Orca 5.0.2 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 36 37 38 Cl Cl O 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 H 1 1 2 3 3 3 4 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 5 5 5 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2505,-1.5126,2.3851;5.5489,.3011,-.2585;-1.8,1.6022,1.3916;-2.6095,-.7331,-.0188;-3.0118,-1.5394,-1.021;-4.5662,-1.3444,.485;-1.8112,2.1925,-1.0112;-1.2102,1.3384,.1365;-1.5287,3.6649,-.6883;-3.3203,2.0173,-1.1872;-1.1022,1.8432,-2.3176;-1.2965,-.1551,-.0327;-.2865,-1.0113,-.1318;1.1404,-.6422,-.1669;-3.5437,-.6128,.9023;1.9512,-.8667,.9431;1.737,-.1304,-1.3142;-4.2099,-1.9022,-.6974;3.3053,-.5785,.9317;3.0892,.1668,-1.3554;3.86,-.06,-.2273;-.1378,1.5706,.1614;-.4726,3.8369,-.4672;-1.7887,4.2913,-1.5433;-2.1173,4.0338,.1551;-3.5895,1.0594,-1.6344;-3.6965,2.7849,-1.8668;-3.867,2.1312,-.2495;-.0301,2.0397,-2.2578;-1.4978,2.4522,-3.1325;-1.241,.7971,-2.5986;-.5045,-2.0747,-.1758;-1.6397,2.521,1.6336;-3.4895,-.049,1.8178;1.1347,.0271,-2.1981;-4.8455,-2.552,-1.2758;3.913,-.7548,1.8087;3.53,.5643,-2.2593;-5.4491,-1.4545,.9722; 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 1231 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 170 Dim 925 ENuc 1988.1219968341 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 7.233e-06 Time for diagonalization 0.368 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.204 sec Total time needed 0.581 sec 17 17 8 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 1 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2505,-1.5126,2.3851;5.5489,.3011,-.2585;-1.8,1.6022,1.3916;-2.6095,-.7331,-.0189;-3.0118,-1.5394,-1.021;-4.5662,-1.3444,.485;-1.8112,2.1925,-1.0112;-1.2102,1.3384,.1365;-1.5287,3.6649,-.6883;-3.3203,2.0173,-1.1872;-1.1022,1.8432,-2.3176;-1.2965,-.1551,-.0327;-.2865,-1.0113,-.1318;1.1404,-.6422,-.1669;-3.5437,-.6128,.9023;1.9512,-.8667,.9431;1.737,-.1304,-1.3142;-4.2099,-1.9022,-.6974;3.3053,-.5785,.9317;3.0892,.1668,-1.3554;3.86,-.06,-.2273;-.1378,1.5706,.1614;-.4726,3.8369,-.4672;-1.7887,4.2913,-1.5433;-2.1173,4.0338,.1551;-3.5895,1.0594,-1.6344;-3.6965,2.7849,-1.8668;-3.867,2.1312,-.2495;-.0301,2.0397,-2.2578;-1.4978,2.4522,-3.1325;-1.241,.7971,-2.5986;-.5045,-2.0747,-.1758;-1.6397,2.521,1.6336;-3.4895,-.049,1.8178;1.1347,.0271,-2.1981;-4.8455,-2.552,-1.2758;3.913,-.7548,1.8087;3.53,.5643,-2.2593;-5.4491,-1.4545,.9722; 1 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" 