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:.4076,.8943,-2.2192;2.8136,4.4125,.9759;-1.3276,-.6739,-.3809;-.5577,-1.2901,1.6112;.0172,-3.1069,-.5243;-.4683,-3.3762,-1.7375;-1.0442,-4.9832,-.2893;-.1603,-.8208,.3584;-2.3991,-.3696,.5077;-1.8462,-.7688,1.8841;.7393,-1.8901,-.2649;.6037,.4988,.4823;-2.8279,1.0848,.4406;-3.334,1.5129,-.9262;.8773,1.3237,-.6081;1.0699,.9151,1.7252;1.5543,2.5251,-.4663;1.7487,2.11,1.8972;-.341,-4.0674,.3315;1.9781,2.9111,.7933;-1.0923,-4.5092,-1.55;-3.2393,-1.0079,.2194;-1.7864,.0899,2.5617;-2.4377,-1.545,2.3696;1.5676,-2.0938,.4141;1.1646,-1.5533,-1.207;-3.6205,1.2191,1.1836;-2.0035,1.7307,.7576;-2.5556,1.4405,-1.6856;-4.1763,.8989,-1.2519;-3.6745,2.5489,-.9043;.8993,.2949,2.5941;1.7466,3.1473,-1.3292;2.089,2.4041,2.8802;-.0596,-4.0662,1.3723;-1.5976,-5.0194,-2.3555; 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 2043.5051752039 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 6.850e-06 Time for diagonalization 0.285 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.458 sec Total time needed 0.745 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:.4076,.8943,-2.2192;2.8136,4.4125,.9759;-1.3276,-.6739,-.3809;-.5577,-1.2901,1.6112;.0172,-3.1069,-.5243;-.4683,-3.3762,-1.7375;-1.0442,-4.9832,-.2893;-.1603,-.8208,.3584;-2.3991,-.3696,.5077;-1.8462,-.7688,1.8841;.7393,-1.8901,-.2649;.6037,.4988,.4823;-2.8279,1.0848,.4406;-3.334,1.5129,-.9262;.8773,1.3237,-.6081;1.0699,.9151,1.7252;1.5543,2.5251,-.4663;1.7487,2.11,1.8972;-.341,-4.0674,.3315;1.9781,2.9111,.7933;-1.0923,-4.5092,-1.55;-3.2393,-1.0079,.2194;-1.7864,.0899,2.5617;-2.4377,-1.545,2.3696;1.5676,-2.0938,.4141;1.1646,-1.5533,-1.207;-3.6205,1.2191,1.1836;-2.0035,1.7307,.7576;-2.5556,1.4405,-1.6856;-4.1763,.8989,-1.2519;-3.6745,2.5489,-.9043;.8993,.2949,2.5941;1.7466,3.1473,-1.3292;2.089,2.4041,2.8802;-.0596,-4.0662,1.3723;-1.5976,-5.0194,-2.3555; 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:.4076,.8943,-2.2192;2.8136,4.4125,.9759;-1.3276,-.6739,-.3809;-.5577,-1.2901,1.6112;.0172,-3.1069,-.5243;-.4683,-3.3762,-1.7375;-1.0442,-4.9832,-.2893;-.1603,-.8208,.3584;-2.3991,-.3696,.5077;-1.8462,-.7688,1.8841;.7393,-1.8901,-.2649;.6037,.4988,.4823;-2.8279,1.0848,.4406;-3.334,1.5129,-.9262;.8773,1.3237,-.6081;1.0699,.9151,1.7252;1.5543,2.5251,-.4663;1.7487,2.11,1.8972;-.341,-4.0674,.3315;1.9781,2.9111,.7933;-1.0923,-4.5092,-1.55;-3.2393,-1.0079,.2194;-1.7864,.0899,2.5617;-2.4377,-1.545,2.3696;1.5676,-2.0938,.4141;1.1646,-1.5533,-1.207;-3.6205,1.2191,1.1836;-2.0035,1.7307,.7576;-2.5556,1.4405,-1.6856;-4.1763,.8989,-1.2519;-3.6745,2.5489,-.9043;.8993,.2949,2.5941;1.7466,3.1473,-1.3292;2.089,2.4041,2.8802;-.0596,-4.0662,1.3723;-1.5976,-5.0194,-2.3555; 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 1459 GEPOL Volume 2396.4855 GEPOL Surface-area 1145.0751 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 1.2s -1777.72654484 2043.50517520 -3821.23172005 -6500.59658149 2679.36486144 -0.02502144 -3550.54203115 1772.81548631 2.00277020 84.999898294859 84.999898294859 169.999796589719 -124.640539720787 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 -2765.4928 -2765.4295 -524.0320 -523.8299 -394.8879 -393.1166 -392.2638 -283.1364 -281.8905 -281.7918 -281.3682 -281.1149 -280.9902 -280.9673 -280.7978 -280.5198 -280.3638 -280.2452 -280.1970 -279.4267 -279.0740 -260.7929 -260.7321 -199.6283 -199.5711 -199.3979 -199.3887 -199.3381 -199.3224 -33.6885 -33.0200 -30.7968 -28.2756 -28.0812 -27.2718 -26.3935 -25.9748 -25.2661 -24.1730 -23.6922 -23.2104 -22.6212 -20.8261 -20.6850 -20.1460 -19.9453 -19.3754 -19.3062 -18.7945 -17.8958 -17.6924 -17.0582 -16.5326 -16.0566 -15.9467 -15.7392 -15.4382 -15.2515 -14.8073 -14.6788 -14.6129 -14.4404 -14.2751 -13.9321 -13.7599 -13.6113 -13.4041 -13.2876 -12.8512 -12.8009 -12.5240 -12.1630 -11.8861 -11.7870 -11.5569 -11.4264 -11.3902 -11.1678 -10.7591 -10.5333 -10.2764 -10.0708 -9.7347 -9.5690 -9.1709 0.9955 1.1236 2.2574 2.5590 3.2819 3.4157 3.7392 3.7618 3.9383 4.0518 4.4784 4.6635 4.7842 4.8509 4.9027 4.9753 5.0766 5.2526 5.4301 5.5342 5.6112 5.8939 5.9568 5.9983 6.1477 6.2623 6.3229 6.6457 6.7240 7.0076 7.0334 7.2221 7.5084 7.6509 7.7941 7.9011 8.0455 8.3944 8.4285 8.5223 8.5347 8.7378 8.8418 8.9710 9.1327 9.2914 9.4374 9.5711 9.6187 9.7947 9.9729 10.1015 10.1259 10.3906 10.4897 10.6315 10.9824 11.1215 11.1469 11.2743 11.3585 11.5119 11.5829 11.6793 11.7643 12.0189 12.0562 12.1368 12.1955 12.2767 12.4342 12.5695 12.8113 12.9594 13.0946 13.1638 13.2608 13.3968 13.5121 13.6876 13.7498 13.8648 13.8930 13.9323 14.2311 14.2741 14.4489 14.5096 14.5781 14.6611 14.7753 14.9154 15.0608 15.1269 15.1793 15.3152 15.4306 15.5088 15.5445 15.8175 15.9815 16.1418 16.3345 16.4520 16.5480 16.6333 16.8582 16.9803 17.0793 17.3693 17.4548 17.5308 17.7354 17.8984 18.0077 18.1473 18.3150 18.4612 18.7223 18.8648 19.0544 19.1058 19.5835 19.7181 19.9609 20.0631 20.3211 20.4066 20.6404 20.8155 20.8583 21.0018 21.1427 21.2008 21.5372 21.8330 21.9528 22.0602 22.2258 22.4491 22.7712 22.8645 22.9794 23.0798 23.1362 23.7278 23.9216 23.9761 24.1688 24.3884 24.5672 24.6809 24.8400 25.1776 25.2876 25.5054 25.5947 25.9706 26.1796 26.3540 26.5739 26.9482 27.0005 27.1335 27.3909 27.4882 27.7592 28.0598 28.0734 28.3443 28.6172 28.8064 28.9785 29.0556 29.4135 29.4495 29.5883 29.8070 29.8472 29.9544 30.3079 30.4562 30.6951 30.8180 31.1366 31.2524 31.4876 31.5645 31.7520 31.9960 32.2003 32.4942 32.5535 32.6821 33.0857 33.2591 33.4435 33.6764 33.7777 34.1562 34.3319 34.3922 34.7992 34.8219 34.9769 35.0799 35.1874 35.6564 35.8104 36.0522 36.2361 36.3738 36.5679 36.7566 36.8512 37.1624 37.2552 37.4837 37.5538 37.7955 38.0813 38.2008 38.6317 38.6606 38.8751 39.1312 39.2341 39.3301 39.5823 39.6907 39.7743 40.0264 40.4955 40.5716 40.8578 40.9698 41.1626 41.5431 41.5778 41.6361 41.8856 41.9267 42.1361 42.3597 42.4979 42.5444 42.7011 42.9101 42.9528 43.1110 43.3404 43.4526 43.6036 43.6646 43.8699 44.0829 44.4326 44.5848 44.7054 44.8167 45.0698 45.4978 45.6200 45.8025 46.0400 46.2692 46.3148 46.5065 46.6867 46.7811 46.9855 47.0973 47.5005 47.5745 47.7622 47.9299 48.0727 48.5869 48.6411 48.9417 49.3764 49.8357 49.8625 50.0406 50.2523 50.6263 50.8079 51.1205 51.3975 51.5426 51.7412 51.8755 52.0752 52.2951 52.4677 52.6430 52.8151 52.8917 53.1453 53.3794 54.0607 54.1407 