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 45 46 Cl O O N 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 H H 1 2 2 3 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 5 5 285.64039999999983 AuxInfo=1/0/N:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-2.4436,1.3717,2.4328;2.1614,-.6707,-.256;.8954,1.8148,1.772;.0627,.0162,.6704;-1.0087,-.5965,-.0457;-1.7908,-1.562,.6068;-1.2456,-.2484,-1.3797;-1.5137,-1.9708,2.0327;-.4063,.7435,-2.1411;1.2948,-.7429,.8248;-2.8225,-2.1617,-.1051;-2.3006,-.8631,-2.0471;4.0346,.2722,-1.3855;2.9607,.4918,-.339;-3.0819,-1.813,-1.4194;-.0292,1.2658,1.2171;4.9425,1.4872,-1.5358;-2.7494,-2.3412,2.8438;.4895,.061,-3.1732;-1.3787,1.9624,1.1255;6.0146,1.2878,-2.5972;-.9894,-1.1676,2.5492;-.8232,-2.8216,2.0273;.2145,1.3357,-1.47;-1.0676,1.4521,-2.6476;1.0197,-1.7932,.9189;1.7759,-.4197,1.7526;-3.4427,-2.9069,.3743;-2.5042,-.591,-3.0761;3.5651,.0448,-2.3474;4.6314,-.6042,-1.1165;3.4182,.7125,.6344;2.3588,1.3696,-.606;-3.8975,-2.2837,-1.9524;4.3409,2.3663,-1.7858;5.4167,1.7118,-.5758;-3.4893,-1.5421,2.8137;-2.4771,-2.5069,3.8856;-3.2252,-3.2556,2.4901;-.0985,-.4818,-3.9138;1.1562,-.6495,-2.6888;1.097,.7948,-3.7043;-1.2222,3.0257,1.2855;-1.8985,1.8044,.1841;6.6539,.4365,-2.3587;6.6552,2.165,-2.6885;5.5716,1.0998,-3.5765; 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 1317 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 1026 ENuc 1959.2228483481 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 [canigo2:18683] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected [canigo2:18683] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [canigo2:18683] 3 more processes have sent help message help-mpi-btl-openib-cpc-base.txt / no cpcs for port Smallest eigenvalue 2.721e-06 Time for diagonalization 1.146 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.248 sec Total time needed 2.487 sec 17 8 8 7 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 1 1 285.64039999999983 AuxInfo=1/0/N:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-2.4436,1.3717,2.4328;2.1614,-.6707,-.256;.8954,1.8148,1.772;.0627,.0162,.6704;-1.0087,-.5965,-.0457;-1.7908,-1.562,.6068;-1.2456,-.2484,-1.3797;-1.5137,-1.9708,2.0327;-.4063,.7435,-2.1411;1.2948,-.7429,.8248;-2.8225,-2.1617,-.1051;-2.3006,-.8631,-2.0471;4.0346,.2722,-1.3855;2.9607,.4918,-.339;-3.0819,-1.813,-1.4194;-.0292,1.2658,1.2171;4.9425,1.4872,-1.5358;-2.7494,-2.3412,2.8438;.4895,.061,-3.1732;-1.3787,1.9624,1.1255;6.0146,1.2878,-2.5972;-.9894,-1.1676,2.5492;-.8232,-2.8216,2.0273;.2145,1.3357,-1.47;-1.0676,1.4521,-2.6476;1.0197,-1.7932,.9189;1.7759,-.4197,1.7526;-3.4427,-2.9069,.3743;-2.5042,-.591,-3.0761;3.5651,.0448,-2.3474;4.6314,-.6042,-1.1165;3.4182,.7125,.6344;2.3588,1.3696,-.606;-3.8975,-2.2837,-1.9524;4.3409,2.3663,-1.7858;5.4167,1.7118,-.5758;-3.4893,-1.5421,2.8137;-2.4771,-2.5069,3.8856;-3.2252,-3.2556,2.4901;-.0985,-.4818,-3.9138;1.1562,-.6495,-2.6888;1.097,.7948,-3.7043;-1.2222,3.0257,1.2855;-1.8985,1.8044,.1841;6.6539,.4365,-2.3587;6.6552,2.165,-2.6885;5.5716,1.0998,-3.5765; 