Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 33 34 35 36 Cl N N N N C C C C 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 H H 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1169 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 869 ENuc 1606.2282631093 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.817e-06 Time for diagonalization 0.292 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.228 sec Total time needed 0.523 sec 17 7 7 7 7 6 6 6 6 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 1 1 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl N C H 2.3800 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! ( 0.3s) GEPOL surface points 1480 GEPOL Volume 2257.1077 GEPOL Surface-area 1152.1604 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1261.10567940 1606.22826311 -2867.33394251 -4909.03334886 2041.69940635 -0.03028022 -2518.04972846 1256.94404906 2.00331091 75.999906660291 75.999906660291 151.999813320582 -100.365279912643 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.3832 -395.0663 -393.2924 -392.8297 -392.4238 -281.6709 -281.5875 -281.5333 -281.3471 -281.1760 -280.9542 -280.5652 -280.1330 -280.1251 -280.1154 -280.1092 -279.8938 -279.3910 -279.2704 -278.9979 -260.6845 -199.5179 -199.2901 -199.2815 -33.2403 -28.6685 -28.2199 -27.8346 -26.9708 -26.3702 -25.6373 -24.6487 -24.0331 -23.1856 -23.0013 -21.8100 -20.5357 -20.2796 -19.9668 -19.4007 -19.3159 -18.7588 -18.0814 -17.3905 -16.7781 -16.2840 -15.7362 -15.5986 -15.4475 -15.3212 -14.8662 -14.6919 -14.5017 -14.3395 -14.0455 -13.9472 -13.7985 -13.6139 -13.3011 -12.9836 -12.7301 -12.4765 -12.2940 -12.1015 -12.0087 -11.9977 -11.8233 -11.5055 -11.3085 -11.2516 -11.2121 -10.7585 -10.7047 -9.9783 -9.7536 -9.1328 1.1593 1.3008 2.1029 2.5744 2.7901 2.9874 3.2994 3.4622 3.7193 3.9130 4.0532 4.5054 4.7063 4.7760 4.8522 4.9803 5.0811 5.1621 5.4305 5.4833 5.5418 5.6725 5.8193 5.9141 5.9705 6.2003 6.4112 6.6280 6.7417 6.8311 6.9960 7.0281 7.2906 7.4549 7.6950 7.8516 7.9204 8.1342 8.2512 8.4619 8.5426 8.5841 8.6592 8.8609 9.0409 9.1513 9.2045 9.3462 9.4205 9.5711 9.8040 9.8143 10.0605 10.1498 10.2893 10.4740 10.6234 10.7458 10.9355 10.9574 11.2989 11.5059 11.6099 11.7050 11.7807 11.9283 12.0509 12.1635 12.2916 12.5285 12.6514 12.7495 12.7958 12.9455 13.0077 13.1748 13.2204 13.3843 13.4301 13.5458 13.6313 13.8392 13.9015 14.0073 14.1236 14.3508 14.4652 14.6425 14.7392 14.8309 14.8756 14.9395 15.0485 15.1667 15.2832 15.3449 15.5724 15.6413 15.7571 15.8324 15.9482 16.0539 16.2293 16.2640 16.5168 16.6485 16.8334 17.0948 17.2656 17.4056 17.4523 17.5191 17.6185 17.9844 18.0646 18.1629 18.3610 18.4832 18.6344 18.7980 18.9241 19.1850 19.3039 19.4566 19.8261 20.0544 20.2028 20.2779 20.3979 20.6008 20.8574 21.0279 21.1557 21.2760 21.4670 21.7043 22.0678 22.2983 22.3882 22.6077 22.6270 22.6636 23.0682 23.1048 23.3117 23.5892 23.6455 23.8323 23.9434 24.2266 24.3657 24.5105 24.8708 24.9350 25.1502 25.3818 25.5366 25.8724 26.0591 26.0932 26.3947 26.7010 26.9093 27.0134 27.3591 27.5402 27.6489 27.7126 28.0404 28.2226 28.5959 28.7113 28.7814 29.0057 29.1205 29.1808 29.2900 29.6219 29.7339 29.9319 30.1450 30.2541 30.6024 30.6571 30.8759 31.0030 31.2812 31.4798 31.9073 32.0062 32.1558 32.2413 32.4324 32.5999 32.7547 32.8797 33.1297 33.2737 33.3725 33.6038 33.9055 34.1426 34.2149 34.5651 34.6840 34.9835 35.2021 35.4185 35.5085 35.6701 35.9377 36.1306 36.3671 36.5300 36.5724 37.0254 37.1317 37.2133 37.3510 37.5870 37.6931 37.8905 38.0144 38.3042 38.5012 38.6036 38.6871 39.1177 39.2044 39.4281 39.5787 39.7646 39.8119 40.1948 40.2027 40.3912 40.4971 