Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl F F F 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 1 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38nClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:-4.6469,1.9037,.5562;-2.607,-2.3692,-1.4953;-.531,-1.8637,-1.7203;-1.1805,-3.0332,-.0352;2.4398,1.5947,-.2199;2.7464,-1.2442,.4354;.5348,-.8987,.83;4.0961,-2.7551,1.3035;1.566,-.5384,.1983;1.6524,.5887,-.7974;2.4227,2.8142,-.9442;-.6725,-.2188,.7179;1.2089,3.6743,-.6339;-1.7276,-.7425,-.0377;-.8739,.9649,1.4232;-2.9489,-.0853,-.088;3.9875,-1.0375,-.1355;1.2473,4.9801,-1.4132;2.884,-2.2988,1.2971;-1.516,-2.0034,-.8181;-2.0913,1.6202,1.3791;-3.1222,1.0903,.6214;4.7951,-1.9776,.4113;.6401,.9317,-1.03;2.0822,.2206,-1.7391;2.4899,2.6199,-2.0234;3.3342,3.346,-.6596;.2856,3.1389,-.8744;1.1814,3.88,.4398;-.0693,1.371,2.0219;-3.7657,-.4769,-.678;4.1892,-.266,-.857;1.22,4.8056,-2.4908;.3938,5.6111,-1.1635;2.1514,5.5526,-1.1952;2.0559,-2.6713,1.8776;-2.226,2.5398,1.9321;5.8438,-2.1372,.216; 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 1294 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 934 ENuc 2144.7158370498 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 5.571e-06 Time for diagonalization 0.668 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.157 sec Total time needed 1.829 sec 17 9 9 9 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 1 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38nClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:-4.6469,1.9037,.5562;-2.607,-2.3692,-1.4953;-.531,-1.8637,-1.7203;-1.1805,-3.0332,-.0352;2.4398,1.5947,-.2199;2.7464,-1.2442,.4354;.5348,-.8987,.83;4.0961,-2.7551,1.3035;1.566,-.5384,.1983;1.6524,.5887,-.7974;2.4227,2.8142,-.9442;-.6725,-.2188,.7179;1.2089,3.6743,-.6339;-1.7276,-.7425,-.0377;-.8739,.9649,1.4232;-2.9489,-.0853,-.088;3.9875,-1.0375,-.1355;1.2473,4.9801,-1.4132;2.884,-2.2988,1.2971;-1.516,-2.0034,-.8181;-2.0913,1.6202,1.3791;-3.1222,1.0903,.6214;4.7951,-1.9776,.4113;.6401,.9317,-1.03;2.0822,.2206,-1.7391;2.4899,2.6199,-2.0234;3.3342,3.346,-.6596;.2856,3.1389,-.8744;1.1814,3.88,.4398;-.0693,1.371,2.0219;-3.7657,-.4769,-.678;4.1892,-.266,-.857;1.22,4.8056,-2.4908;.3938,5.6111,-1.1635;2.1514,5.5526,-1.1952;2.0559,-2.6713,1.8776;-2.226,2.5398,1.9321;5.8438,-2.1372,.216; 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" 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38nClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:-4.6469,1.9037,.5562;-2.607,-2.3692,-1.4953;-.531,-1.8637,-1.7203;-1.1805,-3.0332,-.0352;2.4398,1.5947,-.2199;2.7464,-1.2442,.4354;.5348,-.8987,.83;4.0961,-2.7551,1.3035;1.566,-.5384,.1983;1.6524,.5887,-.7974;2.4227,2.8142,-.9442;-.6725,-.2188,.7179;1.2089,3.6743,-.6339;-1.7276,-.7425,-.0377;-.8739,.9649,1.4232;-2.