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 4 285.64039999999983 AuxInfo=1/0/N:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-2.4436,1.3717,2.4328;2.1614,-.6707,-.256;.8954,1.8148,1.772;.0627,.0162,.6704;-1.0087,-.5965,-.0457;-1.7908,-1.562,.6068;-1.2456,-.2484,-1.3797;-1.5137,-1.9708,2.0327;-.4063,.7435,-2.1411;1.2948,-.7429,.8248;-2.8225,-2.1617,-.1051;-2.3006,-.8631,-2.0471;4.0346,.2722,-1.3855;2.9607,.4918,-.339;-3.0819,-1.813,-1.4194;-.0292,1.2658,1.2171;4.9425,1.4872,-1.5358;-2.7494,-2.3412,2.8438;.4895,.061,-3.1732;-1.3787,1.9624,1.1255;6.0146,1.2878,-2.5972;-.9894,-1.1676,2.5492;-.8232,-2.8216,2.0273;.2145,1.3357,-1.47;-1.0676,1.4521,-2.6476;1.0197,-1.7932,.9189;1.7759,-.4197,1.7526;-3.4427,-2.9069,.3743;-2.5042,-.591,-3.0761;3.5651,.0448,-2.3474;4.6314,-.6042,-1.1165;3.4182,.7125,.6344;2.3588,1.3696,-.606;-3.8975,-2.2837,-1.9524;4.3409,2.3663,-1.7858;5.4167,1.7118,-.5758;-3.4893,-1.5421,2.8137;-2.4771,-2.5069,3.8856;-3.2252,-3.2556,2.4901;-.0985,-.4818,-3.9138;1.1562,-.6495,-2.6888;1.097,.7948,-3.7043;-1.2222,3.0257,1.2855;-1.8985,1.8044,.1841;6.6539,.4365,-2.3587;6.6552,2.165,-2.6885;5.5716,1.0998,-3.5765; -1328.97809247 1959.22284835 -3288.20094082 -5709.45230200 2421.25136117 -2653.27787870 1324.29978623 2.00353266 84.000316472701 84.000316472701 168.000632945403 -107.426180724107 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.0968 -523.6150 -522.6726 -393.5094 -282.8385 -281.9142 -281.5269 -280.9120 -280.7691 -280.2167 -280.2100 -279.8948 -279.8732 -279.8010 -279.7855 -279.7515 -279.5135 -279.4099 -279.3942 -279.3717 -279.2513 -260.3593 -199.2048 -198.9532 -198.9480 -32.2042 -31.6687 -29.1696 -26.8192 -26.6940 -25.2943 -25.0233 -24.3995 -23.5392 -23.2443 -22.8088 -22.5870 -21.4110 -20.7636 -20.5182 -19.9071 -19.7960 -18.8947 -18.4302 -18.2206 -17.3798 -16.9010 -16.7413 -16.1169 -15.9627 -15.8558 -15.4382 -15.2197 -15.0511 -14.9076 -14.8171 -14.7112 -14.5065 -14.3540 -14.1351 -13.9216 -13.5704 -13.3972 -13.1695 -13.1300 -13.0828 -12.9045 -12.5186 -12.4147 -12.2481 -11.9958 -11.9408 -11.7779 -11.6891 -11.6030 -11.4281 -11.3821 -11.2372 -10.8923 -10.3346 -9.9893 -9.7135 -9.0862 -9.0584 1.3646 1.4743 1.6534 2.8655 3.1320 3.4083 3.4681 3.8018 3.8697 3.9476 4.1331 4.3001 4.3602 4.6628 4.6942 4.7377 