4289,-3.0681;-2.177,-1.0446,-2.2649;-3.0486,-1.9788,1.4696;-2.899,-2.1082,-.3015;-1.4318,-2.0108,.7247;-.0867,-1.6012,-1.8193;.2785,2.0451,.416;2.2762,-2.0507,-1.3224; 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 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 142 Dim 709 ENuc 1502.5364449161 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 1.843e-05 Time for diagonalization 0.176 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.456 sec Total time needed 0.635 sec 16 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 267.18670959999986 AuxInfo=1/0/N:11,12,13,15,14,18,9,10,16,17,2,3,4,8,7,6,5,1/E:(11,12,13)/CRV:3.3,4.3,5.3,6.2,8.3,9.3,14.1,15.2,16.2,17.1/rA:28nSFFFO1N2N2N1CC3CCC3C3C3C3CC2HHHHHHHHHH/rB:;;;s1;s1;;;s1;s9;s9;s1;s10;s7s10;s13;s7s15;s2s3s4s16;s6s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:-2.4961,.0782,.5427;4.0043,-.8897,1.5044;4.5304,-1.3683,-.5249;4.6355,.668,.1672;-1.8385,.6586,1.7121;-4.0282,.3723,.3255;1.9515,.8732,.3074;-4.8882,2.6844,.469;-1.5597,.5936,-.9477;-.1153,.257,-.7226;-2.1938,.0427,-2.2101;-2.4622,-1.6847,.5993;.4731,-.8966,-1.2186;.6853,1.1167,.0314;1.8071,-1.1555,-.94;2.4928,-.2392,-.1657;3.9257,-.4573,.2402;-4.4389,1.6164,.4042;-1.6867,1.6822,-.9193;-3.2257,.3742,-2.3066;-1.6439,.4289,-3.0681;-2.177,-1.0446,-2.2649;-3.0486,-1.9788,1.4696;-2.899,-2.1082,-.3015;-1.4318,-2.0108,.7247;-.0867,-1.6012,-1.8193;.2785,2.0451,.416;2.2762,-2.0507,-1.3224; 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" 267.18670959999986 AuxInfo=1/0/N:11,12,13,15,14,18,9,10,16,17,2,3,4,8,7,6,5,1/E:(11,12,13)/CRV:3.3,4.3,5.3,6.2,8.3,9.3,14.1,15.2,16.2,17.1/rA:28nSFFFO1N2N2N1CC3CCC3C3C3C3CC2HHHHHHHHHH/rB:;;;s1;s1;;;s1;s9;s9;s1;s10;s7s10;s13;s7s15;s2s3s4s16;s6s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:-2.4961,.0782,.5427;4.0043,-.8897,1.5044;4.5304,-1.3683,-.5249;4.6355,.668,.1672;-1.8385,.6586,1.7121;-4.0282,.3723,.3255;1.9515,.8732,.3074;-4.8882,2.6844,.469;-1.5597,.5936,-.9477;-.1153,.257,-.7226;-2.1938,.0427,-2.2101;-2.4622,-1.6847,.5993;.4731,-.8966,-1.2186;.6853,1.1167,.0314;1.8071,-1.1555,-.94;2.4928,-.2392,-.1657;3.9257,-.4573,.2402;-4.4389,1.6164,.4042;-1.6867,1.6822,-.9193;-3.2257,.3742,-2.3066;-1.6439,.4289,-3.0681;-2.177,-1.0446,-2.2649;-3.0486,-1.9788,1.4696;-2.899,-2.1082,-.3015;-1.4318,-2.0108,.7247;-.0867,-1.6012,-1.8193;.2785,2.0451,.416;2.2762,-2.0507,-1.3224; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F O N C H 2.4900 1.7300 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 1629 GEPOL Volume 1765.4510 GEPOL Surface-area 986.2759 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 33.3s) Overall time for CPCM initialization 33.3s -1324.37508766 1502.53644492 -2826.91153257 -4802.38577225 1975.47423967 -0.04925347 -2644.34868973 1319.97360208 2.00333453 70.999971970598 70.999971970598 141.999943941196 -101.934037670783 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2426.1626 -675.5661 -675.4802 -675.4680 -523.8460 -393.2444 -393.0492 -391.9586 -286.6599 -281.5854 -281.5360 -281.5123 -281.1406 -280.8711 -280.8665 -280.6935 -280.4958 -279.8803 -224.0156 -168.3129 -168.2906 -168.2779 -39.3696 -36.8618 -36.7730 -33.1853 -29.8908 -29.5642 -27.4755 -26.6869 -25.4452 -25.1057 -24.3752 -22.7886 -21.9317 -21.1880 -20.9504 -20.0452 -19.3488 -19.2749 -18.9671 -18.0220 -17.2459 -16.9467 -16.6222 -16.2044 -15.9742 -15.8826 -15.5502 -15.0490 -14.9310 -14.8387 -14.5717 -14.4603 -14.3176 -14.2204 -14.1630 -14.0735 -13.8379 -13.6172 -13.3993 -13.0808 -12.8075 -12.7075 -12.3233 -11.6180 -10.9400 -10.4368 -10.3576 -10.2491 -9.5091 0.3324 0.8635 2.5491 2.9089 3.0668 3.2838 3.4625 3.7566 4.1334 4.2498 4.4469 4.7554 4.9202 5.1354 5.3206 5.4173 5.6604 5.7749 5.9528 6.0569 6.2619 6.4509 6.6179 7.0280 7.1234 7.2514 7.3984 7.6426 7.7202 7.9938 8.1337 8.3762 8.4288 8.5684 8.7098 8.8620 9.1695 9.2645 9.3103 9.4199 9.7339 9.7798 9.8510 10.1095 10.2691 10.4662 10.8399 10.8829 11.0699 11.2411 11.4970 11.5126 11.9924 12.2512 12.4719 12.6214 12.7012 12.7635 12.7888 13.2525 13.2955 13.5293 13.6174 13.7612 13.9411 14.0240 14.1343 14.2594 14.4706 14.8579 14.9304 15.0310 15.1132 15.3360 15.5208 15.6304 15.8502 15.9767 16.2001 16.4528 16.6874 16.7152 16.9887 17.1871 17.3274 17.6009 17.7625 17.9178 18.2410 18.3310 18.7158 18.8002 19.3743 19.4290 19.5788 20.0926 20.3328 20.3967 20.5767 20.9050 21.1033 21.2783 21.5879 21.7696 21.8208 21.9965 22.0464 22.3969 22.5648 22.9196 23.0293 23.0993 23.1719 23.4647 23.6234 23.7910 24.0005 24.1870 24.3232 24.6376 24.9459 25.0476 25.1613 25.5652 26.0085 26.1978 26.6167 26.8446 27.0643 27.1761 27.5416 27.6087 28.0179 28.2221 28.3314 28.4306 28.4663 28.8251 29.1228 29.1768 29.4040 29.6660 29.9893 30.1535 30.2986 30.8407 30.8966 31.0835 31.2065 31.5822 32.2242 32.3077 32.3671 32.5103 32.7002 33.0014 33.4580 33.6968 34.1016 34.1259 34.4718 34.6440 35.1439 35.2119 35.7219 35.8881 36.4130 36.4557 36.6483 36.9136 37.0595 37.2621 37.6650 37.9178 38.3615 38.4702 38.7269 39.1117 39.3773 39.6164 39.7154 40.1794 40.2545 40.3442 40.7158 40.8753 41.0806 41.3538 41.7273 41.8639 41.9803 42.3286 42.3753 42.6258 42.8986 42.9616 43.1760 43.5840 43.8347 43.9721 44.2282 44.4971 44.6358 45.0043 45.0496 45.4082 45.6259 45.9980 46.1170 46.2490 46.4465 46.4944 46.7725 47.0217 47.6007 47.9186 48.2183 48.2689 48.6429 48.7137 48.9369 49.0619 49.4476 49.5810 50.0273 50.4721 51.1822 51.4438 51.9932 52.1952 52.5581 52.7641 53.2673 53.5471 