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:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-2.57,-2.2375,1.32;2.3752,.7077,-1.2522;.7506,-2.7902,.5854;.0012,-.8486,-.2912;-.7992,.3273,-.197;-1.9717,.3997,-.9644;-.3911,1.3921,.6151;.7984,-1.0555,-1.4945;-2.4036,-.742,-1.8511;.86,1.3639,1.4574;2.2616,-.6849,-1.3606;-2.7226,1.5674,-.9116;-1.1797,2.5388,.6396;.0221,-1.8236,.6568;-2.331,2.6311,-.1179;-3.9114,-.9332,-1.9579;.6103,1.6287,2.9407;3.6892,1.1974,-1.2935;-.9463,-1.6828,1.8205;4.5164,.9179,-.0458;5.8906,1.566,-.14;.7335,-2.1052,-1.7843;.3561,-.4646,-2.297;-1.9652,-1.6716,-1.4903;-1.991,-.5878,-2.8543;1.3847,.4174,1.3441;1.5474,2.1202,1.0714;2.6985,-1.2107,-.504;2.7852,-1.0482,-2.2591;-3.63,1.6496,-1.4946;-.8769,3.3786,1.253;-2.9264,3.5343,-.0914;-4.4051,-.1098,-2.4736;-4.3626,-1.0321,-.9712;-4.1339,-1.8396,-2.5203;1.5453,1.5758,3.4989;-.073,.8993,3.3774;.183,2.6153,3.118;4.2198,.8054,-2.1759;3.6033,2.2783,-1.4339;-1.053,-.6661,2.1872;-.6099,-2.3314,2.6248;3.9844,1.2959,.8312;4.6346,-.1585,.1034;5.8145,2.6492,-.2488;6.4522,1.1894,-.9966;6.4843,1.3677,.7514; 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 1980.8198079429 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 2.669e-06 Time for diagonalization 0.374 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.173 sec Total time needed 0.552 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:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-2.57,-2.2375,1.32;2.3752,.7077,-1.2522;.7506,-2.7902,.5854;.0012,-.8486,-.2912;-.7992,.3273,-.197;-1.9717,.3997,-.9644;-.3911,1.3921,.6151;.7984,-1.0555,-1.4945;-2.4037,-.742,-1.8511;.86,1.3639,1.4574;2.2616,-.6849,-1.3606;-2.7226,1.5674,-.9116;-1.1797,2.5388,.6396;.0221,-1.8236,.6568;-2.331,2.6311,-.1179;-3.9114,-.9332,-1.9579;.6103,1.6287,2.9407;3.6892,1.1974,-1.2935;-.9463,-1.6828,1.8205;4.5164,.9179,-.0458;5.8906,1.566,-.14;.7335,-2.1052,-1.7843;.3561,-.4646,-2.297;-1.9652,-1.6716,-1.4903;-1.991,-.5878,-2.8543;1.3847,.4174,1.3441;1.5474,2.1202,1.0714;2.6985,-1.2107,-.504;2.7852,-1.0482,-2.2591;-3.63,1.6496,-1.4946;-.8769,3.3786,1.253;-2.9264,3.5343,-.0914;-4.4051,-.1098,-2.4736;-4.3626,-1.0321,-.9712;-4.1339,-1.8396,-2.5203;1.5453,1.5758,3.4989;-.073,.8993,3.3774;.183,2.6153,3.118;4.2198,.8054,-2.1759;3.6033,2.2783,-1.4339;-1.053,-.6661,2.1872;-.6099,-2.3314,2.6248;3.9844,1.2959,.8312;4.6346,-.1585,.1034;5.8145,2.6492,-.2488;6.4522,1.1894,-.9966;6.4843,1.3677,.7514; 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:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-2.57,-2.2375,1.32;2.3752,.7077,-1.2522;.7506,-2.7902,.5854;.0012,-.8486,-.2912;-.7992,.3273,-.197;-1.9717,.3997,-.9644;-.3911,1.3921,.6151;.7984,-1.0555,-1.4945;-2.4036,-.742,-1.8511;.86,1.3639,1.4574;2.2616,-.6849,-1.3606;-2.7226,1.5674,-.9116;-1.1797,2.5388,.6396;.0221,-1.8236,.6568;-2.331,2.6311,-.1179;-3.9114,-.9332,-1.9579;.6103,1.6287,2.9407;3.6892,1.1974,-1.2935;-.9463,-1.6828,1.8205;4.5164,.9179,-.0458;5.8906,1.566,-.14;.7335,-2.1052,-1.7843;.3561,-.4646,-2.297