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:.7874,-1.9637,-1.4856;5.0578,1.0901,-.5988;-.9814,-1.4782,.8009;-1.116,.5653,1.7037;-1.4686,1.7368,-.9093;-2.2272,2.6432,-.287;-.6827,3.6553,-1.5634;-.742,-.1233,.549;-1.9034,-1.6032,1.8882;-2.1964,-.1535,2.2702;-3.1334,-2.3892,1.4886;-1.6022,.3263,-.6538;.7289,.132,.2768;-2.8402,-3.8264,1.08;1.4736,-.6273,-.6249;1.3692,1.2084,.8849;-4.1042,-4.5909,.7196;2.8038,-.3425,-.8962;2.6942,1.5164,.629;-.5504,2.3553,-1.6534;3.4027,.7307,-.2617;-1.7216,3.7697,-.7149;-1.386,-2.1185,2.7043;-3.1569,.1893,1.8684;-2.1989,.0113,3.3462;-3.6538,-1.867,.6783;-3.8165,-2.3848,2.3446;-2.656,.1119,-.4768;-1.3158,-.2177,-1.5522;-2.3227,-4.337,1.8976;-2.1543,-3.8337,.2294;.8286,1.8344,1.5795;-3.88,-5.6189,.4331;-4.7998,-4.6274,1.5599;-4.6253,-4.1231,-.1178;3.3588,-.9516,-1.5957;3.1582,2.3604,1.1192;.1725,1.8275,-2.2557;-2.1247,4.7209,-.4046; 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 2174.8409019984 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 6.816e-06 Time for diagonalization 0.338 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.188 sec Total time needed 0.529 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:.7874,-1.9637,-1.4856;5.0578,1.0901,-.5988;-.9814,-1.4782,.8009;-1.116,.5653,1.7037;-1.4686,1.7368,-.9093;-2.2272,2.6432,-.287;-.6827,3.6553,-1.5633;-.742,-.1233,.549;-1.9034,-1.6032,1.8882;-2.1964,-.1535,2.2702;-3.1334,-2.3892,1.4886;-1.6022,.3263,-.6538;.7289,.132,.2768;-2.8402,-3.8264,1.08;1.4736,-.6273,-.6249;1.3692,1.2084,.8849;-4.1042,-4.5909,.7196;2.8038,-.3425,-.8962;2.6942,1.5164,.629;-.5504,2.3553,-1.6534;3.4027,.7307,-.2617;-1.7216,3.7697,-.7149;-1.386,-2.1185,2.7043;-3.1569,.1893,1.8684;-2.1989,.0113,3.3462;-3.6538,-1.867,.6783;-3.8165,-2.3848,2.3446;-2.656,.1119,-.4768;-1.3158,-.2177,-1.5522;-2.3227,-4.337,1.8976;-2.1543,-3.8337,.2294;.8286,1.8344,1.5795;-3.88,-5.6189,.4331;-4.7998,-4.6274,1.5599;-4.6253,-4.1231,-.1178;3.3588,-.9516,-1.5957;3.1582,2.3604,1.1192;.1725,1.8275,-2.2557;-2.1247,4.7209,-.4046; 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:.7874,-1.9637,-1.4856;5.0578,1.0901,-.5988;-.9814,-1.4782,.8009;-1.116,.5653,1.7037;-1.4686,1.7368,-.9093;-2.2272,2.6432,-.287;-.6827,3.6553,-1.5634;-.742,-.1233,.549;-1.9034,-1.6032,1.8882;-2.1964,-.1535,2.2702;-3.1334,-2.3892,1.4886;-1.6022,.3263,-.6538;.7289,.132,.2768;-2.8402,-3.8264,1.08;1.4736,-.6273,-.6249;1.3692,1.2084,.8849;-4.1042,-4.5909,.7196;2.8038,-.3425,-.8962;2.6942,1.5164,.629;-.5504,2.3553,-1.6534;3.4027,.7307,-.2617;-1.7216,3.7697,-.7149;-1.386,-2.1185,2.7043;-3.1569,.1893,1.8684;-2.1989,.0113,3.3462;-3.6538,-1.867,.6783;-3.8165,-2.3848,2.3446;-2.656,.1119,-.4768;-1.3158,-.2177,-1.5522;-2.3227,-4.337,1.8976;-2.1543,-3.8337,.2294;.8286,1.8344,1.5795;-3.88,-5.6189,.4331;-4.7998,-4.6274,1.5599;-4.6253,-4.1231,-.1178;3.3588,-.9516,-1.5957;3.1582,2.3604,1.1192;.1725,1.8275,-2.2557;-2.1247,4.7209,-.4046; 