Orca 5.0.3 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 Cl Cl Cl Cl Cl Cl S O O O C C C C C C C C C H H H H H H 1 1 1 1 1 1 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 400.8774999999998 AuxInfo=1/0/N:18,19,11,12,16,17,13,14,15,5,6,1,2,3,4,10,8,9,7/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/CRV:5.3,6.3,16.1,19.3/rA:25nClClClClClClS3OOO1CCCCCC3C3CCHHHHHH/rB:;;;;;;s7;s7;s7;;s11;s1s11;s2s12;s3s4s13s14;s5s13;s6s14s16;s8s11;s9s12;s11;s12;s18;s18;s19;s19;/rC:1.3109,2.745,.4678;1.31,-2.7456,.4669;3.2589,-.0006,.0394;1.8513,-.0008,2.5147;.4407,1.7148,-2.5164;.4401,-1.7143,-2.5169;-3.9522,.0004,.6996;-2.9747,1.2504,1.0671;-2.9751,-1.25,1.0667;-4.1399,.0007,-.7553;-.6079,.7812,.9399;-.6082,-.7814,.9397;.7325,1.1139,.2346;.7322,-1.1143,.2343;1.6563,-.0004,.7679;.6188,.6643,-1.2083;.6186,-.6642,-1.2085;-1.789,1.4808,.2903;-1.7895,-1.4804,.2897;-.5475,1.1324,1.9712;-.5479,-1.1329,1.9708;-1.6364,2.5595,.3062;-1.9464,1.1904,-.7506;-1.9468,-1.1894,-.751;-1.6371,-2.5592,.3052; 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 1011 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 750 ENuc 2870.0618465445 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 1.120e-05 Time for diagonalization 0.410 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.242 sec Total time needed 0.661 sec 17 17 17 17 17 17 16 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 400.8774999999998 AuxInfo=1/0/N:18,19,11,12,16,17,13,14,15,5,6,1,2,3,4,10,8,9,7/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/CRV:5.3,6.3,16.1,19.3/rA:25nClClClClClClS3OOO1CCCCCC3C3CCHHHHHH/rB:;;;;;;s7;s7;s7;;s11;s1s11;s2s12;s3s4s13s14;s5s13;s6s14s16;s8s11;s9s12;s11;s12;s18;s18;s19;s19;/rC:1.3109,2.745,.4678;1.31,-2.7456,.4669;3.2589,-.0006,.0394;1.8513,-.0008,2.5147;.4407,1.7148,-2.5164;.4401,-1.7143,-2.5169;-3.9522,.0004,.6996;-2.9747,1.2504,1.0671;-2.9751,-1.25,1.0667;-4.1399,.0007,-.7553;-.6079,.7812,.9399;-.6082,-.7814,.9397;.7325,1.1139,.2346;.7322,-1.1143,.2343;1.6563,-.0004,.7679;.6188,.6643,-1.2083;.6186,-.6642,-1.2085;-1.789,1.4808,.2903;-1.7895,-1.4804,.2897;-.5475,1.1324,1.9712;-.5479,-1.1329,1.9708;-1.6364,2.5595,.3062;-1.9464,1.1904,-.7506;-1.9468,-1.1894,-.751;-1.6371,-2.5592,.3052; 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 "WATER" 400.8774999999998 AuxInfo=1/0/N:18,19,11,12,16,17,13,14,15,5,6,1,2,3,4,10,8,9,7/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/CRV:5.3,6.3,16.1,19.3/rA:25nClClClClClClS3OOO1CCCCCC3C3CCHHHHHH/rB:;;;;;;s7;s7;s7;;s11;s1s11;s2s12;s3s4s13s14;s5s13;s6s14s16;s8s11;s9s12;s11;s12;s18;s18;s19;s19;/rC:1.3109,2.745,.4678;1.31,-2.7456,.4669;3.2589,-.0006,.0394;1.8513,-.0008,2.5147;.4407,1.7148,-2.5164;.4401,-1.7143,-2.5169;-3.9522,.0004,.6996;-2.9747,1.2504,1.0671;-2.9751,-1.25,1.0667;-4.1399,.0007,-.7553;-.6079,.7812,.9399;-.6082,-.7814,.9397;.7325,1.1139,.2346;.7322,-1.1143,.2343;1.6563,-.0004,.7679;.6188,.6643,-1.2083;.6186,-.6642,-1.2085;-1.789,1.4808,.2903;-1.7895,-1.4804,.2897;-.5475,1.1324,1.9712;-.5479,-1.1329,1.9708;-1.6364,2.5595,.3062;-1.9464,1.1904,-.7506;-1.9468,-1.1894,-.751;-1.6371,-2.5592,.3052; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O