Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N N 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 1 2 3 3 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 5 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44nClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:4.7764,.1801,1.9278;-1.5732,-.8062,1.1963;-.3549,-1.304,-1.4009;.3974,-1.838,-.4339;1.5867,-1.6616,-2.316;-2.1074,-.2118,.0506;-3.6632,-.1435,.2151;-1.7441,1.2904,-.1171;-4.0739,.8874,-.8408;-2.9161,1.8965,-.914;-1.7682,-1.054,-1.198;-.4117,1.7117,-.7323;-4.0203,.3783,1.6141;-4.3758,-1.4815,.0351;.8622,1.3092,-.0348;.3718,-1.2167,-2.5208;.9429,1.1076,1.3401;2.0306,1.1792,-.7791;2.1402,.7639,1.9476;3.2363,.8372,-.1901;1.5553,-2.0256,-1.0209;3.2823,.6254,1.1771;-1.7729,1.7049,.8943;-5.0275,1.357,-.5941;-4.2227,.4027,-1.81;-2.6268,2.0804,-1.9522;-3.1937,2.8691,-.5058;-2.1373,-.5754,-2.1064;-2.2528,-2.0272,-1.1204;-.4319,2.8069,-.7867;-.363,1.3901,-1.7768;-5.1042,.4798,1.6915;-3.6928,-.307,2.3936;-3.5942,1.3571,1.8332;-3.9458,-2.2479,.682;-5.429,-1.3828,.303;-4.3527,-1.8466,-.9928;-.7007,-1.183,1.0006;-.0198,-.8301,-3.4497;.0622,1.199,1.9607;2.0031,1.3316,-1.8511;2.1811,.6006,3.0157;4.127,.726,-.7928;2.4032,-2.4302,-.4921; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1322 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1001 ENuc 2080.4180755050 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.314e-06 Time for diagonalization 0.331 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.341 sec Total time needed 0.676 sec 17 8 7 7 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 1 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44nClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:4.7764,.1801,1.9278;-1.5732,-.8062,1.1963;-.3549,-1.3041,-1.4009;.3974,-1.838,-.4339;1.5867,-1.6616,-2.316;-2.1074,-.2118,.0506;-3.6632,-.1435,.2151;-1.7441,1.2904,-.1171;-4.0739,.8874,-.8408;-2.9161,1.8965,-.914;-1.7682,-1.054,-1.198;-.4117,1.7117,-.7323;-4.0203,.3783,1.6141;-4.3758,-1.4815,.0351;.8622,1.3092,-.0348;.3718,-1.2167,-2.5208;.9429,1.1076,1.3401;2.0306,1.1792,-.7791;2.1402,.7639,1.9476;3.2363,.8372,-.1901;1.5553,-2.0256,-1.0209;3.2823,.6254,1.1771;-1.7729,1.7049,.8943;-5.0275,1.357,-.5941;-4.2227,.4027,-1.81;-2.6268,2.0804,-1.9522;-3.1937,2.8691,-.5058;-2.1373,-.5754,-2.1064;-2.2528,-2.0272,-1.1204;-.4319,2.8069,-.7867;-.363,1.3901,-1.7768;-5.1042,.4798,1.6915;-3.6928,-.307,2.3936;-3.5942,1.3571,1.8332;-3.9458,-2.2479,.682;-5.429,-1.3828,.303;-4.3527,-1.8466,-.9928;-.7007,-1.183,1.0006;-.0198,-.8301,-3.4497;.0622,1.199,1.9607;2.0031,1.3316,-1.8511;2.1811,.6006,3.0157;4.127,.726,-.7928;2.4032,-2.4302,-.4921; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44nClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:4.7764,.1801,1.9278;-1.5732,-.8062,1.1963;-.3549,-1.304,-1.4009;.3974,-1.838,-.4339;1.5867,-1.6616,-2.316;-2.1074,-.2118,.0506;-3.6632,-.1435,.2151;-1.7441,1.2904,-.1171;-4.0739,.8874,-.8408;-2.9161,1.8965,-.914;-1.7682,-1.054,-1.198;-.4117,1.7