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 1371 GEPOL Volume 2511.6430 GEPOL Surface-area 1222.7636 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1817.03317237 2174.84090200 -3991.87407437 -6815.17487786 2823.30080349 -0.02735665 -3628.96882885 1811.93565648 2.00281330 89.000110698879 89.000110698879 178.000221397759 -128.819569410985 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 -2765.4886 -2765.4585 -524.0707 -523.8309 -394.9804 -393.2192 -392.3683 -283.1838 -281.9198 -281.7822 -281.4678 -281.0732 -280.9605 -280.9437 -280.8842 -280.5880 -280.3599 -280.2427 -280.1733 -279.3491 -279.2573 -279.0039 -260.7895 -260.7622 -199.6249 -199.6007 -199.3944 -199.3851 -199.3686 -199.3522 -33.6400 -33.1427 -30.7764 -28.3340 -28.1679 -27.3013 -26.4954 -25.9990 -25.3481 -24.4027 -23.7262 -23.2543 -23.1348 -21.7158 -20.7698 -20.2453 -20.0709 -19.7735 -19.4327 -19.0708 -18.5844 -17.8734 -17.5506 -17.2445 -16.5643 -16.4299 -15.8948 -15.6701 -15.4667 -15.2298 -14.9504 -14.7844 -14.7043 -14.6095 -14.2694 -14.1332 -13.9672 -13.7200 -13.4464 -13.2627 -12.9994 -12.8418 -12.7196 -12.5372 -12.4095 -11.9108 -11.8025 -11.6447 -11.4244 -11.2984 -11.2017 -11.0276 -10.8936 -10.7065 -10.4551 -10.1385 -9.6902 -9.4465 -9.2253 1.0089 1.1303 2.1492 2.5283 3.3658 3.4096 3.6907 3.7125 3.9656 3.9934 4.2269 4.4986 4.6427 4.8465 4.9902 5.0805 5.2003 5.2459 5.2697 5.3829 5.4655 5.5390 5.8191 5.8992 6.0857 6.1102 6.2067 6.2864 6.4241 6.7784 6.8674 6.9786 7.1008 7.2836 7.5539 7.6271 7.7331 7.8817 8.0030 8.1143 8.1485 8.4290 8.5894 8.7720 8.9030 8.9355 8.9556 9.1623 9.2339 9.3617 9.4811 9.6022 9.8328 9.9220 10.1086 10.2568 10.4186 10.6187 10.6469 10.7503 10.8348 10.9125 11.0324 11.1776 11.2461 11.3833 11.5034 11.6156 11.8853 11.9212 11.9652 12.1294 12.1916 12.3398 12.4745 12.5315 12.6914 12.7674 12.9351 12.9795 13.0200 13.1405 13.2309 13.3887 13.7291 13.8237 13.9443 14.0650 14.2212 14.2671 14.3159 14.3893 14.4726 14.5658 14.7201 14.7772 14.8896 14.9287 15.0134 15.0795 15.1699 15.3004 15.5415 15.6112 15.7340 15.9013 15.9540 16.0957 16.2692 16.3346 16.5075 16.6340 16.7847 16.8499 17.0108 17.0632 17.2164 17.4270 17.5430 17.7479 17.9977 18.1383 18.2890 18.4523 18.4856 18.5888 18.7504 18.8751 18.9579 19.2540 19.3687 19.5749 19.8670 20.0572 20.1709 20.4017 20.5052 20.7483 20.7906 20.9193 20.9852 21.4401 21.5010 21.6439 21.9029 22.1053 22.2101 22.4206 22.5488 22.7255 22.8385 23.0152 23.2806 23.4627 23.5681 23.7248 23.7756 24.0729 24.1281 24.3146 24.5447 