Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl O O O O O 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 1 2 2 2 2 2 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 5 345.64929999999976 AuxInfo=1/0/N:17,20,24,23,22,25,14,21,9,16,19,15,8,12,11,13,10,18,1,7,5,4,3,2,6/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:45nClOOOO1ON2C3C3C3C3C3C3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s5s8;s11;s3s10;s9;s4s13s14;s12;s9;s6s7s12;s1s16;s16;s7s19;s2;s3;s4;s6;s14;s17;s17;s17;s20;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:4.9198,1.152,-1.024;-.2855,1.2171,-1.1113;-2.7726,2.3307,-.5495;-4.7321,.7807,.3696;.5297,-2.4234,-1.2626;.5968,-1.0434,2.061;2.5559,.1299,1.947;-1.0231,-.8877,-.3553;-2.0473,-1.719,.102;-1.2777,.4693,-.572;.3402,-1.4135,-.6297;1.5005,-.6623,-.0508;-2.5299,1.0146,-.322;-3.2932,-1.1652,.3718;-3.5479,.1856,.1601;2.5323,-.1716,-.8411;-1.8363,-3.1833,.3586;1.5774,-.5006,1.3384;3.5711,.4833,-.1706;2.5127,-.3196,-2.3299;3.5356,.6185,1.2026;.1847,2.3341,-.3738;-3.2465,2.6133,-1.8528;-5.8074,-.0006,.8251;.6155,-.8494,3.4623;-4.0706,-1.8158,.7496;-2.69,-3.6054,.8874;-1.7079,-3.7383,-.5692;-.9491,-3.3627,.9655;3.1308,.4313,-2.8145;2.8922,-1.3004,-2.6174;1.503,-.2312,-2.7229;4.332,1.1398,1.7207;1.2138,2.5059,-.6869;-.4033,3.2303,-.5702;.1792,2.1405,.7014;-2.5284,2.3123,-2.6207;-3.3923,3.6905,-1.9133;-4.2019,2.1217,-2.0537;-6.0664,-.7984,.1222;-6.658,.6707,.9174;-5.6086,-.4466,1.8041;.5805,.2087,3.7265;-.2753,-1.3452,3.8396;1.5018,-1.2885,3.9222; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1447 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 192 Dim 1066 ENuc 2513.7588181393 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 3.596e-06 Time for diagonalization 0.410 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 0.603 sec 17 8 8 8 8 8 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 1 345.64929999999976 AuxInfo=1/0/N:17,20,24,23,22,25,14,21,9,16,19,15,8,12,11,13,10,18,1,7,5,4,3,2,6/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:45nClOOOO1ON2C3C3C3C3C3C3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s5s8;s11;s3s10;s9;s4s13s14;s12;s9;s6s7s12;s1s16;s16;s7s19;s2;s3;s4;s6;s14;s17;s17;s17;s20;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:4.9198,1.152,-1.024;-.2855,1.2171,-1.1113;-2.7726,2.3307,-.5495;-4.7321,.7807,.3696;.5297,-2.4234,-1.2626;.5968,-1.0434,2.061;2.5559,.1299,1.947;-1.0231,-.8877,-.3553;-2.0473,-1.719,.102;-1.2777,.4693,-.572;.3402,-1.4135,-.6297;1.5005,-.6623,-.0508;-2.5299,1.0146,-.322;-3.2932,-1.1652,.3718;-3.5479,.1856,.1601;2.5323,-.1716,-.8411;-1.8363,-3.1833,.3586;1.5774,-.5006,1.3384;3.5711,.4833,-.1706;2.5127,-.3196,-2.3299;3.5356,.6185,1.2026;.1847,2.3341,-.3738;-3.2465,2.6133,-1.8528;-5.8074,-.0006,.8251;.6155,-.