Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H 1 1 1 1 2 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-.5124,.7491,-1.3691;-1.5734,-1.8451,-.7204;-3.7316,.3662,-1.5773;-3.7233,-.3237,1.2421;-.6935,-.0578,1.4951;1.3634,-2.1887,.9071;1.1247,2.339,1.257;.9407,.0551,1.1153;3.1398,-.5567,.5682;3.0695,.968,.7313;3.5858,-1.0182,-.8299;3.5344,1.7672,-.5002;1.7556,-1.0567,.8787;1.6325,1.2704,1.0638;4.7575,-.2004,-1.2818;4.7355,1.1188,-1.1188;-1.4446,-.1652,-.1852;-2.8334,.4742,-.0676;3.8223,-.9863,1.3046;3.6726,1.2772,1.5885;2.7586,-.8988,-1.5392;3.8224,-2.0808,-.8061;3.7378,2.7971,-.212;2.7281,1.8065,-1.241;5.6019,-.698,-1.7434;5.5611,1.7408,-1.4435;-2.726,1.5261,.1947; 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 991 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 739 ENuc 2178.1052987853 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 1.620e-05 Time for diagonalization 0.206 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.105 sec Total time needed 0.314 sec 17 17 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-.5124,.7491,-1.3691;-1.5734,-1.8451,-.7204;-3.7316,.3662,-1.5773;-3.7233,-.3237,1.2421;-.6935,-.0578,1.4951;1.3634,-2.1887,.9071;1.1247,2.339,1.257;.9407,.0551,1.1153;3.1398,-.5567,.5682;3.0695,.968,.7313;3.5858,-1.0182,-.8299;3.5344,1.7672,-.5002;1.7556,-1.0567,.8787;1.6325,1.2704,1.0638;4.7575,-.2004,-1.2818;4.7355,1.1188,-1.1188;-1.4446,-.1652,-.1852;-2.8334,.4742,-.0676;3.8223,-.9863,1.3046;3.6726,1.2772,1.5885;2.7586,-.8988,-1.5392;3.8224,-2.0809,-.8061;3.7378,2.7971,-.212;2.7281,1.8065,-1.241;5.6019,-.698,-1.7434;5.5611,1.7408,-1.4435;-2.726,1.5261,.1947; 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" 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-.5124,.7491,-1.3691;-1.5734,-1.8451,-.7204;-3.7316,.3662,-1.5773;-3.7233,-.3237,1.2421;-.6935,-.0578,1.4951;1.3634,-2.1887,.9071;1.1247,2.339,1.257;.9407,.0551,1.1153;3.1398,-.5567,.5682;3.0695,.968,.7313;3.5858,-1.0182,-.8299;3.5344,1.7672,-.5002;1.7556,-1.0567,.8787;1.6325,1.2704,1.0638;4.7575,-.2004,-1.2818;4.7355,1.1188,-1.1188;-1.4446,-.1652,-.1852;-2.8334,.4742,-.0676;3.8223,-.9863,1.3046;3.6726,1.2772,1.5885;2.7586,-.8988,-1.5392;3.8224,-2.0808,-.8061;3.7378,2.7971,-.212;2.7281,1.8065,-1.241;5.6019,-.698,-1.7434;5.5611,1.7408,-1.4435;-2.726,1.5261,.1947; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 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 1456 GEPOL Volume 2351.0653 GEPOL Surface-area 1129.4213 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -2830.80166295 2178.10529879 -5008.90696173 -8235.18210137 3226.27513964 -0.02537962 -5655.87434962 2825.07268668 2.00202790 87.999984774482 87.999984774482 