Orca 5.0.3 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 27 28 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 1 1 1 2 3 4 4 4 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 339.4989609999999 AuxInfo=1/0/N:13,14,10,11,16,17,15,18,12,2,1,3,9,6,7,8,5,4/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,17.4,18.1/rA:29nClClClS1P4OOON2CCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s5;;s6;s7;s8s9;s10;s11;s1s12;s15;s2s16;s3s9s17;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;/rC:-.5076,3.4809,-.0021;-4.6529,.0711,.4788;-2.5681,-2.2994,.1527;1.7615,-1.0258,-2.3884;2.0548,-.2135,-.6862;2.0752,-1.1257,.6106;3.3843,.634,-.6057;.988,.9879,-.2833;-.7828,-.4386,-.0643;1.5897,-2.4844,.6767;3.9221,1.213,.6099;-.3201,.7852,-.1022;.9923,-2.7123,2.0402;5.09,.402,1.1083;-1.1535,1.8946,.0442;-2.5016,1.6737,.2288;-2.9804,.3708,.2613;-2.0638,-.6588,.1126;.8533,-2.6579,-.1071;2.4383,-3.1461,.4986;4.2337,2.2203,.3359;3.1504,1.3065,1.3759;.1411,-2.0558,2.2196;.6418,-3.7426,2.107;1.7245,-2.558,2.8334;5.5279,.9054,1.9713;4.7884,-.5971,1.422;5.8658,.311,.3478;-3.1815,2.507,.3458; 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 1013 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 767 ENuc 2159.5953860543 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 2.493e-05 Time for diagonalization 0.443 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.283 sec Total time needed 0.735 sec 17 17 17 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 339.4989609999999 AuxInfo=1/0/N:13,14,10,11,16,17,15,18,12,2,1,3,9,6,7,8,5,4/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,17.4,18.1/rA:29nClClClS1P4OOON2CCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s5;;s6;s7;s8s9;s10;s11;s1s12;s15;s2s16;s3s9s17;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;/rC:-.5076,3.4809,-.0021;-4.6529,.0711,.4788;-2.5681,-2.2994,.1527;1.7615,-1.0258,-2.3884;2.0548,-.2135,-.6862;2.0752,-1.1257,.6106;3.3843,.634,-.6057;.988,.9879,-.2833;-.7828,-.4386,-.0643;1.5897,-2.4844,.6767;3.9221,1.213,.6099;-.3201,.7852,-.1022;.9923,-2.7123,2.0402;5.09,.402,1.1083;-1.1535,1.8946,.0442;-2.5016,1.6737,.2288;-2.9804,.3708,.2613;-2.0638,-.6588,.1126;.8533,-2.6579,-.1071;2.4383,-3.1461,.4986;4.2337,2.2203,.3359;3.1504,1.3065,1.3759;.1411,-2.0558,2.2196;.6418,-3.7426,2.107;1.7245,-2.558,2.8334;5.5279,.9054,1.9713;4.7884,-.5971,1.422;5.8658,.311,.3478;-3.1815,2.507,.3458; 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" 339.4989609999999 AuxInfo=1/0/N:13,14,10,11,16,17,15,18,12,2,1,3,9,6,7,8,5,4/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,17.4,18.1/rA:29nClClClS1P4OOON2CCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s5;;s6;s7;s8s9;s10;s11;s1s12;s15;s2s16;s3s9s17;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;/rC:-.5076,3.4809,-.0021;-4.6529,.0711,.4788;-2.5681,-2.2994,.1527;1.7615,-1.0258,-2.3884;2.0548,-.2135,-.6862;2.0752,-1.1257,.6106;3.3843,.634,-.6057;.988,.9879,-.2833;-.7828,-.4386,-.0643;1.5897,-2.4844,.6767;3.9221,1.213,.6099;-.3201,.7852,-.1022;.9923,-2.7123,2.0402;5.09,.402,1.1083;-1.1535,1.8946,.0442;-2.5016,1.6737,.2288;-2.9804,.3708,.2613;-2.0638,-.6588,.1126;.8533,-2.6579,-.1071;2.4383,-3.1461,.4986;4.2337,2.2203,.3359;3.1504,1.3065,1.3759;.1411,-2.0558,2.2196;.6418,-3.7426,2.107;1.7245,-2.558,2.8334;5.5279,.9054,1.9713;4.7884,-.5971,1.422;5.8658,.311,.3478;-3.1815,2.507,.3458; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O