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 36 37 38 Cl Cl O 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 1 1 2 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 5 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:.4914,1.9765,1.2818;4.9772,-.1108,-.6587;-1.4362,-1.7474,-.3592;-1.6144,.0238,.9562;-1.3234,1.7193,-1.4981;-2.0167,2.6694,-.8636;-.2291,3.5551,-1.8928;-1.0528,-.4063,-.2401;-1.4956,-2.3033,.9565;-1.4641,-1.0571,1.8607;-2.7451,-3.1517,1.087;-1.6845,.3294,-1.4257;.4752,-.2937,-.2629;-2.7805,-3.932,2.3953;1.2183,.7134,.3517;1.1809,-1.2326,-1.0141;-4.0253,-4.7975,2.5152;2.6017,.7702,.2384;2.5566,-1.1949,-1.1494;-.2597,2.2616,-2.0952;3.258,-.1864,-.5126;-1.3227,3.7441,-1.1296;-.6085,-2.9223,1.1302;-2.287,-1.0203,2.575;-.524,-.9825,2.4153;-2.7836,-3.8555,.2505;-3.6298,-2.5114,1.0072;-2.7691,.2563,-1.3627;-1.3683,-.1527,-2.3499;-2.736,-3.2448,3.2455;-1.8888,-4.5614,2.4659;.642,-2.0242,-1.5153;-4.9334,-4.1931,2.4848;-4.0836,-5.5207,1.6999;-4.0325,-5.3558,3.4517;3.1536,1.5592,.73;3.0659,-1.942,-1.7413;.4407,1.6871,-2.6813;-1.6246,4.7135,-.7656; 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 1269 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 942 ENuc 2187.5325453116 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 6.544e-06 Time for diagonalization 0.417 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.181 sec Total time needed 0.602 sec 17 17 8 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 1 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:.4914,1.9765,1.2818;4.9772,-.1108,-.6587;-1.4362,-1.7474,-.3592;-1.6144,.0238,.9562;-1.3234,1.7193,-1.4981;-2.0167,2.6694,-.8636;-.2291,3.5551,-1.8928;-1.0528,-.4063,-.2401;-1.4956,-2.3033,.9565;-1.4641,-1.0571,1.8607;-2.7451,-3.1517,1.087;-1.6845,.3294,-1.4257;.4752,-.2937,-.2629;-2.7805,-3.932,2.3953;1.2183,.7134,.3517;1.1809,-1.2326,-1.0141;-4.0253,-4.7975,2.5152;2.6017,.7702,.2384;2.5566,-1.1949,-1.1494;-.2597,2.2616,-2.0952;3.258,-.1864,-.5126;-1.3227,3.7441,-1.1296;-.6085,-2.9223,1.1302;-2.287,-1.0203,2.575;-.524,-.9825,2.4153;-2.7836,-3.8555,.2505;-3.6298,-2.5114,1.0072;-2.7691,.2563,-1.3627;-1.3683,-.1527,-2.3499;-2.736,-3.2448,3.2455;-1.8888,-4.5614,2.4659;.642,-2.0242,-1.5153;-4.9334,-4.1931,2.4848;-4.0836,-5.5207,1.6999;-4.0325,-5.3558,3.4517;3.1536,1.5592,.73;3.0659,-1.942,-1.7413;.4407,1.6871,-2.6813;-1.6246,4.7135,-.7656; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:.4914,1.9765,1.2818;4.9772,-.1108,-.6587;-1.4362,-1.7474,-.3592;-1.6144,.0238,.9562;-1.3234,1.7193,-1.4981;-2.0167,2.6694,-.8636;-.2291,3.5551,-1.8928;-1.0528,-.4063,-.2401;-1.4956,-2.3033,.9565;-1.4641,-1.0571,1.8607;-2.7451,-3.1517,1.087;-1.6845,.3294,-1.4257;.4752,-.2937,-.2629;-2.7805,-3.932,2.3953;1.2183,.7134,.3517;1.1809,-1.2326,-1.0141;-4.0253,-4.7975,2.5152;2.6017,.7702,.2384