117,-.7323;-4.0203,.3783,1.6141;-4.3758,-1.4815,.0351;.8622,1.3092,-.0348;.3718,-1.2167,-2.5208;.9429,1.1076,1.3401;2.0306,1.1792,-.7791;2.1402,.7639,1.9476;3.2363,.8372,-.1901;1.5553,-2.0256,-1.0209;3.2823,.6254,1.1771;-1.7729,1.7049,.8943;-5.0275,1.357,-.5941;-4.2227,.4027,-1.81;-2.6268,2.0804,-1.9522;-3.1937,2.8691,-.5058;-2.1373,-.5754,-2.1064;-2.2528,-2.0272,-1.1204;-.4319,2.8069,-.7867;-.363,1.3901,-1.7768;-5.1042,.4798,1.6915;-3.6928,-.307,2.3936;-3.5942,1.3571,1.8332;-3.9458,-2.2479,.682;-5.429,-1.3828,.303;-4.3527,-1.8466,-.9928;-.7007,-1.183,1.0006;-.0198,-.8301,-3.4497;.0622,1.199,1.9607;2.0031,1.3316,-1.8511;2.1811,.6006,3.0157;4.127,.726,-.7928;2.4032,-2.4302,-.4921; -1360.81982922 2080.41807550 -3441.23790472 -5993.24542887 2552.00752415 -2716.96569181 1356.14586259 2.00344651 85.000015148746 85.000015148746 170.000030297493 -110.269823406609 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.0661 -523.0758 -395.2167 -393.4065 -392.3927 -281.7131 -281.5458 -281.3133 -281.2880 -281.0854 -280.1277 -280.0733 -279.9525 -279.9145 -279.9050 -279.9023 -279.8124 -279.7971 -279.7411 -279.6504 -279.3837 -279.2164 -260.3659 -199.2004 -198.9705 -198.9633 -33.3189 -31.1818 -28.2527 -27.5312 -26.8511 -26.3748 -26.1212 -24.8047 -23.7682 -23.6759 -23.6404 -22.4377 -21.8815 -21.3647 -20.6220 -20.5004 -19.9141 -19.5536 -19.0233 -18.5529 -17.8325 -17.6921 -17.4559 -16.7970 -16.1271 -16.0119 -15.7245 -15.6313 -15.4418 -15.0669 -14.8942 -14.6124 -14.5376 -14.3709 -14.2334 -14.2017 -13.9275 -13.4981 -13.4178 -13.1823 -12.9606 -12.8258 -12.6853 -12.5303 -12.2671 -12.1164 -11.7108 -11.6429 -11.5247 -11.3857 -11.1429 -11.0533 -10.9668 -10.7271 -10.5362 -9.9951 -9.6711 -9.4134 -8.7017 1.5131 1.5825 1.8343 2.4246 3.0285 3.0894 3.1935 3.4592 3.7414 4.0045 4.0678 4.2153 4.3546 4.4518 4.6909 4.7674 4.8848 5.0126 5.1133 5.2527 5.3607 5.5423 5.6790 5.8295 5.8816 5.9428 6.0783 6.1992 6.4003 6.4893 6.5809 6.6888 6.7618 6.8280 7.0897 7.2222 7.2732 7.3488 7.6143 7.7779 7.8607 8.1951 8.2584 8.4248 8.5847 8.6882 8.8234 8.9529 9.0423 9.1050 9.1806 9.2744 9.4961 9.5997 9.7658 9.9057 10.0124 10.1744 10.2440 10.4266 10.4892 10.6362 10.9591 11.0935 11.1518 11.1798 11.3751 11.5416 11.6618 11.7104 11.8567 11.9182 11.9819 12.1928 12.2402 12.3020 12.5010 12.5522 12.6092 12.6773 12.8653 12.9016 12.9863 13.1182 13.2085 13.4016 13.4058 13.6165 13.7213 13.7455 13.8847 13.9671 13.9985 14.0702 14.1756 14.2496 14.3918 14.4921 14.5906 14.6718 14.9364 14.9619 15.0343 15.1651 15.2722 15.3932 15.3978 15.4890 15.6673 15.7209 15.8858 15.9996 16.0943 16.1886 16.3470 16.4359 16.5353 16.9087 16.9269 17.0157 17.1087 17.3232 17.5150 17.6147 17.7479 17.9288 18.0529 18.2207 18.4938 18.6025 18.6914 18.8412 19.1234 19.2058 19.5211 19.6156 19.8151 19.9258 20.0151 20.4814 20.5598 20.5707 20.7429 20.9438 21.0996 21.4267 21.6836 21.7009 21.8444 22.0449 22.1527 22.2074 22.3536 22.5016 22.7015 22.8403 23.1331 23.2400 23.2571 23.5015 23.6831 23.7719 23.8620 23.9322 24.0892 24.3952 24.5985 24.6370 24.8265 