54.3392 54.4990 54.7878 55.1837 55.2351 55.5677 55.8870 56.1262 56.4749 56.5828 56.7488 57.2004 57.4024 57.5755 58.0836 58.1988 58.3028 58.4304 58.7801 58.9256 59.1458 59.3482 59.3768 59.7128 59.8857 59.9053 60.2138 60.5038 60.8215 61.1567 61.3850 61.3940 61.6529 61.9709 62.2068 62.5750 62.8323 62.9036 63.1567 63.2481 64.0798 64.3880 64.4706 64.6330 64.6708 64.8842 65.0437 65.4298 65.4950 65.7322 65.7978 65.9413 66.0703 66.3022 66.6562 67.1047 67.2790 67.5578 67.7045 68.4057 68.4259 68.7601 69.0376 69.3865 69.4680 69.7834 70.0240 70.6361 71.2312 71.6200 72.0462 72.1559 72.6436 72.9372 73.3635 73.7924 73.9517 74.2625 74.6177 74.7459 74.8999 75.1871 75.3891 75.8643 76.0152 76.4895 76.6814 76.9909 77.2188 77.4978 77.7633 77.9730 78.2229 78.5788 78.7197 78.8772 79.0724 79.2401 79.3481 79.5774 79.8329 79.9810 80.1714 80.3252 80.4604 80.6702 80.9129 80.9726 81.2245 81.2698 81.4432 81.5437 81.8214 81.9494 82.3449 82.4086 82.5258 82.6129 82.8294 83.0516 83.3305 83.4207 83.7026 83.9037 84.1917 84.3541 84.6378 84.7137 84.9084 85.1275 85.2376 85.5362 85.6660 85.9763 86.1065 86.3959 86.4656 86.6001 86.7902 87.1580 87.3829 87.4483 87.6034 87.7443 87.9734 88.1345 88.1927 88.4380 88.7471 88.8711 89.1570 89.2098 89.4974 89.5701 89.5993 89.8280 90.0032 90.0436 90.1766 90.4213 90.4956 90.8218 90.8997 91.1880 91.3512 91.4178 91.6957 91.9442 92.1705 92.4360 92.4931 92.8256 92.9988 93.0825 93.4069 93.7367 93.8869 94.1382 94.2132 94.3132 94.6153 94.6969 94.9467 95.1047 95.2913 95.6286 95.9095 96.1165 96.5038 96.7137 96.9176 97.0517 97.2892 97.5505 97.9464 98.1055 98.3623 98.4041 98.5244 98.7735 98.8801 99.0170 99.4441 99.5501 99.7381 99.9756 100.1243 100.3847 100.5059 100.7939 100.9077 101.0670 101.2734 101.5255 101.8646 101.9477 102.1655 102.2976 102.3914 102.8448 102.9047 103.0821 103.4236 103.4633 103.8931 103.9672 104.2320 104.3420 104.4796 104.8427 105.0159 105.1868 105.4972 105.8905 106.1231 106.1922 106.5466 106.7572 106.8047 106.9723 107.2857 107.3872 107.4381 107.6277 108.0993 108.3224 108.4445 108.7807 108.8151 109.0453 109.0585 109.4406 109.9044 110.0521 110.1959 110.3109 110.4588 110.8541 111.0222 111.2985 111.4846 111.6037 111.9079 112.0970 112.2989 112.5759 112.7630 113.0998 113.1678 113.5029 113.5782 113.6809 113.9553 114.0097 114.4826 114.5807 114.7321 115.1187 115.2261 115.5705 115.6252 115.7753 116.3019 116.6775 116.7997 117.0328 117.2162 117.2843 117.5192 117.6999 117.7298 118.0024 118.1505 118.6108 118.7149 119.2326 119.3830 119.5201 119.7557 119.8721 120.3768 120.5703 121.1407 121.2029 121.3657 121.9133 122.0110 122.1333 122.2287 122.5586 122.7493 123.4949 123.5448 123.8614 124.2446 124.3363 124.7744 125.5428 126.3625 126.5377 126.7726 127.0782 127.5321 127.8415 128.1458 128.5790 129.3235 129.4142 129.7378 130.0401 130.1593 130.5405 130.9277 131.0464 131.3419 131.6192 131.8875 132.0327 132.1407 132.5351 132.5436 133.0610 133.3675 133.4216 133.5782 134.0896 134.4369 134.8218 135.0401 135.4855 135.5702 135.6787 136.0388 136.1985 136.5346 136.5517 136.9926 137.0224 137.3133 137.4935 137.7321 138.2757 138.5628 138.7465 139.0024 139.4979 139.7236 140.0053 140.2533 140.6246 141.0937 141.3174 