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2505,-1.5126,2.3851;5.5489,.3011,-.2585;-1.8,1.6022,1.3916;-2.6095,-.7331,-.0188;-3.0118,-1.5394,-1.021;-4.5662,-1.3444,.485;-1.8112,2.1925,-1.0112;-1.2102,1.3384,.1365;-1.5287,3.6649,-.6883;-3.3203,2.0173,-1.1872;-1.1022,1.8432,-2.3176;-1.2965,-.1551,-.0327;-.2865,-1.0113,-.1318;1.1404,-.6422,-.1669;-3.5437,-.6128,.9023;1.9512,-.8667,.9431;1.737,-.1304,-1.3142;-4.2099,-1.9022,-.6974;3.3053,-.5785,.9317;3.0892,.1668,-1.3554;3.86,-.06,-.2273;-.1378,1.5706,.1614;-.4726,3.8369,-.4672;-1.7887,4.2913,-1.5433;-2.1173,4.0338,.1551;-3.5895,1.0594,-1.6344;-3.6965,2.7849,-1.8668;-3.867,2.1312,-.2495;-.0301,2.0397,-2.2578;-1.4978,2.4522,-3.1325;-1.241,.7971,-2.5986;-.5045,-2.0747,-.1758;-1.6397,2.521,1.6336;-3.4895,-.049,1.8178;1.1347,.0271,-2.1981;-4.8455,-2.552,-1.2758;3.913,-.7548,1.8087;3.53,.5643,-2.2593;-5.4491,-1.4545,.9722; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 2210 GEPOL Volume 2377.0333 GEPOL Surface-area 1284.2083 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 7.9s) Overall time for CPCM initialization 8.0s -1742.24563954 1988.12199683 -3730.36763638 -6317.55205952 2587.18442314 -0.09884627 -3479.47279969 1737.22716015 2.00288879 85.000065792049 85.000065792049 170.000131584098 -122.755462007128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.7460 -2765.6224 -523.9788 -396.6757 -395.8650 -394.7508 -283.5658 -282.9015 -282.1117 -282.0154 -281.9419 -281.7985 -280.9730 -280.9646 -280.6160 -280.5234 -280.4417 -280.3760 -279.4210 -279.4187 -279.3848 -261.0175 -260.8947 -199.8534 -199.7302 -199.6184 -199.6073 -199.4950 -199.4854 -35.0302 -31.8889 -30.5871 -28.5841 -28.2135 -27.5486 -26.4785 -26.0351 -25.5796 -24.2054 -23.8136 -22.7488 -22.2192 -22.1030 -21.9928 -21.8686 -20.7672 -20.3969 -19.7738 -18.8946 -18.5013 -17.9903 -17.7380 -17.2316 -17.0790 -16.7970 -16.6489 -16.3026 -15.9608 -15.7411 -15.4215 -14.9591 -14.8996 -14.7548 -14.5944 -14.2989 -13.7401 -13.2888 -13.2144 -13.1532 -13.1152 -13.0316 -12.9751 -12.7656 -12.6855 -12.2830 -11.9231 -11.8744 -11.7710 -11.6517 -11.5441 -11.5005 -10.8356 -10.3294 -9.8146 -9.3651 0.2447 0.8691 0.9216 1.4894 1.5599 2.3080 2.7288 3.1824 3.5454 3.6555 3.7885 3.8548 4.0807 4.2830 4.3917 4.5447 4.6167 4.7560 4.8252 5.1123 5.1477 5.3823 5.4428 5.5242 5.7017 5.8253 5.8627 6.0870 6.3266 6.3515 6.5446 6.6213 6.7310 6.8261 6.8548 6.9820 7.3711 7.4146 7.6202 7.6936 7.8146 7.9721 8.0801 8.2633 8.3577 8.4741 8.7100 8.7675 8.9066 9.0511 9.1732 9.2843 9.3907 9.6113 9.6384 9.8984 10.0593 10.2530 10.3976 10.4437 10.5036 10.5477 10.8892 10.9133 11.0216 11.1981 11.2457 11.4028 11.4863 11.6330 11.8108 11.9284 11.9574 12.0370 12.1623 12.2740 12.4058 12.4474 12.6732 12.7238 12.8298 13.0044 13.0801 13.1297 13.3043 13.4761 13.6246 13.7668 13.7690 13.9625 13.9952 14.1877 14.2795 14.3792 14.4243 14.5459 14.6003 14.6088 14.7205 14.8962 15.0199 15.0708 15.1845 15.3557 15.4422 15.5088 15.8464 15.8895 16.0803 16.1287 16.4679 16.5334 16.6642 16.7822 16.8001 16.9654 17.1581 17.2978 17.4250 17.5048 17.5420 17.9559 17.9574 18.2556 18.4625 18.5372 18.7124 18.7721 19.0177 19.1283 19.2788 19.3568 19.6665 19.7567 19.8846 20.0975 20.1507 20.3497 20.5035 