53.9049 54.1997 54.3861 55.0278 55.4112 55.5463 55.8738 56.1546 56.5780 57.1226 57.3590 57.6117 57.9753 58.3173 58.5672 58.8254 59.2693 59.5871 59.9104 60.1021 60.4995 60.7467 61.1414 62.0147 62.6959 62.8266 63.0020 63.0581 63.7365 64.1216 64.6207 65.0833 65.4645 65.7029 65.7708 66.0203 66.4610 66.7715 66.8667 67.1117 67.6767 67.9129 68.0198 68.3749 68.7915 68.9220 69.7293 69.7910 70.1771 70.7292 70.8729 71.3685 71.4880 71.8562 72.1720 72.4957 72.9674 73.1823 73.3533 73.8858 74.1609 74.4607 74.5751 74.9558 75.7016 75.8323 75.9907 76.4767 76.5750 76.9259 77.2165 77.8340 78.1715 78.5278 78.6504 78.7496 78.8831 79.2509 79.4206 79.8265 79.9446 80.3291 80.5416 80.6617 80.7716 81.2315 81.5095 81.6923 81.9832 82.0971 82.4221 82.5464 82.7588 83.1354 83.2675 83.5860 83.9009 84.1281 84.3982 84.5682 84.8078 84.8772 84.9873 85.2906 85.4474 85.7553 86.0156 86.3603 86.6126 86.7750 86.9931 87.0699 87.4324 87.9047 88.0802 88.2328 88.4387 88.6438 88.9143 89.0367 89.2474 89.3122 89.4340 89.5491 90.2554 90.3956 90.8281 90.8527 91.0842 91.2453 91.5109 92.1274 92.4745 92.6715 92.9477 93.1931 93.2629 93.6440 93.8592 93.9396 94.2442 94.5193 94.7099 94.9393 95.1044 95.4989 95.6968 95.7943 96.1930 96.5272 96.5287 96.7737 97.3125 97.5603 97.8704 98.2040 98.4151 98.5367 98.8379 98.9347 99.1651 99.6040 99.7998 100.1714 100.6627 101.0426 101.2299 101.6126 102.1028 102.4657 102.7962 103.1058 103.3951 103.5953 104.3718 104.6747 105.0113 105.3500 105.6822 105.7926 106.2061 106.7335 107.1060 107.4743 107.7751 107.9262 108.1499 108.3530 108.7680 109.0137 109.1084 109.3689 109.5443 109.6824 110.1159 110.2491 110.5000 110.5713 110.6674 110.8762 111.0334 111.2433 111.3625 111.4040 111.8423 112.2841 112.4416 112.5445 112.6935 112.8395 113.0940 113.5853 113.8010 114.0461 114.0698 114.5077 115.0851 115.3075 115.5069 115.9396 116.2463 116.4170 116.7544 117.3135 117.6976 118.3217 118.3666 118.6126 118.8363 119.2341 119.8475 119.9697 120.3470 120.4136 120.9324 121.4164 121.7247 122.1830 122.3716 122.9470 123.3040 123.5997 124.3158 124.5257 124.8332 125.3739 126.1503 126.5488 126.8237 127.0062 127.0842 127.4457 127.8668 128.4080 128.7225 129.1468 130.4874 130.8623 131.3185 131.6010 131.9264 132.1495 132.4060 132.8750 133.3230 133.8847 134.2284 134.5974 134.8344 135.8410 136.1509 136.2618 136.7352 137.0027 137.4920 137.9310 138.5776 139.2345 139.3792 139.9132 140.2948 140.5016 141.0601 141.3605 141.5371 141.9580 142.6226 142.8339 142.9442 143.1752 143.3403 143.6850 143.7595 144.2681 144.7930 145.2300 145.7936 146.2572 146.5039 146.7718 147.0842 147.3500 147.5780 148.0939 148.2343 148.8035 149.0854 149.8015 149.8985 150.2500 150.7555 151.3366 151.7970 152.2125 152.4089 152.6425 152.9526 153.9004 