C H 2.3800 2.4900 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1094 GEPOL Volume 2668.9906 GEPOL Surface-area 1182.6258 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -3731.72615887 2870.06184654 -6601.78800541 -10862.66903454 4260.88102913 -0.01688102 -7456.43135535 3724.70519649 2.00188497 101.000042642698 101.000042642698 202.000085285397 -198.706025071215 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2766.1420 -2766.1418 -2765.8755 -2765.7885 -2765.7319 -2765.7318 -2425.5398 -524.9763 -524.9759 -523.6538 -284.1549 -283.0760 -283.0754 -282.3653 -282.3401 -281.6583 -281.6581 -280.9347 -280.9303 -261.3987 -261.3985 -261.1555 -261.0667 -261.0061 -261.0059 -223.3947 -200.2441 -200.2440 -200.0038 -199.9989 -199.9988 -199.9819 -199.9818 -199.9178 -199.8509 -199.8508 -199.7440 -199.7408 -199.6540 -199.6501 -199.5978 -199.5977 -199.5940 -199.5940 -167.7618 -167.7170 -167.4660 -34.2529 -31.9898 -31.2409 -30.6792 -28.4620 -28.0621 -27.3362 -27.0346 -26.4331 -26.2522 -25.2255 -24.0067 -23.4004 -22.1441 -22.0276 -19.9583 -19.5528 -19.0863 -18.2953 -17.7910 -17.6666 -17.5446 -17.1569 -16.7291 -16.1397 -15.6586 -15.6220 -15.3240 -15.1224 -14.8808 -14.8213 -14.4517 -14.3427 -13.9677 -13.9465 -13.1452 -12.7259 -12.6675 -12.5458 -12.3023 -12.2855 -12.2026 -11.8731 -11.8701 -11.8436 -11.6940 -11.5052 -11.4677 -11.3203 -11.2630 -11.2521 -10.7563 -10.6538 -9.5414 0.8428 1.1773 2.0181 2.2073 2.6479 2.7483 3.2999 3.3757 3.4776 3.6660 4.0042 4.2591 4.5017 4.5261 4.7992 4.9103 5.1028 5.4766 5.7477 5.9263 6.2568 6.3389 6.4778 6.7900 6.8476 7.0489 7.1588 7.3593 7.4171 7.5292 7.6616 7.8019 8.1706 8.3641 8.5619 8.8740 9.0383 9.2595 9.3957 9.4069 9.4218 9.5800 9.7902 9.8126 9.9207 10.1686 10.3211 10.3312 10.4582 10.4859 10.8792 10.9843 11.0017 11.1439 11.2622 11.2928 11.4853 11.5758 11.7653 11.9408 12.0559 12.1137 12.2953 12.4754 12.5198 12.7527 12.7983 12.8819 13.0833 13.2193 13.3333 13.4872 13.7242 13.7903 14.0327 14.1090 14.3028 14.4354 14.5027 14.6299 14.9164 14.9866 15.1286 15.3107 15.3637 15.5332 15.6674 15.7889 15.9429 16.3131 16.5614 17.0938 17.2674 17.5959 17.6382 17.9475 17.9821 18.0182 18.4543 18.7462 18.8257 18.9505 19.3704 19.5868 19.6082 19.8231 20.1027 20.1820 20.4523 20.7281 20.8067 20.8069 21.0354 21.2890 21.5225 21.6525 21.8220 21.8954 22.0151 22.5751 22.6822 22.7556 23.1207 23.3502 23.5500 23.7673 23.7708 24.3462 24.3876 24.7083 24.8604 24.9929 25.2447 25.3593 25.5053 25.6342 25.6556 25.9335 26.1409 26.4308 26.6729 26.8882 27.1818 27.5245 27.7657 28.0313 28.1790 28.9291 29.1071 29.4198 29.4885 29.7411 30.1848 30.2590 30.5475 30.7647 31.5495 31.6001 31.8586 32.2590 32.5837 32.8830 32.9455 32.9628 33.0380 33.8550 34.0077 34.0196 34.1959 34.6804 34.7581 35.0343 35.2676 