25.0861 25.1396 25.3888 25.6149 25.8436 26.0518 26.3360 26.3950 26.5919 26.6512 26.9318 26.9914 27.2737 27.3677 27.6338 27.9247 28.1539 28.2281 28.3555 28.5366 28.6796 28.8505 28.9683 29.1379 29.1780 29.4069 29.5605 29.5977 29.8545 30.0949 30.2133 30.3161 30.5318 30.5613 30.9155 31.0731 31.0946 31.2618 31.4155 31.6547 31.8093 31.9228 32.0800 32.1829 32.3833 32.4370 32.7258 32.7625 33.1879 33.2905 33.3912 33.5886 33.6487 33.8291 33.9791 34.0163 34.4144 34.4697 34.6889 34.7169 34.9724 35.1433 35.3057 35.4724 35.6682 35.9145 36.0662 36.2144 36.3861 36.4489 36.6193 36.8379 36.9687 37.1203 37.4354 37.5845 37.6221 37.7332 37.9498 38.0977 38.2163 38.3235 38.4607 38.6437 38.8544 38.8910 39.0006 39.4244 39.4708 39.5204 39.6460 39.9386 39.9907 40.1572 40.1886 40.2274 40.4745 40.7686 40.8485 41.1781 41.4054 41.4932 41.6302 41.8210 41.8863 42.0765 42.1640 42.1911 42.4281 42.6785 42.7297 42.9511 43.1031 43.3143 43.5276 43.6633 43.8462 43.9776 44.0035 44.2080 44.2934 44.5566 44.6792 44.7447 44.9245 45.0349 45.2234 45.3872 45.4791 45.7651 45.8347 45.9720 46.1064 46.2213 46.4840 46.7560 46.7820 46.8977 47.2212 47.3759 47.5365 47.6957 47.8929 47.9910 48.3014 48.5805 48.8287 48.9630 49.1986 49.2824 49.4089 49.6024 49.7779 49.9912 50.1447 50.3273 50.5668 50.6150 50.8641 51.1130 51.2344 51.3182 51.4985 51.7972 52.0417 52.2317 52.3111 52.4834 52.7318 53.0344 53.2897 53.4161 53.8554 53.9200 54.2190 54.5776 54.7772 54.8618 55.1163 55.3638 55.7190 55.8085 56.4463 56.5434 56.7074 56.8500 57.2014 57.6243 57.9962 58.2439 58.2668 58.4224 58.7321 58.8814 59.2437 59.3836 59.5543 59.7767 60.0473 60.1554 60.2536 60.4111 60.6179 61.1370 61.2262 61.4907 61.7124 61.8871 62.0515 62.4438 62.5573 62.9469 63.2810 63.3790 63.6017 63.7207 64.3044 64.5579 64.7669 65.0945 65.2949 65.4417 65.5665 65.7158 66.0404 66.2164 66.6398 66.8386 67.1910 67.4220 67.5917 67.9058 68.2113 68.4197 68.7598 68.8492 69.1314 69.4407 69.7907 70.0145 70.3687 70.6096 70.9694 71.4912 71.8540 72.2047 72.2346 72.2660 73.0485 73.2062 73.3930 73.9071 74.1652 74.3292 74.5419 74.7331 74.8291 75.2619 75.4380 75.7015 75.8358 75.9052 76.1141 76.4094 76.6059 76.7215 76.9967 77.5420 77.5716 77.6761 77.9625 78.0993 78.1882 78.2743 78.3746 78.5034 78.6396 79.1248 79.2823 79.5277 79.5747 79.7458 79.9262 80.0594 80.3021 80.5234 80.6403 80.8655 80.9693 81.1838 81.2241 81.4500 81.7636 81.9907 82.0389 82.3011 82.3681 82.4547 82.6692 82.7103 82.8101 82.9766 83.1237 83.3285 83.4881 83.7138 83.9474 83.9938 84.1722 84.4099 84.6329 84.6632 84.9082 84.9778 85.4320 85.4728 85.7966 85.8604 85.9581 86.2480 86.3567 86.5848 86.6818 86.7474 87.0934 87.1776 87.3593 87.4729 87.6758 87.7996 87.8384 87.9698 88.3237 88.3699 88.6872 88.9197 89.1374 89.2098 89.4164 89.4645 89.6262 89.7557 89.8321 90.0596 90.0741 90.3783 90.4680 90.6197 90.7571 90.8885 90.9194 91.1115 91.2074 91.3731 91.6262 91.7522 91.8881 91.9519 92.2054 92.3389 92.5756 92.6815 92.8508 93.0173 93.1612 93.3042 93.3962 93.5742 93.7586 93.8591 93.9070 94.1758 94.3653 94.7005 94.8302 94.9572 