24.6573 24.8505 25.0680 25.2220 25.3876 25.5554 25.8349 26.0785 26.4722 26.5383 26.8556 26.9492 27.2989 27.3650 27.5610 27.5870 28.1123 28.2125 28.3300 28.3428 28.5729 28.7976 28.8039 28.9288 29.1381 29.3499 29.4729 29.6636 29.9514 29.9952 30.2024 30.4306 30.4996 30.6344 30.7378 30.8951 31.0990 31.1997 31.4843 31.8429 31.9394 32.1111 32.1771 32.4558 32.4700 32.6867 32.9172 33.1205 33.2608 33.4308 33.6678 33.8077 34.0402 34.3011 34.5860 34.7723 34.8724 34.9867 35.1719 35.4215 35.6093 35.6859 36.0249 36.0787 36.3184 36.6239 36.8979 37.0702 37.2089 37.3496 37.4602 37.6263 37.6569 37.9889 38.2330 38.3494 38.5088 38.7556 38.8550 39.0918 39.1750 39.4230 39.5936 39.8994 39.9619 40.1445 40.2600 40.5344 40.6020 40.7647 41.0857 41.1543 41.2883 41.5867 41.6816 41.8355 41.9153 42.1053 42.2184 42.3802 42.5409 42.6474 42.6730 42.8102 42.9228 43.0586 43.1217 43.3452 43.5813 43.8215 43.9090 44.2185 44.2668 44.3420 44.5604 44.6879 45.0191 45.0813 45.3092 45.5058 45.6194 45.8781 45.9100 46.1809 46.3980 46.4891 46.5661 46.8133 47.0576 47.3838 47.4483 47.5952 47.9149 48.2753 48.3276 48.4936 48.5782 48.9566 49.2434 49.4818 49.5282 49.7214 49.8856 50.1949 50.4822 50.8102 50.8751 51.1881 51.3955 51.6103 51.6739 51.9275 52.1059 52.1771 52.4543 52.7398 52.8465 53.0956 53.2138 53.6856 53.8495 54.1220 54.4163 54.9443 55.0468 55.1960 55.6636 55.8293 56.0206 56.3341 56.4811 56.8666 57.0743 57.2748 57.3678 57.5155 57.9292 57.9997 58.3334 58.3849 58.5523 58.7387 58.9482 59.2262 59.3679 59.5183 59.7390 59.8501 60.1963 60.4888 60.5900 61.0521 61.1391 61.2995 61.4433 61.5656 61.8266 62.4325 62.5155 62.7512 62.7867 63.0420 63.4067 63.5540 63.8998 64.0828 64.3164 64.5799 64.6306 65.0388 65.3060 65.3125 65.4971 65.6469 65.9392 66.1252 66.2061 66.5419 66.6731 67.0785 67.1126 67.3845 67.6076 67.7244 68.3427 68.6004 69.0108 69.2084 69.7374 69.7895 69.9255 70.1106 70.4684 71.3584 71.4026 71.9793 72.0103 72.4797 72.6229 73.0084 73.3805 73.4684 74.0290 74.0937 74.3206 74.8543 74.9474 75.0747 75.2504 75.6146 75.6488 76.0396 76.2043 76.4521 76.9567 77.3502 77.4103 77.6981 77.8742 78.0858 78.2457 78.4052 78.5254 78.6793 79.0983 79.3436 79.6401 79.7406 79.8750 80.1434 80.4612 80.7218 80.8270 80.8613 81.0237 81.2397 81.2873 81.4736 81.5873 81.6289 81.7426 81.8338 82.2347 82.3107 82.6394 82.6980 82.8704 83.0900 83.2196 83.5372 83.6844 83.8219 83.9850 84.0448 84.4317 84.5222 84.7794 84.8429 85.2268 85.2808 85.5066 85.7875 85.9074 86.0388 86.2243 86.3679 86.6235 86.8813 87.0531 87.1396 87.4184 87.5202 87.6474 87.7156 87.8883 88.0687 88.1345 88.4422 88.5892 88.7770 88.9882 89.0199 89.1316 89.3763 89.5735 89.7180 89.9684 90.1686 90.1831 90.3643 90.4606 90.5626 90.6766 90.7741 91.0605 91.1767 