Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N N N 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 1 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:.3348,1.1563,-2.193;3.4477,4.1648,.9119;-1.344,-.3362,-.3237;-.5158,-1.1345,1.6057;-.2201,-2.9414,-.5445;-.9617,-3.1133,-1.6405;-1.3509,-4.7537,-.1674;-.1597,-.6529,.3413;-2.4624,-.6444,.5013;-1.8339,-.6967,1.8815;.6067,-1.7788,-.369;.7318,.5803,.4531;-3.5484,.3963,.3401;-4.1073,.472,-1.0723;.9979,1.4321,-.6184;1.3547,.8662,1.6641;1.8274,2.5357,-.4848;2.1891,1.9597,1.8244;-.4682,-3.9222,.3289;2.4141,2.7909,.742;-1.6191,-4.2117,-1.373;-2.8594,-1.6306,.2241;-1.8328,.2881,2.3646;-2.3103,-1.4129,2.5495;1.481,-2.0494,.2227;.9568,-1.4598,-1.3477;-4.3502,.1426,1.0395;-3.1634,1.3727,.6475;-4.498,-.4933,-1.3999;-4.9254,1.1908,-1.1273;-3.3472,.784,-1.7885;1.186,.2197,2.5138;2.0116,3.1835,-1.3308;2.654,2.1533,2.781;.0176,-3.9935,1.2891;-2.3152,-4.6433,-2.0755; 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 1198 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 883 ENuc 2028.6814625762 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 7.544e-06 Time for diagonalization 0.446 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.586 sec Total time needed 1.048 sec 17 17 8 8 7 7 7 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 1 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:.3348,1.1563,-2.193;3.4477,4.1648,.9119;-1.344,-.3362,-.3237;-.5158,-1.1345,1.6057;-.2201,-2.9414,-.5445;-.9617,-3.1133,-1.6405;-1.3509,-4.7537,-.1674;-.1597,-.6529,.3413;-2.4624,-.6444,.5013;-1.8339,-.6967,1.8815;.6067,-1.7788,-.369;.7318,.5803,.4531;-3.5484,.3963,.3401;-4.1073,.472,-1.0723;.9979,1.4321,-.6184;1.3547,.8662,1.6641;1.8274,2.5357,-.4848;2.1891,1.9597,1.8244;-.4682,-3.9222,.3289;2.4141,2.7909,.742;-1.6191,-4.2117,-1.373;-2.8594,-1.6306,.2241;-1.8328,.2881,2.3646;-2.3103,-1.4129,2.5495;1.481,-2.0494,.2227;.9568,-1.4598,-1.3477;-4.3502,.1426,1.0395;-3.1634,1.3727,.6475;-4.498,-.4933,-1.3999;-4.9254,1.1908,-1.1273;-3.3472,.784,-1.7885;1.186,.2197,2.5138;2.0116,3.1835,-1.3308;2.654,2.1533,2.781;.0176,-3.9935,1.2891;-2.3152,-4.6433,-2.0755; 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 "1-OCTANOL" 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:.3348,1.1563,-2.193;3.4477,4.1648,.9119;-1.344,-.3362,-.3237;-.5158,-1.1345,1.6057;-.2201,-2.9414,-.5445;-.9617,-3.1133,-1.6405;-1.3509,-4.7537,-.1674;-.1597,-.6529,.3413;-2.4624,-.6444,.5013;-1.8339,-.6967,1.8815;.6067,-1.7788,-.369;.7318,.5803,.4531;-3.5484,.3963,.3401;-4.1073,.472,-1.0723;.9979,1.4321,-.6184;1.3547,.8662,1.6641;1.8274,2.5357,-.4848;2.1891,1.9597,1.8244;-.4682,-3.9222,.3289;2.4141,2.