20.7714 20.8359 20.9038 21.1584 21.5558 21.6900 21.7852 21.8977 21.9570 22.2246 22.3346 22.6105 22.7749 22.9396 23.1468 23.2407 23.4240 23.6826 23.7882 23.8509 24.4037 24.5336 24.5940 24.7576 24.8118 25.0200 25.2715 25.5423 25.8699 26.0337 26.1285 26.3683 26.7673 26.9159 27.1552 27.4831 27.5539 27.5957 27.8123 27.9800 28.0837 28.2179 28.3623 28.4816 28.5704 28.8156 28.9755 29.0998 29.1996 29.3916 29.5977 29.8077 30.0079 30.2754 30.3913 30.5451 30.6612 30.8512 31.1312 31.4673 31.5966 31.9125 32.1556 32.2128 32.3567 32.5576 32.7889 32.8479 33.2750 33.4399 33.6319 33.8165 33.9158 34.2293 34.3086 34.5409 34.5451 34.9294 34.9827 35.2586 35.3017 35.6074 35.7653 35.9535 36.0231 36.2123 36.3685 36.4728 36.6648 36.8444 37.0053 37.1209 37.2897 37.5550 37.6169 37.7582 37.8635 38.0572 38.3444 38.4952 38.5761 38.8262 38.9559 39.0707 39.1882 39.5461 39.7242 39.8245 40.0364 40.1049 40.3451 40.6338 40.8075 40.8712 41.0398 41.1391 41.5037 41.6265 41.8328 42.0493 42.2457 42.3589 42.5346 42.8491 42.9643 43.0282 43.1606 43.4352 43.6149 43.7357 43.9200 44.0580 44.2823 44.4089 44.7590 44.8821 45.0352 45.2534 45.4569 45.5598 45.7095 45.7999 46.0715 46.2778 46.4433 46.5363 46.6930 46.9007 47.0389 47.1916 47.3444 47.4734 47.8060 47.9645 48.0750 48.2379 48.3630 48.6021 49.1334 49.3569 49.4992 49.6403 49.8846 50.0228 50.3986 50.4317 50.5646 50.8109 50.9413 51.0186 51.5703 51.6713 51.7878 52.0030 52.4293 52.6289 52.7053 52.8082 52.8302 53.1756 53.5226 53.6360 53.9334 54.4620 54.6812 54.7636 55.0031 55.2716 55.3387 55.7093 55.9471 56.1866 56.4801 56.5934 57.0783 57.2372 57.4692 57.5361 57.7562 57.9485 58.2720 58.3753 58.7561 58.9915 59.2143 59.4224 59.4889 59.7120 60.1393 60.3269 60.3453 60.7104 60.9996 61.0763 61.2846 61.7903 61.9498 62.2263 62.3285 62.4888 62.6603 62.8146 62.9680 63.1503 63.3569 63.6164 63.7711 63.7972 64.0670 64.1746 64.3717 64.5060 64.9619 65.2039 65.3860 65.5692 65.7085 65.8163 66.1180 66.2320 66.5030 66.8893 67.3188 67.6420 67.9989 68.9085 69.3585 69.5675 69.8522 70.2056 70.3969 70.5564 71.3920 71.8432 72.1876 72.3535 72.6298 72.9839 73.3548 73.5714 73.8896 73.9561 74.3943 74.5146 74.8547 75.0299 75.2882 75.5837 76.0507 76.2439 76.6384 76.7123 76.9339 77.1538 77.4418 77.6263 77.7842 78.1053 78.2563 78.7376 78.7930 78.9074 79.0210 79.1523 79.2897 79.4276 79.5684 79.7094 79.9945 80.1910 80.4243 80.6031 80.7762 81.0160 81.1804 81.2780 81.3758 81.4497 81.7545 81.9086 81.9787 82.1739 82.3736 82.5266 82.6224 82.7930 83.0390 83.2461 83.2569 83.5346 83.6886 83.8017 83.9536 83.9635 84.1396 84.2744 84.5795 84.7709 85.0223 85.0819 85.2614 85.4949 85.7003 85.7630 85.9431 86.1702 86.3811 86.5640 86.8767 87.0163 87.3357 87.6095 87.6526 87.8405 87.8994 88.0365 88.1272 88.3351 88.5097 88.6586 89.0802 89.1379 89.2322 89.3925 89.6591 89.8023 90.0111 90.1428 90.2598 90.3892 90.5367 90.6452 