;2.5566,-1.1949,-1.1494;-.2597,2.2616,-2.0952;3.258,-.1864,-.5126;-1.3227,3.7441,-1.1296;-.6085,-2.9223,1.1302;-2.287,-1.0203,2.575;-.524,-.9825,2.4153;-2.7836,-3.8555,.2505;-3.6298,-2.5114,1.0072;-2.7691,.2563,-1.3627;-1.3683,-.1527,-2.3499;-2.736,-3.2448,3.2455;-1.8888,-4.5614,2.4659;.642,-2.0242,-1.5153;-4.9334,-4.1931,2.4848;-4.0836,-5.5207,1.6999;-4.0325,-5.3558,3.4517;3.1536,1.5592,.73;3.0659,-1.942,-1.7413;.4407,1.6871,-2.6813;-1.6246,4.7135,-.7656; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1552 GEPOL Volume 2471.2586 GEPOL Surface-area 1203.8827 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1817.03331469 2187.53254531 -4004.56586000 -6840.71855680 2836.15269680 -0.03211694 -3628.96128697 1811.92797228 2.00281763 88.999934370409 88.999934370409 177.999868740818 -128.818059259726 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4834 -2765.3365 -523.9981 -523.9731 -394.9924 -393.2011 -392.3599 -283.1686 -281.8864 -281.7678 -281.4628 -281.1248 -281.0522 -280.9434 -280.8738 -280.5110 -280.3177 -280.2140 -280.1540 -279.3542 -279.3348 -279.0250 -260.7842 -260.6420 -199.6197 -199.4803 -199.3890 -199.3801 -199.2499 -199.2302 -33.7083 -33.1386 -30.8121 -28.2821 -28.1653 -27.2381 -26.5233 -25.9426 -25.3726 -24.3787 -23.7359 -23.3538 -22.8966 -21.6990 -20.6865 -20.2819 -20.1996 -19.7323 -19.4515 -19.0332 -18.6945 -17.8195 -17.5083 -17.1012 -16.5264 -16.3782 -16.0828 -15.7078 -15.5443 -15.2475 -14.9948 -14.9073 -14.6070 -14.4214 -14.2554 -14.1338 -13.9790 -13.6852 -13.3640 -13.2444 -13.0683 -12.8403 -12.7938 -12.4282 -12.1220 -11.9120 -11.7165 -11.6139 -11.5452 -11.4425 -11.2974 -11.1770 -10.7144 -10.6746 -10.2804 -10.1573 -9.8124 -9.5244 -9.1658 1.0024 1.1379 2.1528 2.5817 3.2983 3.4286 3.6388 3.8026 3.9289 4.1957 4.2254 4.5677 4.5768 4.6847 4.8341 5.0330 5.0785 5.1165 5.2337 5.2766 5.5756 5.6614 5.7789 6.0248 6.1005 6.2565 6.4276 6.4359 6.4968 6.7034 6.7627 6.9487 7.0446 7.2781 7.5249 7.8168 7.9400 7.9723 8.0638 8.2019 8.2854 8.4372 8.4848 8.5886 8.7153 8.8210 9.0623 9.1262 9.2568 9.4008 9.4964 9.5485 9.8098 9.9095 10.1806 10.2147 10.3395 10.3669 10.5634 10.7207 10.7526 10.8881 11.1015 11.1900 11.3194 11.3858 11.5744 11.7225 11.8282 11.9667 12.0349 12.1190 12.2336 12.3547 12.3932 12.5767 12.6512 12.7791 12.9633 13.0908 13.1192 13.3232 13.3897 13.5461 13.6104 13.8289 13.8600 13.9850 14.0722 14.1352 14.2561 14.3824 14.5122 14.5387 14.6436 14.7481 14.8110 14.8621 15.1233 15.1623 15.2962 15.3728 15.4447 15.5270 15.6014 15.7411 15.8823 15.9321 16.1172 16.2671 16.5058 16.6117 16.6840 16.9017 16.9775 17.1222 17.3334 17.4474 17.7711 17.8200 17.9892 18.1245 18.2539 18.4248 18.5099 18.6201 18.8026 18.8970 19.0574 19.2343 19.5276 19.5909 19.8949 20.0842 20.1590 20.4968 20.6757 20.7765 20.8960 21.1029 21.2655 21.4328 21.6849 21.8784 22.0073 22.0967 22.1595 22.4409 