141.8204 142.6217 142.9054 143.0303 143.1839 143.4652 143.5471 144.1651 144.2695 144.5536 145.4357 146.2274 146.4767 146.7782 146.9371 147.2056 147.6439 147.7924 148.0625 148.5646 148.8016 149.0064 149.1672 149.2628 149.8402 149.9148 150.3984 150.8913 151.2740 151.4482 151.8623 152.1088 152.9859 153.3778 153.5828 153.8822 154.1744 154.5204 154.8102 154.9216 155.2266 155.6086 155.8275 156.3280 156.5534 156.8714 157.4363 157.6314 157.9039 158.0577 158.5235 158.6439 159.0881 159.2884 159.5878 160.0679 160.4085 161.0226 161.8100 162.9993 164.1574 165.3784 166.6208 167.5190 168.2706 168.9050 169.9117 170.8696 171.4790 172.1672 174.5069 175.4106 176.2838 178.2948 178.9783 183.5683 188.9550 189.4657 190.9149 192.9365 195.6823 196.7612 198.6695 201.0852 204.8418 205.9853 208.5693 221.4097 222.8217 223.0837 223.2892 224.3741 224.9542 227.2691 228.2439 229.1566 230.4998 294.6853 296.7355 297.2532 300.0720 312.3704 313.5817 612.7226 622.5591 628.1971 632.0401 634.1464 634.4846 635.3907 639.2545 640.6279 642.8294 643.3119 646.4954 649.4232 651.8165 712.9127 718.3764 877.6824 882.6805 901.9892 1215.1873 1219.8343 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 -0.075267 -0.081804 -0.365132 -0.384445 0.120202 -0.344328 -0.415465 0.586477 0.213137 -0.047476 -0.103639 -0.163505 -0.166218 -0.273068 -0.018371 -0.122930 -0.142097 -0.191249 0.064815 0.116496 0.055454 0.099068 0.097747 0.107782 0.143865 0.134936 0.085449 0.066539 0.079850 0.083190 0.093187 0.152581 0.121851 0.145603 0.167098 0.159666 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 17.0753 17.0818 8.3651 8.3844 6.8798 7.3443 7.4155 5.4135 5.7869 6.0475 6.1036 6.1635 6.1662 6.2731 6.0184 6.1229 6.1421 6.1912 5.9352 5.8835 5.9445 0.9009 0.9023 0.8922 0.8561 0.8651 0.9146 0.9335 0.9201 0.9168 0.9068 0.8474 0.8781 0.8544 0.8329 0.8403 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 -0.0753 -0.0818 -0.3651 -0.3844 0.1202 -0.3443 -0.4155 0.5865 0.2131 -0.0475 -0.1036 -0.1635 -0.1662 -0.2731 -0.0184 -0.1229 -0.1421 -0.1912 0.0648 0.1165 0.0555 0.0991 0.0977 0.1078 0.1439 0.1349 0.0854 0.0665 0.0799 0.0832 0.0932 0.1526 0.1219 0.1456 0.1671 0.1597 1.2419 1.2220 2.0079 1.9814 3.3737 2.8853 3.0301 3.8567 3.8172 3.9531 3.7660 3.5472 3.9344 3.9362 3.9890 3.9304 4.0872 4.0566 4.0689 3.8608 4.0573 0.9956 0.9968 1.0011 1.0075 1.0328 1.0116 0.9990 1.0170 1.0019 1.0046 1.0190 1.0257 1.0071 1.0048 0.9956 1.2419 1.2220 2.0079 1.9814 3.3737 2.8853 3.0301 3.8567 3.8172 3.9531 3.7660 3.5472 3.9344 3.9362 3.9890 3.9304 4.0872 4.0566 4.0689 3.8608 4.0573 0.9956 0.9968 1.0011 1.0075 1.0328 1.0116 0.9990 1.0170 1.0019 1.0046 1.0190 1.0257 1.0071 1.0048 0.9956 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0714 1.0115 1.0294 0.9121 0.9860 0.9188 1.0658 0.8823 1.3514 1.6512 1.5866 1.3742 0.8790 0.8402 0.9162 0.9497 0.9792 1.0176 0.9835 0.9908 0.9936 1.2868 1.2977 0.9440 0.9932 0.9910 0.9874 0.9939 0.9984 1.4601 1.4745 0.9657 1.3878 0.9634 1.3854 0.9783 0.9554 0.9625 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 -0.021008939 -1777.747553783332 -21.09212 21.09385 0.00173 -8.63464 9.89421 1.25957 6.91517 -5.05351 1.86166 2.24773 5.71328