N C H 2.3800 2.4900 2.1200 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 1682 GEPOL Volume 2478.7151 GEPOL Surface-area 1292.1444 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2750.38969955 2159.59538605 -4909.98508561 -8088.54676109 3178.56167548 -0.01711766 -5494.73583157 2744.34613202 2.00220219 88.999926087378 88.999926087378 177.999852174755 -158.740240910167 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.7455 -2765.7422 -2765.7039 -2419.4613 -2103.6549 -525.1515 -524.5113 -524.4984 -393.3399 -283.3379 -283.0133 -282.1452 -282.1064 -281.3052 -281.2182 -281.0861 -279.2964 -279.2790 -261.0103 -261.0093 -260.9814 -218.0502 -199.8547 -199.8534 -199.8190 -199.6077 -199.6057 -199.5959 -199.5953 -199.5847 -199.5646 -184.8503 -162.3624 -162.1991 -162.1972 -134.6065 -134.5882 -134.5307 -33.8837 -32.4784 -31.6744 -30.4395 -27.8980 -27.8177 -26.8290 -24.9602 -24.7373 -23.9368 -23.5713 -22.9406 -21.5484 -20.7721 -20.5113 -20.2429 -19.4243 -18.0695 -17.9313 -17.1918 -16.6512 -16.4303 -16.2376 -15.7218 -15.6047 -15.1503 -14.9445 -14.7071 -14.5440 -14.4143 -14.0824 -13.5857 -13.3494 -13.2041 -13.1545 -12.9520 -12.7989 -12.5832 -12.3234 -11.9944 -11.8788 -11.8249 -11.7005 -11.6312 -11.4108 -11.0144 -10.8409 -10.4238 -9.5296 -9.4494 -8.9864 0.4446 0.9549 2.2030 3.0178 3.1795 3.3299 3.5299 3.6897 3.8315 3.9634 4.0739 4.4686 4.7189 4.7933 4.8976 4.9820 5.2949 5.4623 5.5265 5.6289 5.8288 5.9854 6.1432 6.3263 6.4447 6.9290 6.9663 7.0428 7.2436 7.3433 7.4629 7.5692 7.7595 8.0683 8.2278 8.3891 8.4366 8.5089 8.6974 8.7648 8.9237 8.9935 9.2484 9.3395 9.4975 9.6957 9.7838 10.0132 10.2984 10.3634 10.4636 10.5959 10.7501 11.0051 11.2448 11.3548 11.4878 11.5582 11.6315 11.6802 11.8357 11.9745 12.1677 12.2089 12.4023 12.4542 12.6701 12.8823 13.1360 13.2257 13.3816 13.4213 13.5259 13.6103 13.8708 13.9473 13.9723 14.0912 14.2839 14.3908 14.4131 14.5193 14.6499 14.7359 14.9437 15.0911 15.2035 15.3230 15.5224 15.7128 15.8790 16.0104 16.3920 16.4434 16.6564 16.7583 16.9111 16.9541 17.2492 17.5258 17.7919 17.9354 18.0297 18.2402 18.3087 18.6200 18.7611 18.9143 19.0811 19.3075 19.4721 19.7428 19.7897 19.9792 20.2576 20.3591 20.5842 20.8150 21.0682 21.2208 21.2675 21.4365 21.7397 22.1215 22.2324 22.7197 22.9151 23.0237 23.2261 23.5730 23.6560 23.8033 23.8984 24.0331 24.4669 24.6771 24.7547 25.0906 25.5104 25.5728 25.6239 25.8113 26.0527 26.4977 26.6195 26.9192 27.0944 27.4171 27.5275 27.7234 27.8287 27.9503 28.2900 28.2979 28.6050 28.6859 28.9697 29.2898 29.4450 29.7984 29.9428 30.0734 30.2430 30.8406 31.0592 31.3501 31.6837 31.8248 31.9789 32.1030 32.2726 32.6644 32.9062 33.0771 33.2620 33.5044 33.7354 33.9411 34.2950 34.4473 34.8991 35.1661 35.2926 35.4952 