4.9013 5.1180 5.1728 5.3021 5.4211 5.5915 5.6902 5.7218 5.7973 5.9524 6.0740 6.1026 6.1348 6.3647 6.4930 6.6193 6.6735 6.8063 6.9099 6.9965 7.0481 7.3107 7.3657 7.5066 7.6612 7.7508 8.0370 8.1110 8.2374 8.3299 8.4195 8.4667 8.6853 8.7555 8.7789 8.8670 8.9867 9.2960 9.4693 9.6339 9.7783 9.8738 10.0453 10.1526 10.2503 10.3593 10.4687 10.5861 10.8476 10.9091 11.1171 11.2427 11.3913 11.4973 11.5934 11.6795 11.7684 11.8469 12.0577 12.2265 12.3409 12.4615 12.5508 12.6675 12.7607 12.8367 12.9406 13.0994 13.1532 13.2183 13.2889 13.4544 13.4718 13.5928 13.7164 13.8940 13.9675 14.0154 14.0936 14.2495 14.3781 14.3931 14.4676 14.6084 14.6801 14.7568 14.8379 14.9348 15.0250 15.1105 15.2153 15.2793 15.3828 15.4661 15.5374 15.5857 15.6370 15.8668 15.8863 16.0789 16.2321 16.4174 16.5495 16.5814 16.5966 16.7819 16.8165 17.1231 17.1968 17.3865 17.5798 17.6508 17.6853 17.8597 17.9298 18.2929 18.5081 18.6541 18.6556 18.8349 18.8728 19.0182 19.2093 19.3478 19.4231 19.8256 19.9485 20.1811 20.2412 20.4370 20.7153 20.8159 20.9212 21.0913 21.4243 21.5515 21.6072 21.7583 22.1090 22.2233 22.4042 22.5523 22.9414 22.9808 23.1706 23.1783 23.4866 23.5488 23.6631 23.7899 23.9529 24.1698 24.3276 24.4258 24.6625 24.7858 24.9656 25.0237 25.1496 25.2268 25.3198 25.6706 25.9572 26.1543 26.3923 26.5513 26.6639 26.7762 26.9528 27.0365 27.2884 27.4055 27.4911 27.7492 27.9279 28.1747 28.2555 28.3176 28.4501 28.5379 28.8006 29.0538 29.1341 29.2454 29.3224 29.4359 29.5432 29.8526 29.9474 30.1179 30.1864 30.3256 30.4378 30.6276 30.8040 30.9523 30.9853 31.1856 31.2838 31.4210 31.5941 31.9080 32.0579 32.1276 32.3015 32.3978 32.4459 32.6378 32.7663 33.0611 33.1460 33.3399 33.5280 33.7298 33.8015 33.8823 33.9923 34.0635 34.3885 34.6081 34.7358 34.7660 34.9562 35.1839 35.2392 35.4416 35.6559 35.6754 35.9064 36.1576 36.1781 36.2555 36.4806 36.5300 36.6966 36.9657 37.1446 37.2606 37.4361 37.4774 37.6654 37.7666 37.9512 38.0170 38.3127 38.3863 38.5199 38.9211 38.9630 39.3161 39.4505 39.5153 39.7275 39.8010 39.9340 39.9922 40.2560 40.3664 40.4006 40.5211 40.6937 40.9334 41.0735 41.3166 41.4564 41.5420 41.6961 41.7593 41.9048 42.0473 42.0697 42.2516 42.5000 42.5517 42.6418 42.8134 42.8947 43.0435 43.2620 43.2826 43.3799 43.5828 43.8091 43.8260 43.8993 44.1539 44.3178 44.4045 44.5317 44.6666 44.7315 44.9507 45.2232 45.3492 45.4478 45.6058 45.7485 45.8707 45.9190 46.1500 46.3459 46.5113 46.5893 46.9763 47.0953 47.1643 47.4431 47.4926 47.7487 48.1511 48.2910 48.4691 48.6383 48.6900 48.8168 49.0299 49.1921 49.4614 49.6760 49.9990 50.2491 50.5881 50.7901 50.9684 51.1598 51.4879 51.5743 51.8962 52.1744 52.5254 52.7789 53.2135 53.4089 53.9505 53.9967 54.3448 54.3949 