35.7018 35.7332 36.0833 36.2047 36.7451 37.6052 37.6329 38.0605 38.0871 38.2978 38.3390 38.8880 38.9036 39.4197 39.5524 39.8627 40.2862 40.5864 41.0216 41.1178 41.2295 41.4868 41.7627 42.3566 42.4178 42.7146 42.7696 43.1672 43.5075 43.8313 43.9717 44.1927 44.4318 44.4560 45.4068 45.4781 46.0455 46.1436 46.4892 46.8913 46.9155 47.3056 47.6137 47.8418 48.2420 48.3347 48.6205 48.7165 49.5448 49.8308 49.8876 50.1026 50.2318 50.3258 50.6296 50.6937 50.7479 51.0692 51.2783 51.5998 51.7120 51.8217 51.9050 52.1249 52.1337 52.2648 52.4541 52.9658 52.9825 53.0317 53.1023 53.3089 53.5960 53.6437 53.8441 54.1257 54.1575 54.3018 54.4664 54.7187 55.1328 55.2595 55.5431 55.5486 55.6624 55.9336 55.9349 56.3274 56.4585 56.8461 56.9024 57.0710 57.0853 57.2284 57.2506 57.6464 57.7012 58.1547 58.4006 58.4143 58.7759 58.7759 58.9100 59.1997 59.2934 59.3265 59.7089 59.8885 60.0027 60.0754 60.2251 60.3694 60.4025 60.5270 60.6226 60.7857 61.1094 61.2416 61.3313 61.7696 61.9340 62.0540 62.4431 62.4888 62.7082 62.8990 63.1243 63.5681 63.6828 63.7975 63.8706 63.8899 64.2095 64.4641 64.5377 64.6452 64.7108 64.9258 65.1162 65.1914 65.3663 65.4305 65.5959 65.7051 65.7428 65.9353 66.2229 66.6402 66.6547 66.7710 66.9842 67.1356 67.7867 67.8111 67.8443 68.4516 68.9059 69.0128 69.1027 69.3216 69.5647 69.5876 69.7562 70.3533 70.8638 70.9938 71.3762 71.6499 72.1236 72.7588 73.1038 73.6413 73.9440 74.2602 74.3522 74.7042 75.0947 75.2664 75.4539 75.6328 76.3084 76.7260 78.1963 78.7144 78.7380 79.0389 79.1234 79.3609 80.0286 80.4999 80.7871 80.9280 81.3787 81.6139 81.8910 82.0390 82.3582 83.0652 83.1331 83.2305 83.6421 83.6548 84.2086 84.2944 84.4470 84.6088 84.7154 85.6816 85.7107 86.1185 86.4227 86.4756 86.7645 87.1244 87.3609 87.9599 88.1361 88.2250 88.2621 88.6172 88.9410 89.0578 89.4589 90.2577 90.5665 90.6765 91.0460 91.1702 91.7097 91.8730 92.4406 92.7350 93.3231 93.6498 94.2201 94.4946 94.5409 95.1695 95.4293 95.4865 95.7694 96.0852 96.7877 96.8304 97.2992 97.6015 98.0361 98.6244 98.9492 99.7920 99.8971 99.9788 100.1826 100.4029 100.4511 101.0047 101.3518 102.0119 102.2518 102.7202 102.9710 103.6313 103.6813 104.2071 104.4828 104.5010 105.0079 105.5176 105.7928 105.8998 106.1098 106.4077 106.7652 107.4423 107.4649 107.5764 108.0468 108.3129 109.3556 109.6253 109.9542 110.4685 110.5724 111.4543 111.6088 112.0346 112.2875 112.3188 112.6480 113.1001 113.8718 114.1566 114.2930 114.6809 115.2122 115.4378 115.7360 115.9401 116.3853 116.9835 117.6029 117.6196 118.0356 118.7965 119.3433 119.4863 119.8568 120.0796 121.1258 121.1973 121.3655 121.7815 122.1898 122.2144 123.2792 123.4074 124.1355 124.4646 124.6595 125.0372 125.0772 125.8994 126.2640 127.8045 128.0521 129.1120 129.8776 130.6887 130.8625 131.8860 132.4409 132.9445 133.4293 134.1300 134.4552 134.5001 135.4867 135.5315 135.9103 136.0117 136.8893 137.3803 137.9119 137.9302 139.5769 139.8184 140.1384 140.6982 141.3310 141.9313 142.5513 142.9179 143.3424 143.4062 144.0971 