Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 32 Cl Cl S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H 1 1 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-1.2293,3.0913,-.9529;-5.3644,-.0895,.3221;1.8782,-1.6247,-1.2946;1.4584,-.3569,1.8767;1.6278,-.0226,-.0065;.3451,.695,-.7247;2.7725,.9866,-.4571;2.9428,-2.7429,-.3035;2.1444,-3.7748,.4722;3.0622,-4.6944,1.2656;-.9645,.4572,-.4407;3.2923,2.0236,.4062;-1.8394,1.5366,-.5327;-1.4652,-.7919,-.1045;2.3415,3.1843,.5607;-3.1952,1.3754,-.304;-2.8182,-.9642,.1357;-3.6726,.12,.0341;3.5812,-2.1459,.3481;3.5945,-3.2205,-1.0367;1.453,-3.2681,1.1475;1.5398,-4.3615,-.2229;2.4841,-5.4372,1.8162;3.7531,-5.2318,.6136;3.6559,-4.1355,1.991;3.5472,1.5906,1.3754;4.2166,2.3363,-.0759;-.8112,-1.6514,-.0439;2.0627,3.6078,-.4037;1.4357,2.9056,1.0989;2.8387,3.9646,1.1381;-3.8624,2.2225,-.3852;-3.1933,-1.9442,.3957; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 823 ENuc 2107.8208265536 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 7.689e-06 Time for diagonalization 0.272 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.142 sec Total time needed 0.417 sec 17 17 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-1.2293,3.0913,-.9529;-5.3644,-.0895,.3221;1.8782,-1.6247,-1.2946;1.4584,-.3569,1.8767;1.6278,-.0226,-.0065;.3451,.695,-.7247;2.7725,.9866,-.4571;2.9428,-2.7429,-.3035;2.1444,-3.7748,.4722;3.0622,-4.6944,1.2656;-.9645,.4572,-.4407;3.2923,2.0236,.4062;-1.8394,1.5366,-.5327;-1.4652,-.7919,-.1045;2.3415,3.1843,.5607;-3.1952,1.3754,-.304;-2.8182,-.9642,.1357;-3.6726,.12,.0341;3.5812,-2.1459,.3481;3.5945,-3.2205,-1.0367;1.453,-3.2681,1.1475;1.5398,-4.3615,-.2229;2.4841,-5.4372,1.8162;3.7531,-5.2318,.6136;3.6559,-4.1355,1.991;3.5472,1.5906,1.3754;4.2166,2.3363,-.0759;-.8112,-1.6514,-.0439;2.0627,3.6078,-.4037;1.4357,2.9056,1.0989;2.8387,3.9646,1.1381;-3.8624,2.2225,-.3852;-3.1933,-1.9442,.3957; 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" 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-1.2293,3.0913,-.9529;-5.3644,-.0895,.3221;1.8782,-1.6247,-1.2946;1.4584,-.3569,1.8767;1.6278,-.0226,-.0065;.3451,.695,-.7247;2.7725,.9866,-.4571;2.9428,-2.7429,-.3035;2.1444,-3.7748,.4722;3.0622,-4.6944,1.2656;-.9645,.4572,-.4407;3.2923,2.0236,.4062;-1.8394,1.5366,-.5327;-1.4652,-.7919,-.1045;2.3415,3.1843,.5607;-3.1952,1.3754,-.304;-2.8182,-.9642,.1357;-3.6726,.12,.0341;3.5812,-2.1459,.3481;3.5945,-3.2205,-1.0367;1.453,-3.2681,1.1475;1.5398,-4.3615,-.2229;2.4841,-5.4372,1.8162;3.7531,-5.2318,.6136;3.6559,-4.1355,1.991;3.5472,1.5906,1.3754;4.2166,2.3363,-.0759;-.8112,-1.6514,-.0439;2.0627,3.6078,-.4037;1.4357,2.9056,1.0989;2.8387,3.9646,1.1381;-3.8624,2.2225,-.3852;-3.1933,-1.9442,.3957; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O C H 2.3800 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 1867 GEPOL Volume 2553.9679 GEPOL Surface-area 1305.7577 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -2637.00980344 2107.82082655 -4744.83063000 -7827.67225655 3082.84162655 -0.01435512 -5268.01657578 2631.00677233 2.00228165 89.000041228002 