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 39 40 41 42 43 44 45 46 Cl O N N N C C C 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 H H H H H H 1 2 3 3 3 4 4 4 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 5 5 5 5 5 5 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47nClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:5.2561,.1741,-.6379;-1.202,-.0213,-1.4518;-.2733,1.6046,.811;.6023,1.7489,-.1891;1.5963,2.1677,1.7689;-1.792,-.0957,-.185;-3.2772,-.4628,-.3966;-1.254,-1.2541,.7311;-3.69,-1.1245,.9102;-2.5014,-2.033,1.1981;-4.214,.6074,-.9805;-1.6495,1.253,.5408;-.2408,-2.1857,.062;-4.8996,1.4919,.0601;-5.2791,-.0582,-1.8506;1.1335,-1.605,-.1288;.3402,1.8575,1.9729;1.6634,-1.3768,-1.3942;1.9246,-1.2961,.9739;2.9327,-.8451,-1.5606;3.1928,-.7597,.8299;1.7107,2.0806,.4307;3.6885,-.534,-.4434;-3.2249,-1.2679,-1.1421;-.7704,-.8219,1.6136;-4.6297,-1.6736,.8299;-3.8248,-.39,1.7104;-2.4296,-2.3364,2.2435;-2.6035,-2.951,.612;-3.616,1.2453,-1.6407;-2.1646,1.2305,1.5016;-2.0876,2.0539,-.0574;-.6389,-2.5322,-.8939;-.1524,-3.0762,.6931;-.3753,.4821,-1.3973;-4.2052,1.9991,.7295;-5.5876,.9158,.6817;-5.4875,2.268,-.432;-5.8867,-.7571,-1.2707;-4.8274,-.6141,-2.6728;-5.9567,.6788,-2.2842;-.1641,1.8146,2.9264;1.0726,-1.612,-2.2705;1.5469,-1.4713,1.9747;3.3269,-.6687,-2.552;3.7835,-.5075,1.6993;2.629,2.2649,-.1037; 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 1393 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 1060 ENuc 2215.1602578207 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 6.247e-06 Time for diagonalization 0.409 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.241 sec Total time needed 0.655 sec 17 8 7 7 7 6 6 6 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 1 1 1 1 1 1 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47nClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:5.2561,.1741,-.6379;-1.202,-.0213,-1.4518;-.2733,1.6046,.811;.6023,1.7489,-.1891;1.5963,2.1677,1.7689;-1.792,-.0957,-.185;-3.2772,-.4628,-.3966;-1.254,-1.2541,.7311;-3.69,-1.1245,.9102;-2.5014,-2.033,1.1981;-4.214,.6074,-.9805;-1.6495,1.253,.5408;-.2408,-2.1857,.062;-4.8996,1.4919,.0601;-5.2791,-.0582,-1.8506;1.1335,-1.605,-.1288;.3402,1.8575,1.9729;1.6634,-1.3768,-1.3942;1.9246,-1.2961,.9739;2.9327,-.8451,-1.5606;3.1928,-.7597,.8299;1.7107,2.0806,.4307;3.6885,-.534,-.4434;-3.2249,-1.2679,-1.1421;-.7704,-.8219,1.6136;-4.6297,-1.6736,.8299;-3.8248,-.39,1.7104;-2.4296,-2.3364,2.2435;-2.6035,-2.951,.612;-3.616,1.2453,-1.6407;-2.1646,1.2305,1.5016;-2.0876,2.0539,-.0574;-.6389,-2.5322,-.8939;-.1524,-3.0762,.6931;-.3753,.4821,-1.3973;-4.2052,1.9991,.7295;-5.5876,.9158,.6817;-5.4875,2.268,-.4319;-5.8867,-.7571,-1.2707;-4.8274,-.6141,-2.6728;-5.9567,.6788,-2.2842;-.1641,1.8146,2.9264;1.0726,-1.612,-2.2705;1.5469,-1.4713,1.9747;3.3269,-.6687,-2.552;3.7835,-.5075,1.6993;2.629,2.2649,-.1037; 