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:-.7405,-.7712,-2.7431;-4.3856,.2493,1.0827;-2.0942,1.6842,2.7088;3.6291,-.2515,-1.7986;2.2416,-.2556,-.4869;1.4082,-1.5789,-.2252;2.6452,.1863,.985;1.0134,.7369,-.911;-.5543,1.0889,.7121;2.0157,-2.8893,-.1515;3.6959,1.1385,1.2622;-.252,.5705,-.4513;.9241,-3.9155,-.2904;3.3053,2.5535,.9187;-1.1879,-.0941,-1.2363;-2.4827,-.1941,-.7661;-2.7931,.3574,.466;-1.7781,.9899,1.1729;2.7502,-2.9892,-.9526;2.5331,-2.9827,.8041;3.8844,1.0347,2.3288;4.5986,.8372,.7279;1.368,-4.9102,-.2516;.1951,-3.8432,.5166;.4047,-3.816,-1.2436;4.1096,3.2204,1.2307;3.1614,2.6942,-.153;2.3987,2.8605,1.4394;-3.2422,-.7009,-1.3462; 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 2165.3112256427 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 2.718e-05 Time for diagonalization 0.548 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.400 sec Total time needed 0.974 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:-.7405,-.7712,-2.7431;-4.3856,.2493,1.0827;-2.0942,1.6842,2.7088;3.6291,-.2515,-1.7986;2.2416,-.2556,-.4869;1.4082,-1.5789,-.2252;2.6452,.1863,.985;1.0134,.7369,-.911;-.5543,1.0889,.7121;2.0157,-2.8893,-.1515;3.6959,1.1385,1.2622;-.252,.5705,-.4513;.9241,-3.9155,-.2904;3.3053,2.5535,.9187;-1.1879,-.0941,-1.2363;-2.4827,-.1941,-.7661;-2.7931,.3574,.466;-1.7781,.9899,1.1729;2.7502,-2.9892,-.9526;2.5331,-2.9827,.8041;3.8844,1.0347,2.3288;4.5986,.8372,.7279;1.368,-4.9102,-.2516;.1951,-3.8432,.5166;.4047,-3.816,-1.2436;4.1096,3.2204,1.2307;3.1614,2.6942,-.153;2.3987,2.8605,1.4394;-3.2422,-.7009,-1.3462; 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" 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:-.7405,-.7712,-2.7431;-4.3856,.2493,1.0827;-2.0942,1.6842,2.7088;3.6291,-.2515,-1.7986;2.2416,-.2556,-.4869;1.4082,-1.5789,-.2252;2.6452,.1863,.985;1.0134,.7369,-.911;-.5543,1.0889,.7121;2.0157,-2.8893,-.1515;3.6959,1.1385,1.2622;-.252,.5705,-.4513;.9241,-3.9155,-.2904;3.3053,2.5535,.9187;-1.1879,-.0941,-1.2363;-2.4827,-.1941,-.7661;-2.7931,.3574,.466;-1.7781,.9899,1.1729;2.7502,-2.9892,-.9526;2.5331,-2.9827,.8041;3.8844,1.0347,2.3288;4.5986,.8372,.7279;1.368,-4.9102,-.2516;.1951,-3.8432,.5166;.4047,-3.816,-1.2436;4.1096,3.2204,1.2307;3.1614,2.6942,-.153;2.3987,2.8605,1.4394;-3.2422,-.7009,-1.3462; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O N C H 2.3800 2.4900 2.1200 1.5200 1.8900 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 1692 GEPOL Volume 2446.2680 GEPOL Surface-area 1287.5405 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -2750.37751516 2165.31122564 -4915.68874080 -8100.44800680 3184.75926601 -0.01972338 -5494.74083623 2744.36332107 2.00219147 88.999995331085 88.999995331085 177.999990662170 -158.740241621827 