175.999969548964 -159.719138213456 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2766.0094 -2765.8608 -2765.7263 -2765.6915 -2422.2836 -523.5709 -523.5551 -394.8047 -284.6970 -283.8737 -283.4007 -283.3777 -280.4284 -280.4142 -279.8759 -279.8736 -279.6068 -279.5816 -261.2843 -261.1358 -261.0027 -260.9720 -220.7131 -200.1377 -199.9817 -199.8689 -199.8681 -199.8521 -199.8247 -199.7298 -199.7187 -199.5919 -199.5860 -199.5589 -199.5528 -165.0894 -164.9487 -164.7293 -33.0574 -32.4846 -30.1088 -29.4828 -27.7796 -26.7956 -26.3080 -26.0632 -25.0424 -23.9860 -23.7003 -22.4157 -21.5247 -20.5606 -19.8919 -19.5442 -18.2586 -17.2772 -16.9845 -16.9714 -16.7051 -16.3718 -16.0542 -15.9801 -15.8488 -14.9837 -14.9170 -14.9020 -14.3620 -14.2587 -14.1494 -13.7051 -13.4552 -13.4229 -12.5384 -12.3801 -12.1173 -12.0132 -11.8924 -11.8478 -11.6830 -11.5926 -11.4557 -11.2888 -11.1582 -11.0008 -10.5889 -10.2643 -9.9023 -9.3547 0.8693 1.3153 1.4517 1.5893 2.1916 2.2990 2.7233 3.0983 3.3807 3.6297 3.8961 4.1968 4.4400 4.5139 4.8232 5.0733 5.3315 5.3895 5.5339 5.9734 6.2342 6.4079 6.5421 7.0282 7.1539 7.2777 7.3231 7.4956 7.6988 7.8860 8.0949 8.2712 8.3545 8.5400 8.6649 8.7071 8.8252 8.9284 9.1657 9.2826 9.4432 9.6320 9.7574 9.8343 9.9790 10.1680 10.2941 10.3557 10.5028 10.6032 10.6805 10.7612 10.9157 11.1200 11.2205 11.5277 11.6420 11.7542 11.8112 11.9425 12.0687 12.2062 12.5073 12.5634 12.6402 12.6575 12.8122 13.0019 13.1850 13.2182 13.3805 13.5048 13.6742 13.7622 13.9196 14.0270 14.0611 14.2456 14.3098 14.3547 14.5393 14.6094 14.7262 14.7869 14.8285 15.3365 15.4539 15.6456 15.9829 16.0707 16.3793 16.5090 16.5420 16.9761 17.1881 17.3416 17.5872 17.8489 17.9719 18.1699 18.3523 18.5128 18.8451 19.0392 19.1739 19.3080 19.4145 19.4483 19.6829 19.8624 20.0257 20.2343 20.4020 20.6832 20.9243 21.1449 21.2431 21.4646 21.8508 22.1085 22.3433 22.6967 23.0406 23.1806 23.5595 23.7691 24.1074 24.1392 24.3998 24.5390 24.8311 25.0095 25.4648 25.7040 25.9326 25.9991 26.2390 26.2935 27.1230 27.2728 27.3559 27.7972 27.8841 28.0224 28.3077 28.4600 28.8428 28.9832 29.1282 29.3011 29.6512 29.8147 30.1082 30.2190 30.3496 30.6184 30.6814 31.0100 31.4408 31.5980 31.8399 31.9123 32.0893 32.2715 32.5118 32.6156 32.8513 33.1251 33.3895 33.4952 33.6907 33.8756 34.1231 34.4507 34.5262 35.1605 35.1989 35.3025 36.0166 36.3472 36.4732 36.9239 37.0543 37.3159 37.5644 38.1851 38.3364 38.5272 38.7759 38.8526 39.3697 39.4699 39.8191 40.1409 40.3207 40.5888 40.7098 40.7433 41.3801 41.4609 41.6340 41.9346 42.1065 42.2855 42.3925 42.7817 43.1122 43.1984 43.3343 43.8128 43.9748 44.2912 44.7875 44.8986 44.9479 45.5216 45.9630 46.2303 46.4156 46.6919 47.0242 47.3204 47.6607 47.7819 48.0059 48.1826 48.2626 