9489,-.0853,-.088;3.9875,-1.0375,-.1355;1.2473,4.9801,-1.4132;2.884,-2.2988,1.2971;-1.516,-2.0034,-.8181;-2.0913,1.6202,1.3791;-3.1222,1.0903,.6214;4.7951,-1.9776,.4113;.6401,.9317,-1.03;2.0822,.2206,-1.7391;2.4899,2.6199,-2.0234;3.3342,3.346,-.6596;.2856,3.1389,-.8744;1.1814,3.88,.4398;-.0693,1.371,2.0219;-3.7657,-.4769,-.678;4.1892,-.266,-.857;1.22,4.8056,-2.4908;.3938,5.6111,-1.1635;2.1514,5.5526,-1.1952;2.0559,-2.6713,1.8776;-2.226,2.5398,1.9321;5.8438,-2.1372,.216; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.7s) GEPOL surface points 1566 GEPOL Volume 2433.4589 GEPOL Surface-area 1225.8036 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 1.4s -1579.97726667 2144.71583705 -3724.69310372 -6431.05905651 2706.36595280 -0.02359643 -3154.89573038 1574.91846372 2.00321210 88.999846195124 88.999846195124 177.999692390248 -123.746417707503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4395 -675.5420 -675.4649 -675.4347 -523.9192 -394.5311 -392.9368 -392.3075 -286.7438 -282.8260 -281.6524 -281.4988 -281.4840 -281.2908 -280.8282 -280.7508 -280.5626 -280.5243 -280.3695 -280.1897 -280.1266 -279.4118 -279.1806 -260.7390 -199.5747 -199.3423 -199.3363 -39.3460 -36.8295 -36.7510 -32.1080 -31.6342 -29.8065 -28.0781 -27.5405 -26.3515 -24.8808 -24.7107 -24.0866 -23.6704 -23.1547 -22.5365 -21.3550 -20.8223 -20.6584 -20.1203 -19.4895 -19.3218 -19.1796 -19.1097 -18.7675 -18.3661 -17.6388 -16.9812 -16.7719 -16.4219 -16.0644 -15.9494 -15.8383 -15.7414 -15.4529 -15.2567 -15.1398 -15.0463 -14.8378 -14.6338 -14.5623 -14.2269 -14.1938 -14.0919 -13.9820 -13.9095 -13.5389 -13.2958 -13.1560 -12.8794 -12.4645 -12.3087 -12.1365 -11.9842 -11.3753 -11.3057 -11.0765 -10.5143 -10.2416 -10.0788 -9.8987 -9.0503 -8.7687 0.4774 1.0053 1.2857 2.9404 3.1408 3.2785 3.5259 3.7769 3.9048 4.0097 4.4583 4.6049 4.7267 4.7910 4.9562 5.1253 5.3108 5.3603 5.4331 5.5887 5.8000 5.8495 6.0290 6.1156 6.3099 6.4149 6.4302 6.5906 6.7702 6.9110 7.0264 7.1546 7.4501 7.4592 7.6289 7.6844 7.8336 7.9644 8.0324 8.1676 8.3471 8.5118 8.5869 8.6879 8.8456 9.0547 9.0957 9.2459 9.2780 9.3784 9.6454 9.7215 9.8378 9.9171 10.1404 10.2854 10.3726 10.5309 10.6359 10.7196 10.8266 11.0317 11.2425 11.3902 11.4609 11.6341 11.9766 12.0451 12.1470 12.2109 12.4225 12.5039 12.5737 12.7548 12.8583 12.8872 12.9428 13.0704 13.3553 13.4709 13.6126 13.6489 13.7477 13.8273 13.9995 14.0242 14.2363 14.2690 14.4297 14.6082 14.6952 14.8015 14.8961 15.0044 15.0442 15.1056 15.2107 15.4203 15.4779 15.5441 15.8738 15.8977 15.9335 16.1373 16.2449 16.4717 16.6289 16.7348 16.9181 16.9539 17.1743 17.2487 17.5098 17.6506 17.7077 17.8734 17.9247 18.1762 18.2537 18.5515 18.6576 18.8527 18.9205 19.1927 19.3422 19.5226 19.7393 19.9838 20.2920 20.4061 20.4202 20.7024 20.9022 21.0371 21.1937 21.3548 21.5645 21.6155 21.7663 