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 -2765.7792 -2765.7657 -2765.7170 -2419.5610 -2103.6583 -525.0704 -524.5903 -524.5334 -393.4379 -283.2938 -283.0376 -282.2404 -282.1653 -281.2803 -281.2161 -281.0969 -279.2810 -279.2654 -261.0474 -261.0315 -260.9968 -218.1509 -199.8914 -199.8758 -199.8343 -199.6447 -199.6322 -199.6290 -199.6168 -199.5998 -199.5798 -184.8660 -162.4589 -162.3065 -162.2953 -134.6292 -134.5888 -134.5516 -33.8595 -32.4138 -31.7363 -30.5019 -27.9323 -27.8829 -26.8671 -25.0064 -24.6658 -23.8238 -23.7371 -22.9994 -21.4125 -20.9127 -20.6408 -20.2135 -19.1607 -18.1601 -18.0190 -17.2025 -16.8134 -16.4305 -16.1476 -15.6820 -15.6289 -15.3140 -15.0646 -14.8310 -14.5195 -14.3793 -14.0423 -13.5316 -13.4004 -13.1263 -13.0072 -12.8473 -12.7857 -12.7155 -12.3506 -12.1104 -11.9611 -11.8603 -11.5744 -11.4663 -11.4432 -11.1807 -10.8293 -10.4490 -9.6510 -9.5410 -9.2191 0.4047 0.7797 2.2100 3.0001 3.0658 3.3087 3.5939 3.7118 3.8436 4.0431 4.1032 4.3928 4.6697 4.7010 4.9099 5.1507 5.3088 5.3823 5.5714 5.5940 5.7407 5.7890 6.0487 6.2345 6.5224 6.7813 6.8392 7.0801 7.2271 7.3660 7.5410 7.6371 7.8207 7.9546 8.1345 8.2896 8.4781 8.5944 8.7013 8.7861 8.8620 9.1251 9.1452 9.2337 9.3774 9.5620 9.7418 10.0056 10.0809 10.5453 10.5602 10.7047 10.7841 11.0131 11.1505 11.3057 11.3836 11.4379 11.4789 11.6622 11.7372 11.9408 12.1319 12.2628 12.5238 12.5773 12.6959 12.8385 12.9779 13.0718 13.1221 13.4093 13.4548 13.4981 13.6696 13.7702 13.8496 14.0093 14.1582 14.2912 14.3759 14.5089 14.7139 14.7261 14.8269 14.8559 15.0219 15.1432 15.2678 15.3289 15.6543 15.9599 16.1003 16.3043 16.5890 16.7207 16.8178 16.9428 16.9863 17.3415 17.6141 17.9802 18.2585 18.3481 18.5395 18.6668 18.7553 18.8041 19.0375 19.3995 19.4318 19.4856 19.7749 19.8544 19.9365 20.4481 20.4998 20.9388 21.1061 21.1867 21.5141 21.6099 21.7921 21.9924 22.3557 22.5602 22.8122 22.9532 23.1575 23.2715 23.4466 23.6631 23.8944 24.0708 24.2823 24.4699 24.6867 24.9340 25.0932 25.2470 25.5737 26.0829 26.2950 26.4882 26.7487 26.9663 27.1269 27.2578 27.5052 27.5298 27.7322 28.1316 28.2135 28.4290 28.5194 28.8053 28.9461 29.2373 29.6716 29.8160 30.0527 30.3383 30.6135 30.8799 31.0575 31.1149 31.2108 31.6498 31.7992 32.2092 32.3358 32.5323 32.8447 32.8980 33.3362 33.4672 33.7525 34.0609 34.2277 34.3710 34.5509 34.9340 35.2865 35.3089 35.4087 35.6472 36.0068 36.2418 36.5955 37.1362 37.3117 37.4687 37.6852 38.0226 38.2568 38.5300 38.6886 39.1598 39.3791 39.4890 39.9593 40.0451 40.3434 40.5329 40.9664 41.0618 41.1857 41.4136 41.4442 41.7111 41.7740 42.0560 42.1692 42.3440 42.6083 42.7273 42.9324 43.0240 43.3317 43.5891 43.8133 43.8246 44.0243 44.5014 44.6030 44.7781 44.9987 45.2386 45.4211 45.5958 45.7297 45.7934 45.9508 46.0910 46.3354 46.5245 