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 8 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47nClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:5.2561,.1741,-.6379;-1.202,-.0213,-1.4518;-.2733,1.6046,.811;.6023,1.7489,-.1891;1.5963,2.1677,1.7689;-1.792,-.0957,-.185;-3.2772,-.4628,-.3966;-1.254,-1.2541,.7311;-3.69,-1.1245,.9102;-2.5014,-2.033,1.1981;-4.214,.6074,-.9805;-1.6495,1.253,.5408;-.2408,-2.1857,.062;-4.8996,1.4919,.0601;-5.2791,-.0582,-1.8506;1.1335,-1.605,-.1288;.3402,1.8575,1.9729;1.6634,-1.3768,-1.3942;1.9246,-1.2961,.9739;2.9327,-.8451,-1.5606;3.1928,-.7597,.8299;1.7107,2.0806,.4307;3.6885,-.534,-.4434;-3.2249,-1.2679,-1.1421;-.7704,-.8219,1.6136;-4.6297,-1.6736,.8299;-3.8248,-.39,1.7104;-2.4296,-2.3364,2.2435;-2.6035,-2.951,.612;-3.616,1.2453,-1.6407;-2.1646,1.2305,1.5016;-2.0876,2.0539,-.0574;-.6389,-2.5322,-.8939;-.1524,-3.0762,.6931;-.3753,.4821,-1.3973;-4.2052,1.9991,.7295;-5.5876,.9158,.6817;-5.4875,2.268,-.432;-5.8867,-.7571,-1.2707;-4.8274,-.6141,-2.6728;-5.9567,.6788,-2.2842;-.1641,1.8146,2.9264;1.0726,-1.612,-2.2705;1.5469,-1.4713,1.9747;3.3269,-.6687,-2.552;3.7835,-.5075,1.6993;2.629,2.2649,-.1037; -1400.14163680 2215.16025782 -3615.30189462 -6314.64294762 2699.34105300 -2795.39943449 1395.25779769 2.00350031 88.999735615267 88.999735615267 177.999471230534 -114.442653552049 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.0929 -523.1563 -395.1391 -393.3209 -392.3061 -281.6502 -281.5001 -281.2877 -281.2487 -281.0041 -280.0226 -279.9503 -279.9187 -279.9167 -279.8522 -279.8395 -279.8014 -279.7594 -279.7577 -279.6828 -279.6731 -279.4336 -279.3032 -260.3919 -199.2259 -198.9975 -198.9887 -33.2360 -31.2225 -28.1929 -27.5417 -26.7616 -26.3220 -26.1012 -25.1178 -24.1376 -23.7744 -23.6653 -22.6911 -22.0837 -21.8141 -20.9054 -20.4219 -19.8868 -19.6530 -19.4501 -18.9827 -18.6818 -18.1040 -17.6622 -16.9451 -16.6220 -16.4261 -16.2032 -15.7156 -15.5918 -15.3926 -15.3175 -14.9991 -14.8064 -14.6625 -14.3617 -14.3203 -14.1295 -13.9534 -13.7916 -13.4045 -13.3677 -13.1272 -12.9359 -12.7830 -12.6580 -12.4972 -12.2272 -12.0034 -11.7635 -11.7293 -11.5647 -11.4962 -11.2876 -11.0984 -11.0514 -10.9903 -10.6038 -10.4630 -10.0526 -9.7343 -9.4456 -8.7109 1.4602 1.5844 1.9986 2.5523 2.9689 3.0959 3.1910 3.4091 3.6778 3.8629 4.0909 4.1666 4.2459 4.3533 4.5268 4.5962 4.6962 4.8150 4.9460 5.1759 5.1916 5.2656 5.4600 5.5509 5.6517 5.8700 5.9330 6.0603 6.1502 6.3070 6.3497 6.4396 6.6583 6.7085 6.8341 6.9273 7.1061 7.3036 7.3528 