22.6941 22.9903 23.0811 23.1592 23.3097 23.5302 23.6054 23.6717 23.7422 23.9635 24.2599 24.4461 24.6132 24.7526 24.8761 25.0510 25.2082 25.3487 25.6207 25.9554 25.9797 26.2279 26.4746 26.8338 27.0902 27.2695 27.4110 27.5892 27.8135 28.0734 28.3827 28.4782 28.5431 28.6964 28.7842 28.9704 29.1074 29.2058 29.4140 29.5408 29.8020 29.9570 30.0958 30.2168 30.3788 30.4516 30.6094 30.7361 30.9425 31.1883 31.2420 31.4741 31.6917 31.8020 32.0875 32.2011 32.4409 32.6836 32.8389 32.9173 33.1372 33.3616 33.7081 33.8142 33.9742 34.0946 34.4467 34.5273 34.6987 34.9518 35.0088 35.2006 35.4515 35.6699 35.9041 36.0899 36.1491 36.3157 36.4875 36.5817 36.8081 36.9496 37.0943 37.5421 37.6602 37.7254 37.8596 38.0739 38.2202 38.3622 38.4982 38.6594 38.8722 38.8822 39.1689 39.3477 39.5870 39.8520 39.9001 40.1719 40.3150 40.4299 40.6102 40.8433 41.0391 41.2161 41.3391 41.4390 41.8017 41.9445 42.0509 42.1023 42.4359 42.5011 42.6740 42.8208 42.9648 43.2295 43.3396 43.4230 43.5273 43.7482 43.8024 43.8876 43.9967 44.0801 44.2054 44.5966 44.8131 44.9235 45.2878 45.3634 45.5985 45.7491 45.9354 46.0047 46.2295 46.3453 46.5824 46.7110 46.8671 47.0628 47.2255 47.3247 47.7535 47.8768 47.9969 48.1772 48.3869 48.6652 48.9794 49.0704 49.3060 49.6295 49.9109 50.0358 50.2611 50.5039 50.9195 51.0194 51.1219 51.3384 51.4632 51.8378 51.8825 52.0746 52.1228 52.4763 52.6112 52.7871 53.0690 53.4764 53.5660 54.0690 54.2179 54.3633 54.7411 55.2849 55.4248 55.6308 55.8076 55.9677 56.0902 56.4723 56.8445 57.1892 57.3043 57.6024 57.6284 57.8436 57.9277 58.0269 58.3031 58.5766 58.7507 58.8599 59.3455 59.3681 59.6556 59.7053 59.8832 59.9388 60.0902 60.3784 60.8397 60.8784 61.2250 61.4825 61.6175 61.8814 61.9609 62.2502 62.2748 62.7255 62.9258 63.2538 63.5369 63.9138 64.2894 64.5510 64.6640 64.9586 65.2345 65.3723 65.6287 65.8489 66.0214 66.2527 66.3057 66.5059 66.5606 66.9004 67.0648 67.4226 67.8175 67.9523 68.3836 68.5105 68.8783 69.1787 69.4483 69.7581 70.2089 70.2822 70.7653 70.8927 71.3151 71.5244 71.8696 72.0562 72.5313 73.0031 73.1794 73.3355 73.7404 74.0573 74.3980 74.6145 74.9145 75.1887 75.2355 75.7904 75.9714 76.1050 76.3574 76.4761 76.7305 76.9242 77.1688 77.3822 77.5914 77.7789 78.0855 78.4492 78.6961 79.0921 79.3243 79.4399 79.5039 79.7605 79.8302 80.0236 80.3244 80.4805 80.5819 80.6287 80.8640 80.9690 81.1646 81.3582 81.4756 81.5821 81.7190 81.8578 81.8977 82.2545 82.4863 82.5450 82.7070 82.8893 83.1216 83.1667 83.4507 83.5416 83.8008 83.8637 84.0973 84.2412 84.5244 84.6469 84.8112 85.0735 85.2901 85.4035 85.5389 85.7677 86.1262 86.2749 86.4227 86.5522 86.8158 86.8940 87.0306 87.1847 87.4136 87.6575 87.7555 87.9410 88.2115 88.2827 88.3721 88.4860 88.5570 88.6998 88.8589 89.0630 89.2085 89.3456 89.4345 89.6363 89.8183 90.1189 90.2717 90.2822 90.5195 90.5777 90.7159 90.8155 91.0010 91.2131 91.2502 91.7442 