Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 30 31 S S P O O 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 H 1 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 5 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.5937,-.8303,.9573;-1.1169,.9198,.5878;-.0574,-.6268,-.2938;-.9436,-1.9161,.0486;.2682,-.4409,-1.7327;2.8134,.2256,.0867;-2.4576,1.1472,-.6498;2.5725,1.7164,.2322;-3.0383,2.546,-.5234;3.6751,2.5171,-.4456;-3.7041,2.8264,.8141;-.9008,-3.1015,-.7774;.3746,-3.8925,-.6191;2.8482,-.0815,-.9584;3.7667,-.0588,.5364;-3.2202,.3866,-.4829;-2.0352,1.0028,-1.6436;1.6076,1.9827,-.2046;2.5181,1.9744,1.2925;-2.2573,3.284,-.7223;-3.7741,2.652,-1.3253;4.6551,2.2949,-.0178;3.5019,3.5877,-.3302;3.7228,2.3055,-1.5159;-4.1647,3.8149,.8157;-2.9938,2.8037,1.6435;-4.4867,2.096,1.0284;-1.0642,-2.8258,-1.8205;-1.7588,-3.6888,-.4535;1.2434,-3.3628,-1.0106;.5637,-4.1517,.4229;.2773,-4.8228,-1.1808; 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 852 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 702 ENuc 1273.8101826233 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 1.727e-04 Time for diagonalization 0.184 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.101 sec Total time needed 0.290 sec 16 16 15 8 8 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 1 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.5937,-.8303,.9573;-1.1169,.9198,.5878;-.0574,-.6268,-.2938;-.9437,-1.9161,.0486;.2682,-.4409,-1.7327;2.8134,.2256,.0867;-2.4576,1.1472,-.6498;2.5725,1.7164,.2322;-3.0383,2.546,-.5234;3.6752,2.5171,-.4456;-3.7041,2.8264,.8141;-.9008,-3.1015,-.7774;.3746,-3.8925,-.6191;2.8482,-.0815,-.9584;3.7667,-.0588,.5364;-3.2202,.3866,-.4828;-2.0352,1.0028,-1.6436;1.6076,1.9827,-.2046;2.5181,1.9744,1.2925;-2.2573,3.284,-.7223;-3.7741,2.652,-1.3253;4.6551,2.2949,-.0178;3.5019,3.5877,-.3302;3.7228,2.3055,-1.5159;-4.1647,3.8149,.8157;-2.9938,2.8037,1.6435;-4.4867,2.096,1.0284;-1.0642,-2.8258,-1.8205;-1.7588,-3.6888,-.4535;1.2434,-3.3628,-1.0106;.5637,-4.1517,.4229;.2773,-4.8228,-1.1808; 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" 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.5937,-.8303,.9573;-1.1169,.9198,.5878;-.0574,-.6268,-.2938;-.9436,-1.9161,.0486;.2682,-.4409,-1.7327;2.8134,.2256,.0867;-2.4576,1.1472,-.6498;2.5725,1.7164,.2322;-3.0383,2.546,-.5234;3.6751,2.5171,-.4456;-3.7041,2.8264,.8141;-.9008,-3.1015,-.7774;.3746,-3.8925,-.6191;2.8482,-.0815,-.9584;3.7667,-.0588,.5364;-3.2202,.3866,-.4829;-2.0352,1.0028,-1.6436;1.6076,1.9827,-.2046;2.5181,1.9744,1.2925;-2.2573,3.284,-.7223;-3.7741,2.652,-1.3253;4.6551,2.2949,-.0178;3.5019,3.5877,-.3302;3.7228,2.3055,-1.5159;-4.1647,3.8149,.8157;-2.9938,2.8037,1.6435;-4.4867,2.096,1.0284;-1.0642,-2.8258,-1.8205;-1.7588,-3.6888,-.4535;1.2434,-3.3628,-1.0106;.5637,-4.1517,.4229;.2773,-4.8228,-1.1808; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.6280 