Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 29 Cl F F F O N N N C C C C C C C C C C C C C H H H H H H H H H 1 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 306.6068095999998 AuxInfo=1/0/N:16,15,13,14,18,12,17,9,10,19,11,20,21,1,2,3,4,8,7,6,5/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,18.2,19.2,21.1/rA:30nClFFFO1NN2N2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6;s9;s6s7;s6;s11;s10;s12;s13s15;s8s10;s14;s1s8s18;s5s7;s2s3s4s20;s9;s9;s12;s13;s14;s15;s17;s16;s18;/rC:4.163,3.3926,-.5378;.0692,-4.5327,-1.0847;-.5502,-4.0016,.9054;1.153,-3.0309,.0061;-1.5294,-2.6317,-1.8936;-1.7304,.672,.7362;-1.0815,-1.4057,.0383;2.5704,1.3722,-.1703;-.614,.6633,1.6991;.5853,1.3916,1.1635;-1.9235,-.3875,-.1136;-2.5167,1.7706,.7188;-3.0164,-.2794,-1.0077;.8181,2.7267,1.4768;-3.5636,1.8937,-.1407;-3.8145,.8316,-1.0172;1.5047,.7621,.3343;1.925,3.3737,.9586;2.7582,2.632,.1366;-1.01,-2.4289,-.8065;-.0708,-3.5111,-.2442;-.378,-.3699,1.9318;-.9722,1.1419,2.6089;-2.2656,2.5415,1.4332;-3.216,-1.092,-1.6852;.1424,3.2632,2.1321;-4.1728,2.7846,-.1257;1.3836,-.2821,.0733;-4.6442,.8844,-1.7101;2.1323,4.4086,1.1908; 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 1130 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 788 ENuc 1777.5844035736 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 2.435e-05 Time for diagonalization 0.234 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.126 sec Total time needed 0.362 sec 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 306.6068095999998 AuxInfo=1/0/N:16,15,13,14,18,12,17,9,10,19,11,20,21,1,2,3,4,8,7,6,5/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,18.2,19.2,21.1/rA:30nClFFFO1NN2N2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6;s9;s6s7;s6;s11;s10;s12;s13s15;s8s10;s14;s1s8s18;s5s7;s2s3s4s20;s9;s9;s12;s13;s14;s15;s17;s16;s18;/rC:4.163,3.3926,-.5378;.0692,-4.5327,-1.0847;-.5502,-4.0016,.9054;1.153,-3.0309,.0061;-1.5294,-2.6317,-1.8936;-1.7304,.672,.7362;-1.0815,-1.4057,.0383;2.5704,1.3722,-.1703;-.614,.6633,1.6991;.5853,1.3916,1.1635;-1.9235,-.3875,-.1136;-2.5167,1.7706,.7188;-3.0164,-.2794,-1.0077;.8181,2.7267,1.4768;-3.5636,1.8937,-.1407;-3.8145,.8316,-1.0172;1.5047,.7621,.3343;1.925,3.3737,.9586;2.7582,2.632,.1366;-1.01,-2.4289,-.8065;-.0708,-3.5111,-.2442;-.378,-.3699,1.9318;-.9722,1.1419,2.6089;-2.2656,2.5415,1.4332;-3.216,-1.092,-1.6852;.1424,3.2632,2.1321;-4.1728,2.7846,-.1257;1.3836,-.2821,.0733;-4.6442,.8844,-1.7101;2.1323,4.4086,1.1908; 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" 306.6068095999998 AuxInfo=1/0/N:16,15,13,14,18,12,17,9,10,19,11,20,21,1,2,3,4,8,7,6,5/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,18.2,19.2,21.1/rA:30nClFFFO1NN2N2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s6;s9;s6s7;s6;s11;s10;s12;s13s15;s8s10;s14;s1s8s18;s5s7;s2s3s4s20;s9;s9;s12;s13;s14;s15;s17;s16;s18;/rC:4.163,3.3926,-.5378;.0692,-4.5327,-1.0847;-.5502,-4.0016,.9054;1.153,-3.0309,.0061;-1.5294,-2.6317,-1.8936;-1.7304,.672,.7362;-1.0815,-1.4057,.0383;2.5704,1.3722,-.1703;-.614,.6633,1.6991;.5853,1.3916,1.1635;-1.9235,-.3875,-.1136;-2.5167,1.7706,.7188;-3.0164,-.2794,-1.0077;.8181,2.7267,1.4768;-3.5636,1.8937,-.1407;-3.8145,.8316,-1.0172;1.5047,.7621,.3343;1.925,3.3737,.9586;2.7582,2.632,.1366;-1.01,-2.4289,-.8065;-.0708,-3.5111,-.2442;-.378,-.3699,1.9318;-.9722,1.1419,2.6089;-2.2656,2.5415,1.4332;-3.216,-1.092,-1.6852;.1424,3.2632,2.1321;-4.1728,2.7846,-.1257;1.3836,-.2821,.0733;-4.6442,.8844,-1.7101;2.1323,4.4086,1.1908; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 