21.9739 22.0166 22.0686 22.1535 22.3249 22.5282 22.6501 22.7715 23.1396 23.1648 23.2965 23.3853 23.5454 23.7068 23.9340 24.2023 24.3837 24.6158 24.7652 24.9645 25.1774 25.3206 25.3637 25.4561 25.7930 25.8326 26.1408 26.1861 26.6188 26.7828 27.0528 27.1815 27.4665 27.7414 27.8184 27.9831 28.0998 28.2788 28.4199 28.6416 28.7782 28.9059 29.0853 29.2411 29.3459 29.4338 29.5095 29.7092 30.1161 30.2949 30.4023 30.4616 30.7138 30.8067 31.0552 31.2941 31.3533 31.6116 31.8727 32.0143 32.0750 32.1329 32.3280 32.4914 32.8161 33.0195 33.1335 33.1932 33.3896 33.5567 33.9051 34.2059 34.2986 34.5664 34.7353 34.9071 34.9812 35.3311 35.3865 35.5630 35.7877 36.0281 36.1311 36.5079 36.6151 36.8487 37.1645 37.2538 37.2544 37.4572 37.8287 37.9631 38.2559 38.4554 38.6799 38.8581 39.0233 39.2975 39.3627 39.5925 39.7945 39.9659 40.0981 40.2365 40.3634 40.5633 40.9357 41.1083 41.2291 41.4914 41.5961 41.6659 41.8724 42.0362 42.3044 42.6035 42.6673 42.7941 42.9787 43.2549 43.2634 43.3230 43.6553 43.6879 43.8388 43.9261 44.1420 44.5717 44.6657 44.6842 44.9832 45.2735 45.4294 45.6655 45.8918 46.0443 46.2894 46.4796 46.6605 46.8279 46.9650 47.0525 47.2000 47.3613 47.6446 47.6510 47.8853 48.3772 48.5457 48.7856 48.9181 49.1176 49.2274 49.7202 49.8744 50.0099 50.2841 50.4460 50.5631 50.9291 51.0493 51.2372 51.4560 51.5140 51.7805 52.0124 52.3045 52.5948 52.6932 52.9507 53.5059 53.8191 54.0069 54.3734 54.5524 54.8642 55.2543 55.4666 55.5742 55.9405 56.1643 56.3211 56.6392 56.8715 57.3334 57.4368 57.7471 57.8480 58.1450 58.1721 58.2936 58.5110 58.9250 59.3386 59.4104 59.6410 59.7475 59.8978 60.0583 60.3237 60.7263 61.0486 61.1725 61.6242 62.0776 62.2456 62.5258 62.7615 62.8367 62.9915 63.5097 63.9028 64.0866 64.2639 64.3916 64.5930 64.7031 65.0113 65.1982 65.4077 65.6448 65.7597 65.9615 66.1267 66.6501 66.8066 66.9434 67.3561 67.4970 67.6713 68.1609 68.3678 68.5099 68.8123 69.5641 69.7976 69.8583 70.2929 70.4910 71.0254 71.2910 71.5979 71.8076 72.2347 72.4526 72.6170 72.8571 73.1509 73.2588 73.5612 74.0103 74.4128 74.4691 74.6236 74.9059 75.1230 75.1585 75.3205 75.7937 76.0168 76.2678 76.6594 76.7344 77.0784 77.6704 78.1125 78.2600 78.3317 78.6322 78.8333 78.9239 79.0789 79.3290 79.4247 79.5407 79.6812 80.0420 80.2415 80.3070 80.8388 81.1176 81.2177 81.2361 81.3693 81.4129 81.5191 81.6876 81.8826 82.0486 82.3065 82.4733 82.6438 82.7151 82.9844 83.1406 83.2716 83.4438 83.5691 83.7700 83.8523 84.1715 84.2333 84.3878 84.5946 84.6844 84.7835 84.8999 85.0339 85.2879 85.4301 85.5829 85.8250 85.9844 86.0594 86.1302 86.3899 86.5702 86.6930 87.0780 87.1608 87.3994 87.4743 87.7763 87.9174 88.0470 88.1749 88.3128 88.5157 88.5919 88.8359 88.9141 89.0470 89.2258 89.4067 89.6086 89.7193 89.7448 89.8189 90.0667 90.2734 90.4030 90.6384 90.7231 90.8720 91.1024 91.1734 91.2126 91.3841 91.4685 91.6415 