8494,3.4623;-4.0706,-1.8158,.7496;-2.69,-3.6054,.8874;-1.7079,-3.7383,-.5692;-.9491,-3.3627,.9655;3.1308,.4313,-2.8145;2.8922,-1.3004,-2.6174;1.503,-.2312,-2.7229;4.332,1.1398,1.7207;1.2138,2.5059,-.6869;-.4033,3.2303,-.5702;.1792,2.1405,.7014;-2.5284,2.3123,-2.6207;-3.3923,3.6905,-1.9133;-4.2019,2.1217,-2.0537;-6.0664,-.7984,.1222;-6.658,.6707,.9174;-5.6086,-.4466,1.8041;.5805,.2087,3.7265;-.2753,-1.3452,3.8396;1.5018,-1.2885,3.9222; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 345.64929999999976 AuxInfo=1/0/N:17,20,24,23,22,25,14,21,9,16,19,15,8,12,11,13,10,18,1,7,5,4,3,2,6/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:45nClOOOO1ON2C3C3C3C3C3C3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s5s8;s11;s3s10;s9;s4s13s14;s12;s9;s6s7s12;s1s16;s16;s7s19;s2;s3;s4;s6;s14;s17;s17;s17;s20;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:4.9198,1.152,-1.024;-.2855,1.2171,-1.1113;-2.7726,2.3307,-.5495;-4.7321,.7807,.3696;.5297,-2.4234,-1.2626;.5968,-1.0434,2.061;2.5559,.1299,1.947;-1.0231,-.8877,-.3553;-2.0473,-1.719,.102;-1.2777,.4693,-.572;.3402,-1.4135,-.6297;1.5005,-.6623,-.0508;-2.5299,1.0146,-.322;-3.2932,-1.1652,.3718;-3.5479,.1856,.1601;2.5323,-.1716,-.8411;-1.8363,-3.1833,.3586;1.5774,-.5006,1.3384;3.5711,.4833,-.1706;2.5127,-.3196,-2.3299;3.5356,.6185,1.2026;.1847,2.3341,-.3738;-3.2465,2.6133,-1.8528;-5.8074,-.0006,.8251;.6155,-.8494,3.4623;-4.0706,-1.8158,.7496;-2.69,-3.6054,.8874;-1.7079,-3.7383,-.5692;-.9491,-3.3627,.9655;3.1308,.4313,-2.8145;2.8922,-1.3004,-2.6174;1.503,-.2312,-2.7229;4.332,1.1398,1.7207;1.2138,2.5059,-.6869;-.4033,3.2303,-.5702;.1792,2.1405,.7014;-2.5284,2.3123,-2.6207;-3.3923,3.6905,-1.9133;-4.2019,2.1217,-2.0537;-6.0664,-.7984,.1222;-6.658,.6707,.9174;-5.6086,-.4466,1.8041;.5805,.2087,3.7265;-.2753,-1.3452,3.8396;1.5018,-1.2885,3.9222; -1589.09650301 2513.75881814 -4102.85532115 -7174.18124112 3071.32591996 -3172.88191257 1583.78540955 2.00335342 96.000038868289 96.000038868289 192.000077736577 -128.274066507583 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 1060 1061 1062 1063 1064 1065 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.2639 -524.5163 -524.5097 -524.0972 -523.8830 -523.1130 -392.5287 -282.4408 -282.3043 -281.6320 -281.4831 -281.3719 -281.2933 -281.0568 -281.0277 -280.9908 -280.9173 -280.8954 -280.8742 -280.3012 -280.1791 -279.7621 -279.6852 -279.5549 -279.3763 -260.5328 -199.3705 -199.1311 -199.1241 -33.0385 -32.9254 -32.4820 -31.8629 -31.7596 -29.3369 -27.1845 -26.8161 -25.7391 -24.5740 -24.2999 -23.9898 -22.8872 -22.7277 -22.5796 -22.3206 -22.0984 -21.3196 -20.8752 -19.7299 -19.2159 -19.1440 -18.1790 -17.7515 -17.4845 -17.4204 -17.2713 -16.7330 -16.3489 -16.2244 -16.0830 -15.8540 -15.6844 -15.4261 -15.2424 -15.0320 -14.9250 -14.8698 -14.7300 -14.5210 -14.4072 -14.2965 -14.0236 -13.7162 -13.6499 -13.4521 -13.2877 -13.1072 -12.9624 -12.9344 -12.8295 -12.6520 -12.3703 -12.3252 -12.2703 -11.7156 -11.4964 -11.3847 -11.2886 -10.8021 -10.4586 -10.1761 -9.9005 -9.3764 -8.7592 -8.6205 -8.3579 0.5492 1.1390 1.7092 1.8755 2.9038 3.0817 3.1619 3.2865 3.4897 3.7182 3.8775 4.1783 4.2877 4.4301 4.5844 4.8412 4.9277 4.9674 5.0771 5.1372 5.1632 5.3252 5.4803 5.4862 5.5681 5.7557 5.8598 6.0135 6.0566 6.1176 6.3752 6.3981 6.5438 6.7309 6.8565 6.9974 7.1246 7.3738 7.4028 7.4808 7.8151 7.9424 8.0235 8.1068 8.2300 8.2895 8.4382 8.5341 8.6899 8.7879 8.8918 9.1150 9.1913 9.3779 9.4115 9.5557 9.6166 9.8080 9.9740 10.1469 10.2523 10.3548 10.4524 10.6036 10.7142 10.8262 10.9110 11.0921 11.1666 11.3475 11.4613 11.5632 11.6653 11.7478 11.7888 11.9195 12.0510 12.1405 12.2478 12.4126 12.4469 12.4849 12.5603 12.6316 12.7283 12.8806 12.9595 13.0644 13.2788 13.2949 13.4222 13.5238 13.6208 13.6999 13.8160 13.9899 14.0310 14.0870 14.2912 14.3697 14.4534 14.5984 14.6551 14.7841 14.8693 14.9358 15.0267 15.1015 15.1754 15.3007 15.3179 15.4778 15.4956 15.6111 15.8557 15.9157 16.0607 16.1001 16.2058 16.2406 16.3633 16.5783 16.6383 16.7922 16.8956 17.0944 17.1691 17.2756 17.4695 17.5802 17.6674 17.7675 17.8328 18.1807 18.2704 18.4550 18.5253 18.8082 19.0000 19.0508 19.2446 19.3238 19.4797 19.6787 19.9139 20.1226 20.1639 20.2851 20.4729 20.6914 20.7817 20.8929 21.0500 21.1413 21.1907 21.2446 21.4293 21.6546 21.8108 22.0264 22.1069 22.4388 22.5664 22.6994 22.8097 23.0142 23.1260 23.2584 23.3765 23.5367 23.6981 23.7920 23.9728 24.1249 24.3419 24.3723 24.4900 24.6799 24.8895 24.9168 25.3345 25.4443 25.5435 25.7118 25.7940 25.9709 26.1249 26.1501 26.2444 26.4436 26.5368 26.5520 26.8714 27.0312 27.1774 27.2857 27.4642 27.5934 27.9595 28.1238 28.2452 28.3022 28.3546 28.5361 28.5721 28.8795 29.0665 29.1279 29.2513 29.2947 29.6010 29.7498 29.8803 29.9751 30.1250 30.2004 30.4088 30.5382 30.5728 30.7261 30.8133 31.0394 31.2142 31.3051 31.4142 31.4261 31.7943 31.9765 32.0505 32.2214 32.3873 32.4370 32.5538 32.8056 32.8360 33.0453 33.0793 33.2999 33.3899 33.4358 33.8429 33.9760 34.1199 34.2528 34.5027 34.6092 34.7742 34.9064 34.9843 35.0292 35.4235 35.5199 35.8959 35.9827 36.1015 36.3656 36.6193 36.7332 36.8444 36.9894 37.0839 37.2840 37.5681 37.6604 37.8842 37.9035 38.1323 38.2025 38.4087 38.4836 38.7690 39.1273 39.2459 39.2725 39.4534 39.6737 39.8873 40.0255 40.0774 40.3816 40.5944 40.7625 40.8166 41.0444 41.2195 41.2854 41.4770 41.5169 41.8146 41.8955 42.0328 42.1231 42.2588 42.3732 42.5024 42.6212 42.7085 42.7990 42.9566 42.9964 43.1547 43.2680 43.4603 43.5978 43.6557 43.8499 43.8957 44.0472 44.0858 44.2545 44.4709 44.5793 44.7283 44.7921 45.0573 45.1549 45.3879 45.5396 45.7063 45.8421 46.1090 46.1968 