144.2181 144.7671 144.8130 145.7545 146.5032 146.7905 147.6775 147.7442 148.3121 148.6148 148.6510 148.9316 150.9750 151.3294 151.7903 152.6131 153.9699 154.5167 155.1116 155.4083 155.7112 156.5923 157.2683 158.8266 160.8570 161.1100 163.4319 164.7086 165.6862 168.6552 170.5188 174.4882 177.5228 180.5015 181.0415 181.1132 182.1247 183.8753 184.6454 185.9620 188.3367 189.2454 191.2639 191.3002 191.5217 192.2905 195.8660 198.2633 198.3814 213.1884 216.1924 221.4670 221.4991 221.5993 222.1504 222.4298 222.5045 222.7004 222.9884 223.3562 223.5898 223.9758 224.4161 224.8770 225.1145 225.3642 225.8486 226.3449 226.4494 226.9161 227.1429 227.3543 227.5924 228.0991 228.2414 228.5253 228.6672 229.4149 230.1947 230.2824 232.0779 251.0284 256.0795 265.0322 294.6854 295.9635 296.1767 296.3383 296.4084 297.0432 297.0479 297.3147 297.4223 298.3426 298.5926 299.1860 311.1845 313.0142 313.6594 314.4960 314.5654 314.8642 575.2115 608.4948 614.9764 618.8154 626.9766 627.8998 634.9501 638.1802 638.7563 640.5140 700.4412 707.9347 711.6931 715.2359 716.6010 728.0911 1187.8769 1199.1484 1205.4256 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 Cl Cl Cl Cl Cl Cl S O O O C C C C C C C C C H H H H H H -0.043568 -0.043566 -0.045274 -0.043589 0.014370 0.014357 0.698929 -0.325088 -0.325094 -0.535337 -0.033833 -0.033861 0.206597 0.206683 0.028753 -0.189261 -0.189276 -0.071437 -0.071403 0.122886 0.122827 0.129567 0.138026 0.138021 0.129573 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 Cl Cl Cl Cl Cl Cl S O O O C C C C C C C C C H H H H H H 17.0436 17.0436 17.0453 17.0436 16.9856 16.9856 15.3011 8.3251 8.3251 8.5353 6.0338 6.0339 5.7934 5.7933 5.9712 6.1893 6.1893 6.0714 6.0714 0.8771 0.8772 0.8704 0.8620 0.8620 0.8704 17.0000 17.0000 17.0000 17.0000 17.0000 17.0000 16.0000 8.0000 8.0000 8.0000 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 -0.0436 -0.0436 -0.0453 -0.0436 0.0144 0.0144 0.6989 -0.3251 -0.3251 -0.5353 -0.0338 -0.0339 0.2066 0.2067 0.0288 -0.1893 -0.1893 -0.0714 -0.0714 0.1229 0.1228 0.1296 0.1380 0.1380 0.1296 1.3077 1.3078 1.2844 1.2995 1.3637 1.3637 4.0189 2.0075 2.0075 1.9055 3.7970 3.7970 4.0503 4.0501 4.7593 4.0691 4.0690 3.9175 3.9174 1.0407 1.0407 1.0159 1.0069 1.0069 1.0159 1.3077 1.3078 1.2844 1.2995 1.3637 1.3637 4.0189 2.0075 2.0075 1.9055 3.7970 3.7970 4.0503 4.0501 4.7593 4.0691 4.0690 3.9175 3.9174 1.0407 1.0407 1.0159 1.0069 1.0069 1.0159 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1728 1.1728 1.1443 1.1586 1.2564 1.2564 1.0689 1.0689 1.7560 0.8418 0.8418 0.8960 0.8852 0.8559 0.9985 0.8853 0.8559 0.9984 1.0510 0.8513 1.0508 0.8513 0.1008 0.1008 1.6872 0.9743 1.0353 1.0353 0.9743 0 12 1 13 2 14 3 14 4 15 5 16 6 7 6 8 6 9 7 17 8 18 10 11 10 12 10 17 10 19 11 13 11 18 11 20 12 14 12 15 13 14 13 16 14 15 14 16 15 16 17 21 17 22 18 23 18 24 -0.021011813 -3731.747170678886 -19.32370 19.61366 0.28997 0.00249 -0.00258 -0.00009 4.98463 -4.45405 0.53057 0.60464 1.53687