91.9611 92.1158 92.2397 92.4612 92.7238 92.8701 93.0754 93.3155 93.4859 93.6536 93.7132 94.1073 94.1766 94.5003 94.6909 95.0332 95.2400 95.5079 95.5636 95.8011 95.9062 96.1833 96.4646 96.6439 96.7576 96.9860 97.0824 97.4766 97.5586 97.7637 98.0681 98.2562 98.5290 98.6288 98.7936 99.0942 99.2444 99.3962 99.6103 99.8012 99.9560 100.2587 100.4210 100.5428 100.7611 101.1333 101.4311 101.6967 101.8312 102.1061 102.2987 102.5479 102.5848 102.9387 103.3953 103.4440 103.6336 103.7570 103.8395 104.2144 104.4939 104.8325 104.8724 105.0581 105.1717 105.4104 105.5244 105.9848 106.1145 106.1827 106.4397 106.4884 106.6442 106.9235 106.9926 107.1979 107.4039 107.5780 107.8321 107.9740 108.1616 108.2235 108.4277 108.6098 109.0032 109.0458 109.3886 109.6673 109.7586 110.0448 110.0796 110.1868 110.4029 110.6527 110.8839 110.9737 111.1728 111.3150 111.4254 111.5515 111.9511 112.0194 112.2315 112.4203 112.6374 112.8052 112.9669 113.5087 113.5468 113.7775 114.0022 114.3082 114.6536 114.7057 115.0253 115.0996 115.2894 115.3880 115.5680 115.8758 115.9653 116.2439 116.5239 117.0384 117.1675 117.2678 117.6623 117.9450 118.1485 118.2173 118.3552 118.5296 119.0260 119.1059 119.3901 119.8124 119.8728 120.1390 120.3119 120.6878 120.8703 120.9405 121.0829 121.1599 121.4450 121.7567 122.0081 122.1781 122.5462 122.7534 122.8437 123.1751 123.3989 123.4232 123.8109 124.4724 124.7628 125.4013 126.0701 126.4438 126.6510 126.8491 127.2833 127.5797 127.8900 127.9957 128.3252 128.8707 129.6234 129.7021 130.0905 130.5149 130.7905 131.0788 131.2708 131.5307 131.6440 132.1797 132.6378 132.7345 133.0383 133.6541 133.9920 134.0599 134.2321 134.5342 134.7751 135.2499 135.4097 135.5313 135.7110 135.9384 136.0942 136.6380 136.9992 137.1196 137.6622 137.8514 137.8716 138.1003 138.5159 139.0056 139.1396 139.1743 140.2474 140.5438 140.8063 141.1117 141.6089 141.8617 142.3114 142.4356 142.7888 143.0240 143.5669 143.8858 144.1735 144.2259 144.6743 144.7859 145.4686 146.2330 146.3482 146.8383 147.1217 147.1759 147.3914 147.7612 148.1152 148.1893 148.4131 148.4910 148.8640 149.1560 149.4010 149.8457 150.2633 150.7860 150.9162 151.3423 151.6289 151.8192 152.4111 152.4446 152.7770 152.9830 153.0537 153.4214 153.6247 154.0213 154.4029 154.9555 155.1663 155.2727 155.4622 155.8895 156.2168 156.4731 156.9792 157.8218 158.1497 158.2942 158.4236 158.9097 159.8300 160.0380 161.2304 162.2157 162.5030 162.9863 165.1142 165.6392 166.6712 168.3344 169.0750 169.8977 170.3321 171.3743 173.1242 174.9463 175.7989 176.9069 177.8786 187.4374 187.7176 188.3119 188.4677 188.6274 188.8309 188.9757 189.1251 189.3179 189.4402 189.6429 190.4840 192.4097 192.4775 193.5276 194.5628 195.4218 195.6224 196.7227 202.7145 202.9054 203.1520 205.0467 205.7385 206.3243 209.1391 210.1680 221.4829 222.8818 223.3532 227.2179 227.9027 