1722 GEPOL Volume 2032.9824 GEPOL Surface-area 1120.2677 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1500.16607289 1777.58440357 -3277.75047646 -5592.87683553 2315.12635907 -0.03976557 -2995.74461436 1495.57854148 2.00306740 79.999984856990 79.999984856990 159.999969713980 -114.984269295343 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3471 -675.3350 -675.3317 -675.3307 -522.8649 -395.0679 -392.8803 -391.9199 -286.2825 -282.7224 -282.6675 -282.4652 -281.5371 -281.1011 -280.9690 -280.6547 -280.5264 -280.4695 -280.3023 -280.1763 -280.1415 -260.6295 -199.4594 -199.2338 -199.2192 -39.1568 -36.6364 -36.6120 -31.8704 -31.2226 -29.9400 -28.1511 -26.8243 -26.3782 -25.6609 -24.6386 -24.3067 -23.0729 -22.6128 -21.5540 -20.9523 -20.5890 -20.1191 -19.5572 -19.1658 -19.1354 -18.1842 -17.3843 -17.2166 -17.0361 -16.6869 -16.2066 -15.9008 -15.8053 -15.7609 -15.6443 -15.3294 -15.1962 -14.8303 -14.7351 -14.6137 -14.3289 -14.1197 -14.0811 -14.0523 -13.9683 -13.6006 -13.5156 -13.1015 -12.7662 -12.1427 -11.5266 -11.4303 -11.0651 -10.7005 -10.5578 -10.2610 -9.8254 -9.3974 -8.6495 0.0750 0.7253 1.0545 1.1357 3.1159 3.1743 3.6951 3.8211 4.1764 4.4808 4.6679 4.8784 4.9417 5.2724 5.3464 5.4386 5.6243 5.9817 6.0425 6.3204 6.5026 6.5634 6.7205 6.8507 7.0815 7.4181 7.5123 7.8071 7.9151 8.0303 8.1681 8.2286 8.2470 8.5691 8.7292 8.8888 9.0527 9.1701 9.2873 9.3936 9.4664 9.5558 9.6501 9.8130 9.9281 10.0209 10.1869 10.2252 10.4638 10.6146 10.7532 10.9145 11.0132 11.1581 11.1688 11.4238 11.4648 11.5474 11.6499 11.9683 12.1293 12.1877 12.4897 12.6841 12.7363 12.9450 13.2299 13.3275 13.5514 13.6115 13.8009 13.8936 14.1411 14.2689 14.3827 14.5360 14.5936 14.6169 14.7212 15.0219 15.1627 15.3872 15.5430 15.7269 15.8444 16.0606 16.1240 16.1597 16.3374 16.6945 16.8655 16.9329 17.1948 17.3992 17.5633 17.5836 17.8481 17.9757 18.2148 18.5025 18.6686 18.6745 18.9381 19.1019 19.1624 19.3726 19.7336 19.8826 20.0704 20.1936 20.3841 20.6038 20.6411 20.7617 21.0684 21.1043 21.4001 21.6121 21.7093 21.9614 22.0188 22.1142 22.4256 22.4888 22.6923 22.7671 23.0739 23.1766 23.2421 23.3768 23.6845 23.8175 24.0975 24.2237 24.4947 24.6800 24.8547 24.9364 25.1011 25.1271 25.5232 25.7634 25.9733 26.2891 26.3210 26.4922 26.8039 27.2547 27.4883 27.6119 27.7761 28.3934 28.4811 28.7518 28.9977 29.0830 29.2263 29.4433 29.7173 29.9984 30.2544 30.4931 30.6970 30.9366 31.0093 31.0679 31.3664 31.6040 31.8729 32.2768 32.4521 32.5652 32.8884 32.9862 33.2739 33.3507 33.6841 34.0129 34.1605 34.4482 34.6006 34.8616 34.9879 35.1834 35.4310 35.6121 35.7987 36.1839 36.4383 36.8331 37.1708 37.5437 37.6619 37.7745 38.0280 38.1846 38.3835 38.9290 39.1719 39.4279 39.4624 39.8293 40.0490 40.2146 40.2783 40.4920 40.8331 40.9888 41.1727 41.3167 41.5681 41.7978 41.8547 