89.000041228002 178.000082456004 -154.150944961439 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4876 -2765.3928 -2420.8212 -2419.5765 -2103.3647 -525.0358 -524.5133 -282.1902 -281.8028 -281.6932 -281.2252 -280.6030 -280.4246 -280.2832 -280.2672 -279.5204 -279.2708 -279.1550 -260.7555 -260.6645 -219.3700 -218.1604 -199.5961 -199.4998 -199.3560 -199.3419 -199.2638 -199.2565 -184.6310 -163.6778 -163.5897 -163.4574 -162.4688 -162.3160 -162.3050 -134.3806 -134.3460 -134.3146 -33.2776 -32.0011 -28.1842 -27.2409 -25.9597 -25.6152 -24.5350 -23.8404 -23.6473 -23.2893 -22.8633 -21.3044 -20.5489 -20.4815 -19.7499 -19.0428 -18.6290 -17.4118 -17.0136 -16.4603 -16.3390 -15.8583 -15.6465 -15.2783 -15.1837 -14.7778 -14.7361 -14.4124 -14.1177 -14.0042 -13.6439 -13.5913 -13.4983 -13.1196 -13.0039 -12.7471 -12.5411 -12.0910 -11.9793 -11.6781 -11.6085 -11.5045 -11.4782 -11.3575 -11.2740 -11.2307 -9.9228 -9.7134 -9.4635 -9.1210 -8.8910 1.0860 1.2762 1.6721 2.3954 2.6766 3.0110 3.2521 3.6127 3.7628 3.9637 4.1137 4.1760 4.3767 4.5229 4.5766 4.7298 5.1286 5.1904 5.3132 5.4876 5.6210 5.7275 5.8560 5.9290 6.0312 6.0567 6.2873 6.3899 6.5297 6.7250 7.0798 7.1215 7.4851 7.5692 7.6791 7.7728 7.9542 8.0463 8.1522 8.2475 8.3570 8.4877 8.6166 8.8331 8.9511 9.0109 9.0836 9.2454 9.3641 9.4112 9.6224 9.7205 9.8396 9.9857 10.3665 10.3964 10.5978 10.7727 10.9816 11.0703 11.2838 11.3792 11.5654 11.6595 11.8108 11.9144 12.0251 12.0497 12.1959 12.3893 12.5153 12.6010 12.8889 12.9439 13.0598 13.3140 13.3557 13.4570 13.5656 13.7035 13.8656 14.0655 14.1461 14.2804 14.3610 14.4186 14.5402 14.6307 14.7381 14.7945 14.8916 14.9572 15.0419 15.1727 15.2646 15.5272 15.5932 15.6580 15.7028 15.7710 16.0424 16.3994 16.5169 16.6764 16.7690 17.0129 17.0988 17.2163 17.3991 17.4653 17.5713 18.0185 18.0500 18.1889 18.4012 18.5527 18.7673 18.9560 19.3678 19.4834 19.5310 19.8300 19.9252 20.1527 20.2922 20.6900 20.8132 20.8351 21.0194 21.3853 21.5849 21.6871 21.7607 21.9866 22.1373 22.3655 22.4567 22.6857 23.0083 23.2731 23.2877 23.5111 23.6245 23.8590 24.1320 24.4310 24.7988 24.8615 24.9399 25.2198 25.4877 25.6036 25.7352 25.8188 25.9769 26.0516 26.2926 26.6048 26.9195 27.3643 27.4248 27.6737 27.7758 28.0266 28.0814 28.3568 28.6356 28.6474 28.8104 29.0538 29.2605 29.3070 29.6826 29.9743 30.0484 30.2322 30.3206 30.5971 30.7179 30.9656 31.0963 31.2341 31.6283 31.7211 31.9698 32.1242 32.4858 32.6155 32.7013 32.9353 33.2347 33.3960 33.5689 33.9191 34.0464 34.3845 34.5261 34.6905 34.9500 35.0076 35.2522 35.5406 35.7274 35.8084 35.9358 36.4317 36.5976 36.7745 36.8418 37.2338 37.4085 37.6274 37.7628 37.8433 38.1655 38.5581 38.7607 38.8117 39.0030 39.2274 39.4670 39.5628 39.9086 40.2067 40.6948 40.7374 40.8569 41.0997 41.2725 41.3509 41.5696 41.6517 41.7860 42.0778 42.1089 42.2452 42.4680 42.6749 42.7498 42.8690 43.0168 43.1616 43.4217 43.4628 43.5662 43.8787 43.9612 44.1759 44.2506 44.4410 44.8281 44.8869 45.0374 45.3248 45.5278 45.5833 45.7141 45.8395 46.0171 46.1683 46.3628 46.4968 46.7605 47.0404 47.1349 47.2698 47.3795 47.8884 47.9685 48.1355 48.2376 48.4584 48.6596 