91.2611 91.5037 91.5739 91.8586 92.0457 92.2318 92.5305 92.7885 92.8767 93.0952 93.2536 93.5657 93.6567 93.7236 93.9302 94.0279 94.3071 94.4894 94.8372 94.8616 95.0364 95.1810 95.3517 95.4864 95.8456 96.1055 96.2156 96.5517 96.7652 97.0867 97.3637 97.4537 97.6188 97.7764 97.9068 98.2036 98.5163 98.6658 98.8318 99.0321 99.3060 99.4442 99.5315 99.6741 99.8711 99.9401 100.1800 100.3508 100.4545 100.6864 101.0993 101.2631 101.3790 101.7624 101.8135 101.8827 102.0816 102.2977 102.4411 102.5359 102.9715 103.1673 103.4350 103.6187 104.1404 104.1736 104.4429 104.5621 104.6265 104.9086 105.1021 105.3579 105.6605 105.8087 105.9060 106.4746 106.4968 106.7741 106.8566 107.1234 107.2758 107.4050 107.5248 107.7003 107.8754 107.9786 108.1702 108.3677 108.5850 108.7613 108.9399 109.3117 109.4800 109.6616 109.7577 109.9557 109.9893 110.1281 110.4238 110.6139 110.8403 111.0507 111.2694 111.3337 111.5334 111.7151 112.0129 112.2894 112.4092 112.5720 112.9081 112.9528 113.1710 113.2528 113.5455 113.8626 114.0015 114.1832 114.3341 114.5934 114.7337 114.8873 115.1037 115.1831 115.4478 115.5116 115.8118 115.9965 116.1486 116.4535 116.8411 117.0485 117.3336 117.3948 117.5727 117.8665 118.2255 118.3016 118.3488 118.4704 119.0844 119.2786 119.3274 119.5314 119.7575 119.9935 120.1855 120.3160 120.7227 120.7640 121.0750 121.2384 121.5672 121.8506 122.0057 122.3307 122.3681 122.4155 123.1050 123.2089 123.5780 123.6697 124.0497 124.1728 124.3542 124.9603 125.1894 125.7989 126.3533 126.6728 127.2404 127.3039 127.3606 127.8761 128.2296 128.8028 128.9274 129.6380 129.8424 130.0413 130.2562 130.4562 130.6555 130.8427 131.3328 131.7846 131.9112 132.1617 132.2552 132.4228 132.7242 132.9740 133.3472 133.4511 133.7498 133.9450 134.2753 134.5775 134.6953 134.9489 135.2028 135.4661 135.5519 135.7157 135.8013 136.2409 136.6739 136.8881 137.0479 137.2377 137.5932 137.6761 137.8606 137.9060 138.3549 138.5745 139.0223 139.1458 139.5617 139.7474 140.1226 140.6399 141.0036 141.2683 141.6310 141.9347 142.1689 142.5237 142.9655 143.2195 143.7037 143.8020 143.9600 144.6227 144.7469 144.9441 145.1664 145.5356 145.9272 146.4422 146.5594 146.7513 146.9856 147.1917 147.8166 148.3547 148.6885 148.8133 149.0974 149.2816 149.4132 149.6451 150.0112 150.2934 151.1540 151.3282 151.5149 152.0177 152.6288 152.9086 153.1217 153.3776 153.3921 153.6050 153.8810 154.0594 154.3239 154.5588 154.9878 155.0755 155.4571 155.6046 156.1928 156.5199 156.6210 157.0351 157.4639 157.9447 158.2844 158.4715 158.6688 158.9839 159.1634 159.2751 159.4514 159.7620 160.1951 160.8707 160.8852 161.4572 162.9787 164.3974 165.4593 165.8008 166.3214 167.8762 168.8910 169.9650 170.7902 171.7134 172.3427 174.1626 174.3886 