46.7216 46.9443 47.0892 47.6097 47.8147 48.1401 48.5291 48.7209 48.8862 49.4490 49.5236 49.6997 49.7785 49.8857 50.3689 50.5951 50.6248 50.9295 51.0157 51.2055 51.4654 51.7285 51.7776 51.9547 52.1175 52.2548 52.2876 52.5662 52.7206 52.8198 53.0989 53.3314 53.8389 54.0053 54.2459 54.3572 54.6295 54.8870 55.0063 55.2696 55.7981 56.1939 56.5644 56.8987 56.9430 57.1831 57.5739 57.7437 57.8386 58.1144 58.5743 58.8370 58.8976 59.0053 59.1030 59.2048 59.2995 59.5911 59.6067 59.7531 59.9415 60.1911 60.6623 61.0210 61.3146 61.4919 62.0017 62.1041 62.2284 62.4128 62.8318 63.0468 63.2434 63.2678 63.6884 63.9232 64.0369 64.0875 64.2022 64.4404 64.5830 64.7157 64.8468 65.0734 65.1800 65.2880 65.7418 65.8459 66.0002 66.6536 66.8220 67.4275 67.6384 67.9226 68.1525 68.4936 69.1177 69.8116 70.1364 70.4453 70.7000 71.0256 71.7280 71.8663 72.0173 72.1621 72.5067 72.6728 73.2746 73.3853 73.7108 74.0615 74.3326 74.8024 75.1129 75.2590 75.8204 76.0251 76.5727 77.2964 77.4358 78.0743 78.4439 78.6183 78.9670 79.0915 79.1959 79.3614 80.0545 80.4083 80.7040 80.8041 80.9047 81.1648 81.2605 81.7328 81.9784 82.5448 82.6712 82.8111 82.8954 83.0558 83.1734 83.5500 83.8292 84.0302 84.0775 84.2064 84.4063 84.7097 85.1127 85.2466 85.3989 85.7521 86.1091 86.2784 86.5510 86.6199 86.8299 87.0580 87.2686 87.4464 87.6719 87.8182 88.1717 88.4990 88.6656 89.0018 89.1954 89.3189 89.7422 89.9119 90.1067 90.4930 90.6341 90.8495 91.0113 91.4564 91.5977 91.6501 91.8880 92.1377 92.5973 92.8080 93.4934 93.6879 93.7453 94.4696 94.5222 94.6432 95.1147 95.5967 96.2141 96.3814 96.4783 96.8757 97.1686 97.3267 97.3721 97.5700 98.0207 98.1866 98.4121 99.0785 99.1731 99.2045 99.8551 100.3546 100.5738 100.9384 101.1951 101.3110 101.4327 101.5958 101.6911 102.0629 102.5884 102.8365 103.2841 104.0192 104.6665 105.0404 105.4388 105.5127 105.8874 106.1249 106.3596 106.4422 106.7891 107.3020 107.5005 108.0817 108.4963 108.8262 108.9749 109.1055 109.5342 110.1001 110.2465 110.5563 111.0140 111.0800 111.3125 111.4866 111.7623 111.9421 112.5554 113.0644 113.2608 113.4197 113.8090 113.8526 114.0328 114.1386 114.6307 114.7694 115.0793 115.1949 115.4472 115.5573 116.2071 116.7084 117.4717 117.9617 118.4257 118.7477 119.1106 119.6744 119.7490 119.9134 120.1550 121.1572 121.3576 121.4633 121.5686 121.8378 122.2511 122.6602 123.1232 123.2251 123.5468 124.7699 125.7268 126.0613 126.4176 127.0279 127.0743 128.1572 128.5964 129.3107 129.4063 130.5789 131.4938 132.2379 133.1415 133.3710 133.6984 133.7509 133.9730 134.1343 134.3638 134.5168 134.8733 135.1128 136.7476 136.8742 137.0595 137.4950 138.1452 138.3858 138.6837 139.2399 139.9634 140.8146 141.4206 142.3425 142.7383 143.2172 143.7239 143.8185 144.1088 144.4930 144.7602 145.1658 146.2773 146.6273 146.9456 