7909,.742;-1.6191,-4.2117,-1.373;-2.8594,-1.6306,.2241;-1.8328,.2881,2.3646;-2.3103,-1.4129,2.5495;1.481,-2.0494,.2227;.9568,-1.4598,-1.3477;-4.3502,.1426,1.0395;-3.1634,1.3727,.6475;-4.498,-.4933,-1.3999;-4.9254,1.1908,-1.1273;-3.3472,.784,-1.7885;1.186,.2197,2.5138;2.0116,3.1835,-1.3308;2.654,2.1533,2.781;.0176,-3.9935,1.2891;-2.3152,-4.6433,-2.0755; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 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! ( 0.5s) GEPOL surface points 1530 GEPOL Volume 2410.8107 GEPOL Surface-area 1161.8488 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 1.1s -1777.72746960 2028.68146258 -3806.40893217 -6471.04397395 2664.63504178 -0.02339018 -3550.53409242 1772.80662282 2.00277574 85.000237741260 85.000237741260 170.000475482520 -124.637364949937 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4754 -2765.3871 -524.0403 -523.7514 -394.9016 -393.1430 -392.2887 -283.1250 -281.8648 -281.7604 -281.3912 -281.0711 -280.9441 -280.9389 -280.8266 -280.5052 -280.3370 -280.2135 -280.1698 -279.4522 -279.0822 -260.7759 -260.6902 -199.6109 -199.5289 -199.3809 -199.3720 -199.2962 -199.2805 -33.6457 -33.0241 -30.7489 -28.2559 -28.0883 -27.2541 -26.4025 -25.9697 -25.3160 -24.1201 -23.6589 -23.1616 -22.6301 -20.8005 -20.6959 -20.1613 -19.9096 -19.3314 -19.1781 -18.8432 -17.8646 -17.6482 -17.1388 -16.6070 -16.1626 -16.0051 -15.6427 -15.3255 -15.2901 -14.6947 -14.6015 -14.5462 -14.4222 -14.2075 -14.0445 -13.7949 -13.6764 -13.3826 -13.1765 -12.8318 -12.7978 -12.4606 -12.1673 -11.8606 -11.6766 -11.6194 -11.4351 -11.3999 -11.0524 -10.7894 -10.5515 -10.3957 -10.0648 -9.5891 -9.5532 -9.1560 1.0487 1.1550 2.2430 2.5833 3.3117 3.4238 3.7734 3.8513 3.9149 4.0817 4.4316 4.6269 4.6999 4.9382 4.9889 5.0637 5.2342 5.3012 5.3617 5.5307 5.5821 5.7860 5.9082 5.9875 6.0937 6.2940 6.3359 6.4926 6.8095 7.0104 7.0709 7.2719 7.5361 7.6815 7.7368 7.8835 8.0704 8.1807 8.4424 8.4627 8.5971 8.6314 8.7990 8.9349 9.1194 9.2112 9.2871 9.4554 9.6501 9.8434 9.9083 10.0311 10.3969 10.4589 10.6228 10.6855 10.8665 10.9520 11.0866 11.2954 11.3415 11.4853 11.6438 11.6841 11.8196 11.9197 12.0210 12.1204 12.1443 12.3558 12.4072 12.5261 12.6190 12.7109 12.8447 13.0108 13.2474 13.2992 13.3346 13.4919 13.6135 13.7844 13.9598 14.0128 14.1602 14.2901 14.3777 14.4377 14.5279 14.5498 14.7048 14.8376 14.8531 14.9820 15.1120 15.2474 15.3901 15.4503 15.6711 15.7645 15.8543 16.0862 16.2378 16.4695 16.6460 16.8194 16.8519 16.9379 17.1152 17.4149 17.5123 17.6763 17.7836 17.8244 18.1445 18.3687 18.4011 18.4744 18.6976 18.8514 18.9810 19.2243 19.5411 19.6143 19.7598 19.8981 20.3297 20.5151 20.6436 20.8684 20.9521 21.0080 21.2172 21.3702 