46.5045 46.5921 46.7325 46.8327 46.8844 47.2598 47.4217 47.5742 47.7188 47.9728 48.2065 48.4591 48.6333 48.7946 49.1227 49.3427 49.5759 49.8906 50.1295 50.3371 50.4568 50.5402 51.0403 51.1592 51.4430 51.5141 51.7872 51.8695 52.0682 52.1794 52.6629 52.9686 53.2192 53.3053 53.7914 53.8694 54.0996 54.3424 54.5302 54.6819 54.9273 55.1748 55.3317 55.7155 55.7813 55.8532 56.0157 56.4357 56.6608 57.1645 57.2586 57.3331 57.7375 57.9133 58.1158 58.3000 58.4282 58.7714 59.0746 59.1357 59.3898 59.5476 59.7449 60.0526 60.1952 60.4781 60.8723 60.9454 61.0355 61.3480 61.4265 61.6567 61.9158 62.4354 62.6039 62.7691 63.2064 63.3797 63.5219 63.6427 63.7830 63.9911 64.0013 64.2358 64.3971 64.6104 64.7272 64.9905 65.0157 65.2226 65.6759 65.9235 66.2367 66.3664 66.5987 66.7419 67.1174 67.3702 67.5161 67.5965 68.1876 68.4494 68.9268 69.0679 69.4278 69.7492 70.0846 70.1604 70.2504 70.4384 70.6872 70.8900 71.3800 71.6480 71.9368 72.1535 72.4224 72.5958 72.7811 72.8437 73.0427 73.1940 73.4298 73.6585 73.7614 73.9392 74.0945 74.4963 74.6588 75.0915 75.3190 75.7234 75.9972 76.2742 76.3992 76.5317 76.6657 76.9022 77.0274 77.3098 77.4444 77.6668 77.8356 77.9339 78.1640 78.2952 78.3506 78.4307 78.6767 78.8133 78.8793 79.1755 79.2265 79.5219 79.5718 79.7187 79.8075 79.9584 80.0841 80.2205 80.3422 80.6034 80.6952 80.8460 80.9647 81.1040 81.1670 81.2534 81.4748 81.6082 81.7648 81.9310 81.9802 82.0648 82.2837 82.4718 82.5235 82.6575 82.7961 83.0150 83.0892 83.2314 83.3321 83.4226 83.5345 83.6511 83.8222 83.9132 84.1044 84.2819 84.3697 84.5638 84.8577 84.9319 85.0498 85.2377 85.3422 85.4317 85.4926 85.7759 85.8458 85.9182 86.1705 86.3752 86.5494 86.6667 86.8355 86.9624 87.0833 87.2279 87.3214 87.4734 87.7222 87.8036 87.9950 88.1109 88.2268 88.5105 88.5731 88.8603 89.0207 89.1438 89.2714 89.4238 89.6574 89.7152 89.8496 89.9869 90.1051 90.4762 90.6826 90.7185 90.9761 91.0984 91.5347 91.6125 91.6557 91.7024 91.8994 92.0840 92.2287 92.4249 92.4980 92.6889 92.9075 93.0711 93.1254 93.2226 93.3372 93.5366 93.6028 93.8491 94.0283 94.1424 94.2484 94.2658 94.5179 94.8006 95.0283 95.0595 95.1754 95.2863 95.3920 95.5470 95.7284 95.9122 96.1739 96.2923 96.3718 96.5067 96.6489 96.8971 97.0290 97.0820 97.1670 97.2575 97.3281 97.5348 97.7755 97.9362 98.1103 98.2575 98.3003 98.4997 98.7088 98.8648 98.9507 99.0013 99.2282 99.3185 99.3944 99.6044 99.8534 99.9228 100.2794 100.3342 100.4342 100.6848 100.8073 100.9559 101.1126 101.2180 101.4215 101.5153 101.6807 101.9299 101.9930 102.1966 102.3273 102.4471 102.5987 102.8572 102.9136 103.2197 103.2450 103.4468 103.5347 103.7782 103.9161 104.2292 104.3871 104.6431 104.9447 105.0836 105.3590 105.5562 105.8960 105.9671 106.1542 106.4731 106.6548 106.8717 107.0602 107.2320 107.3448 107.3581 107.6412 107.8004 107.9468 108.0605 108.3083 