;-1.9652,-1.6716,-1.4903;-1.991,-.5878,-2.8543;1.3847,.4174,1.3441;1.5474,2.1202,1.0714;2.6985,-1.2107,-.504;2.7852,-1.0482,-2.2591;-3.63,1.6496,-1.4946;-.8769,3.3786,1.253;-2.9264,3.5343,-.0914;-4.4051,-.1098,-2.4736;-4.3626,-1.0321,-.9712;-4.1339,-1.8396,-2.5203;1.5453,1.5758,3.4989;-.073,.8993,3.3774;.183,2.6153,3.118;4.2198,.8054,-2.1759;3.6033,2.2783,-1.4339;-1.053,-.6661,2.1872;-.6099,-2.3314,2.6248;3.9844,1.2959,.8312;4.6346,-.1585,.1034;5.8145,2.6492,-.2488;6.4522,1.1894,-.9966;6.4843,1.3677,.7514; -1328.97103150 1980.81980794 -3309.79083944 -5752.91430527 2443.12346583 -2653.27061086 1324.29957936 2.00352749 84.000198759809 84.000198759809 168.000397519619 -107.427064935096 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 -2764.9857 -523.4807 -522.4703 -393.4286 -282.6136 -281.4055 -280.9186 -280.8937 -280.7947 -280.6435 -280.1003 -280.0781 -279.7694 -279.7388 -279.6884 -279.6595 -279.6307 -279.6137 -279.5205 -279.4795 -279.3072 -260.2481 -199.0931 -198.8424 -198.8373 -31.8356 -31.6152 -29.1680 -26.7160 -26.5988 -25.1885 -24.8442 -24.3229 -23.9630 -23.1743 -22.7337 -22.3372 -21.4110 -20.7683 -20.3772 -20.2662 -19.7303 -19.1049 -18.2737 -17.9636 -17.2650 -16.6603 -16.5846 -16.2815 -15.9878 -15.8130 -15.3139 -15.1292 -14.9778 -14.8808 -14.6837 -14.5582 -14.4996 -14.4172 -14.0807 -13.7106 -13.6264 -13.5199 -13.2575 -13.0816 -12.9456 -12.8273 -12.6269 -12.6078 -12.5229 -12.3391 -12.0581 -11.9849 -11.8810 -11.5980 -11.5248 -11.1628 -11.1272 -10.7901 -9.9513 -9.7842 -9.3793 -8.9526 -8.8972 1.4760 1.5916 1.8503 2.8487 3.1984 3.4468 3.4621 3.7384 3.8261 3.8593 4.1001 4.3257 4.3576 4.6750 4.7453 4.8063 4.8731 4.9885 5.2149 5.2791 5.3933 5.5071 5.5932 5.7324 5.7842 5.9070 6.0555 6.1025 6.1743 6.3976 6.4683 6.6252 6.7542 6.9083 6.9931 7.0389 7.1920 7.2293 7.3661 7.4489 7.7123 7.7999 7.9886 8.2001 8.2788 8.3245 8.3924 8.4092 8.5943 8.7908 8.8239 9.0633 9.1115 9.2091 9.3585 9.5598 9.6540 9.8907 9.9325 10.2198 10.3801 10.4819 10.6513 10.6829 10.8469 11.0009 11.0870 11.2696 11.4366 11.6416 11.7849 11.8434 11.9398 12.1215 12.2106 12.3654 12.4182 12.5232 12.6575 12.7265 12.7963 12.9682 13.1007 13.1263 13.2301 13.4106 13.4756 13.4823 13.6186 13.7509 13.8697 13.8969 13.9439 14.0952 14.1149 14.1454 14.3354 14.3800 14.5161 14.5753 14.6169 14.7175 14.7573 14.8847 15.0331 15.0447 15.1427 15.1850 15.3022 15.3522 15.4686 15.5175 15.6467 15.7268 15.8731 15.9345 16.2156 16.3664 16.4621 16.5396 16.5841 16.7182 16.9041 16.9885 17.3153 17.3549 17.5754 17.6606 17.7226 18.0488 18.2485 18.3158 18.3928 18.4162 18.6568 18.7650 18.8897 19.1144 19.1524 19.5366 19.7055 19.9587 20.0448 20.2591 20.6090 20.7227 20.9176 21.0689 21.1943 21.3215 21.6906 21.7963 21.8129 22.0574 22.3242 22.3308 22.4552 22.8387 22.9893 23.0258 23.3784 23.4549 23.5900 23.6834 23.8042 23.9047 24.0156 24.2921 24.6483 24.7666 25.0165 25.0880 25.1182 25.1508 25.3801 25.6191 25.6776 25.7378 25.9669 26.0759 26.3532 26.4044 26.7103 26.9082 27.0758 27.1930 27.4730 27.5417 27.6988 27.8850 27.9583 28.0485 28.2334 28.4354 