90.8737 91.3521 91.4603 91.5883 91.7548 91.8321 92.0626 92.2668 92.5891 92.7927 92.9293 93.0732 93.3228 93.4949 93.5997 93.6451 93.8625 94.1154 94.3748 94.4579 94.5832 94.6675 94.7146 95.0681 95.1752 95.4762 95.7422 95.9895 96.1461 96.4766 96.5151 96.5658 96.7178 96.9683 97.0978 97.3098 97.5636 97.8981 98.0085 98.2274 98.3675 98.5840 98.7606 98.9915 99.0528 99.2603 99.3606 99.7656 99.8768 99.8958 100.0400 100.1348 100.2728 100.6666 100.8411 101.0160 101.2537 101.4183 101.6860 102.0064 102.0706 102.2940 102.6196 102.7839 102.8868 103.0211 103.2016 103.4237 103.7201 103.8340 103.9819 104.1114 104.2506 104.5046 104.8725 104.9708 105.1705 105.4091 105.4789 105.6991 105.9252 106.0822 106.1880 106.4116 106.6909 106.8180 106.8494 107.1636 107.2496 107.6746 107.9266 107.9915 108.0656 108.4719 108.6395 108.8230 109.0325 109.3473 109.5213 109.8778 110.1033 110.3282 110.4166 110.6094 110.8671 111.2648 111.4894 111.9338 112.0867 112.3438 112.6487 112.6766 113.0346 113.2553 113.3511 113.5494 113.7135 114.0401 114.1205 114.3044 114.4311 114.9303 114.9857 115.2736 115.5718 115.8078 115.8350 116.1174 116.2059 116.3778 116.4590 116.7988 116.8456 116.9565 117.0296 117.2647 117.3757 117.5554 117.7214 117.8949 118.2849 118.3599 118.4813 118.7434 118.8415 119.1314 119.3100 119.3899 119.7346 119.9368 120.1890 120.3562 120.4593 120.7366 120.9931 121.2612 121.4158 121.6200 121.9654 122.3546 122.4165 123.0398 123.2562 123.3410 124.0592 124.3721 124.4967 124.7545 125.2130 125.4424 125.7573 126.0882 126.4573 126.6090 127.0859 127.2555 127.4665 128.0997 128.1674 128.6597 128.8684 129.1261 129.5052 129.5572 129.6692 129.9088 130.1005 130.5917 130.8467 131.0553 131.2096 131.3351 131.7421 131.8761 132.1691 132.3155 132.8010 132.9525 133.0638 133.3150 133.5473 133.6450 133.9450 134.1956 134.4761 134.5099 134.7617 135.1180 135.1327 135.3536 135.7352 135.9453 136.1889 136.4021 136.5651 136.7664 137.0151 137.5281 137.6235 138.2389 138.6247 139.2469 139.3614 139.6992 140.4841 140.7965 141.5246 141.6606 141.7745 141.9968 142.4888 142.6617 142.9910 143.2784 143.4578 144.1267 144.3499 144.7710 145.3975 145.4984 145.5624 145.7548 146.1820 146.4450 146.6662 146.7846 147.1984 147.4293 147.8011 148.2383 148.4917 148.7180 148.9620 149.5014 149.7528 150.1418 150.5014 150.7016 150.9703 151.3608 151.6042 151.7170 152.1192 152.2070 152.5902 152.8183 152.9566 153.3262 153.6977 154.1417 154.4550 154.8557 155.1155 155.4681 156.4483 156.7254 157.2489 157.7545 158.2341 158.3679 158.5680 158.8301 158.9815 159.4215 159.7461 159.8979 160.5779 160.8972 161.2402 162.2603 162.9325 164.4743 165.1112 165.6622 166.3316 168.0061 169.3090 172.0058 172.3845 173.7376 175.1962 180.6281 185.2806 186.3650 187.1789 187.5834 190.6623 191.4057 194.9155 196.2505 204.4620 208.1873 221.3081 221.9945 222.6933 223.1656 223.7501 223.8666 