48.6030 49.0068 49.3137 49.4919 49.5412 49.6773 49.8192 50.1070 50.2236 50.3879 50.5316 50.7513 50.7999 50.8236 51.0261 51.3731 51.5999 51.7881 51.9323 52.0609 52.3084 52.5665 52.9534 53.0429 53.1360 53.4769 53.6963 53.7733 53.9145 54.2148 54.4142 54.5435 54.7057 54.9234 55.1583 55.4377 55.7366 55.9368 56.1638 56.4010 56.7208 56.8952 56.9777 57.0769 57.4384 57.5189 57.5564 58.2636 58.4593 58.6165 58.8018 58.9145 58.9900 59.0682 59.3171 59.3736 59.5502 59.8254 60.0590 60.1777 60.4069 60.5350 60.7314 60.8253 61.1032 61.3768 61.7501 61.8332 62.3278 62.4419 62.6855 62.9779 63.2008 63.6124 63.7885 63.8683 64.0895 64.1647 64.4139 64.6041 64.7276 64.8954 65.2733 65.3127 65.6459 65.8778 66.2046 66.4241 66.5685 66.8828 67.3748 67.5151 67.7246 68.1736 68.5715 68.8879 69.2642 69.6942 70.1884 70.3839 70.6076 71.0150 71.3795 71.5801 72.1721 72.6442 72.9829 73.4042 73.8782 74.3477 74.7033 74.9618 75.1609 75.2967 75.5849 75.9154 76.3541 77.1728 77.4160 77.5996 78.2039 78.2201 78.4379 78.8646 79.0908 79.1925 79.3603 79.6557 79.9131 80.1333 80.5402 80.8062 80.9305 81.4058 81.8167 82.1860 82.2555 82.7055 82.8121 83.2313 83.6286 83.9165 83.9233 84.5732 84.7197 85.2100 85.6169 86.0170 86.2258 86.5181 86.6145 87.0746 87.3359 87.4556 87.6440 87.8399 88.2453 88.3777 89.0326 89.2274 89.2674 89.4044 89.5777 89.7754 90.4451 90.5560 90.9099 91.0817 91.2237 91.3568 92.3129 92.4668 92.5856 92.8089 93.0017 93.1050 93.2268 93.2644 93.4376 93.6334 93.8022 94.0338 94.2238 94.5078 95.1576 95.3758 95.5415 96.0313 96.2130 96.5184 96.6713 97.0071 97.2072 97.6974 97.8715 98.2257 98.6010 98.7486 98.9268 99.0647 99.5400 100.0609 100.3660 100.4642 100.7480 101.3021 101.3774 101.9382 102.0374 102.1256 102.5845 102.9944 103.2216 103.6870 104.0551 104.2551 104.5900 104.8458 105.4037 106.0304 106.2764 106.4824 106.6822 107.0766 107.4027 107.5261 108.4185 108.6848 108.8115 109.2202 109.4365 109.6745 109.9855 110.1452 110.5248 110.6802 110.9854 111.1250 111.3475 111.6996 112.4352 112.6151 112.7378 113.1751 113.4604 113.9825 114.2059 114.4356 114.6295 114.8622 115.2695 115.9042 116.0606 116.1670 116.3961 116.5910 116.7959 117.6658 118.0763 118.6893 118.7321 118.8917 119.1884 119.3581 120.2698 120.8203 121.1619 121.3861 121.6018 122.1473 122.5518 123.1377 123.5893 123.9061 124.8183 125.1804 125.3285 125.6636 125.9001 126.6300 127.1854 127.4594 128.4683 128.9897 129.0498 130.2718 130.6097 131.4339 131.8251 132.3356 132.5407 132.8415 133.4855 133.6007 133.8846 134.4217 134.7213 135.0787 135.4917 136.3488 136.5336 137.1137 137.2597 137.4327 138.0869 138.1272 138.6487 139.5823 139.9110 140.2113 140.4956 140.9826 141.2077 141.3411 142.2835 143.2604 143.7964 144.5014 144.8453 145.4687 145.7269 146.0872 