28.5817 28.7609 28.8622 28.9113 29.0386 29.1670 29.3232 29.5280 29.7353 29.8592 29.8825 30.1525 30.2091 30.3213 30.4425 30.6071 30.6824 31.1003 31.1806 31.2569 31.3208 31.5659 31.6732 31.8985 32.0070 32.1551 32.2675 32.5008 32.6416 32.8083 32.8411 32.9207 33.2666 33.2866 33.6644 33.7097 33.8467 33.9185 34.2025 34.3119 34.3524 34.5527 34.6098 34.8642 34.9918 35.0706 35.1660 35.3619 35.5354 35.6330 35.9164 36.0341 36.1072 36.2548 36.5423 36.5687 36.7219 36.8100 36.9268 37.1943 37.3574 37.4271 37.5117 37.8554 37.9693 38.1091 38.3084 38.4996 38.8188 38.9001 38.9724 39.3389 39.4150 39.5935 39.7341 40.0360 40.0725 40.3231 40.4075 40.5178 40.6987 40.7925 40.8872 41.1067 41.2742 41.3325 41.5697 41.7476 41.8694 41.9555 42.1136 42.2114 42.3243 42.4658 42.5160 42.6420 42.7977 42.8535 42.9673 43.1009 43.2723 43.3475 43.4942 43.5367 43.7961 43.9646 44.0809 44.2056 44.2926 44.4654 44.5830 44.6446 44.8116 45.1974 45.2891 45.4957 45.6101 45.7422 46.0355 46.1484 46.2709 46.4711 46.6254 46.6942 46.7919 46.9676 47.1313 47.2600 47.4579 47.6693 48.0266 48.1225 48.3520 48.5016 48.6884 48.7757 48.9497 49.1511 49.4420 49.7366 49.9983 50.1860 50.3513 50.4604 50.7550 51.3209 51.4312 51.7104 51.9403 52.1729 52.6839 53.0777 53.1470 53.6849 53.9928 54.1297 54.2508 54.4579 54.6265 54.8597 55.1660 55.8149 55.9957 56.4702 56.7710 56.7998 56.9368 57.3502 57.4793 57.5548 58.1479 58.2423 58.3378 58.5898 58.6821 58.9427 59.0001 59.2897 59.4073 59.6838 59.7667 59.9562 60.2846 60.3189 60.5762 60.7958 61.2194 61.4410 61.8204 62.1026 62.4234 62.6908 62.8926 63.0044 63.3100 63.6703 63.7906 64.0289 64.3295 64.6026 64.6818 64.8033 65.0603 65.4796 65.9607 66.1656 66.2124 66.3600 66.6198 66.9021 67.1188 67.4739 67.7168 67.9261 68.2092 68.7972 69.2451 69.3979 69.5058 69.5948 69.7425 70.3730 70.5484 70.9848 71.1528 71.3854 71.5941 71.7546 71.9283 72.2367 72.3115 72.6022 72.7142 72.9420 73.0010 73.2842 73.3231 73.5741 73.7214 74.0120 74.1044 74.2930 74.6028 74.9162 74.9781 75.3576 75.5499 75.6184 75.7508 76.0094 76.1045 76.4810 76.7391 77.0436 77.2269 77.3206 77.5817 77.9874 78.1050 78.2613 78.6519 78.8483 78.9718 79.2095 79.2909 79.3653 79.6130 79.7161 79.9064 80.0132 80.2666 80.2909 80.3950 80.5607 80.7776 80.8640 81.0906 81.1758 81.4339 81.5357 81.7029 81.8884 81.9704 82.2474 82.2609 82.6083 82.7603 82.9235 82.9550 83.2122 83.4359 83.5901 83.6740 83.9872 84.1971 84.2968 84.6114 84.7028 84.8550 85.0812 85.1824 85.3334 85.3952 85.5606 85.6595 85.9856 86.0802 86.2977 86.4111 86.5592 86.6088 86.6809 86.7300 86.8218 87.0336 87.1411 87.2526 87.4554 87.5426 87.6628 87.8438 87.9570 88.0453 88.4175 88.5089 88.6754 88.7210 88.8365 88.9416 89.1857 89.2170 89.2632 89.4240 89.5634 89.6610 89.7896 89.9312 90.0237 90.0865 90.3565 90.5671 90.6679 90.7759 90.9851 91.2834 91.3564 91.5193 91.7164 91.7812 92.1432 92.2068 92.3246 92.4967 92.6094 92.7757 92.9327 93.0981 93.2357 93.3203 93.4518 93.6855 93.7991 93.9738 94.1825 94.3058 94.4863 94.6260 94.7963 95.1132 95.2819 95.3619 95.5556 95.6780 96.0320 96.1636 96.2581 96.5155 