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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 309.66509999999977 AuxInfo=1/0/N:23,8,9,10,22,21,14,15,11,12,16,13,7,18,20,17,19,6,1,3,5,4,2/E:(2,3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,23.1/rA:47nClO1NNN2CC3CCCC3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s6;s7;s7;;s11s13;s12s13;s3s13;s4;s5;s2s3s17;s1s17s18;s18;s4;s21;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s3;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-1.5933,-1.5661,1.0908;-1.4217,2.533,-1.0455;-.6853,1.5244,.8441;-3.7548,.8781,-.9557;-4.5715,-.1605,-.9346;5.1539,-1.0105,-.4419;3.9745,-.1323,-.0392;6.0164,-1.408,.7561;6.0352,-.2466,-1.4382;4.6292,-2.2932,-1.0994;3.063,.2952,-1.0093;3.7472,.2786,1.2678;1.7512,1.4807,.6283;1.975,1.0823,-.6879;2.6529,1.0714,1.5956;.5335,2.2932,.983;-2.6043,.6478,-.2807;-3.9702,-1.1138,-.2473;-1.518,1.6542,-.209;-2.7257,-.6474,.1906;-4.603,-2.439,.0026;-4.1728,2.0684,-1.6663;-5.1524,-2.5705,1.4216;6.4547,-.5407,1.2529;5.4506,-1.9753,1.4971;6.8408,-2.0406,.424;6.4252,.6708,-.9949;6.8854,-.8585,-1.7468;5.488,.0308,-2.3397;5.4584,-2.9442,-1.3839;3.9845,-2.8492,-.4173;4.0533,-2.087,-2.0019;3.2022,.0077,-2.0444;4.4205,-.0167,2.0605;1.2903,1.3953,-1.4673;2.507,1.3689,2.628;.6062,2.6522,2.012;.4482,3.171,.3443;-.7872,.7269,1.4496;-5.4063,-2.5771,-.722;-3.8726,-3.2302,-.1827;-3.5798,2.2182,-2.5645;-5.2144,1.9181,-1.9318;-4.0806,2.951,-1.039;-5.9061,-1.8091,1.6197;-4.3631,-2.4625,2.1652;-5.6145,-3.5468,1.5685; 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 1393 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 1060 ENuc 2043.0417222332 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 5.924e-06 Time for diagonalization 0.256 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.174 sec Total time needed 0.439 sec 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 309.66509999999977 AuxInfo=1/0/N:23,8,9,10,22,21,14,15,11,12,16,13,7,18,20,17,19,6,1,3,5,4,2/E:(2,3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,23.1/rA:47nClO1NNN2CC3CCCC3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s6;s7;s7;;s11s13;s12s13;s3s13;s4;s5;s2s3s17;s1s17s18;s18;s4;s21;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s3;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-1.5933,-1.5661,1.0908;-1.4217,2.533,-1.0455;-.6853,1.5244,.8441;-3.7548,.8781,-.9557;-4.5715,-.1605,-.9346;5.1539,-1.0105,-.4419;3.9745,-.1323,-.0392;6.0164,-1.408,.7561;6.0352,-.2466,-1.4382;4.6292,-2.2932,-1.0994;3.063,.2952,-1.0093;3.7472,.2786,1.2678;1.7512,1.4807,.6283;1.975,1.0823,-.6879;2.6529,1.0714,1.5956;.5335,2.2932,.983;-2.6043,.6478,-.2807;-3.9702,-1.1138,-.2473;-1.518,1.6542,-.209;-2.7257,-.6474,.1906;-4.603,-2.439,.0026;-4.1728,2.0684,-1.6663;-5.1524,-2.5705,1.4216;6.4547,-.5407,1.2529;5.4506,-1.9753,1.4971;6.8408,-2.0406,.424;6.4252,.6708,-.9949;6.8854,-.8585,-1.7468;5.488,.0308,-2.3397;5.4584,-2.9442,-1.3839;3.9845,-2.8492,-.4173;4.0533,-2.087,-2.0019;3.2022,.0077,-2.0444;4.4205,-.0167,2.0605;1.2903,1.3953,-1.4673;2.507,1.3689,2.628;.6062,2.6522,2.012;.4482,3.171,.3443;-.7872,.7269,1.4496;-5.4063,-2.5771,-.722;-3.8726,-3.2302,-.1827;-3.5798,2.2182,-2.5645;-5.2144,1.9181,-1.9318;-4.0806,2.951,-1.039;-5.9061,-1.8091,1.6197;-4.3631,-2.4625,2.1652;-5.6145,-3.5468,1.5685; 