108.6178 108.8069 108.9841 109.2876 109.3491 109.5507 109.7778 109.9841 110.1321 110.2438 110.4885 110.5717 110.7741 111.1078 111.1656 111.2598 111.3153 111.5323 111.7995 111.8560 112.0476 112.1384 112.4275 112.7311 112.8156 113.2560 113.3278 113.5162 113.7441 113.8643 114.0387 114.1842 114.2740 114.4164 114.6127 114.6486 114.7875 114.9959 115.1415 115.3259 115.6099 115.7249 115.9165 116.0795 116.2664 116.3073 116.5863 116.6410 116.9365 117.0203 117.3633 117.5132 117.6875 117.8641 117.9311 118.1539 118.3007 118.4622 118.5228 118.7004 118.9493 119.0580 119.3089 119.4907 119.6480 119.7080 120.1723 120.2283 120.5236 120.6481 120.7613 121.1164 121.3702 121.7877 121.8924 122.1808 122.8464 122.9500 123.0994 123.3546 123.6647 123.7803 124.0507 124.5145 124.8154 124.9112 125.3756 125.5032 125.7159 125.8703 126.0079 126.0527 126.2541 126.3308 126.5544 126.8140 127.0785 127.1805 127.3687 127.5465 127.9585 128.0895 128.2540 128.7221 128.9368 129.2001 129.8121 130.0033 130.4690 130.5708 131.4211 131.4754 131.7387 131.9349 132.5057 132.8549 133.1782 133.3001 133.6495 133.9662 134.1008 134.2325 135.1609 135.2797 135.4988 135.5915 136.2405 136.4937 136.8923 137.1571 137.5612 137.6669 137.8958 138.1462 138.3216 138.4256 138.7020 138.8490 139.3827 139.6663 139.9064 140.1032 140.1690 140.4830 140.7813 140.9058 141.0171 141.3257 141.6585 141.7455 142.2307 142.3655 142.5261 142.7922 143.1040 143.4820 143.7434 143.8630 144.3743 144.5218 144.5715 144.7262 145.0370 145.2639 145.7501 145.7758 145.8667 146.0725 146.1159 146.3163 146.6334 146.6677 146.9112 147.0143 147.2548 147.8327 147.9497 148.0145 148.5136 148.6624 148.9014 149.0944 149.2578 149.8363 149.8911 150.0908 150.4241 150.5913 150.7081 150.8326 151.0406 151.1664 151.5273 151.6626 151.7684 152.2493 153.1666 153.2472 153.9141 154.0655 154.2611 154.7532 154.8441 155.1640 155.3775 155.6075 155.7958 155.9455 156.3677 156.6723 156.9750 157.2096 157.4066 157.7292 158.0543 158.2937 158.4848 159.4335 160.2330 160.5908 160.7185 162.1361 162.4887 163.2088 163.4911 164.1801 164.4590 165.9569 167.3036 168.0669 168.3032 168.6372 169.7990 170.0903 171.1304 172.1247 172.7555 173.0696 173.3578 175.0191 175.3488 177.0067 178.6878 179.8354 179.9997 181.9731 182.6569 183.4461 184.5075 185.9210 186.1908 188.0461 188.3156 188.6763 189.2898 190.0268 190.3055 191.2360 191.7128 191.9016 192.2025 192.2861 196.2265 196.4230 196.8263 198.6904 200.4757 202.1483 202.4534 202.7041 205.3142 206.6266 207.5399 208.3745 222.0460 223.8104 224.1004 227.7533 229.8021 295.2747 298.0530 313.0554 616.4034 619.1592 628.7039 630.9925 633.6677 635.3430 635.6408 637.4626 638.2179 641.3494 643.4533 644.0910 645.8962 646.6126 647.3002 648.1317 648.9837 654.9278 712.4283 892.0761 1201.3599 1207.1937 1211.3886 1212.3039 1214.9239 -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 Cl O O O O O 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 -0.079278 -0.332815 -0.344085 -0.275850 -0.300458 -0.283732 -0.359619 -0.036901 -0.064106 0.174323 0.110235 0.116053 0.197921 -0.165123 0.240459 -0.083281 -0.230152 0.326303 0.070002 -0.230916 -0.017308 -0.139682 -0.114447 -0.145590 -0.124408 0.091563 0.071714 0.116434 0.097279 0.088283 0.123665 0.103826 0.109684 0.110738 0.126122 0.102399 0.101205 0.109898 0.098442 0.101753 0.118564 0.101967 0.102702 0.109407 0.106810 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 Cl O O O O O 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 17.0793 8.3328 8.3441 8.2759 8.3005 8.2837 7.3596 6.0369 6.0641 5.8257 5.8898 5.8839 5.8021 6.1651 5.7595 6.0833 6.2302 5.6737 5.9300 6.2309 6.0173 6.1397 6.1144 6.1456 6.1244 0.9084 0.9283 0.8836 0.9027 0.9117 0.8763 0.8962 0.8903 0.8893 0.8739 0.8976 0.8988 0.8901 0.9016 0.8982 0.8814 0.8980 0.8973 0.8906 0.8932 17.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 -0.0793 -0.3328 -0.3441 -0.2759 -0.3005 -0.2837 -0.3596 -0.0369 -0.0641 0.1743 0.1102 0.1161 0.1979 -0.1651 0.2405 -0.0833 -0.2302 0.3263 0.0700 -0.2309 -0.0173 -0.1397 -0.1144 -0.1456 -0.1244 0.0916 0.0717 0.1164 0.0973 0.0883 0.1237 0.1038 0.1097 0.1107 0.1261 0.1024 0.1012 0.1099 0.0984 0.1018 0.1186 0.1020 0.1027 0.1094 0.1068 1.2435 2.0019 1.9932 2.1221 2.1563 2.1047 3.0466 3.4648 3.9484 3.9343 3.9681 3.3468 3.8002 3.8374 3.9963 3.8188 3.9070 3.9660 3.8194 3.9259 4.1539 3.9023 3.8757 3.9063 3.9001 1.0249 1.0055 1.0054 1.0065 1.0163 1.0018 1.0118 1.0120 0.9855 1.0000 0.9887 0.9887 0.9956 0.9934 0.9867 0.9964 0.9858 1.0000 0.9930 0.9987 1.2435 2.0019 1.9932 2.1221 2.1563 2.1047 3.0466 3.4648 3.9484 3.9343 3.9681 3.3468 3.8002 3.8374 3.9963 3.8188 3.9070 3.9660 3.8194 3.9259 4.1539 3.9023 3.8757 3.9063 3.9001 1.0249 1.0055 1.0054 1.0065 1.0163 1.0018 1.0118 1.0120 0.9855 1.0000 0.9887 0.9887 0.9956 0.9934 0.9867 0.9964 0.9858 1.0000 0.9930 0.9987 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0966 1.0140 0.8906 0.9305 0.9124 1.1970 0.9382 2.1639 1.1522 0.9126 1.3840 1.5156 1.3812 1.2959 0.8619 -0.1421 1.4366 0.9598 1.4452 0.8516 1.3504 1.3321 1.3909 1.3351 0.9349 1.3390 1.0116 0.9912 0.9892 0.9827 1.4086 0.9776 0.9741 0.9799 1.0013 0.9857 0.9847 0.9716 0.9737 0.9887 0.9787 0.9790 0.9869 0.9788 0.9781 0.9857 0.9809 0 18 1 9 1 21 2 12 2 22 3 14 3 23 4 10 5 17 5 24 6 17 6 20 7 8 7 9 7 10 7 11 8 13 8 16 9 12 10 11 11 15 11 17 12 14 13 14 13 25 15 18 15 19 16 26 16 27 16 28 18 20 19 29 19 30 19 31 20 32 21 33 21 34 21 35 22 36 22 37 22 38 23 39 23 40 23 41 24 42 24 43 24 44 -0.026679024 -1589.123182038335 -27.57380 26.16250 -1.41130 -1.95898 2.32538 0.36639 4.48251 -3.88548 0.59703 1.57558 4.00481