154.2004 154.7883 154.9995 155.2133 155.9618 156.2850 157.9837 158.7400 159.3819 159.9376 161.5759 163.2233 163.4985 164.2428 167.0556 167.2250 169.8743 176.5778 176.7621 180.8613 182.7749 185.0573 186.2919 187.3745 188.4882 188.6034 188.7495 188.9275 189.0355 189.0573 189.0945 189.3523 189.5812 191.0392 192.1642 192.5554 193.0568 193.1042 194.5792 195.1792 196.6936 198.7388 202.7964 203.1908 204.5948 206.9563 207.8135 209.5256 210.0426 210.9195 227.6966 228.5189 228.7733 232.7273 232.9637 235.4701 238.9184 240.9959 241.3747 244.1347 245.7026 246.9495 247.3113 250.0044 251.3726 260.5052 262.4947 268.7391 599.3151 624.7376 626.1204 630.7565 632.1695 635.7973 636.0324 640.4039 644.4198 647.6746 649.0605 877.2557 890.1061 891.3439 1197.8147 1557.9093 1558.8769 1560.4724 -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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 0.784956 -0.176137 -0.177265 -0.170683 -0.518813 -0.454830 -0.344666 -0.236885 0.058222 -0.044995 -0.297245 -0.233713 -0.121898 -0.002981 -0.105379 0.105672 0.502984 0.015258 0.153890 0.121383 0.129334 0.104488 0.158542 0.153486 0.152241 0.159806 0.134173 0.151056 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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 15.2150 9.1761 9.1773 9.1707 8.5188 7.4548 7.3447 7.2369 5.9418 6.0450 6.2972 6.2337 6.1219 6.0030 6.1054 5.8943 5.4970 5.9847 0.8461 0.8786 0.8707 0.8955 0.8415 0.8465 0.8478 0.8402 0.8658 0.8489 16.0000 9.0000 9.0000 9.0000 8.0000 7.0000 7.0000 7.0000 6.0000 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 0.7850 -0.1761 -0.1773 -0.1707 -0.5188 -0.4548 -0.3447 -0.2369 0.0582 -0.0450 -0.2972 -0.2337 -0.1219 -0.0030 -0.1054 0.1057 0.5030 0.0153 0.1539 0.1214 0.1293 0.1045 0.1585 0.1535 0.1522 0.1598 0.1342 0.1511 5.2103 1.1190 1.1252 1.1334 1.9541 2.7475 3.0801 3.0919 3.7754 3.6401 3.9618 3.8840 3.9710 4.1313 3.9924 3.8579 4.5143 4.3558 1.0042 1.0084 0.9949 0.9983 1.0114 1.0017 0.9986 0.9939 1.0160 1.0055 5.2103 1.1190 1.1252 1.1334 1.9541 2.7475 3.0801 3.0919 3.7754 3.6401 3.9618 3.8840 3.9710 4.1313 3.9924 3.8579 4.5143 4.3558 1.0042 1.0084 0.9949 0.9983 1.0114 1.0017 0.9986 0.9939 1.0160 1.0055 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.7770 1.3234 0.8307 0.9528 1.1335 1.1309 1.1512 1.2711 1.5597 1.3629 2.9562 0.9043 0.9507 0.9628 1.3524 1.3494 0.9839 0.9820 0.9745 0.9465 0.9524 0.9463 1.4534 0.9833 0.9948 1.4184 0.9707 1.0111 0 4 0 5 0 8 0 11 1 16 2 16 3 16 5 17 6 13 6 15 7 17 8 9 8 10 8 18 9 12 9 13 10 19 10 20 10 21 11 22 11 23 11 24 12 14 12 25 13 26 14 15 14 27 15 16 -0.014139979 -1324.389227634651 -25.30253 26.01496 0.71243 -4.89538 0.95363 -3.94175 -10.17537 7.40311 -2.77226 4.87138 12.38207