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 1881 GEPOL Volume 1837.9510 GEPOL Surface-area 1012.9802 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1604.68997665 1273.81018262 -2878.50015928 -4741.97028595 1863.47012667 -0.01882533 -3204.99366973 1600.30369308 2.00274091 65.000028336420 65.000028336420 130.000056672839 -101.613470163559 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 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 -2420.6319 -2420.5931 -2102.6487 -524.3497 -522.6457 -281.1743 -280.4930 -280.4548 -279.5991 -279.4845 -279.2566 -279.1506 -279.1256 -219.1805 -219.1430 -183.9596 -163.4908 -163.4454 -163.3952 -163.3622 -163.2716 -163.2351 -133.6991 -133.6815 -133.6425 -32.1733 -29.8037 -25.4978 -25.2839 -24.1460 -23.5046 -23.1856 -21.5465 -20.7781 -20.2842 -19.0829 -18.6448 -17.7250 -16.3133 -16.0956 -15.5666 -15.3882 -15.2839 -14.7751 -14.3664 -13.9987 -13.9134 -13.7254 -13.5422 -13.2616 -12.9979 -12.8426 -12.5755 -12.0576 -11.9981 -11.8971 -11.7363 -11.6457 -11.5279 -11.4227 -11.0696 -10.8686 -10.3075 -9.4101 -9.3364 1.8976 2.3519 2.6047 3.4182 3.5879 3.6840 3.8616 4.0806 4.2837 4.3777 4.4690 4.6109 4.7262 4.8987 5.1813 5.3620 5.5303 5.6165 5.7082 5.7848 5.9623 6.0462 6.1130 6.2511 6.3044 6.5739 6.8324 6.9289 7.1318 7.5937 7.6438 7.8664 7.9487 8.0194 8.3768 8.4620 8.5625 8.6573 8.7880 8.9989 9.1205 9.1973 9.3149 9.4713 9.5942 9.8700 10.0681 10.2374 10.3655 10.7030 11.0797 11.2976 11.5460 11.9249 12.0595 12.3462 12.5938 12.8000 12.9779 13.1038 13.3072 13.3972 13.4560 13.5728 13.6171 13.8237 13.8702 13.9851 14.1200 14.2289 14.3111 14.5123 14.6028 14.8171 14.8526 14.9370 15.1033 15.1575 15.2948 15.3460 15.3648 15.4943 15.7270 15.9387 16.2303 16.2744 16.4642 16.5422 16.6121 16.8637 17.0650 17.2832 17.4446 17.5305 17.7848 18.1446 18.3066 18.4374 18.6597 18.9939 19.3633 19.4612 19.6629 20.1331 20.1636 20.7577 20.9672 21.2554 21.5084 21.6693 21.9300 22.3362 22.3747 22.9249 23.2069 23.3597 23.6675 24.0249 24.1948 24.2818 24.5621 24.8830 25.2329 25.2831 25.6764 25.8687 26.0549 26.5820 26.6937 26.7691 27.3028 27.4199 27.6128 27.7777 28.1317 28.2967 28.4510 28.5199 28.6337 28.9047 29.2268 29.4227 29.6510 29.8784 30.0398 30.2042 30.4270 30.6116 30.7619 31.1602 31.3187 31.4092 31.8012 31.9421 32.3020 32.4655 32.6344 32.8124 33.0101 33.1301 33.2876 33.6013 33.7798 33.8615 34.2130 34.4408 34.5924 34.6955 34.7867 34.8112 35.2277 35.3465 35.5982 35.9965 36.0506 36.0883 36.9058 37.1580 37.3226 37.3784 37.9739 38.3591 38.4376 38.5664 38.7238 38.9840 39.1948 39.4245 39.7101 40.0396 40.4649 40.6532 40.6881 40.9985 41.1638 41.1751 41.3622 41.4774 41.5820 41.7648 42.0146 42.1379 42.2509 42.4120 42.6183 42.6881 42.7675 42.9528 43.0585 43.1774 43.2142 43.3826 43.5444 43.8003 43.9804 44.3718 44.4409 44.7195 44.9220 45.1651 