21.6284 21.8419 21.9647 22.0845 22.2134 22.4435 22.7304 22.9209 23.0321 23.2355 23.4494 23.6017 23.7116 24.0617 24.0884 24.2468 24.4867 24.6102 24.7412 24.9786 25.2318 25.6344 25.6748 25.9620 26.2232 26.3215 26.4307 26.6457 27.0269 27.1497 27.4249 27.4998 27.8144 28.0187 28.1975 28.3532 28.5155 28.5701 28.8453 29.0619 29.1229 29.3478 29.4783 29.5202 29.6739 29.8312 29.9325 30.2113 30.4968 30.6893 30.8030 31.0736 31.1614 31.4312 31.5840 31.8092 32.0111 32.2930 32.3763 32.6443 32.9107 33.0007 33.1782 33.5345 33.8504 33.9052 34.1626 34.3588 34.4964 34.6635 34.8462 34.9617 35.1807 35.6706 35.7058 35.9739 36.2695 36.4484 36.5656 36.7158 36.8674 37.2601 37.3390 37.4144 37.6571 37.8154 37.9152 38.2000 38.2818 38.5804 38.7028 39.1278 39.3972 39.4354 39.7512 39.7902 40.1610 40.1955 40.2724 40.4605 40.8300 41.0071 41.1830 41.2426 41.3358 41.5555 41.7952 41.8977 42.0173 42.3224 42.4982 42.5813 42.6292 42.9294 43.0728 43.0910 43.2407 43.3553 43.4877 43.7410 43.8984 44.0211 44.2395 44.2712 44.4706 44.5521 44.9739 45.3478 45.4069 45.6074 45.8246 45.8884 46.1819 46.2974 46.7283 46.7948 46.8691 47.1081 47.3911 47.5618 47.7711 48.0068 48.2134 48.2989 48.6905 49.0129 49.1678 49.4042 49.5296 49.9494 50.1481 50.4217 50.5839 51.1816 51.3090 51.4349 51.4671 51.7341 51.7577 52.1178 52.2014 52.3727 52.6245 52.7153 52.7943 53.0889 53.2365 53.5458 53.9188 54.4351 54.5803 54.9375 55.2751 55.3153 55.7076 56.0869 56.3331 56.4862 56.8468 57.0146 57.5409 57.9199 58.0265 58.2078 58.4021 58.4622 58.7495 58.7809 59.3238 59.3594 59.5383 59.6952 59.8210 59.9741 60.2689 60.4980 60.8870 61.0779 61.1930 61.4481 61.8730 62.1021 62.3477 62.5934 62.6736 62.8137 63.2445 63.7726 63.9493 64.1131 64.2731 64.5206 64.7468 64.9605 65.0475 65.3816 65.5927 65.8347 65.8845 66.0660 66.2087 66.5042 66.6746 66.9785 67.2011 67.4019 67.8432 67.9581 68.0821 68.3826 68.9300 69.3412 69.5441 69.7444 70.0813 70.3081 71.3845 71.4744 71.6948 72.0463 72.2945 72.8798 73.0459 73.3796 73.6924 73.9154 74.1765 74.5746 74.8550 75.1202 75.3368 75.7825 76.1162 76.3779 76.6319 76.9182 77.0596 77.3766 77.5727 77.9415 78.0357 78.3135 78.3984 78.6141 78.8587 79.2350 79.4135 79.5476 79.8362 79.9914 80.2059 80.3567 80.4591 80.7185 80.9632 81.0401 81.3137 81.5984 81.7140 81.8809 81.9952 82.0923 82.2762 82.4626 82.6280 82.7794 82.8699 83.3531 83.3944 83.5130 83.7152 83.8480 83.9901 84.2618 84.3375 84.6535 84.9840 85.0497 85.2799 85.4380 85.5457 85.7832 85.9862 86.3716 86.4736 86.6410 86.7789 87.0660 87.3144 87.3815 87.7407 87.8951 87.9405 88.0719 88.2439 88.4794 88.5221 88.6041 88.8553 89.0941 89.2263 89.4629 89.5107 89.6937 89.7925 89.9779 90.1874 90.2496 90.5770 90.6523 90.6846 91.1403 91.1976 