48.7506 49.0317 49.3510 49.5664 49.8524 50.0872 50.2611 50.7597 50.9988 51.1896 51.4493 51.6239 51.7496 51.8977 52.0172 52.1833 52.2796 52.5639 52.6497 52.8652 53.0163 53.3652 53.6059 53.7182 54.0427 54.4588 54.7589 54.9118 55.1618 55.3287 55.6186 55.7307 56.1234 56.4911 56.6416 57.1596 57.3176 57.4006 57.6524 57.8528 57.9829 58.0566 58.3316 58.4427 58.5621 59.0755 59.1501 59.3804 59.5409 59.6099 59.7791 59.9497 60.1693 60.3466 60.4448 60.7160 61.2785 61.3355 61.6081 62.1190 62.3701 62.6686 62.8314 63.1308 63.1636 63.5000 63.7054 64.1457 64.5358 64.5783 65.1271 65.1709 65.3725 65.5097 65.5413 65.7723 65.9570 65.9849 66.5176 66.6361 66.9581 67.1697 67.8522 68.0308 68.5014 68.7505 69.2542 69.4218 69.9346 70.6364 70.7516 71.1301 71.4179 71.5363 71.7459 71.8513 72.3510 72.5498 73.2005 73.5090 73.7423 73.8871 74.1430 74.7604 75.1202 75.3271 75.9506 75.9593 76.2137 76.4483 76.6494 76.7677 77.1244 77.8809 78.2586 78.5858 78.9668 79.1939 79.2794 79.5797 79.6808 79.7956 80.0578 80.1785 80.5984 80.8738 80.9285 81.0525 81.1578 81.2702 81.4727 81.5646 81.7965 81.9297 82.4891 82.9091 82.9815 83.1431 83.3248 83.5123 83.5657 83.7221 83.9816 84.0834 84.2863 84.6121 84.7580 84.9930 85.4057 85.5708 85.7894 85.9757 86.3602 86.5235 86.6750 86.8985 87.1979 87.2554 87.6326 87.7926 87.9874 88.2044 88.3081 88.5636 88.6204 88.8328 89.0504 89.4158 89.5224 89.7341 89.7958 89.8995 90.0711 90.2889 90.4173 90.6644 90.8889 91.2254 91.3376 91.8319 91.9775 92.2506 92.6748 92.8698 93.3362 93.5270 93.7084 94.2567 94.4761 94.5702 94.6336 94.7358 95.3112 95.7870 96.1938 96.3842 96.8855 96.9519 97.2504 97.3061 97.6116 97.6766 97.8264 98.1594 98.2814 98.5348 99.0259 99.2113 99.4845 99.7420 99.8947 100.2456 100.2931 100.3453 100.8354 101.3797 101.8594 102.0098 102.2419 102.4403 102.7372 102.8757 103.3536 103.8268 103.9222 104.0605 104.4321 105.1024 105.3283 105.4412 105.5269 106.0127 106.2788 106.4676 106.6947 106.9423 107.2072 107.4429 107.5017 107.8454 108.0350 108.1784 108.3864 108.8737 109.0635 109.2857 109.7856 109.8531 109.9772 110.2283 110.3695 111.0304 111.1927 111.6779 111.8694 111.9334 112.1727 112.5411 112.7455 112.8571 113.0966 113.6392 113.8441 113.9930 114.1883 114.2890 114.4989 114.5721 114.8605 114.9523 115.3524 115.4250 115.8677 116.3695 116.5700 116.8031 116.8171 117.2707 117.5421 118.1325 118.3670 118.6008 118.9937 119.0961 119.3064 119.6942 119.7857 120.1060 120.1931 120.6073 120.7829 121.2754 121.4342 121.5462 121.7419 122.4797 122.7624 122.9746 123.2491 123.9982 125.6298 126.1195 126.2246 126.4759 126.6146 127.1165 127.1927 127.8797 128.4002 128.8775 129.5216 129.6882 129.9482 130.1025 130.8841 131.4743 131.8659 132.4583 132.6963 133.2246 133.2863 133.7040 133.9699 134.2622 134.3149 134.4072 134.9311 135.0307 135.2804 135.7456 136.8870 137.2328 137.4952 137.8597 138.1561 138.5779 141.2800 141.3268 141.8641 142.1881 142.3900 142.6403 143.1480 143.4149 143.8022 143.9039 144.9733 145.2802 146.0329 146.3053 147.1824 147.4776 147.5029 147.7321 148.4041 148.5092 148.5608 148.6430 148.9457 149.0681 149.7076 149.9324 150.7023 151.2749 