96.6185 96.8727 97.1253 97.2069 97.2976 97.6464 97.8028 97.9841 98.0892 98.3072 98.3890 98.4568 98.7248 99.0055 99.0590 99.2704 99.3943 99.5250 99.6507 100.0041 100.1829 100.3850 100.4300 100.5886 100.9167 101.0464 101.3172 101.3725 101.4563 101.5906 101.7332 101.7944 102.1146 102.2168 102.3419 102.4437 102.6661 102.7038 102.9225 103.1625 103.4638 103.5092 103.7299 103.8600 103.9476 103.9917 104.3886 104.5413 104.7021 105.0857 105.1558 105.3127 105.5959 105.6432 105.7675 105.8358 106.2074 106.2626 106.3568 106.6518 106.7184 106.9378 107.2746 107.3991 107.4648 107.6248 107.7757 108.0124 108.1047 108.2030 108.4860 108.7129 108.7729 108.8579 108.9087 109.1231 109.4353 109.5422 109.7499 109.7887 110.0641 110.2792 110.3994 110.6604 110.7067 111.0339 111.1660 111.4089 111.6689 111.7374 112.1972 112.2724 112.3221 112.4086 112.6916 112.9161 113.0135 113.0765 113.1968 113.2781 113.5231 113.5870 113.7942 113.9493 114.0128 114.3326 114.3522 114.4865 114.6913 114.7569 114.9070 115.1618 115.3756 115.5045 115.5433 115.6546 115.8078 115.8498 115.9839 116.0512 116.0935 116.3763 116.6866 116.7723 116.9925 117.1372 117.3504 117.5357 117.6605 117.7549 117.8736 118.0554 118.2231 118.4143 118.4907 118.6304 118.8075 119.0861 119.1784 119.4291 119.5432 119.6962 119.7869 119.8720 120.1676 120.2432 120.4380 120.5586 120.8771 121.0065 121.2348 121.3745 121.4662 121.6361 121.6793 121.9058 122.2668 122.3440 122.5646 123.0571 123.3053 123.3507 123.7992 124.0598 124.3722 124.7401 125.0556 125.0715 125.2993 125.6390 125.8145 126.1209 126.4026 126.4874 126.8218 127.1135 127.3385 127.5860 127.8653 127.9499 128.3695 128.6891 129.0510 129.2992 129.4514 129.6142 130.4261 130.5761 130.6193 130.7405 130.8439 131.2121 131.4021 131.5968 131.6089 131.8873 132.1141 132.2257 132.4771 132.6016 132.8413 133.0762 133.3222 133.4925 133.7758 134.2458 134.3489 134.5848 134.8882 135.0304 135.2083 135.4146 135.7844 135.8950 136.0048 136.2522 136.4170 136.5477 136.8492 136.8868 137.2147 137.2861 137.5776 137.9892 138.3468 138.4698 138.6280 138.8037 138.9952 139.6730 140.0330 140.2320 140.7889 140.9838 141.4888 141.7983 141.8107 141.8985 142.4393 142.6439 142.9565 143.4098 143.5382 144.4840 144.7378 144.8198 144.9295 145.2231 145.6417 146.0007 146.1174 146.4446 146.6550 146.8403 147.2487 147.6047 147.7450 147.8543 148.2875 148.3060 148.5016 148.5344 148.9287 149.0929 149.2169 149.3906 149.4866 149.6241 149.8179 149.9841 150.2428 150.4501 150.9052 151.1901 151.4065 151.5656 151.8260 151.9298 152.2256 152.2933 152.6831 152.8575 152.8915 153.1036 153.3396 153.6041 153.8882 154.1077 154.3686 154.6387 154.9313 155.0402 155.1282 155.6069 155.9058 156.1233 156.3391 156.5054 156.7740 157.1951 157.8189 158.0284 158.2489 158.4782 158.5291 158.8494 159.0244 159.0540 159.3354 159.4522 159.7786 160.3593 160.4229 161.1175 161.5418 162.1596 163.2377 164.9590 165.9271 166.4267 167.2904 168.2238 169.0011 170.1624 171.9528 172.4811 175.3406 176.3289 178.3872 178.7469 178.9648 180.9104 183.1165 188.0624 188.8163 189.8512 191.1533 