42.2429 42.4922 42.6612 43.1191 43.3952 43.4800 43.8979 44.2325 44.4114 44.4480 44.5442 44.7268 44.9668 45.2880 45.6212 45.7696 45.9280 46.3004 46.5315 46.8434 46.9274 47.0988 47.4587 47.7113 47.8830 48.2595 48.4811 48.6196 48.8439 48.9499 49.6575 49.8732 49.9559 50.0782 50.2837 50.5264 50.7620 51.0077 51.0916 51.2489 51.5214 51.7333 51.9572 52.2298 52.2758 52.5088 52.6356 53.0534 53.1062 53.5651 54.2042 54.2632 54.4270 54.6637 55.2315 55.4447 55.5351 56.0463 56.3101 56.4277 56.8511 56.8772 57.0191 57.6239 57.8261 58.4660 58.6524 58.8114 59.2001 59.3923 59.4810 59.7814 60.1844 60.3866 60.6489 60.8021 61.1646 61.6352 62.3521 62.6505 62.9310 63.0916 63.3505 63.4532 63.8921 63.9030 64.2359 64.4825 64.6910 65.0596 65.4984 65.6836 65.8444 65.8720 66.2063 66.3166 66.6023 66.9260 67.1216 67.2612 67.5102 67.8724 68.0906 68.5593 68.7766 68.8804 69.1934 69.7353 69.8447 70.6421 71.0401 71.3776 71.6144 71.9401 72.2503 72.6444 73.1496 73.6983 74.3699 74.5852 74.7651 75.1989 75.2711 75.3593 75.7538 75.9543 76.0333 76.7198 77.1482 77.4939 77.7408 78.1366 78.2009 78.4905 78.6161 78.8455 79.2625 79.5740 79.7441 79.9122 80.1082 80.2785 80.6334 80.8541 81.0035 81.4079 81.8597 82.0552 82.2052 82.4778 82.6803 82.9143 83.0071 83.2540 83.4672 83.5133 83.6131 83.7084 84.2338 84.4086 84.4892 84.7863 84.8051 85.0919 85.3795 85.4396 85.6034 85.7173 85.9428 86.0744 86.6256 86.8012 86.8645 87.0522 87.1347 87.2357 87.7053 87.7398 87.8958 88.0582 88.1616 88.3617 88.4617 88.6508 88.7002 89.0996 89.2706 89.5824 89.6595 90.1633 90.2275 90.2885 90.4108 90.6541 90.9243 91.0546 91.2460 91.3509 91.8192 91.9162 92.0980 92.2793 92.4220 92.5356 93.0305 93.1192 93.3455 93.3912 93.6153 93.8509 93.9048 94.2010 94.4842 94.7095 94.8610 95.1639 95.4403 95.5971 95.6893 95.8054 95.9955 96.5180 96.8069 97.0010 97.2637 97.4079 97.8063 97.9850 98.1179 98.3808 98.6663 98.7527 98.9355 99.4047 99.8909 100.0985 100.5896 100.8966 101.1898 101.4541 101.7414 101.8762 102.2687 102.3764 102.8126 103.1044 103.8304 103.8617 104.0858 104.3469 104.7743 104.8950 105.1129 105.4701 105.6896 105.8641 105.9252 106.3815 106.7647 106.8560 107.0954 107.3033 107.5370 107.6843 108.0744 108.1465 108.2249 108.5220 108.5797 108.9176 109.0802 109.2076 109.3852 109.5419 109.6947 110.1965 110.3647 110.7782 111.0858 111.2984 111.4812 111.6361 111.7576 112.0445 112.2370 112.7638 113.0042 113.2852 113.6244 113.6670 114.0109 114.4867 114.6117 114.8829 115.1731 115.2649 115.3375 115.6495 116.1824 116.3871 116.5216 116.8457 117.0965 117.3478 117.7441 118.0797 118.2688 118.7475 119.1001 119.2363 120.0861 120.4511 120.6962 121.0479 121.5783 121.8927 121.9649 122.6837 122.8707 123.0695 123.3733 123.5245 124.0692 124.1859 124.8558 125.0868 125.6830 126.1979 126.5417 127.2488 128.0806 128.4237 128.5256 128.5834 128.9224 129.3620 130.2872 130.8299 131.4569 131.6618 131.9860 132.3309 132.4677 133.1537 133.3558 133.7429 134.0503 134.9900 135.1310 135.8101 136.3057 136.5171 137.0943 137.6431 137.6806 138.2925 138.7283 139.1606 139.5591 139.8576 140.2149 140.4874 140.8448 141.3064 141.6568 141.9796 142.3207 142.5254 142.8547 143.1443 143.3259 143.5390 143.7688 144.5047 144.5457 144.8468 