91.7505 92.0190 92.2022 92.4727 92.7116 92.8815 93.0885 93.1918 93.2764 93.5064 93.7245 94.1572 94.2809 94.4524 94.6052 94.9124 94.9643 95.0023 95.2879 95.4937 95.8016 95.8467 96.0884 96.1380 96.4008 96.7075 96.9276 97.0392 97.1157 97.4871 97.8818 97.9300 98.2920 98.3878 98.6147 98.7320 98.9324 99.2253 99.3291 99.6279 99.7615 99.8632 100.1104 100.3549 100.5003 100.8499 101.1541 101.3099 101.4884 101.5703 101.6876 101.9107 102.0138 102.3330 102.4874 102.6393 102.7291 102.9494 103.1792 103.3977 103.4951 103.7156 104.1732 104.3140 104.3984 104.9200 105.0024 105.0340 105.3703 105.5168 105.7140 106.1487 106.2425 106.3972 106.5349 106.8464 107.2081 107.2694 107.3825 107.4317 107.6288 107.7443 107.9029 108.1138 108.2829 108.5001 108.6122 108.7396 109.0223 109.2270 109.3678 109.5643 109.7449 110.0883 110.1888 110.2351 110.5757 110.6632 110.8792 110.9875 111.2442 111.4825 111.5519 111.9652 112.0945 112.2438 112.4000 112.5631 112.6831 113.1077 113.2936 113.3305 113.5952 113.7190 114.1417 114.2367 114.2586 114.4644 115.0082 115.0966 115.3492 115.5914 115.6677 115.8822 116.0338 116.1800 116.5619 116.6598 116.9461 117.1165 117.3615 117.4684 117.5453 117.9382 118.1051 118.2405 118.6676 118.7628 119.0911 119.2974 119.3428 119.5686 119.8320 120.1761 120.3109 120.3770 120.5004 120.8695 121.3202 121.6578 121.8757 122.0423 122.2777 122.6792 122.7036 122.8198 123.1509 123.2559 123.7982 123.9030 124.2981 124.6632 124.8838 125.6094 125.7087 126.0910 126.5038 126.9181 127.2591 127.8688 127.9299 128.1159 128.5449 128.8963 129.1182 129.4144 129.9917 130.1161 130.7575 130.8092 130.9209 131.5197 131.6574 131.8681 131.9875 132.3457 132.4144 132.7867 133.0621 133.2749 133.5109 133.8326 133.9491 134.3171 134.4484 134.6797 134.7640 134.9348 135.3751 135.5352 135.7861 135.9607 136.2178 136.4231 136.5506 137.0261 137.2574 137.2736 137.6043 137.8617 137.9507 138.1857 138.4453 138.7801 139.1268 139.5302 139.7934 140.1291 140.3336 140.6512 141.2309 141.3417 141.7739 142.3619 142.4976 142.9439 142.9669 143.2098 143.5364 143.9902 144.3648 144.8915 145.2611 145.4239 145.9776 146.0753 146.4826 146.7167 146.7449 147.0921 147.2892 147.4504 148.0108 148.5212 148.7474 148.9656 149.1750 149.4746 149.5532 149.7331 150.3766 150.5968 151.0323 151.5700 151.8015 152.3927 152.6738 152.9560 153.2672 153.2973 153.4381 153.7870 154.2019 154.3674 154.8553 154.8776 155.0793 155.6626 155.8823 156.1890 156.5617 156.8984 157.0070 157.2032 157.9581 158.1036 158.2007 158.3997 158.9387 159.2120 159.4130 159.6121 160.1011 160.3641 160.6843 161.3321 161.5318 161.8537 164.3476 165.4162 165.5923 166.7290 167.3524 168.7964 169.8833 171.2645 172.1468 172.8766 174.0389 174.7370 175.9489 177.1869 178.5048 183.0258 188.5867 189.0206 190.4381 193.4040 194.9086 196.2518 197.0188 201.3884 205.2309 205.7932 208.3501 221.4411 222.8292 