195.2839 196.8958 198.3756 204.3452 206.7783 223.6828 224.4382 226.3813 226.5469 228.6775 296.8659 299.1221 311.6706 622.1772 630.9941 633.4114 634.5368 636.3437 636.8290 638.2308 639.5684 640.6825 642.4494 643.3939 644.0707 645.2937 645.7300 646.6545 647.0084 657.7740 702.5420 907.2105 1199.9155 1211.6846 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 -0.131403 -0.307322 -0.385491 0.002871 0.111956 -0.087964 -0.130364 -0.031773 -0.211486 -0.245106 -0.024383 -0.049026 -0.046342 0.240164 -0.172666 -0.253788 -0.221859 -0.004226 -0.066150 -0.090695 -0.257191 0.103886 0.096076 0.096163 0.085359 0.090469 0.091287 0.098234 0.077513 0.114855 0.113664 0.123059 0.077122 0.090075 0.088722 0.089915 0.071231 0.078159 0.065698 0.087511 0.114598 0.145769 0.058091 0.062530 0.075209 0.078198 0.088851 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 17.1314 8.3073 8.3855 6.9971 5.8880 6.0880 6.1304 6.0318 6.2115 6.2451 6.0244 6.0490 6.0463 5.7598 6.1727 6.2538 6.2219 6.0042 6.0661 6.0907 6.2572 0.8961 0.9039 0.9038 0.9146 0.9095 0.9087 0.9018 0.9225 0.8851 0.8863 0.8769 0.9229 0.9099 0.9113 0.9101 0.9288 0.9218 0.9343 0.9125 0.8854 0.8542 0.9419 0.9375 0.9248 0.9218 0.9111 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 -0.1314 -0.3073 -0.3855 0.0029 0.1120 -0.0880 -0.1304 -0.0318 -0.2115 -0.2451 -0.0244 -0.0490 -0.0463 0.2402 -0.1727 -0.2538 -0.2219 -0.0042 -0.0661 -0.0907 -0.2572 0.1039 0.0961 0.0962 0.0854 0.0905 0.0913 0.0982 0.0775 0.1149 0.1137 0.1231 0.0771 0.0901 0.0887 0.0899 0.0712 0.0782 0.0657 0.0875 0.1146 0.1458 0.0581 0.0625 0.0752 0.0782 0.0889 1.1498 1.9843 2.1212 2.9492 3.8000 3.7662 3.7652 3.8879 3.8952 3.9590 3.9428 3.8584 3.8539 4.1514 4.0702 3.9396 3.9142 3.9302 3.9766 3.8476 3.9674 1.0184 1.0117 1.0081 0.9966 0.9946 1.0004 0.9969 1.0033 1.0051 1.0035 1.0033 1.0015 1.0130 1.0069 1.0064 1.0101 1.0078 1.0023 0.9999 1.0266 1.0067 1.0084 1.0111 1.0044 1.0043 1.0038 1.1498 1.9843 2.1212 2.9492 3.8000 3.7662 3.7652 3.8879 3.8952 3.9590 3.9428 3.8584 3.8539 4.1514 4.0702 3.9396 3.9142 3.9302 3.9766 3.8476 3.9674 1.0184 1.0117 1.0081 0.9966 0.9946 1.0004 0.9969 1.0033 1.0051 1.0035 1.0033 1.0015 1.0130 1.0069 1.0064 1.0101 1.0078 1.0023 0.9999 1.0266 1.0067 1.0084 1.0111 1.0044 1.0043 1.0038 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0048 0.9737 0.9785 1.9689 0.9390 0.8629 1.1911 1.3848 1.3780 0.1040 0.9105 1.3923 0.8973 1.3854 0.9708 0.9804 0.9944 0.9402 1.0411 0.9717 0.9452 1.0332 0.9975 0.9870 0.9681 1.4447 0.9563 1.4670 0.9572 0.9681 0.9744 0.9976 0.9968 0.9975 0.9969 0.9882 1.0000 0.9278 1.0062 0.9866 0.9984 0.9838 0.9506 0.9940 0.9993 0.9932 0.9953 0.9950 0 18 1 10 1 17 2 13 3 4 3 7 3 13 4 5 4 6 5 6 5 8 5 11 6 9 6 12 7 10 7 21 7 22 8 15 8 23 8 24 9 16 9 25 9 26 10 27 10 28 11 14 11 29 12 14 12 30 13 18 14 31 15 32 15 33 15 34 16 35 16 36 16 37 17 19 17 38 17 39 18 40 18 41 19 20 19 42 19 43 20 44 20 45 20 46 -0.027314158 -1328.998345654802 22.38223 -21.89665 0.48558 15.37061 -14.18792 1.18270 -5.16168 4.91224 -0.24944 1.30260 3.31095