226.8812 227.5187 228.8830 230.1217 294.6179 294.9161 297.1322 298.1183 312.1770 312.9872 610.8892 622.1604 624.5059 627.9123 631.8898 632.8012 634.0315 634.6568 640.6118 641.7452 646.7436 646.8841 647.7416 651.5986 651.9059 712.4645 715.1819 880.4927 896.4686 901.5145 1208.3660 1.0000000 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 37 38 Cl Cl O 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 H -0.067221 -0.076126 -0.403222 0.147821 -0.285235 -0.084607 0.290978 0.084724 -0.349988 -0.365087 -0.400105 -0.045167 -0.034290 -0.013209 0.207207 0.069814 -0.175653 0.160169 -0.175361 -0.160072 0.113916 0.128172 0.110919 0.098172 0.098996 0.095244 0.110851 0.102342 0.104155 0.112270 0.102239 0.163381 0.226279 0.213384 0.177116 0.198498 0.128056 0.145637 0.245002 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 Cl Cl O 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 H 17.0672 17.0761 8.4032 6.8522 7.2852 7.0846 5.7090 5.9153 6.3500 6.3651 6.4001 6.0452 6.0343 6.0132 5.7928 5.9302 6.1757 5.8398 6.1754 6.1601 5.8861 0.8718 0.8891 0.9018 0.9010 0.9048 0.8891 0.8977 0.8958 0.8877 0.8978 0.8366 0.7737 0.7866 0.8229 0.8015 0.8719 0.8544 0.7550 17.0000 17.0000 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 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 1.0000 -0.0672 -0.0761 -0.4032 0.1478 -0.2852 -0.0846 0.2910 0.0847 -0.3500 -0.3651 -0.4001 -0.0452 -0.0343 -0.0132 0.2072 0.0698 -0.1757 0.1602 -0.1754 -0.1601 0.1139 0.1282 0.1109 0.0982 0.0990 0.0952 0.1109 0.1023 0.1042 0.1123 0.1022 0.1634 0.2263 0.2134 0.1771 0.1985 0.1281 0.1456 0.2450 1.2579 1.2264 2.0071 3.5072 2.8669 3.5650 3.6371 4.0040 3.9291 3.9355 3.9613 3.7526 3.8640 3.6492 3.8689 3.9405 3.9363 3.9296 4.0858 4.0253 3.8700 1.0009 0.9997 1.0057 1.0073 1.0025 1.0071 1.0176 1.0011 1.0078 0.9998 1.0040 1.0159 0.9938 0.9815 0.9775 1.0215 1.0066 0.9668 1.2579 1.2264 2.0071 3.5072 2.8669 3.5650 3.6371 4.0040 3.9291 3.9355 3.9613 3.7526 3.8640 3.6492 3.8689 3.9405 3.9363 3.9296 4.0858 4.0253 3.8700 1.0009 0.9997 1.0057 1.0073 1.0025 1.0071 1.0176 1.0011 1.0078 0.9998 1.0040 1.0159 0.9938 0.9815 0.9775 1.0215 1.0066 0.9668 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1060 1.0174 0.9851 0.9765 1.0368 0.9191 1.4095 1.6647 1.3484 1.2158 0.9232 0.9258 0.9232 0.9121 0.8938 0.9147 1.0135 0.9879 0.9939 0.9878 0.9762 0.9931 0.9972 0.9994 0.9905 0.9868 1.8795 0.9153 0.9710 1.3282 1.3512 0.9331 1.4315 1.4622 0.9643 0.9449 1.3935 0.9669 1.3788 0.9783 0 15 1 20 2 7 2 32 3 4 3 11 3 14 4 17 5 14 5 17 5 38 6 7 6 8 6 9 6 10 7 11 7 21 8 22 8 23 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 31 13 15 13 16 14 33 15 18 16 19 16 34 17 35 18 20 18 36 19 20 19 37 -0.022932721 -1742.268572264995 -33.61292 26.53338 -7.07954 20.81825 -21.55453 -0.73629 -15.22396 15.52430 0.30034 7.12406 18.10792