35.6891 36.0206 36.1326 36.2718 36.5859 37.0649 37.1547 37.4291 37.6784 38.0789 38.3077 38.4375 38.5953 38.9562 39.2710 39.7479 39.7834 40.0942 40.3744 40.5398 40.9141 40.9962 41.3892 41.4783 41.6540 41.7241 41.9977 42.2024 42.3756 42.4252 42.6500 42.8030 43.0356 43.0661 43.4700 43.6376 43.7792 43.9359 44.1773 44.3386 44.7273 44.8949 45.1278 45.4199 45.5508 45.6572 45.7573 46.0867 46.1325 46.3715 46.6281 46.8914 46.9527 47.2256 47.5254 47.5857 47.8453 48.0679 48.7349 49.0219 49.2934 49.3877 49.5215 49.6102 49.9391 50.3574 50.4635 50.5688 50.8948 50.9534 51.1600 51.2231 51.5498 51.7129 51.9020 51.9946 52.2992 52.4888 52.6661 52.7123 53.0000 53.2122 53.4636 53.6583 53.6737 53.9536 54.2091 54.3942 54.8834 55.1378 55.3655 55.5644 55.8249 56.2538 56.4716 56.6481 56.8614 57.2096 57.6582 58.0309 58.1232 58.4982 58.7410 58.7740 58.9352 59.0810 59.2198 59.2608 59.5480 59.6206 59.7251 59.8422 60.2457 60.4186 60.5871 60.8170 61.1191 61.3092 61.5493 61.9702 62.2114 62.6702 62.7112 63.0578 63.2942 63.5425 63.6027 63.7500 63.8155 63.9989 64.3983 64.5800 64.6944 64.8411 65.0373 65.1069 65.3377 65.5177 65.8529 66.1440 66.3884 66.6844 66.8954 67.3833 67.4065 67.7872 67.8531 68.2299 68.8314 69.5872 70.0720 70.7332 71.3135 71.5164 71.7061 71.8579 72.1297 72.3315 72.4182 72.7983 72.9490 73.4527 73.8235 74.2092 74.9324 75.1209 75.4792 75.7868 76.5195 76.6261 76.8589 77.4291 77.7492 78.1261 78.6671 78.8202 78.9955 79.2307 79.4096 79.7632 80.2287 80.3417 80.5655 80.6727 80.7507 81.2910 81.6080 81.7205 82.1461 82.1921 82.7846 82.8334 82.8892 83.0095 83.5052 83.6285 83.9020 84.0333 84.1970 84.5258 84.5743 84.8486 85.0819 85.3649 85.5860 85.8620 86.2341 86.2992 86.4244 86.5600 86.7339 86.9629 87.0974 87.2379 87.5060 87.8788 88.2162 88.4179 88.7840 89.2056 89.3708 89.7644 89.8219 90.1141 90.2161 90.4335 90.8194 90.8824 91.2306 91.4832 91.5410 91.6747 91.9029 92.2367 92.4176 92.9680 93.3833 93.5059 93.9499 94.1227 94.4896 94.7552 94.9568 95.3869 95.7159 96.2626 96.6204 97.0016 97.2215 97.2967 97.4219 97.6153 97.8495 98.1820 98.8627 98.9873 99.2703 99.4173 99.8984 100.4954 100.6956 100.8552 100.9159 101.3723 101.5942 101.7189 102.2020 102.3013 102.7487 102.9375 103.1850 103.9258 104.4715 104.9937 105.3054 105.5352 105.7504 106.0850 106.4714 106.6017 107.4244 107.9031 108.2836 108.3415 108.5167 108.8133 109.0600 109.2798 109.5344 109.9357 110.2381 110.7401 110.8594 111.1653 111.6176 111.7628 112.2694 112.3133 112.9320 113.0009 113.0377 113.4141 113.7730 113.9486 114.1701 114.4022 114.6320 114.9446 115.1075 115.2592 115.5374 115.9223 116.4110 117.7795 118.0863 118.5635 118.8352 119.5176 119.6627 119.8872 120.0379 120.2880 120.3425 121.1903 121.3915 121.5829 122.2734 122.3778 122.5699 122.7672 123.1317 123.3920 123.8828 124.9622 126.1705 126.3719 126.5470 127.0696 127.6207 128.0586 128.6461 129.4002 129.5336 130.0468 131.8612 132.4110 133.1057 133.2179 133.3784 133.6471 134.3019 134.4444 134.5303 134.7584 134.8758 135.0294 136.6831 136.8401 137.2834 137.6531 138.3802 138.7086 139.0370 139.4522 140.5773 141.2287 142.1566 142.5957 142.9861 