145.4538 145.5706 145.6984 146.0287 146.5080 146.6741 146.9748 147.0325 147.6548 147.9741 148.6108 149.5099 150.2404 150.3905 150.7303 150.9606 152.0605 152.1112 152.7446 153.3429 153.6989 154.0288 154.4479 155.3174 155.4879 156.6327 157.7632 158.0594 158.4795 158.9225 159.2632 159.7918 160.0791 161.2665 161.8213 163.3265 163.6063 166.0772 168.6006 168.8189 170.1613 170.8334 171.9332 172.3424 173.6213 177.0904 177.6137 179.9989 181.5295 184.5109 187.5264 188.0034 188.4775 188.6698 188.7512 189.0061 189.0612 189.1785 189.2602 189.3963 190.4855 191.9952 192.5633 193.1135 194.2052 194.6441 196.2383 196.7189 198.2749 202.7551 203.1816 205.6105 206.9546 209.2359 210.0599 221.4996 222.6366 223.2920 226.4843 227.8047 228.5324 228.6849 228.7922 232.7251 233.1783 234.9396 238.9190 240.9919 241.5759 244.1504 245.5902 247.2428 247.6624 250.1593 251.2071 294.7387 296.7099 311.9556 621.2239 623.0251 626.8051 628.9612 632.0307 634.1427 634.6985 638.0520 639.3838 640.9272 641.3192 648.5853 652.3676 707.9316 888.7068 893.6037 906.8193 1197.9436 1556.3517 1559.5864 1561.8536 -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 Cl F F F O N N N C C C C C C C C C C C C C H H H H H H H H H -0.083919 -0.175452 -0.182286 -0.177899 -0.488663 -0.004378 -0.498243 -0.322371 0.026522 -0.051292 0.355017 0.078506 -0.230197 -0.132906 -0.213501 -0.065548 0.016240 -0.160895 0.189334 0.261746 0.493770 0.139382 0.143026 0.162771 0.151445 0.153310 0.165390 0.135254 0.167494 0.148341 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 Cl F F F O N N N C C C C C C C C C C C C C H H H H H H H H H 17.0839 9.1755 9.1823 9.1779 8.4887 7.0044 7.4982 7.3224 5.9735 6.0513 5.6450 5.9215 6.2302 6.1329 6.2135 6.0655 5.9838 6.1609 5.8107 5.7383 5.5062 0.8606 0.8570 0.8372 0.8486 0.8467 0.8346 0.8647 0.8325 0.8517 17.0000 9.0000 9.0000 9.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 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 -0.0839 -0.1755 -0.1823 -0.1779 -0.4887 -0.0044 -0.4982 -0.3224 0.0265 -0.0513 0.3550 0.0785 -0.2302 -0.1329 -0.2135 -0.0655 0.0162 -0.1609 0.1893 0.2617 0.4938 0.1394 0.1430 0.1628 0.1514 0.1533 0.1654 0.1353 0.1675 0.1483 1.2184 1.1339 1.1088 1.1100 2.0000 3.4466 2.8148 3.0589 3.7056 3.6325 3.9333 3.8823 3.9617 4.0055 3.9432 3.9391 4.0352 3.9722 4.1349 4.2272 4.4126 1.0355 0.9964 0.9915 1.0329 1.0001 0.9917 1.0359 0.9863 1.0036 1.2184 1.1339 1.1088 1.1100 2.0000 3.4466 2.8148 3.0589 3.7056 3.6325 3.9333 3.8823 3.9617 4.0055 3.9432 3.9391 4.0352 3.9722 4.1349 4.2272 4.4126 1.0355 0.9964 0.9915 1.0329 1.0001 0.9917 1.0359 0.9863 1.0036 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1199 1.1459 1.1114 1.1101 1.8159 0.8260 1.2349 1.2474 1.2910 1.3704 1.4787 1.4823 0.8713 0.9870 1.0093 1.3672 1.3848 1.2815 1.5468 0.9464 1.5468 0.9666 1.4775 0.9771 1.2883 0.9802 0.9665 0.9855 1.3966 0.9672 0.9777 0 18 1 20 2 20 3 20 4 19 5 8 5 10 5 11 6 10 6 19 7 16 7 18 8 9 8 21 8 22 9 13 9 16 10 12 11 14 11 23 12 15 12 24 13 17 13 25 14 15 14 26 15 28 16 27 17 18 17 29 19 20 -0.013888562 -1500.179961448938 -17.66346 14.71163 -2.95183 18.66630 -14.28457 4.38173 6.35009 -3.72809 2.62201 5.89812 14.99183