146.5215 147.0023 147.9901 148.3659 148.8568 149.4908 149.8218 151.0648 151.4098 151.4610 152.5392 152.7116 152.9392 153.9629 154.2924 155.8612 156.1175 156.5559 157.1245 157.9951 158.7207 158.8935 159.6679 160.8864 162.1073 163.6114 165.8194 170.9200 172.0526 172.1659 176.0478 176.2685 177.5263 179.1705 180.9200 180.9465 185.7153 187.0629 187.5907 188.4982 188.8557 189.0624 190.5499 190.9025 194.4966 195.4329 196.0615 196.6639 202.6372 220.8751 221.3945 221.5713 221.7137 222.2071 222.8302 223.1658 223.9105 224.1959 224.6756 224.7896 225.1959 225.3023 225.7168 226.3453 227.0420 227.5647 228.0927 228.5477 229.3071 248.1529 255.7758 261.2254 294.7413 295.0076 295.5131 295.9097 296.3372 296.8867 298.0386 298.9421 309.4264 310.0467 310.4478 313.7764 543.1016 600.4026 614.2502 619.2686 627.5107 635.6873 635.8286 638.3736 641.6172 645.1777 646.7024 690.8197 694.1669 704.5119 706.3121 893.1156 1199.4546 1199.7400 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H -0.046038 -0.045359 -0.061751 -0.067025 0.053632 -0.383707 -0.384574 -0.080425 0.086134 0.072689 -0.115992 -0.090546 0.193128 0.157084 -0.204616 -0.222249 0.083630 -0.022317 0.108378 0.109361 0.097972 0.098254 0.098856 0.098181 0.141616 0.142638 0.183047 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H 17.0460 17.0454 17.0618 17.0670 15.9464 8.3837 8.3846 7.0804 5.9139 5.9273 6.1160 6.0905 5.8069 5.8429 6.2046 6.2222 5.9164 6.0223 0.8916 0.8906 0.9020 0.9017 0.9011 0.9018 0.8584 0.8574 0.8170 17.0000 17.0000 17.0000 17.0000 16.0000 8.0000 8.0000 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 -0.0460 -0.0454 -0.0618 -0.0670 0.0536 -0.3837 -0.3846 -0.0804 0.0861 0.0727 -0.1160 -0.0905 0.1931 0.1571 -0.2046 -0.2222 0.0836 -0.0223 0.1084 0.1094 0.0980 0.0983 0.0989 0.0982 0.1416 0.1426 0.1830 1.2716 1.2646 1.2287 1.2310 2.3078 2.1270 2.1211 3.0924 3.7901 3.7958 3.9519 3.9355 4.2517 4.2708 3.8452 3.8752 4.3097 4.2500 1.0184 1.0190 1.0090 1.0229 1.0203 1.0059 0.9985 0.9981 1.0037 1.2716 1.2646 1.2287 1.2310 2.3078 2.1270 2.1211 3.0924 3.7901 3.7958 3.9519 3.9355 4.2517 4.2708 3.8452 3.8752 4.3097 4.2500 1.0184 1.0190 1.0090 1.0229 1.0203 1.0059 0.9985 0.9981 1.0037 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0966 1.1447 1.1250 1.0841 1.0096 1.0087 2.0712 2.0718 1.0574 1.0556 0.9794 0.8980 0.9305 0.9655 0.8916 0.9306 0.9635 0.9567 0.9833 0.9963 0.9640 0.9962 0.9858 1.8812 0.9862 0.9857 0.9563 0.9723 0 16 1 16 2 17 3 17 4 7 4 16 5 12 6 13 7 12 7 13 8 9 8 10 8 12 8 18 9 11 9 13 9 19 10 14 10 20 10 21 11 15 11 22 11 23 14 15 14 24 15 25 16 17 17 26 -0.015744430 -2830.817407376354 40.18588 -38.33698 1.84890 5.62709 -4.89444 0.73265 -0.40152 0.15529 -0.24623 2.00396 5.09365