40.6789 41.1076 41.3073 41.3981 41.5730 41.6563 41.7333 41.9576 42.0894 42.3680 42.4815 42.6407 42.7743 42.8304 42.9867 43.2272 43.2684 43.4173 43.5806 43.7402 43.8131 44.1048 44.2107 44.2612 44.4319 44.7259 44.7354 44.9319 44.9710 45.1165 45.4711 45.6506 45.8767 46.1491 46.5341 46.6604 46.6981 46.8915 47.1245 47.2877 47.5610 47.7565 48.0162 48.1165 48.2650 48.5234 48.5977 48.9301 49.1897 49.4794 49.8078 49.8946 50.1914 50.3229 50.5410 50.8179 51.0475 51.3319 51.5165 51.6785 51.8204 51.9569 52.3304 52.5213 52.5721 52.9066 52.9800 53.3006 53.6962 53.8930 54.1003 54.5611 54.9190 55.1504 55.6250 55.8578 55.9796 56.2977 56.8783 57.3237 57.5594 57.8827 58.0343 58.1206 58.5822 58.7667 58.8398 59.0087 59.3628 59.5718 59.8457 60.1482 60.2462 60.3889 60.7510 60.8963 61.1084 61.7178 61.8749 62.3466 62.4998 62.8457 62.9162 63.2927 63.7605 64.3772 64.5091 64.6250 65.0579 65.1281 65.4736 65.7127 65.9953 66.1620 66.2478 66.9796 67.0800 67.2431 67.4276 67.9618 68.1273 68.4077 68.7526 69.2204 69.4955 70.0341 70.2844 70.8676 71.2621 71.5024 71.5131 72.0228 72.3019 72.5669 72.7140 72.9855 73.2998 73.3688 73.6903 73.8033 74.1567 74.4972 74.6143 75.0675 75.6742 75.8343 75.8643 76.4253 76.7101 76.8392 77.1925 77.5008 77.6024 78.0869 78.2282 78.3553 78.7002 78.8899 79.0680 79.2010 79.4142 79.5079 79.6925 79.8692 80.1733 80.2678 80.5097 80.6929 80.7942 80.9834 81.1954 81.3681 81.4827 81.6115 81.7255 81.9042 82.0058 82.2363 82.2917 82.4626 82.7093 82.8788 83.0851 83.2775 83.4497 83.5627 83.6386 84.0196 84.3966 84.4627 84.8153 84.8850 84.9588 85.1219 85.1760 85.5896 85.6315 85.7930 86.2150 86.4003 86.6274 86.7688 86.9391 86.9912 87.1389 87.2895 87.3948 87.6581 87.8119 88.1349 88.2744 88.4030 88.6575 88.6993 88.9363 89.0612 89.3563 89.5622 89.6194 89.8256 89.9244 90.0271 90.2718 90.4199 90.5049 90.6087 90.8010 90.8756 90.9888 91.2033 91.4289 91.4948 91.5855 91.7774 92.0375 92.3079 92.4372 92.6163 92.9026 93.0095 93.0556 93.2631 93.5319 93.8185 93.8780 94.1198 94.2526 94.4702 94.7002 94.7576 95.0259 95.4219 95.6080 95.8653 95.9296 96.1396 96.2219 96.4378 97.0616 97.2749 97.5486 97.9802 98.1098 98.3189 98.6169 98.7203 98.8327 98.9686 99.0922 99.2803 99.6573 99.7538 100.1050 100.2400 100.5320 100.7151 100.7512 100.8943 101.2696 101.5380 101.6604 101.8592 102.0944 102.4308 102.8217 102.9723 103.2613 103.3053 103.5882 103.7463 104.1271 104.1673 104.3861 104.6244 104.9335 105.2858 105.4641 105.5816 105.7479 106.0964 106.2645 106.3923 106.6684 106.7777 107.0416 107.0754 107.2789 107.3960 107.6243 107.9726 108.0598 108.2675 108.4716 108.5117 108.7222 108.9276 109.2128 109.3764 109.6394 109.7081 109.8022 109.9064 110.0721 110.2282 110.4799 110.7095 110.8105 110.9398 111.1753 111.4533 111.7168 112.0020 112.0639 112.4157 112.5722 112.7467 112.8267 112.9959 113.1997 113.4288 113.9475 114.1171 114.1798 114.4316 114.5248 114.6750 114.9172 115.0380 115.1595 115.6330 115.7181 115.8369 116.0730 116.3362 116.6377 116.9400 117.0419 117.3058 117.6003 117.7635 118.1391 118.2890 118.5238 118.9181 119.0916 119.2558 119.5347 119.5843 119.6887 119.7857 120.2439 120.3713 120.5494 120.7405 120.9700 121.4020 121.5707 121.7487 121.9680 122.1939 122.4985 122.6723 122.9299 123.3492 123.5550 123.8198 123.9947 124.1556 124.3666 124.8328 125.0811 125.2742 126.0735 126.4666 126.8019 127.1462 127.3192 127.7150 127.8121 128.2013 128.5517 128.7176 128.8295 129.0599 129.3654 129.6847 129.9368 130.0631 130.3836 130.7344 130.8862 131.3365 131.4699 131.7073 131.9016 132.5599 132.5929 132.7655 132.9154 133.1038 133.4610 133.5608 133.8161 134.1956 134.5577 134.7510 134.9266 135.5435 135.5867 136.0018 