223.2695 223.6560 224.6355 225.4960 227.2904 228.3947 229.2510 230.8690 294.6965 297.0332 297.2926 300.4552 312.3712 313.8940 613.5585 622.9249 628.2740 632.0696 632.8579 634.1206 635.7552 638.3644 639.4712 640.6981 641.7439 643.3555 646.2296 649.8365 651.8248 713.0816 718.1005 877.5510 883.3889 902.0431 1215.1771 1217.8053 -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 38 Cl Cl O 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 -0.069192 -0.082452 -0.407358 -0.365448 0.105040 -0.340366 -0.398797 0.587035 0.145541 -0.003080 -0.161252 -0.064129 -0.137570 -0.084113 -0.024559 -0.166648 -0.286711 -0.107689 -0.178855 0.038283 0.104264 0.053153 0.091317 0.109199 0.097811 0.073698 0.074774 0.120537 0.140662 0.061153 0.064823 0.147254 0.080777 0.081446 0.091909 0.120539 0.148807 0.179925 0.160271 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 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 17.0692 17.0825 8.4074 8.3654 6.8950 7.3404 7.3988 5.4130 5.8545 6.0031 6.1613 6.0641 6.1376 6.0841 6.0246 6.1666 6.2867 6.1077 6.1789 5.9617 5.8957 5.9468 0.9087 0.8908 0.9022 0.9263 0.9252 0.8795 0.8593 0.9388 0.9352 0.8527 0.9192 0.9186 0.9081 0.8795 0.8512 0.8201 0.8397 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 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0692 -0.0825 -0.4074 -0.3654 0.1050 -0.3404 -0.3988 0.5870 0.1455 -0.0031 -0.1613 -0.0641 -0.1376 -0.0841 -0.0246 -0.1666 -0.2867 -0.1077 -0.1789 0.0383 0.1043 0.0532 0.0913 0.1092 0.0978 0.0737 0.0748 0.1205 0.1407 0.0612 0.0648 0.1473 0.0808 0.0814 0.0919 0.1205 0.1488 0.1799 0.1603 1.2496 1.2219 1.9784 1.9934 3.3692 2.8711 3.0172 3.8765 3.8307 3.8998 3.9609 3.8215 3.5720 3.8648 3.9410 3.9855 3.9440 4.0480 4.0368 4.0863 3.8721 4.0618 1.0043 0.9988 1.0015 1.0163 1.0113 1.0302 1.0025 1.0105 1.0090 1.0234 1.0006 1.0002 1.0031 1.0261 1.0047 0.9897 0.9964 1.2496 1.2219 1.9784 1.9934 3.3692 2.8711 3.0172 3.8765 3.8307 3.8998 3.9609 3.8215 3.5720 3.8648 3.9410 3.9855 3.9440 4.0480 4.0368 4.0863 3.8721 4.0618 1.0043 0.9988 1.0015 1.0163 1.0113 1.0302 1.0025 1.0105 1.0090 1.0234 1.0006 1.0002 1.0031 1.0261 1.0047 0.9897 0.9964 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0801 1.0122 0.9675 0.8952 1.0142 0.9335 1.0544 0.8628 1.3565 1.6470 1.5849 1.3694 0.8919 0.9162 0.9223 0.9534 0.9947 0.9819 1.0038 0.9359 1.0013 0.9976 0.9925 1.0011 1.2321 1.3256 0.9322 1.0028 0.9992 1.4247 1.4877 0.9745 0.9958 0.9958 1.0003 1.3960 0.9648 1.3712 0.9783 0.9588 0.9656 0 14 1 20 2 7 2 8 3 7 3 9 4 5 4 11 4 19 5 21 6 19 6 21 7 11 7 12 8 9 8 10 8 22 9 23 9 24 10 13 10 25 10 26 11 27 11 28 12 14 12 15 13 16 13 29 13 30 14 17 15 18 15 31 16 32 16 33 16 34 17 20 17 35 18 20 18 36 19 37 21 38 -0.022316156 -1817.055630844621 -31.85831 31.74091 -0.11740 -30.33073 27.49633 -2.83441 9.42491 -9.34984 0.07507 2.83783 7.21319