7.5284 7.6291 7.7489 7.8680 8.1395 8.1855 8.2666 8.3715 8.4972 8.6678 8.7191 8.8021 8.9874 9.1336 9.1663 9.3454 9.4180 9.6067 9.7456 9.8043 10.0610 10.2102 10.2712 10.4757 10.5483 10.6978 10.7537 10.9604 11.0799 11.2137 11.3837 11.4384 11.5274 11.6474 11.7606 11.8325 11.8697 11.9866 12.0550 12.2601 12.3271 12.4119 12.5595 12.6046 12.7442 12.7847 12.9858 13.0759 13.1544 13.2485 13.3114 13.4234 13.4500 13.5431 13.6143 13.7521 13.8371 13.8869 13.9319 14.1145 14.1696 14.2728 14.3227 14.4137 14.6321 14.6633 14.7924 14.8774 14.9569 15.0136 15.1296 15.1828 15.2319 15.3169 15.4016 15.5233 15.6090 15.6945 15.9439 16.0935 16.1883 16.2456 16.3173 16.4406 16.6558 16.8448 16.8748 17.1885 17.2234 17.3230 17.4994 17.5401 17.5992 17.7625 17.8185 18.1444 18.1730 18.3460 18.4471 18.6572 18.9437 19.1998 19.2302 19.4310 19.5756 19.6831 19.7544 20.0451 20.1031 20.2238 20.5500 20.6107 20.8810 20.9738 21.1911 21.3448 21.5207 21.6729 21.7829 22.0551 22.2385 22.3888 22.5519 22.6612 22.8696 22.9589 23.1124 23.1690 23.2514 23.3579 23.4909 23.6733 24.0001 24.1258 24.2086 24.3965 24.6484 24.7475 24.8002 25.0734 25.2014 25.2347 25.4371 25.5881 25.6304 25.9992 26.0907 26.5832 26.6475 26.7774 26.9714 27.1361 27.2385 27.3478 27.3851 27.5019 27.7236 27.8893 28.1671 28.2632 28.4561 28.6080 28.8420 28.8648 29.1299 29.2980 29.3980 29.5177 29.5469 29.7230 29.9741 30.0449 30.1261 30.3606 30.5434 30.6124 30.9382 31.0215 31.0985 31.1791 31.4620 31.5177 31.5567 31.8865 31.9645 32.1318 32.1702 32.2777 32.5128 32.5871 32.7363 33.0106 33.0642 33.2335 33.3941 33.5926 33.6640 33.7812 34.0471 34.0923 34.2941 34.3591 34.6781 34.7647 34.9754 35.1375 35.1799 35.5165 35.5849 35.8627 35.9917 36.2274 36.3265 36.3824 36.4826 36.6649 36.6940 37.0328 37.1043 37.1258 37.3494 37.5647 37.6738 37.7792 37.9012 38.2064 38.2782 38.4887 38.5152 38.6284 38.9002 39.0537 39.1924 39.3332 39.4564 39.5747 39.7402 39.8534 39.9243 40.1878 40.2753 40.3339 40.6461 40.7609 40.8976 40.9602 41.0449 41.2979 41.4322 41.5429 41.7702 41.7915 41.8892 42.0172 42.2169 42.3281 42.4279 42.6246 42.7750 43.0313 43.2569 43.3921 43.6158 43.6849 43.9104 43.9377 44.0871 44.1972 44.2654 44.3445 44.4586 44.6779 44.8331 45.0401 45.1605 45.2151 45.5242 45.5886 45.6956 45.7640 46.2397 46.2920 46.4593 46.5274 46.7248 46.8374 46.9909 47.2471 47.3922 47.4547 47.5461 47.7522 48.1555 48.1965 48.3467 48.5955 48.6998 48.7776 48.9083 49.1901 49.4261 49.5719 49.6112 49.8272 49.9213 50.2064 50.4072 50.6092 50.7373 50.7903 51.1932 51.3160 51.4569 51.7653 52.0293 52.1655 52.2919 52.4396 52.8534 52.9440 53.1555 53.2538 53.5907 53.7297 53.9247 54.1470 54.3293 54.5800 55.0190 55.0819 55.3482 55.4197 55.7839 56.0965 56.3793 56.5752 56.7308 