Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H 1 1 1 1 2 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-1.899,-1.9407,-.1089;-1.054,.034,1.8036;-3.2315,.5069,-1.8407;-4.1716,.0941,.8748;-.2946,.3791,-1.0567;1.5093,-2.0293,-.7508;1.2879,2.2898,.6388;1.1195,.1536,-.1744;3.085,-.8239,.6685;3.0001,.6308,1.155;4.3431,-1.1239,-.1629;4.1985,1.4954,.7335;1.849,-1.036,-.1675;1.7318,1.1774,.5523;4.6017,-.0133,-1.136;4.5343,1.244,-.7051;-1.5626,-.2222,.1384;-2.8181,.6185,-.1203;3.0291,-1.5227,1.5062;2.8829,.6749,2.2403;4.2406,-2.0883,-.6586;5.1845,-1.2219,.5297;5.0453,1.2292,1.3732;3.9859,2.5459,.9277;4.838,-.2487,-2.1663;4.7124,2.0818,-1.3676;-2.6064,1.6629,.1049; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 991 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 739 ENuc 2173.2311934047 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 1.573e-05 Time for diagonalization 0.206 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.112 sec Total time needed 0.321 sec 17 17 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-1.899,-1.9407,-.1089;-1.054,.034,1.8036;-3.2315,.5069,-1.8407;-4.1716,.0941,.8748;-.2946,.3791,-1.0567;1.5093,-2.0293,-.7508;1.2879,2.2898,.6388;1.1195,.1536,-.1744;3.085,-.8239,.6685;3.0001,.6308,1.155;4.3431,-1.1239,-.1629;4.1985,1.4954,.7335;1.849,-1.036,-.1675;1.7318,1.1774,.5523;4.6017,-.0133,-1.136;4.5343,1.244,-.7051;-1.5626,-.2222,.1384;-2.8181,.6185,-.1203;3.0291,-1.5227,1.5062;2.8829,.6749,2.2403;4.2406,-2.0883,-.6586;5.1845,-1.2219,.5297;5.0453,1.2292,1.3732;3.9859,2.5459,.9277;4.838,-.2487,-2.1663;4.7124,2.0818,-1.3676;-2.6064,1.6629,.1049; 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" 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-1.899,-1.9407,-.1089;-1.054,.034,1.8036;-3.2315,.5069,-1.8407;-4.1716,.0941,.8748;-.2946,.3791,-1.0567;1.5093,-2.0293,-.7508;1.2879,2.2898,.6388;1.1195,.1536,-.1744;3.085,-.8239,.6685;3.0001,.6308,1.155;4.3431,-1.1239,-.1629;4.1985,1.4954,.7335;1.849,-1.036,-.1675;1.7318,1.1774,.5523;4.6017,-.0133,-1.136;4.5343,1.244,-.7051;-1.5626,-.2222,.1384;-2.8181,.6185,-.1203;3.0291,-1.5227,1.5062;2.8829,.6749,2.2403;4.2406,-2.0883,-.6586;5.1845,-1.2219,.5297;5.0453,1.2292,1.3732;3.9859,2.5459,.9277;4.838,-.2487,-2.1663;4.7124,2.0818,-1.3676;-2.6064,1.6629,.1049; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 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 1433 GEPOL Volume 2325.2026 GEPOL Surface-area 1123.8617 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2830.79338146 2173.23119340 -5004.02457486 -8225.87021596 3221.84564110 -0.03013883 -5655.87635536 2825.08297390 2.00202132 87.999983608231 87.999983608231 175.999967216462 -159.723841219142 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2766.0302 -2765.8791 -2765.7446 -2765.7339 -2422.3221 -523.6342 -523.6261 -394.8620 -284.7212 -283.8769 -283.4477 -283.4406 -280.4172 -280.4117 -279.8046 -279.7977 -279.5669 -279.5424 -261.3064 -261.1545 -261.0208 -261.0147 -220.7527 -200.1596 -199.9999 -199.8911 -199.8898 -199.8702 -199.8667 -199.7490 -199.7374 -199.6102 -199.6043 -199.6017 -199.5962 -165.1303 -164.9868 -164.7689 -33.1148 -32.5313 -30.1625 -29.5214 -27.8087 -26.8349 -26.3395 -26.0892 -24.9869 -23.9638 -23.7176 -22.4721 -21.5063 -20.5887 -19.8883 -19.4721 -18.1160 -17.3727 -17.2120 -17.1001 -16.9280 -16.4131 -16.1895 -15.7045 -15.5622 -15.1872 -14.9306 -14.8160 -14.5722 -14.1810 -13.9834 -13.5754 -13.3288 -13.2069 -12.8397 -12.5612 -12.3728 -12.0925 -11.9994 -11.9261 -11.7171 -11.4900 -11.3153 -11.1886 -11.1277 -10.9602 -10.6941 -10.3460 -9.9893 -9.3581 0.8533 1.2481 1.4113 1.5973 2.1596 2.2629 2.6311 3.1068 3.5459 3.5983 4.0499 4.3212 4.4801 4.5507 4.8381 5.0872 5.1467 5.3785 5.7401 6.1909 6.3108 6.3669 6.3892 6.8775 7.0405 7.1770 7.2382 7.3655 7.5871 7.8186 8.0977 8.2637 8.3619 8.5849 8.6237 8.7491 8.8610 9.0878 9.1407 9.2333 9.3394 9.5082 9.5568 9.9592 10.0235 10.2332 10.2812 10.3601 10.4623 10.5273 10.6888 10.9554 11.1268 11.3261 11.4013 11.4418 11.7198 11.8083 11.9782 12.0130 12.0985 12.2988 12.4504 12.6061 12.6876 12.8005 12.8204 12.8767 13.0584 13.2460 13.3633 13.5019 13.6072 13.7268 13.9097 13.9244 14.0816 14.2193 14.2750 14.4107 14.4454 14.6929 14.7648 14.8113 15.2638 15.3503 15.4290 15.5956 15.7027 15.9080 16.0234 16.2638 16.3746 16.7868 16.9188 17.1601 17.4860 17.7589 18.1540 18.2397 18.6277 18.7607 18.8167 18.9494 19.0686 19.2650 19.3984 19.8511 19.9187 19.9895 20.2329 20.5006 20.6308 21.0657 21.0725 21.3866 21.4379 21.6759 21.8180 22.2078 22.2985 22.5766 22.8148 23.3586 23.5108 23.6360 23.7764 23.9284 24.4644 24.8594 24.9676 24.9702 25.2579 25.5043 25.8333 26.0894 26.2116 26.6059 26.8466 27.0323 27.5429 27.7487 27.9900 28.1914 28.2958 28.6756 29.0257 29.2372 29.3021 29.4914 29.5458 29.8538 30.2377 30.4759 30.5717 30.7983 31.0750 31.2194 31.3376 31.4233 31.7098 31.8801 31.9663 32.3494 32.5165 32.6883 32.8697 32.9399 33.2883 33.5171 33.9154 34.0890 34.2496 34.3653 34.6632 35.0379 35.2893 35.5245 35.9246 36.1409 36.8170 36.8699 36.9419 36.9642 37.1657 38.1089 38.2634 38.3915 38.6375 38.8537 39.2091 39.3396 39.5022 39.9669 40.3176 40.4458 40.6595 40.8549 41.2096 41.5860 42.1758 42.2443 42.4412 42.6381 42.8689 43.2568 43.4779 43.7819 43.9859 44.1923 44.3618 44.8643 44.9273 45.2910 45.5751 45.6235 45.9158 46.2597 46.4967 46.7780 47.0378 47.2184 47.5268 47.8219 48.2862 48.6196 48.6659 