147.4062 147.6409 147.9959 148.1846 148.2827 148.3714 148.4300 148.6797 149.1199 149.3988 149.7073 150.1771 150.5667 150.6254 150.8379 151.7799 152.3509 152.5046 153.0222 153.7291 154.1206 154.7135 154.9186 155.7134 156.2451 156.6345 156.7435 157.3237 157.9081 157.9871 158.3895 160.0589 161.5877 161.8134 161.9994 163.0466 163.5105 164.2077 167.6400 168.0889 168.6032 170.7063 172.0896 173.2032 177.7764 180.1469 180.5886 181.2484 182.8220 183.4899 184.4236 185.6690 186.2993 186.9324 187.3836 188.9849 189.8805 191.1230 191.6640 192.0227 194.8049 195.9960 196.5614 198.3769 200.4386 200.9880 203.4924 216.6862 220.8071 221.4651 221.5339 221.8083 222.5995 223.1653 223.2804 223.6289 223.8097 225.3864 227.1453 227.4904 227.6702 228.6775 229.5660 230.2424 232.1608 246.5627 247.2307 259.4007 294.1661 294.9609 295.5893 296.6530 296.9921 297.7918 310.2565 312.9416 313.5054 443.6445 524.0525 613.5511 621.1531 624.3720 633.9407 635.9870 636.3521 638.3041 646.6040 646.7813 705.3956 715.7485 717.7737 889.6302 1203.6686 1204.4846 1206.0072 -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 -0.045555 -0.039895 -0.043201 -0.417673 0.712058 -0.313078 -0.335551 -0.336391 -0.286142 0.020164 0.038051 0.358905 -0.242297 -0.240983 -0.043936 -0.018293 -0.046898 0.176081 0.096141 0.116487 0.112736 0.096266 0.095746 0.092264 0.081659 0.103295 0.082545 0.086822 0.140674 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 17.0456 17.0399 17.0432 16.4177 14.2879 8.3131 8.3356 8.3364 7.2861 5.9798 5.9619 5.6411 6.2423 6.2410 6.0439 6.0183 6.0469 5.8239 0.9039 0.8835 0.8873 0.9037 0.9043 0.9077 0.9183 0.8967 0.9175 0.9132 0.8593 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 -0.0456 -0.0399 -0.0432 -0.4177 0.7121 -0.3131 -0.3356 -0.3364 -0.2861 0.0202 0.0381 0.3589 -0.2423 -0.2410 -0.0439 -0.0183 -0.0469 0.1761 0.0961 0.1165 0.1127 0.0963 0.0957 0.0923 0.0817 0.1033 0.0825 0.0868 0.1407 1.2632 1.2720 1.2763 2.0332 5.5129 2.1121 2.0931 2.1151 3.0609 3.8455 3.8443 4.0656 3.9488 3.8984 4.0357 3.9870 4.0467 4.1914 1.0025 0.9895 0.9912 1.0115 1.0086 1.0027 1.0089 1.0098 1.0150 1.0118 1.0066 1.2632 1.2720 1.2763 2.0332 5.5129 2.1121 2.0931 2.1151 3.0609 3.8455 3.8443 4.0656 3.9488 3.8984 4.0357 3.9870 4.0467 4.1914 1.0025 0.9895 0.9912 1.0115 1.0086 1.0027 1.0089 1.0098 1.0150 1.0118 1.0066 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1065 1.1539 1.1917 1.9126 1.1948 1.2001 1.0402 0.8659 0.8528 1.0138 1.4704 1.4805 0.9770 0.9775 0.9769 0.9621 0.9758 0.9963 1.3482 0.9828 0.9905 0.9902 0.9824 0.9798 0.9880 1.4237 1.3898 0.9512 1.3591 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 -0.015630610 -2750.393145765237 27.78449 -28.26771 -0.48322 -9.44636 8.33158 -1.11478 2.20368 -1.52963 0.67404 1.38945 3.53170