91.3524 91.7626 91.8759 92.0615 92.3280 92.5432 92.8123 92.8711 93.2973 93.4830 93.5421 93.8536 93.9849 94.2298 94.2871 94.3637 94.6718 94.8862 95.0100 95.3371 95.4611 95.6227 95.8752 96.2352 96.4065 96.4906 96.5725 96.9133 97.3678 97.6363 97.9642 98.1215 98.4274 98.5779 98.6429 98.9013 99.1349 99.3089 99.4661 99.7100 99.8904 99.9737 100.0023 100.3738 100.4576 100.7975 101.1255 101.3551 101.5766 101.6568 101.9529 102.1509 102.2672 102.4940 102.8189 103.0354 103.3786 103.4398 103.5332 103.8144 103.9786 104.1494 104.4265 104.6275 104.8488 104.9837 105.1594 105.6131 106.0527 106.1548 106.4354 106.6937 106.8675 107.0547 107.2296 107.4572 107.5211 107.6421 107.7947 107.9291 108.3265 108.4602 108.6511 108.8560 109.2705 109.3561 109.4388 109.7197 109.8853 110.1878 110.2921 110.4251 110.8972 110.9404 111.1704 111.3977 111.4884 111.8168 111.8589 112.0685 112.5474 112.7016 112.8073 112.9487 113.3552 113.5192 113.6990 113.9381 114.1842 114.4160 114.6273 114.7329 114.8564 115.0571 115.3543 115.5426 115.7830 116.1712 116.5289 116.5478 116.8676 117.0946 117.2575 117.3865 117.5657 117.8503 118.2157 118.2914 118.6054 119.1690 119.2322 119.5175 119.5745 119.7589 120.0199 120.3305 120.4656 120.8696 121.0723 121.3694 121.4442 121.7043 121.9828 122.3945 122.5914 122.8813 123.3460 123.4777 123.6150 124.1711 124.4751 124.9502 125.4639 125.7796 126.5509 126.7751 127.0065 127.5329 127.7370 128.1379 128.6561 129.1771 129.2237 129.5238 129.5341 129.8471 130.2563 130.4886 130.9109 131.1938 131.3664 131.7148 132.0287 132.2558 132.5302 132.9413 133.2670 133.4132 133.5413 133.7432 134.0235 134.3616 134.5173 134.6928 135.0960 135.5340 135.8854 135.9880 136.3428 136.5070 136.6692 136.9997 137.1002 137.3906 137.5056 137.7901 138.3321 138.9178 139.2013 139.2719 139.5498 140.0297 140.2651 140.4472 140.9489 141.1751 141.5941 141.9623 142.3223 142.7955 143.1868 143.3081 143.5809 143.6707 144.0876 144.4234 144.9039 145.0983 146.1764 146.4338 146.5967 146.6648 147.0171 147.2408 147.7910 147.8944 148.3426 148.7575 149.1101 149.2457 149.4519 149.9040 150.0089 150.4366 151.2970 151.4677 151.5846 151.9691 152.4923 152.7026 153.2636 153.3985 153.9902 154.1020 154.4101 154.8655 154.9961 155.2683 155.4850 155.7331 156.1873 156.5481 156.7718 157.1724 157.3351 157.7946 158.2287 158.5488 158.7927 159.0404 159.4238 159.5609 159.9145 160.0983 160.7635 161.6435 163.7960 164.7326 165.0324 166.6592 167.1897 167.4842 169.1669 169.8294 170.8173 171.6120 172.1682 174.5663 175.1703 175.8657 177.1086 178.7695 183.5048 188.1436 189.8302 190.8413 194.1166 195.4963 196.8799 198.7639 202.0971 203.1265 206.0406 208.8375 221.4128 222.8251 223.0339 223.2916 224.4970 224.6382 227.2386 