45.3228 45.4083 45.6561 45.7469 46.0040 46.2323 46.2962 46.5768 46.8075 47.0493 47.2490 47.3022 47.7263 47.7718 47.9315 48.1384 48.6918 48.8100 49.3890 49.4515 49.8474 50.0961 50.7956 51.1108 51.3278 51.4733 52.0347 53.1724 53.3809 53.6140 53.8135 54.1498 54.5072 54.6649 55.1952 55.2305 55.9620 56.1713 56.3068 56.4440 57.3860 57.6793 58.1400 58.2560 58.4134 58.6696 59.2107 59.4351 59.7435 59.9915 60.3166 60.4810 60.7371 61.4726 61.8651 62.3208 62.8084 62.8825 63.3898 63.9725 64.6415 65.0216 65.3904 65.6373 66.1335 66.6116 66.8160 67.4173 67.9102 68.5726 68.7551 69.0741 69.4119 69.5920 70.5527 70.9302 71.0265 71.1187 71.2816 71.6071 71.8566 71.9074 72.3386 72.6842 73.1440 73.2405 73.6218 73.9996 74.1335 74.2821 74.4584 74.6601 75.3929 75.4888 75.7936 76.0821 76.6319 76.8927 77.9804 78.3938 78.6539 79.0809 79.1591 79.5999 79.8305 80.5236 80.7121 80.7613 80.8798 81.1247 81.1728 81.2763 81.4553 81.6719 81.8589 82.5586 82.8810 83.0279 83.4462 83.5935 83.7675 84.2210 84.5665 84.9622 85.1250 85.3147 85.3870 85.5886 85.8999 85.9297 86.0549 86.1820 86.3879 86.6843 86.8330 87.0872 87.2508 87.4549 87.5851 87.9652 88.2067 88.3204 88.3877 88.5796 88.8944 89.1174 89.3152 89.6169 89.8836 90.0865 90.1418 90.2747 90.5645 90.7092 90.7661 91.0071 91.4114 91.6510 91.8572 92.6603 92.9995 93.2763 93.4755 94.1256 94.2371 94.4673 94.9182 95.4683 96.1197 96.7711 97.2956 97.3743 97.5513 97.7991 97.9853 98.2014 98.6617 98.9222 99.0605 99.8686 100.0575 100.2632 100.3783 100.5483 100.7671 100.8779 101.1376 101.6571 101.8773 102.0127 102.1911 102.2185 102.7112 102.7624 102.9685 103.4848 103.8065 104.2438 104.4932 105.0264 105.3645 105.6113 106.2712 106.3908 106.7857 107.2781 107.3219 107.3939 107.5805 107.6772 108.2062 108.3547 108.6329 108.8418 109.1599 109.2919 109.4705 109.6368 109.9129 110.1331 110.4256 110.6892 110.9287 111.2360 111.8000 111.9340 112.1303 112.3158 112.6676 112.7181 112.8723 113.1045 113.2656 113.3094 113.6075 113.9550 114.1050 114.2080 114.4970 114.6689 114.8158 115.0884 115.2023 115.3339 115.5607 115.7979 116.4167 116.5680 116.8645 117.1828 117.4244 118.2440 118.3273 118.5998 118.7169 119.3343 119.4808 119.6257 119.7803 119.9087 120.3755 120.9827 121.0817 121.2143 121.4983 121.7148 122.3604 122.6940 123.0101 123.4402 125.6859 125.9590 126.2434 126.3972 126.7273 126.8748 126.9908 127.1996 127.9392 128.2485 128.4280 129.0106 129.3312 129.9165 130.1718 130.8394 131.6550 132.0638 132.9007 133.1801 133.3542 133.5329 133.8805 134.1047 134.2651 134.6684 134.9844 135.1737 135.7955 135.8898 136.6272 137.1289 137.1799 137.6437 138.0853 138.1596 138.3865 138.4990 141.3896 141.7543 142.4039 142.4893 142.6106 143.1791 143.3185 143.5785 143.8742 144.0138 144.3491 144.6498 144.8258 144.9957 146.1255 146.3330 146.6758 146.7659 147.1608 147.6556 148.1578 148.2684 148.4152 148.5207 148.6051 148.6724 148.9043 149.0731 