48.7467 48.8866 49.3371 49.4634 49.6220 49.8602 49.9815 50.2401 50.3529 50.4621 50.6832 50.8511 50.8808 51.2283 51.4384 51.7339 51.7442 51.8627 52.0239 52.2083 52.4101 52.5645 52.8234 52.9425 53.0946 53.5248 53.6739 53.6963 53.9179 54.0948 54.3614 54.3983 54.6810 54.8194 55.0745 55.4481 55.8110 55.9559 56.3625 56.4641 56.7208 56.9398 57.0688 57.3868 57.8452 57.9245 58.1689 58.4525 58.6713 58.6970 58.8608 58.9322 59.1190 59.1967 59.2765 59.3859 59.6743 59.9021 60.1452 60.3057 60.3640 60.5558 60.9021 61.1462 61.4421 61.6287 61.7454 62.1602 62.3708 62.5395 62.6760 62.8193 63.2866 63.4443 63.6454 63.6821 64.1047 64.3952 64.6201 64.8889 65.0410 65.2955 65.5398 65.6595 66.0132 66.1270 66.2537 66.4164 66.5553 66.6453 66.7489 67.2612 67.6102 67.8950 68.7197 69.0048 69.2583 69.3118 69.8938 70.3600 70.6555 70.8315 71.0749 71.4411 71.6879 72.7214 72.8693 73.1524 73.8043 73.8551 73.9997 74.8269 75.0854 75.5411 75.8353 76.0415 76.7602 77.0737 77.2099 77.8809 77.9244 78.4312 78.4449 78.7758 79.0021 79.2272 79.5656 79.6251 80.3588 80.8393 80.9812 81.1600 81.2738 81.6757 81.8815 81.9991 82.3574 82.6463 82.8507 83.2130 83.3276 83.7023 84.4533 84.6164 84.8785 85.4284 85.5213 85.8444 86.2240 86.3728 86.6225 86.8070 87.2505 87.5700 87.5931 88.0164 88.5561 88.5767 89.0178 89.1072 89.4122 89.5713 90.1614 90.2326 90.5645 90.7453 90.7931 91.4507 91.6028 91.7221 92.0936 92.1965 92.7325 92.8766 93.0265 93.1721 93.2568 93.4947 93.5916 93.7275 94.0577 94.2635 94.3730 94.8545 95.2600 95.9529 96.0983 96.1091 96.2231 96.3815 96.6819 96.8808 97.5739 97.6931 97.7723 98.1120 98.4759 98.7981 98.8216 99.2042 99.5620 99.8144 99.9341 100.7396 100.8023 101.5384 101.6906 102.0160 102.1450 102.4843 102.6884 103.2043 103.3499 104.0777 104.1221 104.3196 104.3721 104.5147 105.1152 105.6749 105.8810 106.2690 106.7220 107.3459 107.6927 107.8993 108.3266 108.5049 108.6890 109.0662 109.2623 109.4080 109.5380 109.9975 110.3900 110.5197 111.0667 111.5091 111.5823 111.9649 112.1523 112.3805 112.8058 112.8524 113.1466 113.4023 113.7951 114.1016 114.1615 114.4746 114.6436 115.0887 116.3278 116.3986 116.9847 117.2112 117.6586 117.7917 118.0783 118.1130 118.2976 118.7479 119.4387 120.1322 120.3489 120.9574 121.0377 121.4792 121.8098 121.9266 122.8006 123.1616 123.4499 123.6358 123.7335 124.0745 124.6983 126.2335 126.7998 127.2003 127.3825 127.7792 127.9203 129.1834 129.8892 130.0820 130.1059 130.6191 131.2507 132.0438 132.3747 132.6801 133.5357 133.6974 133.9036 135.0739 135.1333 135.6566 135.9159 136.0630 136.3663 136.6051 137.2351 137.4561 137.7331 138.3451 139.0820 139.2057 139.8457 140.3075 140.4816 140.5871 141.1846 141.7634 142.6219 143.4124 143.6273 144.4629 144.5380 145.3343 