54.7284 55.2286 55.4565 56.0800 56.1396 56.4784 56.5923 56.9406 57.1565 57.6196 57.8480 57.9005 57.9758 58.1905 58.6073 58.6585 58.7777 58.8605 59.0636 59.5422 59.6293 59.8945 60.0899 60.1372 60.3276 60.7541 60.9268 61.0148 61.3912 61.5742 61.9382 62.1372 62.2481 62.3097 62.6272 62.8645 63.3719 63.6117 63.8449 63.9708 64.2726 64.5317 64.7215 64.9530 65.3606 65.4283 65.8475 66.0759 66.2708 66.6382 66.9471 67.0078 67.1354 67.5145 67.6698 68.0250 68.2712 68.7340 69.2027 69.2952 69.4044 69.6597 70.1610 70.3535 70.5818 71.1542 71.3049 71.4492 71.5992 71.9323 72.1728 72.3842 72.4137 72.6251 72.7766 72.8534 72.9483 73.4450 73.7838 73.9571 74.0879 74.3777 74.5277 74.6510 74.8247 75.0048 75.3213 75.4575 75.6016 75.8116 76.2684 76.5411 76.8502 77.0886 77.0997 77.3566 77.5394 77.6326 77.6746 77.8437 78.3685 78.5327 78.8462 78.9479 79.0493 79.1630 79.2608 79.4317 79.8937 80.0194 80.0729 80.2079 80.4261 80.5213 80.6149 80.7642 80.8321 81.0710 81.1299 81.4572 81.6026 81.6939 81.9495 82.0216 82.1435 82.1950 82.3991 82.6145 82.8316 82.9827 83.3242 83.4306 83.6044 83.8601 84.1458 84.2444 84.3345 84.4599 84.7682 84.8183 84.9318 85.0054 85.0975 85.3851 85.4925 85.6683 85.7972 85.9471 86.0599 86.2306 86.2676 86.3348 86.5489 86.6617 86.6864 86.8670 87.0241 87.1525 87.3855 87.5084 87.6305 87.8222 88.0104 88.1307 88.3554 88.4307 88.5421 88.7212 88.7601 88.8847 89.0840 89.2217 89.3668 89.4852 89.6039 89.6816 89.8494 89.9447 90.0167 90.2246 90.3527 90.5217 90.7775 90.7919 90.8799 90.9956 91.1534 91.2551 91.5099 91.6654 91.8246 91.8924 92.1588 92.3134 92.3575 92.6861 92.7800 92.9380 93.0975 93.2189 93.4878 93.5776 93.7362 93.8513 93.9013 94.1953 94.3943 94.4389 94.8420 94.9871 95.1269 95.3106 95.5412 95.7639 95.8729 96.0207 96.1316 96.3383 96.4815 96.7548 96.9362 97.1651 97.3532 97.6047 97.8026 97.8792 98.0781 98.2156 98.4066 98.5944 98.6954 98.8094 99.1461 99.1690 99.4754 99.5144 99.6277 99.7014 100.0773 100.1605 100.3980 100.5148 100.6527 100.7437 100.8931 101.2181 101.3532 101.3861 101.5197 101.9933 102.0880 102.1322 102.2457 102.3771 102.7179 102.7776 102.9466 103.1911 103.3376 103.5431 103.6719 103.8201 104.0674 104.2954 104.3890 104.4238 104.6382 104.7941 104.9316 105.2699 105.4436 105.6570 105.8516 106.0725 106.2004 106.3598 106.5871 106.7158 106.8419 107.1469 107.4313 107.4890 107.5241 107.6895 107.8400 107.8978 108.1410 108.2749 108.3889 108.6391 108.7333 108.8553 109.1278 109.2367 109.4210 109.6161 109.6979 109.9090 110.1742 110.1864 110.4249 110.5204 110.7472 110.8484 111.1876 111.3366 111.4059 111.7081 111.8056 112.1356 112.1547 112.2965 112.3454 112.5051 112.7662 112.8585 112.9685 113.0772 113.1164 113.4210 113.4890 