149.7555 150.0826 150.3483 150.7616 151.3498 151.7030 151.9417 152.0101 152.0650 152.4882 152.6885 152.8135 153.1641 153.4013 154.0333 154.1318 154.4025 154.9937 155.2171 155.3742 155.7714 156.4803 156.7719 156.9598 157.9446 158.1393 158.1910 158.2546 158.5231 158.9492 159.5750 162.3341 162.5810 164.4498 167.1195 168.9606 170.4665 175.0015 176.1161 176.7965 177.4174 182.9302 185.4089 185.7844 187.7120 187.9909 188.4753 188.8846 189.1028 189.3762 189.7208 190.2459 190.7880 191.5845 192.5374 195.2259 195.6539 197.9004 199.2663 212.5414 217.9116 235.0644 247.6658 248.1061 255.8027 256.6055 261.2104 261.9664 444.9318 528.6201 531.5542 633.6457 633.9958 635.7968 639.6664 639.7940 645.8301 646.0451 646.4410 1194.4751 1202.9487 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 30 31 S S P O O 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 H -0.185239 -0.173280 0.738616 -0.367466 -0.625186 -0.083588 -0.105537 -0.086655 -0.107417 -0.269320 -0.252375 0.038191 -0.256211 0.112883 0.125403 0.113471 0.119866 0.054950 0.065627 0.072523 0.076101 0.083805 0.092893 0.084933 0.092612 0.075809 0.084698 0.097417 0.106586 0.086169 0.089983 0.099741 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 S S P O O 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 H 16.1852 16.1733 14.2614 8.3675 8.6252 6.0836 6.1055 6.0867 6.1074 6.2693 6.2524 5.9618 6.2562 0.8871 0.8746 0.8865 0.8801 0.9451 0.9344 0.9275 0.9239 0.9162 0.9071 0.9151 0.9074 0.9242 0.9153 0.9026 0.8934 0.9138 0.9100 0.9003 16.0000 16.0000 15.0000 8.0000 8.0000 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 1.0000 -0.1852 -0.1733 0.7386 -0.3675 -0.6252 -0.0836 -0.1055 -0.0867 -0.1074 -0.2693 -0.2524 0.0382 -0.2562 0.1129 0.1254 0.1135 0.1199 0.0549 0.0656 0.0725 0.0761 0.0838 0.0929 0.0849 0.0926 0.0758 0.0847 0.0974 0.1066 0.0862 0.0900 0.0997 2.2868 2.3041 5.3672 2.0767 1.9589 3.8553 3.9055 3.8873 3.9238 3.9623 3.9266 3.8678 3.9093 1.0280 1.0028 1.0095 1.0234 1.0320 1.0141 1.0142 1.0066 1.0013 1.0033 1.0009 1.0045 1.0066 1.0007 1.0065 0.9899 1.0122 1.0040 1.0109 2.2868 2.3041 5.3672 2.0767 1.9589 3.8553 3.9055 3.8873 3.9238 3.9623 3.9266 3.8678 3.9093 1.0280 1.0028 1.0095 1.0234 1.0320 1.0141 1.0142 1.0066 1.0013 1.0033 1.0009 1.0045 1.0066 1.0007 1.0065 0.9899 1.0122 1.0040 1.0109 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.1329 0.9454 1.1639 0.9626 1.1490 1.8051 0.8697 0.9436 0.9931 0.9700 0.9607 0.9799 0.9766 0.9466 0.9937 0.9939 0.9453 1.0028 0.9910 0.9953 0.9939 0.9930 0.9939 0.9896 0.9904 0.9569 0.9990 0.9764 0.9837 0.9869 0.9821 0 2 0 5 1 2 1 6 2 3 2 4 3 11 5 7 5 13 5 14 6 8 6 15 6 16 7 9 7 17 7 18 8 10 8 19 8 20 9 21 9 22 9 23 10 24 10 25 10 26 11 12 11 27 11 28 12 29 12 30 12 31 -0.012803551 -1604.702780205183 -0.51531 0.16780 -0.34750 8.94708 -9.01909 -0.07201 -4.31500 4.30681 -0.00819 0.35498 0.90229