145.3797 145.8245 146.5569 146.6378 147.5742 147.9502 148.7740 149.5285 149.7901 150.7915 151.2817 151.3974 152.2367 152.5781 153.0331 153.8276 155.1367 155.1624 156.1062 157.1711 157.6038 157.8376 158.1573 160.3212 160.5408 161.3025 162.3818 162.9106 165.7073 171.1880 171.8182 172.1240 175.7186 176.0706 177.2361 179.0798 180.6838 180.8292 185.6257 186.9576 187.6155 188.4784 188.7308 189.0993 190.3495 190.8341 194.3606 194.9897 195.8564 196.6692 202.7239 220.7741 221.3444 221.5400 221.6933 222.2022 222.7791 223.0835 223.8489 224.1828 224.6450 224.7456 225.1720 225.2853 225.7003 226.2083 227.0009 227.4850 227.9194 228.4892 229.1805 248.2201 255.8240 261.5792 294.6962 294.9246 295.4260 295.8512 296.2714 296.7351 297.7853 298.5193 309.3751 310.0049 310.4833 313.7314 543.4271 600.6917 614.2485 621.4688 630.5039 635.4369 635.7105 638.5788 641.4794 645.7280 647.4118 690.6755 694.0731 704.0829 705.2888 893.3517 1199.0905 1199.6001 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H -0.048283 -0.041642 -0.068276 -0.062295 0.054601 -0.413216 -0.411035 -0.091289 0.060803 0.089627 -0.095146 -0.098893 0.225798 0.190208 -0.221446 -0.216185 0.077718 -0.019161 0.105735 0.105725 0.096606 0.103863 0.103125 0.095995 0.145974 0.146407 0.184683 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H 17.0483 17.0416 17.0683 17.0623 15.9454 8.4132 8.4110 7.0913 5.9392 5.9104 6.0951 6.0989 5.7742 5.8098 6.2214 6.2162 5.9223 6.0192 0.8943 0.8943 0.9034 0.8961 0.8969 0.9040 0.8540 0.8536 0.8153 17.0000 17.0000 17.0000 17.0000 16.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0483 -0.0416 -0.0683 -0.0623 0.0546 -0.4132 -0.4110 -0.0913 0.0608 0.0896 -0.0951 -0.0989 0.2258 0.1902 -0.2214 -0.2162 0.0777 -0.0192 0.1057 0.1057 0.0966 0.1039 0.1031 0.0960 0.1460 0.1464 0.1847 1.2605 1.2726 1.2305 1.2280 2.3029 2.0949 2.0916 3.1080 3.8743 3.8378 3.9501 3.9582 4.1855 4.1964 3.8279 3.8221 4.3133 4.2493 1.0237 1.0240 1.0215 1.0035 1.0041 1.0220 0.9959 0.9957 1.0031 1.2605 1.2726 1.2305 1.2280 2.3029 2.0949 2.0916 3.1080 3.8743 3.8378 3.9501 3.9582 4.1855 4.1964 3.8279 3.8221 4.3133 4.2493 1.0237 1.0240 1.0215 1.0035 1.0041 1.0220 0.9959 0.9957 1.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1391 1.1056 1.0796 1.1229 1.0067 1.0020 2.0199 2.0268 1.0540 1.0497 0.9795 0.9094 0.9521 0.9534 0.9144 0.9440 0.9466 0.9610 1.0021 0.9854 0.9619 0.9858 1.0024 1.8416 0.9882 0.9881 0.9585 0.9722 0 16 1 16 2 17 3 17 4 7 4 16 5 12 6 13 7 12 7 13 8 9 8 10 8 12 8 18 9 11 9 13 9 19 10 14 10 20 10 21 11 15 11 22 11 23 14 15 14 24 15 25 16 17 17 26 -0.015311429 -2830.808692884907 43.41020 -41.44349 1.96671 4.67856 -4.26786 0.41070 1.37015 -0.20838 1.16176 2.32084 5.89911