228.1479 229.1331 230.4518 294.6800 295.9410 297.2622 299.7712 312.3634 313.3812 611.7334 622.4312 628.5643 631.2075 633.4221 634.4542 635.3496 639.6652 640.6309 641.8513 643.8051 646.4485 649.2880 651.7582 712.8645 717.4279 878.7703 883.2889 901.8584 1215.9509 1217.7083 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 Cl Cl O O N N N 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 -0.072857 -0.083187 -0.347971 -0.392056 0.113921 -0.339848 -0.407833 0.577442 0.128249 -0.001698 -0.115813 -0.069621 -0.121342 -0.258273 -0.053624 -0.132106 -0.143353 -0.185032 0.057753 0.112409 0.051628 0.074377 0.089675 0.116197 0.138034 0.134867 0.073312 0.058373 0.076838 0.093638 0.081682 0.150063 0.121938 0.145277 0.169602 0.159340 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 Cl Cl O O N N N 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 17.0729 17.0832 8.3480 8.3921 6.8861 7.3398 7.4078 5.4226 5.8718 6.0017 6.1158 6.0696 6.1213 6.2583 6.0536 6.1321 6.1434 6.1850 5.9422 5.8876 5.9484 0.9256 0.9103 0.8838 0.8620 0.8651 0.9267 0.9416 0.9232 0.9064 0.9183 0.8499 0.8781 0.8547 0.8304 0.8407 17.0000 17.0000 8.0000 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 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 -0.0729 -0.0832 -0.3480 -0.3921 0.1139 -0.3398 -0.4078 0.5774 0.1282 -0.0017 -0.1158 -0.0696 -0.1213 -0.2583 -0.0536 -0.1321 -0.1434 -0.1850 0.0578 0.1124 0.0516 0.0744 0.0897 0.1162 0.1380 0.1349 0.0733 0.0584 0.0768 0.0936 0.0817 0.1501 0.1219 0.1453 0.1696 0.1593 1.2445 1.2209 2.0298 1.9791 3.3896 2.8862 3.0303 3.8415 3.9100 3.9490 3.8126 3.6013 3.9447 3.9265 4.0453 3.9176 4.0756 4.0472 4.0659 3.8635 4.0506 0.9965 1.0031 0.9994 1.0089 1.0281 1.0107 1.0163 1.0041 1.0038 1.0116 1.0235 1.0252 1.0072 1.0025 0.9969 1.2445 1.2209 2.0298 1.9791 3.3896 2.8862 3.0303 3.8415 3.9100 3.9490 3.8126 3.6013 3.9447 3.9265 4.0453 3.9176 4.0756 4.0472 4.0659 3.8635 4.0506 0.9965 1.0031 0.9994 1.0089 1.0281 1.0107 1.0163 1.0041 1.0038 1.0116 1.0235 1.0252 1.0072 1.0025 0.9969 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0841 1.0102 0.9908 0.9447 0.9618 0.9244 1.0656 0.8751 1.3452 1.6466 1.5918 1.3702 0.8881 0.8883 0.9555 0.9706 0.9859 1.0091 0.9772 0.9944 0.9909 1.3290 1.2970 0.9436 0.9927 0.9980 0.9923 0.9983 0.9917 1.4529 1.4705 0.9634 1.3853 0.9645 1.3855 0.9786 0.9573 0.9648 0 14 1 19 2 7 2 8 3 7 3 9 4 5 4 10 4 18 5 20 6 18 6 20 7 10 7 11 8 9 8 12 8 21 9 22 9 23 10 24 10 25 11 14 11 15 12 13 12 26 12 27 13 28 13 29 13 30 14 16 15 17 15 31 16 19 16 32 17 19 17 33 18 34 20 35 -0.020312413 -1777.747782008482 -25.04198 25.14337 0.10138 -13.06858 13.77918 0.71060 6.12082 -4.46904 1.65178 1.80101 4.57779