151.7805 152.0637 152.2511 152.6378 152.7527 153.3057 153.6226 153.8569 154.2549 154.4849 154.7909 155.1918 155.7719 156.3389 156.8303 156.9457 157.5384 158.0242 158.1219 158.4601 159.4926 159.9615 161.2081 162.2715 163.0590 165.7834 166.2194 167.6565 169.6834 170.2846 171.6908 174.7575 177.2467 181.4255 182.4379 183.3853 184.9384 185.7370 187.3619 187.5145 187.8056 188.5616 188.8548 189.1437 189.9487 190.6778 191.0682 191.5006 192.1190 195.1176 197.2933 198.4608 199.7495 201.2256 211.1197 218.8718 221.5101 222.1117 222.8264 223.3301 223.3772 223.6085 227.2928 227.8109 228.9128 229.0469 230.2903 246.9452 247.7310 248.7539 256.2636 258.7366 262.1570 294.7958 295.2810 297.3263 298.6385 312.1350 313.0423 431.2849 523.0074 529.8626 609.5126 622.5619 630.3271 631.1511 633.4536 634.8037 636.1660 639.6328 645.9103 646.6583 649.7449 712.4274 715.0770 1203.3904 1207.5123 -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 32 Cl Cl S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.067043 -0.084818 -0.155484 -0.415711 0.628092 -0.329901 -0.339285 -0.081498 -0.102208 -0.261764 0.231120 0.033598 0.019107 -0.133143 -0.238447 -0.108370 -0.170653 0.072260 0.108795 0.130650 0.063837 0.070566 0.093431 0.083963 0.083513 0.095909 0.111234 0.128824 0.087563 0.073119 0.100788 0.127934 0.144024 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 Cl Cl S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H 17.0670 17.0848 16.1555 16.4157 14.3719 8.3299 8.3393 6.0815 6.1022 6.2618 5.7689 5.9664 5.9809 6.1331 6.2384 6.1084 6.1707 5.9277 0.8912 0.8694 0.9362 0.9294 0.9066 0.9160 0.9165 0.9041 0.8888 0.8712 0.9124 0.9269 0.8992 0.8721 0.8560 17.0000 17.0000 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 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 -0.0670 -0.0848 -0.1555 -0.4157 0.6281 -0.3299 -0.3393 -0.0815 -0.1022 -0.2618 0.2311 0.0336 0.0191 -0.1331 -0.2384 -0.1084 -0.1707 0.0723 0.1088 0.1306 0.0638 0.0706 0.0934 0.0840 0.0835 0.0959 0.1112 0.1288 0.0876 0.0731 0.1008 0.1279 0.1440 1.2447 1.2164 2.2959 2.0176 5.3846 2.1400 2.1231 3.8505 3.8862 3.9512 3.8020 3.8514 3.9506 3.9464 3.8951 4.0168 4.0747 3.8730 1.0258 1.0070 1.0257 1.0126 1.0040 1.0017 1.0025 1.0101 0.9913 1.0120 1.0077 1.0219 1.0108 1.0171 1.0050 1.2447 1.2164 2.2959 2.0176 5.3846 2.1400 2.1231 3.8505 3.8862 3.9512 3.8020 3.8514 3.9506 3.9464 3.8951 4.0168 4.0747 3.8730 1.0258 1.0070 1.0257 1.0126 1.0040 1.0017 1.0025 1.0101 0.9913 1.0120 1.0077 1.0219 1.0108 1.0171 1.0050 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0933 1.0070 1.1630 0.9219 1.8011 1.0420 1.2235 1.0205 0.8601 0.9427 0.9834 0.9754 0.9423 0.9973 0.9971 0.9949 0.9949 0.9922 1.3274 1.3453 0.9568 0.9953 0.9769 1.4028 1.4657 0.9646 0.9875 0.9818 0.9826 1.3842 0.9681 1.3916 0.9745 0 12 1 17 2 4 2 7 3 4 4 5 4 6 5 10 6 11 7 8 7 18 7 19 8 9 8 20 8 21 9 22 9 23 9 24 10 12 10 13 11 14 11 25 11 26 12 15 13 16 13 27 14 28 14 29 14 30 15 17 15 31 16 17 16 32 -0.017629520 -2637.027432964699 32.07743 -30.78514 1.29229 -17.87047 17.18053 -0.68994 8.11639 -8.16472 -0.04833 1.46573 3.72559