136.4199 136.5013 136.7443 137.1872 137.3764 137.5523 137.7568 137.9941 138.1544 138.5047 138.7272 138.9158 139.1188 139.5132 139.6915 139.9268 140.1745 140.3915 140.5642 140.9294 141.2935 141.3313 142.2965 142.3690 143.0603 143.4426 143.6292 143.9696 144.1561 144.6491 145.1222 145.4270 145.7428 146.0824 146.6948 146.8661 147.0205 147.1048 147.6920 147.9010 148.0774 148.1978 148.6005 148.9127 148.9605 149.2454 149.3646 149.6480 149.8304 150.6142 150.9392 151.2257 151.6155 152.0379 152.1867 152.8568 153.0009 153.2993 153.4795 153.5847 153.9811 154.3409 154.6129 155.2988 155.5662 155.9700 156.0277 156.3695 156.6142 157.1240 157.4019 157.5734 157.8684 158.0086 158.4098 158.6376 158.8845 159.0383 159.5634 159.9072 160.4083 160.7623 161.1921 161.6407 161.8342 162.6752 163.3964 165.3363 166.2625 167.5696 171.1554 171.6980 172.3522 173.2212 175.9927 178.9667 183.0823 196.1574 221.5081 222.9288 223.3641 227.3882 229.5145 294.7629 297.4120 312.5244 617.5029 625.7165 631.4083 634.4384 635.3926 637.5780 638.7123 640.5305 641.2667 642.1703 645.6546 646.3270 647.5632 649.3417 655.7584 712.9981 878.1929 881.2246 883.1000 902.3079 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 33 34 35 36 Cl N N N N C C C C 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 H H -0.094542 0.096178 -0.358456 -0.416010 -0.073198 0.731048 -0.220524 -0.119919 -0.113917 -0.237307 -0.078299 -0.386069 -0.125336 -0.217379 -0.287787 -0.157201 -0.165612 0.068748 0.121255 0.075270 0.107200 0.105577 0.136761 0.160122 0.074797 0.073877 0.062106 0.062668 0.137245 0.142946 0.080186 0.079780 0.092093 0.146384 0.148134 0.184119 0.165064 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 Cl N N N N C C C C 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 H H 17.0945 6.9038 7.3585 7.4160 7.0732 5.2690 6.2205 6.1199 6.1139 6.2373 6.0783 6.3861 6.1253 6.2174 6.2878 6.1572 6.1656 5.9313 5.8787 5.9247 0.8928 0.8944 0.8632 0.8399 0.9252 0.9261 0.9379 0.9373 0.8628 0.8571 0.9198 0.9202 0.9079 0.8536 0.8519 0.8159 0.8349 17.0000 7.0000 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 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 1.0000 1.0000 -0.0945 0.0962 -0.3585 -0.4160 -0.0732 0.7310 -0.2205 -0.1199 -0.1139 -0.2373 -0.0783 -0.3861 -0.1253 -0.2174 -0.2878 -0.1572 -0.1656 0.0687 0.1213 0.0753 0.1072 0.1056 0.1368 0.1601 0.0748 0.0739 0.0621 0.0627 0.1372 0.1429 0.0802 0.0798 0.0921 0.1464 0.1481 0.1841 0.1651 1.2104 3.3750 2.8708 3.0335 3.1141 3.4115 3.8788 3.8374 3.8614 3.6619 3.8759 4.1074 3.9288 4.0406 3.9471 4.0350 4.0374 4.0558 3.8118 4.0318 1.0097 1.0138 1.0114 0.9984 1.0132 1.0108 1.0068 1.0077 1.0158 1.0077 1.0000 1.0004 1.0037 1.0071 1.0057 0.9911 0.9941 1.2104 3.3750 2.8708 3.0335 3.1141 3.4115 3.8788 3.8374 3.8614 3.6619 3.8759 4.1074 3.9288 4.0406 3.9471 4.0350 4.0374 4.0558 3.8118 4.0318 1.0097 1.0138 1.0114 0.9984 1.0132 1.0108 1.0068 1.0077 1.0158 1.0077 1.0000 1.0004 1.0037 1.0071 1.0057 0.9911 0.9941 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9960 1.0541 0.8711 1.3513 1.6354 1.5905 1.3698 3.0316 0.8365 0.8048 0.7909 0.8914 0.9240 1.0000 0.9840 0.9909 0.9900 0.9335 1.0011 1.0021 1.3117 1.3457 0.9342 1.0043 1.0057 1.4712 0.9752 1.5086 0.9879 0.9957 0.9961 1.0006 1.3882 0.9754 1.3601 0.9755 0.9466 0.9610 0 18 1 2 1 7 1 17 2 19 3 17 3 19 4 11 5 6 5 7 5 9 5 11 6 8 6 20 6 21 7 22 7 23 8 10 8 24 8 25 9 12 9 13 10 14 10 26 10 27 12 15 12 28 13 16 13 29 14 30 14 31 14 32 15 18 15 33 16 18 16 34 17 35 19 36 -0.018583351 -1261.124262751214 23.20451 -23.89218 -0.68767 -8.28588 9.68179 1.39590 -8.35869 7.24007 -1.11862 1.91644 4.87121