95.0383 95.1548 95.4451 95.5233 95.8243 95.9190 95.9703 96.0647 96.4242 96.5400 96.8058 96.8960 97.0968 97.2430 97.3970 97.6519 97.8228 97.8937 98.1808 98.3272 98.4615 98.5909 98.6075 98.7621 99.0839 99.1085 99.2414 99.3590 99.5316 99.7816 100.1116 100.1483 100.3189 100.4259 100.6455 100.8602 101.0667 101.1681 101.2881 101.4808 101.7531 101.9853 102.1305 102.1879 102.5359 102.6575 102.8953 103.0008 103.1047 103.3473 103.5432 103.7517 103.8625 103.9243 103.9498 104.2339 104.5634 104.7379 104.8922 105.1192 105.1652 105.4869 105.6954 105.7330 105.9756 106.2626 106.3149 106.4395 106.5154 106.7113 107.1245 107.2838 107.4504 107.4665 107.6678 107.7593 107.9301 108.0599 108.1971 108.3363 108.5441 108.7859 108.9126 109.1901 109.2498 109.4472 109.6905 109.9624 110.1148 110.3523 110.5624 110.6535 110.7040 111.0398 111.2596 111.4206 111.5802 111.8120 111.8867 112.1035 112.2756 112.3644 112.4947 112.9193 113.0297 113.4056 113.4707 113.6639 113.7348 113.8739 114.2404 114.3803 114.4622 114.6782 114.8526 114.9431 115.0896 115.3917 115.6461 115.7564 115.8604 116.0018 116.1436 116.4528 116.5812 116.7023 116.8851 117.0003 117.3985 117.4943 117.7425 117.9228 117.9746 118.2112 118.3880 118.4633 118.5682 118.7780 118.9528 119.0417 119.2209 119.3764 119.6404 119.9615 119.9775 120.0908 120.2813 120.4653 120.6554 120.7149 120.9505 121.1657 121.3174 121.5726 121.6714 121.9995 122.1069 122.3449 122.7654 122.8796 123.1300 123.3926 123.6032 123.7170 123.8253 124.3361 124.5372 124.7368 124.7883 125.2319 125.6902 125.8965 126.0893 126.3591 126.7763 126.8691 127.2755 127.5837 127.7767 127.9220 128.0214 128.2807 128.5575 128.7172 128.7514 129.0174 129.4850 129.6490 129.7048 129.8237 130.5225 130.6986 131.1283 131.2653 131.3985 131.5866 131.8952 131.9857 132.0630 132.3247 132.4766 132.7614 132.8578 132.9971 133.2502 133.4955 133.6118 133.7499 133.8477 133.9465 134.0717 134.3954 134.4564 134.9354 135.2591 135.3470 135.5080 135.7446 136.0297 136.4122 136.5462 136.9944 137.3332 137.4967 137.6109 137.9873 138.0816 138.1763 138.6359 138.8423 138.8745 139.1561 139.5422 139.7097 139.8893 140.1910 140.4592 140.6444 140.7769 140.9784 141.1003 141.5684 141.7469 142.0668 142.2396 142.4372 142.8088 143.1320 143.4669 143.5460 143.8318 144.3612 144.4484 144.5163 144.6859 145.0280 145.3885 145.7039 146.0267 146.1886 146.6237 146.9359 146.9703 147.2127 147.5074 147.6349 147.8477 148.2636 148.5760 148.6514 148.9414 149.1666 149.4345 149.6471 149.8925 150.2248 150.3104 150.4049 150.8830 151.0622 151.2388 151.5060 151.7897 152.0525 152.3751 152.8446 153.0956 153.2074 153.8620 154.0779 154.4670 154.6697 154.8988 155.0338 155.4407 155.7580 156.0933 156.4612 156.7205 157.0854 157.4133 157.6963 157.8963 158.1932 158.3777 158.6295 158.8250 159.0152 159.6160 159.9605 160.2223 160.3262 160.5749 160.9353 161.1297 161.4255 161.8996 162.3546 162.7153 162.8798 163.4201 163.8132 164.6142 166.1952 167.8444 169.9979 171.0858 171.8071 173.3752 176.4037 178.8509 181.8251 183.1801 186.8025 187.9985 190.1508 193.6915 