57.0365 57.2614 57.4164 57.6163 58.0189 58.3592 58.5981 58.7448 58.7931 59.1941 59.4544 59.5896 59.7220 59.8563 60.0196 60.2013 60.2727 60.9273 61.0748 61.3339 61.4688 61.6090 62.0049 62.1177 62.3733 62.6369 63.0194 63.2472 63.3957 63.6690 63.9808 64.2205 64.3242 64.3504 64.6152 64.8265 65.0984 65.3701 65.7673 65.8311 65.8910 66.1569 66.3346 66.8594 67.1485 67.3891 67.6870 67.9296 68.1493 68.4261 68.6808 68.7519 68.9753 69.3095 69.7131 69.9506 70.0702 70.5748 70.6462 71.0053 71.1129 71.2085 71.7022 72.0347 72.3280 72.6306 72.8865 73.1975 73.3456 73.4688 73.7455 74.0130 74.1781 74.4187 74.5616 74.8268 74.8735 75.2741 75.3876 75.7177 75.8379 76.3043 76.4274 76.5141 76.8214 76.8346 77.3007 77.6236 77.7721 77.9371 78.0544 78.3610 78.5612 78.7679 78.9196 79.0257 79.1154 79.2997 79.4508 79.6397 79.7059 80.0034 80.1709 80.2204 80.3475 80.5018 80.6120 80.8303 80.9505 81.1000 81.5636 81.7420 81.8988 81.9655 82.1444 82.2285 82.3231 82.5592 82.8217 82.9142 82.9848 83.1790 83.2083 83.2955 83.4184 83.5501 83.5927 83.8730 84.0181 84.2258 84.2337 84.5159 84.6258 84.9157 85.0831 85.3171 85.3727 85.5773 85.6356 85.8367 85.9818 86.1789 86.3999 86.4368 86.6232 86.8021 86.9302 87.1925 87.3342 87.5313 87.5872 87.6954 87.8985 88.0784 88.1629 88.3196 88.4856 88.5971 88.8626 88.9476 89.0190 89.1193 89.2103 89.3074 89.5066 89.6780 89.8368 89.8883 89.9058 90.1216 90.2845 90.4085 90.6107 90.7265 90.9060 90.9516 91.0519 91.3224 91.4152 91.5629 91.8040 92.0232 92.1801 92.2282 92.3095 92.3988 92.4871 92.8874 92.9501 93.0923 93.3100 93.4209 93.6039 93.8246 93.9608 94.0962 94.4135 94.4389 94.5832 94.6998 94.9113 95.0189 95.1213 95.2097 95.2629 95.3948 95.5961 95.7184 95.7927 96.0626 96.2870 96.4088 96.4893 96.7296 96.8648 97.3387 97.3542 97.4827 97.5677 97.6363 97.9775 98.0739 98.3687 98.3853 98.5175 98.6919 98.7992 98.9497 99.1254 99.2099 99.4233 99.6001 99.7039 99.7339 99.8049 100.2047 100.2238 100.3607 100.6157 100.9552 101.0352 101.2084 101.5202 101.6745 101.7734 101.8386 102.1099 102.2143 102.3935 102.7104 102.8256 102.9586 103.1821 103.4775 103.5571 103.6560 103.8637 103.9353 104.1444 104.3815 104.6221 104.6701 104.7018 104.9332 105.0299 105.2537 105.5376 105.7156 105.9315 106.1069 106.2383 106.4469 106.4860 106.6821 106.7783 106.9388 107.1053 107.1700 107.5020 107.5990 107.6372 107.7701 107.9946 108.2049 108.2751 108.5008 108.5823 108.9342 108.9886 109.1624 109.4337 109.6111 109.7554 109.8175 110.0835 110.1091 110.3143 110.4577 110.4686 110.6570 110.9390 111.1512 111.2456 111.5216 111.6093 111.7950 111.9171 112.1166 112.2994 112.3910 112.6677 112.8172 112.9073 113.1246 113.2494 113.4616 113.5865 113.7819 113.8281 113.9854 114.2246 114.3427 114.4782 114.5944 