143.3089 143.3365 143.6544 143.9534 144.5680 145.0851 145.4022 145.7923 146.9095 147.0325 147.3697 147.4722 147.8198 148.2008 148.2308 148.3791 148.5050 148.6434 148.8454 149.6196 150.2955 150.4661 150.6913 151.0175 151.3557 151.9537 152.3701 152.8610 153.6634 153.9707 154.2533 154.6680 155.0793 155.5454 156.3091 156.6010 156.8904 157.0600 158.0538 158.5814 159.4818 160.2191 160.9140 162.1621 162.4776 162.8878 163.6606 164.2754 166.9583 167.9885 168.1722 170.8228 172.1219 173.9625 178.0113 179.1316 180.1894 181.7415 182.8077 184.6421 185.1906 186.3058 186.5587 186.8403 188.0913 188.3050 189.0997 189.4916 191.3721 192.1797 194.6468 196.3078 196.6500 198.5990 200.2545 202.8171 203.0501 217.0699 221.0112 221.2930 221.6078 221.7747 222.6284 222.8277 223.3178 223.3539 223.9392 225.5843 227.0848 227.5058 227.5777 227.8326 229.3891 230.2498 232.8246 246.2312 247.2012 260.1044 294.2498 294.6485 295.2097 296.8947 297.2218 297.9745 310.5665 312.8019 313.6330 444.0564 525.7093 613.8794 621.1553 624.8830 634.8345 636.2532 637.7621 638.9586 646.3662 646.5770 706.2154 714.5513 718.1325 892.2947 1203.3234 1205.0161 1205.7282 -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 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H -0.046087 -0.045450 -0.045049 -0.412292 0.712561 -0.322055 -0.341182 -0.304905 -0.318273 0.044798 0.048139 0.434639 -0.249555 -0.245423 -0.081363 -0.017318 -0.043922 0.149869 0.092421 0.120057 0.105202 0.097090 0.076530 0.093558 0.096654 0.093382 0.082703 0.089504 0.135767 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 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 17.0461 17.0455 17.0450 16.4123 14.2874 8.3221 8.3412 8.3049 7.3183 5.9552 5.9519 5.5654 6.2496 6.2454 6.0814 6.0173 6.0439 5.8501 0.9076 0.8799 0.8948 0.9029 0.9235 0.9064 0.9033 0.9066 0.9173 0.9105 0.8642 17.0000 17.0000 17.0000 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0461 -0.0455 -0.0450 -0.4123 0.7126 -0.3221 -0.3412 -0.3049 -0.3183 0.0448 0.0481 0.4346 -0.2496 -0.2454 -0.0814 -0.0173 -0.0439 0.1499 0.0924 0.1201 0.1052 0.0971 0.0765 0.0936 0.0967 0.0934 0.0827 0.0895 0.1358 1.2623 1.2672 1.2753 2.0266 5.5181 2.0690 2.1346 2.1585 3.0156 3.7853 3.8488 3.9498 3.9456 3.9361 4.0306 3.9615 4.0485 4.2116 1.0213 0.9999 0.9936 1.0000 1.0099 1.0065 1.0047 1.0076 1.0105 1.0037 1.0104 1.2623 1.2672 1.2753 2.0266 5.5181 2.0690 2.1346 2.1585 3.0156 3.7853 3.8488 3.9498 3.9456 3.9361 4.0306 3.9615 4.0485 4.2116 1.0213 0.9999 0.9936 1.0000 1.0099 1.0065 1.0047 1.0076 1.0105 1.0037 1.0104 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1371 1.1481 1.1796 1.9236 1.1740 1.2803 0.9850 0.8290 0.8273 1.1175 1.3855 1.4808 0.9635 0.9825 0.9820 0.9691 0.9791 0.9919 1.2902 0.9915 0.9851 0.9900 0.9836 0.9861 0.9878 1.4433 1.3586 0.9537 1.3952 0 14 1 16 2 17 3 4 4 5 4 6 4 7 5 9 6 10 7 11 8 11 8 17 9 12 9 18 9 19 10 13 10 20 10 21 11 14 12 22 12 23 12 24 13 25 13 26 13 27 14 15 15 16 15 28 16 17 -0.016337750 -2750.406037302144 33.20987 -33.14855 0.06132 -8.57548 9.16961 0.59413 12.47520 -10.20732 2.26788 2.34522 5.96107