197.8513 199.3680 206.5465 210.9249 221.8920 223.2265 223.9869 227.6677 229.9058 295.1962 297.7021 312.8969 618.7756 627.2562 628.4905 628.6531 634.9009 635.9894 637.9514 639.8960 641.2129 641.3504 644.0248 644.4383 645.3271 648.9112 649.6874 651.1239 656.2944 713.2688 881.3244 887.3517 903.9116 1213.6161 -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 Cl O N N 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 -0.088589 -0.385542 0.162406 -0.330438 -0.324672 0.466769 0.233638 -0.055717 -0.253282 -0.213080 -0.299907 -0.201127 -0.342411 -0.345596 0.116357 0.002092 -0.225276 -0.216682 -0.114705 -0.131845 0.082638 0.082384 0.091577 0.082126 0.078833 0.080652 0.090406 0.109805 0.142112 0.108977 0.066105 0.084598 0.110625 0.089398 0.113978 0.094981 0.073367 0.205927 0.144978 0.120231 0.113471 0.120314 0.122426 0.137698 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 Cl O N N 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 17.0886 8.3855 6.8376 7.3304 7.3247 5.5332 5.7664 6.0557 6.2533 6.2131 6.2999 6.2011 6.3424 6.3456 5.8836 5.9979 6.2253 6.2167 6.1147 6.1318 5.9174 5.9176 0.9084 0.9179 0.9212 0.9193 0.9096 0.8902 0.8579 0.8910 0.9339 0.9154 0.8894 0.9106 0.8860 0.9050 0.9266 0.7941 0.8550 0.8798 0.8865 0.8797 0.8776 0.8623 17.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0886 -0.3855 0.1624 -0.3304 -0.3247 0.4668 0.2336 -0.0557 -0.2533 -0.2131 -0.2999 -0.2011 -0.3424 -0.3456 0.1164 0.0021 -0.2253 -0.2167 -0.1147 -0.1318 0.0826 0.0824 0.0916 0.0821 0.0788 0.0807 0.0904 0.1098 0.1421 0.1090 0.0661 0.0846 0.1106 0.0894 0.1140 0.0950 0.0734 0.2059 0.1450 0.1202 0.1135 0.1203 0.1224 0.1377 1.2171 2.0816 3.2915 2.8534 3.0293 3.7519 3.7022 3.8116 3.9862 3.8883 3.9973 3.8764 3.9570 3.9181 3.5168 4.0791 3.9905 3.9774 4.0370 3.9969 4.0089 3.8854 1.0033 1.0201 1.0094 1.0087 1.0130 0.9903 0.9896 0.9929 1.0016 1.0052 1.0170 1.0012 1.0124 1.0073 0.9992 1.0955 1.0002 1.0317 1.0114 1.0120 1.0131 1.0003 1.2171 2.0816 3.2915 2.8534 3.0293 3.7519 3.7022 3.8116 3.9862 3.8883 3.9973 3.8764 3.9570 3.9181 3.5168 4.0791 3.9905 3.9774 4.0370 3.9969 4.0089 3.8854 1.0033 1.0201 1.0094 1.0087 1.0130 0.9903 0.9896 0.9929 1.0016 1.0052 1.0170 1.0012 1.0124 1.0073 0.9992 1.0955 1.0002 1.0317 1.0114 1.0120 1.0131 1.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9969 1.0876 0.9515 1.0096 0.9125 1.3066 0.1091 1.5624 1.6045 1.3526 0.9483 0.9437 0.7965 0.9357 0.9218 0.9186 0.9100 0.8701 1.0174 0.9324 1.0058 1.0303 1.0270 0.9999 1.0153 1.0007 0.8747 0.9715 1.0510 0.9984 0.9903 0.9833 0.9993 0.9919 0.9904 1.3183 1.3288 0.9721 1.4878 0.9862 1.4510 1.0071 1.3936 0.9714 1.3831 0.9875 0.9799 0 21 1 5 1 37 2 3 2 10 2 15 3 15 3 20 4 15 4 20 5 6 5 7 5 10 6 8 6 12 6 13 7 9 7 11 7 22 8 9 8 23 8 24 9 25 9 26 10 27 10 28 11 14 11 29 11 30 12 31 12 32 12 33 13 34 13 35 13 36 14 16 14 17 15 38 16 18 16 39 17 19 17 40 18 21 18 41 19 21 19 42 20 43 -0.028939285 -1360.848768503511 -42.19530 40.64681 -1.54850 4.73390 -4.21908 0.51482 -6.84677 5.93688 -0.90989 1.86837 4.74901