228.8647 229.0874 229.5112 232.9298 233.7251 235.7852 238.8042 240.8868 241.6221 244.6071 246.2463 247.4716 247.8764 250.6162 251.8803 294.7475 297.3446 312.4226 615.2274 625.8318 626.0501 629.1165 632.8037 635.2490 636.7677 637.1231 639.1308 640.4920 641.3971 645.9324 646.0137 646.8262 652.9848 713.4736 883.4597 895.6402 906.1543 1211.1242 1558.4056 1560.4273 1566.2655 -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 37 Cl F F F 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 -0.086869 -0.177054 -0.181624 -0.173952 -0.363895 -0.032804 -0.311305 -0.373544 0.261144 -0.029321 0.020921 0.109262 -0.064573 -0.144077 -0.221954 -0.084626 -0.124556 -0.277891 0.068015 0.559151 -0.099448 0.086412 -0.122545 0.130920 0.143707 0.076263 0.102083 0.045511 0.061423 0.149776 0.134433 0.178819 0.084520 0.094290 0.083040 0.165687 0.148217 0.166447 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 Cl F F F 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 17.0869 9.1771 9.1816 9.1740 8.3639 7.0328 7.3113 7.3735 5.7389 6.0293 5.9791 5.8907 6.0646 6.1441 6.2220 6.0846 6.1246 6.2779 5.9320 5.4408 6.0994 5.9136 6.1225 0.8691 0.8563 0.9237 0.8979 0.9545 0.9386 0.8502 0.8656 0.8212 0.9155 0.9057 0.9170 0.8343 0.8518 0.8336 17.0000 9.0000 9.0000 9.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0869 -0.1771 -0.1816 -0.1740 -0.3639 -0.0328 -0.3113 -0.3735 0.2611 -0.0293 0.0209 0.1093 -0.0646 -0.1441 -0.2220 -0.0846 -0.1246 -0.2779 0.0680 0.5592 -0.0994 0.0864 -0.1225 0.1309 0.1437 0.0763 0.1021 0.0455 0.0614 0.1498 0.1344 0.1788 0.0845 0.0943 0.0830 0.1657 0.1482 0.1664 1.2169 1.1270 1.1121 1.1275 1.9274 3.3499 3.0035 3.1178 3.8663 3.9680 3.9208 3.9345 3.8540 3.8330 3.9845 3.9796 3.9225 3.9621 4.0188 4.4262 3.9662 3.8642 4.0356 0.9908 0.9880 0.9958 0.9957 1.0128 1.0120 1.0065 1.0241 0.9950 1.0005 1.0019 1.0018 1.0139 1.0012 0.9997 1.2169 1.1270 1.1121 1.1275 1.9274 3.3499 3.0035 3.1178 3.8663 3.9680 3.9208 3.9345 3.8540 3.8330 3.9845 3.9796 3.9225 3.9621 4.0188 4.4262 3.9662 3.8642 4.0356 0.9908 0.9880 0.9958 0.9957 1.0128 1.0120 1.0065 1.0241 0.9950 1.0005 1.0019 1.0018 1.0139 1.0012 0.9997 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0069 1.1407 1.1062 1.1404 0.9364 0.9351 1.0681 1.1070 1.1708 1.7871 1.0686 1.7494 1.3026 0.9457 0.9889 0.9665 0.9542 1.0029 0.9759 1.3646 1.3562 0.9403 0.9964 0.9917 1.4011 1.0040 1.4331 0.9906 1.4007 0.9501 1.7120 0.9499 0.9935 0.9950 0.9948 0.9550 1.3704 0.9764 0.9730 0 21 1 19 2 19 3 19 4 9 4 10 5 8 5 16 5 18 6 8 6 11 7 18 7 22 8 9 9 23 9 24 10 12 10 25 10 26 11 13 11 14 12 17 12 27 12 28 13 15 13 19 14 20 14 29 15 21 15 30 16 22 16 31 17 32 17 33 17 34 18 35 20 21 20 36 22 37 -0.018934460 -1579.996201126047 28.97336 -29.07343 -0.10007 30.96348 -28.22990 2.73358 -3.51436 2.29715 -1.21721 2.99400 7.61015