175.8018 177.5402 178.8484 183.0153 188.2717 189.3314 190.3762 193.4684 195.0907 196.3758 198.6754 202.1018 204.7143 206.2192 207.9879 221.4215 222.8150 223.0124 223.2840 224.5821 224.6769 227.2248 228.1984 229.1531 230.4016 294.6814 295.6314 297.2828 299.5705 312.3354 313.3075 612.8070 622.4626 627.7830 631.9299 632.8258 634.1964 635.4488 638.7816 639.3759 640.7586 642.6205 644.0076 646.2073 649.9371 651.8319 712.9419 716.5791 877.9700 883.3688 902.5957 1215.5286 1217.3659 -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 -0.069303 -0.082063 -0.372993 -0.372695 0.150345 -0.353451 -0.408882 0.570181 0.167063 -0.004902 -0.183781 -0.209240 -0.104479 -0.069196 0.015094 -0.123261 -0.285450 -0.151727 -0.177830 0.045039 0.122057 0.062568 0.091351 0.083547 0.112652 0.061091 0.084305 0.128678 0.152277 0.059175 0.057579 0.148998 0.091589 0.079982 0.080045 0.122291 0.148247 0.172122 0.162975 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 17.0693 17.0821 8.3730 8.3727 6.8497 7.3535 7.4089 5.4298 5.8329 6.0049 6.1838 6.2092 6.1045 6.0692 5.9849 6.1233 6.2854 6.1517 6.1778 5.9550 5.8779 5.9374 0.9086 0.9165 0.8873 0.9389 0.9157 0.8713 0.8477 0.9408 0.9424 0.8510 0.9084 0.9200 0.9200 0.8777 0.8518 0.8279 0.8370 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 -0.0693 -0.0821 -0.3730 -0.3727 0.1503 -0.3535 -0.4089 0.5702 0.1671 -0.0049 -0.1838 -0.2092 -0.1045 -0.0692 0.0151 -0.1233 -0.2854 -0.1517 -0.1778 0.0450 0.1221 0.0626 0.0914 0.0835 0.1127 0.0611 0.0843 0.1287 0.1523 0.0592 0.0576 0.1490 0.0916 0.0800 0.0800 0.1223 0.1482 0.1721 0.1630 1.2511 1.2220 2.0124 1.9878 3.3273 2.8895 3.0241 3.8557 3.8908 3.9524 3.9447 3.9021 3.5331 3.8532 3.9867 3.8783 3.9482 4.0929 4.0527 4.0820 3.8589 4.0457 0.9979 1.0079 0.9975 1.0100 1.0121 1.0165 1.0147 1.0078 1.0203 1.0249 1.0034 1.0009 1.0002 1.0250 1.0048 0.9931 0.9947 1.2511 1.2220 2.0124 1.9878 3.3273 2.8895 3.0241 3.8557 3.8908 3.9524 3.9447 3.9021 3.5331 3.8532 3.9867 3.8783 3.9482 4.0929 4.0527 4.0820 3.8589 4.0457 0.9979 1.0079 0.9975 1.0100 1.0121 1.0165 1.0147 1.0078 1.0203 1.0249 1.0034 1.0009 1.0002 1.0250 1.0048 0.9931 0.9947 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0981 1.0109 0.9959 0.9345 0.9703 0.9527 1.0531 0.8511 1.3563 0.1021 1.6477 1.5846 1.3728 0.9027 0.8667 0.9376 0.9629 0.9769 1.0229 0.9702 0.9398 0.9931 0.9925 0.9862 1.0042 1.3205 1.2850 0.9408 1.0012 1.0002 1.4466 1.4683 0.9789 1.0001 0.9946 0.9960 1.3939 0.9651 1.3811 0.9786 0.9592 0.9616 0 14 1 20 2 7 2 8 3 7 3 9 4 5 4 11 4 19 5 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 -0.021954685 -1817.055127054909 -36.80097 35.76493 -1.03603 -16.81366 15.36414 -1.44952 13.52177 -12.69042 0.83135 1.96611 4.99746