113.6927 113.9196 114.0235 114.2588 114.3824 114.4234 114.5804 114.7525 114.8527 115.1881 115.3427 115.4124 115.4842 115.6567 115.6635 115.7717 116.0915 116.1904 116.4627 116.5752 116.8573 116.9989 117.1741 117.3366 117.3913 117.4377 117.5076 117.7729 117.9553 118.0273 118.2815 118.3800 118.6022 118.6490 118.9333 119.0789 119.1397 119.4686 119.6940 119.7912 119.9671 120.1609 120.3212 120.4197 120.4752 120.5940 120.8364 121.0118 121.2340 121.3872 121.5258 121.8584 122.1611 122.3895 122.5147 122.8909 123.0831 123.2781 123.4105 123.4546 123.7554 124.0922 124.2303 124.4750 124.6409 124.9975 125.1761 125.3901 126.0094 126.1526 126.4516 126.8153 127.1099 127.2941 127.4817 127.6883 127.9151 128.2283 128.3957 128.5463 129.1270 129.3298 129.7143 129.8378 130.1960 130.4571 130.5881 130.7059 131.0200 131.1604 131.5746 131.5996 131.7320 131.9857 132.1138 132.1321 132.5549 133.0884 133.1457 133.2495 133.5034 133.6264 133.8581 134.1123 134.3651 134.6195 135.0073 135.2970 135.6014 135.6829 135.8960 136.3948 136.4696 136.6865 136.7828 136.9717 137.2254 137.2674 137.2883 137.8450 138.2111 138.4907 138.5545 138.7451 138.9330 139.0976 139.3960 139.6482 139.7273 140.1926 140.5904 140.7360 141.4747 141.6062 141.7512 142.1620 142.3576 142.7252 143.3304 143.5023 143.8277 144.5227 144.6029 145.0264 145.2650 145.6107 145.9767 146.0899 146.2943 146.5581 146.6304 146.8291 146.9247 147.6511 147.7246 148.0926 148.3225 148.3703 148.5763 148.9830 149.1767 149.1860 149.3160 149.4947 149.6086 149.7705 150.1946 150.2581 150.5025 150.7821 150.9965 151.2597 151.5590 151.9324 151.9968 152.2492 152.6927 152.8335 153.0078 153.1421 153.2907 153.3249 153.4874 153.7956 153.9931 154.1440 154.4177 154.8927 154.9561 155.3358 155.3885 155.5790 155.8932 156.1883 156.4871 157.1798 157.5649 158.0680 158.2630 158.2960 158.4359 158.5971 158.8614 158.9054 159.0412 159.2332 159.6671 159.7179 160.0311 160.2137 160.6359 160.7154 161.2902 162.7436 164.8580 165.0720 165.9868 166.6248 167.7953 169.1525 169.8391 171.5640 172.3608 175.1184 176.3700 177.4718 178.7179 179.3992 180.7788 183.0349 187.8758 188.0876 189.9162 191.1167 195.4768 196.8743 198.0732 203.8247 206.9301 223.5394 224.3096 226.2261 226.4137 228.5720 296.6940 298.9500 311.0705 621.9667 630.7258 633.2139 634.4094 636.1650 636.6690 636.7779 639.4506 640.8209 641.5181 643.3020 643.9075 644.6998 645.9329 646.8873 647.7745 657.5823 701.2527 905.9913 1199.8221 1212.2703 -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 O N 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 H H -0.125180 -0.317803 -0.369059 0.007185 0.105777 -0.076047 -0.189825 -0.219581 -0.173760 0.092430 -0.052550 -0.054937 -0.079515 -0.014960 -0.163445 0.212922 -0.088502 -0.250653 -0.271421 -0.067734 -0.260526 0.099725 0.088558 0.071344 0.097731 0.099794 0.112789 0.116105 0.114342 0.053678 0.065643 0.093958 0.072223 0.124965 0.055616 0.058527 0.089842 0.089849 0.077615 0.086866 0.094293 0.089063 0.143617 0.127838 0.074292 0.085608 0.073304 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 O N 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 H H 17.1252 8.3178 8.3691 6.9928 5.8942 6.0760 6.1898 6.2196 6.1738 5.9076 6.0526 6.0549 6.0795 6.0150 6.1634 5.7871 6.0885 6.2507 6.2714 6.0677 6.2605 0.9003 0.9114 0.9287 0.9023 0.9002 0.8872 0.8839 0.8857 0.9463 0.9344 0.9060 0.9278 0.8750 0.9444 0.9415 0.9102 0.9102 0.9224 0.9131 0.9057 0.9109 0.8564 0.8722 0.9257 0.9144 0.9267 17.0000 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 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 1.0000 1.0000 -0.1252 -0.3178 -0.3691 0.0072 0.1058 -0.0760 -0.1898 -0.2196 -0.1738 0.0924 -0.0526 -0.0549 -0.0795 -0.0150 -0.1634 0.2129 -0.0885 -0.2507 -0.2714 -0.0677 -0.2605 0.0997 0.0886 0.0713 0.0977 0.0998 0.1128 0.1161 0.1143 0.0537 0.0656 0.0940 0.0722 0.1250 0.0556 0.0585 0.0898 0.0898 0.0776 0.0869 0.0943 0.0891 0.1436 0.1278 0.0743 0.0856 0.0733 1.1531 1.9881 2.1271 2.8901 3.7522 3.7723 3.8206 3.8970 3.8651 3.9780 3.8645 3.8743 3.8649 3.9121 4.0628 4.1948 3.8893 3.9369 3.9039 3.9643 3.9544 1.0081 0.9970 1.0244 0.9992 0.9986 1.0064 1.0055 1.0037 1.0149 1.0198 1.0089 0.9859 1.0026 1.0068 1.0090 1.0135 1.0072 1.0014 1.0111 1.0216 1.0039 1.0089 1.0090 1.0030 1.0052 1.0030 1.1531 1.9881 2.1271 2.8901 3.7522 3.7723 3.8206 3.8970 3.8651 3.9780 3.8645 3.8743 3.8649 3.9121 4.0628 4.1948 3.8893 3.9369 3.9039 3.9643 3.9544 1.0081 0.9970 1.0244 0.9992 0.9986 1.0064 1.0055 1.0037 1.0149 1.0198 1.0089 0.9859 1.0026 1.0068 1.0090 1.0135 1.0072 1.0014 1.0111 1.0216 1.0039 1.0089 1.0090 1.0030 1.0052 1.0030 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0099 1.0328 0.9221 1.9945 0.9251 0.8615 1.1674 1.3799 1.3647 0.9103 1.3948 0.9183 1.3924 0.9376 1.0386 0.9744 0.9242 1.0260 1.0008 0.9715 1.0021 1.4437 0.9563 1.4680 0.9618 0.9481 0.9419 0.9985 0.9973 0.9758 0.9981 0.9734 0.9751 0.9448 0.9973 0.9990 0.9975 0.9970 0.9955 0.9950 0.9912 0.9998 0.9834 0.9818 0.9945 1.0005 0.9957 0 19 1 9 1 13 2 15 3 4 3 9 3 15 4 5 4 6 5 7 5 10 6 8 6 11 7 17 7 21 7 22 8 18 8 23 8 24 9 25 9 26 10 14 10 27 11 14 11 28 12 13 12 16 12 29 12 30 13 31 13 32 14 33 15 19 16 20 16 34 16 35 17 36 17 37 17 38 18 39 18 40 18 41 19 42 19 43 20 44 20 45 20 46 -0.026871246 -1329.004963720419 24.43703 -24.72737 -0.29034 -4.92778 4.52309 -0.40469 -18.89504 18.07237 -0.82267 0.96170 2.44445