114.7542 114.9091 115.1104 115.2150 115.4296 115.6657 115.7513 115.9412 116.0387 116.1986 116.2944 116.4546 116.8044 117.0218 117.1640 117.4067 117.5887 117.6382 117.8015 117.9602 118.0568 118.2564 118.4002 118.5364 118.7046 118.8232 118.8900 119.1125 119.2800 119.4458 119.6541 119.7135 120.0674 120.1833 120.5284 120.6047 120.8541 120.8734 121.0676 121.2445 121.3023 121.6746 121.8683 121.9945 122.2432 122.4434 122.6221 122.7720 122.7957 123.0815 123.4500 123.5974 123.6702 123.8885 124.0775 124.1809 124.2924 124.8506 124.8985 125.3686 125.6080 126.1482 126.2308 126.3779 126.6056 126.7920 127.0864 127.3155 127.5648 127.7714 127.9729 128.2794 128.3014 128.5409 128.8679 129.0617 129.2024 129.4648 129.7342 129.9111 130.0150 130.4996 130.7759 130.8144 131.1547 131.1930 131.4230 131.8311 132.0089 132.0955 132.3982 132.6357 132.6923 132.8603 132.9674 133.1712 133.3422 133.4164 133.7279 133.7892 133.8223 134.0853 134.2021 134.4423 134.8501 135.1493 135.2340 135.4780 135.6546 135.9477 136.1368 136.3340 136.4690 136.6670 136.9301 137.3075 137.6383 137.8438 137.9554 138.0903 138.2355 138.4532 138.7166 138.9883 139.1703 139.2703 139.5971 139.7643 140.0003 140.1408 140.4352 140.6858 140.9743 141.2748 141.4446 141.6656 141.8744 142.0481 142.2872 142.4792 142.8452 142.9524 143.4696 143.7296 144.0973 144.3881 144.4230 144.6233 144.9877 145.1893 145.3431 145.8291 145.9613 146.0646 146.4745 146.6357 146.7608 146.9567 147.2849 147.5625 147.8035 147.8724 148.1718 148.3670 148.6147 149.0100 149.2191 149.3709 149.6852 149.7736 149.8894 150.2413 150.3189 150.3878 150.7172 151.1664 151.2239 151.3137 151.7093 151.9124 152.0743 152.4652 152.6040 152.8716 153.2051 153.3793 153.6863 154.2239 154.7639 154.9725 155.1191 155.4384 155.5424 155.8583 155.8895 156.0234 156.2902 156.8834 157.3644 157.5545 157.6561 157.9128 158.0422 158.1641 158.4077 158.6473 158.9808 159.4492 159.6816 159.8485 160.0640 160.1242 160.4407 160.9130 161.0824 161.3535 162.2524 162.4473 163.0800 163.2947 163.7977 164.7398 166.0517 167.4100 169.8726 171.3066 171.7704 173.1093 176.3295 178.9990 181.1456 183.3112 186.4521 187.5853 190.1440 193.6423 197.7275 198.8641 205.8961 210.8750 221.9263 223.2757 224.6104 227.6220 229.9953 295.6184 297.7079 313.2807 619.5712 627.7463 629.6631 634.3486 635.0690 635.4580 636.1409 637.6276 638.6133 641.3893 642.7108 643.0053 644.1132 646.0757 647.0678 649.3612 649.7683 656.4142 714.1082 880.7425 887.3780 904.0186 1213.0676 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 39 40 41 42 43 44 45 46 Cl O N N N C C C 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 H H H H H H -0.088795 -0.375617 0.131416 -0.333776 -0.323508 0.486891 -0.059822 -0.059113 -0.203512 -0.165158 -0.011947 -0.272213 -0.115712 -0.293140 -0.277568 0.070250 0.019023 -0.214320 -0.236537 -0.086775 -0.086436 0.077095 0.030814 0.065230 0.063353 0.080530 0.065807 0.077873 0.082211 0.052218 0.102317 0.131195 0.085788 0.106420 0.205817 0.083673 0.082928 0.095973 0.077376 0.089297 0.083940 0.138573 0.127530 0.110331 0.119493 0.121963 0.138625 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 Cl O N N N C C C 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 H H H H H H 17.0888 8.3756 6.8686 7.3338 7.3235 5.5131 6.0598 6.0591 6.2035 6.1652 6.0119 6.2722 6.1157 6.2931 6.2776 5.9298 5.9810 6.2143 6.2365 6.0868 6.0864 5.9229 5.9692 0.9348 0.9366 0.9195 0.9342 0.9221 0.9178 0.9478 0.8977 0.8688 0.9142 0.8936 0.7942 0.9163 0.9171 0.9040 0.9226 0.9107 0.9161 0.8614 0.8725 0.8897 0.8805 0.8780 0.8614 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0888 -0.3756 0.1314 -0.3338 -0.3235 0.4869 -0.0598 -0.0591 -0.2035 -0.1652 -0.0119 -0.2722 -0.1157 -0.2931 -0.2776 0.0702 0.0190 -0.2143 -0.2365 -0.0868 -0.0864 0.0771 0.0308 0.0652 0.0634 0.0805 0.0658 0.0779 0.0822 0.0522 0.1023 0.1312 0.0858 0.1064 0.2058 0.0837 0.0829 0.0960 0.0774 0.0893 0.0839 0.1386 0.1275 0.1103 0.1195 0.1220 0.1386 1.2163 2.0868 3.3062 2.8411 3.0365 3.7486 3.8010 3.8338 3.9899 3.9520 3.8300 4.0058 3.8406 3.9312 3.9390 3.5711 4.0924 3.9888 3.9594 3.9772 3.9213 4.0195 3.8975 1.0305 1.0108 1.0180 1.0059 1.0145 1.0088 1.0336 0.9897 0.9926 1.0194 1.0012 1.0824 1.0031 0.9975 1.0098 1.0030 1.0079 1.0061 1.0031 1.0153 1.0103 1.0122 1.0155 1.0006 1.2163 2.0868 3.3062 2.8411 3.0365 3.7486 3.8010 3.8338 3.9899 3.9520 3.8300 4.0058 3.8406 3.9312 3.9390 3.5711 4.0924 3.9888 3.9594 3.9772 3.9213 4.0195 3.8975 1.0305 1.0108 1.0180 1.0059 1.0145 1.0088 1.0336 0.9897 0.9926 1.0194 1.0012 1.0824 1.0031 0.9975 1.0098 1.0030 1.0079 1.0061 1.0031 1.0153 1.0103 1.0122 1.0155 1.0006 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0030 1.0989 0.9572 1.0147 0.9165 1.3171 0.1058 1.5643 1.6136 1.3548 0.9089 0.9482 0.8065 0.9358 0.9454 1.0038 0.9276 0.8852 1.0057 0.9433 1.0000 1.0190 1.0044 1.0279 0.9222 0.9260 1.0269 1.0092 1.0051 0.8712 1.0002 1.0255 0.9992 0.9843 0.9997 0.9852 1.0053 0.9997 1.3287 1.3243 0.9695 1.4659 0.9851 1.4347 1.0122 1.3866 0.9765 1.3569 0.9882 0.9755 0 22 1 5 1 34 2 3 2 11 2 16 3 16 3 21 4 16 4 21 5 6 5 7 5 11 6 8 6 10 6 23 7 9 7 12 7 24 8 9 8 25 8 26 9 27 9 28 10 13 10 14 10 29 11 30 11 31 12 15 12 32 12 33 13 35 13 36 13 37 14 38 14 39 14 40 15 17 15 18 16 41 17 19 17 42 18 20 18 43 19 22 19 44 20 22 20 45 21 46 -0.030566617 -1400.172203416434 -50.52419 48.84464 -1.67955 -5.65503 5.29377 -0.36127 1.48098 -0.86741 0.61357 1.82425 4.63687