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 4 309.66509999999977 AuxInfo=1/0/N:23,8,9,10,22,21,14,15,11,12,16,13,7,18,20,17,19,6,1,3,5,4,2/E:(2,3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,23.1/rA:47nClO1NNN2CC3CCCC3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s6;s7;s7;;s11s13;s12s13;s3s13;s4;s5;s2s3s17;s1s17s18;s18;s4;s21;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s3;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-1.5933,-1.5661,1.0908;-1.4217,2.533,-1.0455;-.6853,1.5244,.8441;-3.7548,.8781,-.9557;-4.5715,-.1605,-.9346;5.1539,-1.0105,-.4419;3.9745,-.1323,-.0392;6.0164,-1.408,.7561;6.0352,-.2466,-1.4382;4.6292,-2.2932,-1.0994;3.063,.2952,-1.0093;3.7472,.2786,1.2678;1.7512,1.4807,.6283;1.975,1.0823,-.6879;2.6529,1.0714,1.5956;.5335,2.2932,.983;-2.6043,.6478,-.2807;-3.9702,-1.1138,-.2473;-1.518,1.6542,-.209;-2.7257,-.6474,.1906;-4.603,-2.439,.0026;-4.1728,2.0684,-1.6663;-5.1524,-2.5705,1.4216;6.4547,-.5407,1.2529;5.4506,-1.9753,1.4971;6.8408,-2.0406,.424;6.4252,.6708,-.9949;6.8854,-.8585,-1.7468;5.488,.0308,-2.3397;5.4584,-2.9442,-1.3839;3.9845,-2.8492,-.4173;4.0533,-2.087,-2.0019;3.2022,.0077,-2.0444;4.4205,-.0167,2.0605;1.2903,1.3953,-1.4673;2.507,1.3689,2.628;.6062,2.6522,2.012;.4482,3.171,.3443;-.7872,.7269,1.4496;-5.4063,-2.5771,-.722;-3.8726,-3.2302,-.1827;-3.5798,2.2182,-2.5645;-5.2144,1.9181,-1.9318;-4.0806,2.951,-1.039;-5.9061,-1.8091,1.6197;-4.3631,-2.4625,2.1652;-5.6145,-3.5468,1.5685; -1400.16265217 2043.04172223 -3443.20437440 -5970.34829778 2527.14392337 -2795.45300347 1395.29035130 2.00349196 89.000039148021 89.000039148021 178.000078296041 -114.423649930016 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.6624 -522.5370 -394.9444 -393.3096 -393.0770 -282.8868 -281.2533 -281.1066 -280.7936 -280.5674 -280.4966 -280.1995 -279.9282 -279.9223 -279.7801 -279.7563 -279.6828 -279.6677 -279.6628 -279.3551 -279.3231 -279.3036 -279.3011 -260.9229 -199.7627 -199.5209 -199.5150 -32.5695 -31.7618 -28.7671 -27.4546 -26.8998 -26.4610 -25.6878 -24.8015 -24.2688 -23.9180 -23.5632 -22.2217 -22.0119 -21.8916 -21.8498 -20.4483 -20.0854 -19.5727 -19.2859 -19.0946 -18.5338 -17.9703 -17.5459 -16.6934 -16.4387 -16.1906 -15.8148 -15.5861 -15.3006 -15.0768 -14.9352 -14.8538 -14.7223 -14.6615 -14.3922 -14.1955 -14.1167 -14.0636 -13.9125 -13.6649 -13.5709 -13.3540 -13.0168 -12.8873 -12.7998 -12.6023 -12.5604 -12.5130 -12.3613 -12.0971 -11.9849 -11.7682 -11.6314 -11.3549 -11.1610 -10.6240 -10.1469 -9.8522 -9.3729 -9.2908 -9.0036 -8.8526 1.0623 1.6594 1.7666 2.9542 3.0233 3.2110 3.3669 3.6202 3.8325 4.0198 4.1185 4.3147 4.4105 4.5164 4.5546 4.6511 4.7315 4.8693 5.0022 5.0400 5.0992 5.3565 5.3982 5.5160 5.5526 5.6086 5.7950 5.8150 5.8381 6.0702 6.2001 6.4735 6.4985 6.5473 6.6193 6.7121 6.7878 6.9177 7.0386 7.1049 7.3889 7.5206 7.6063 7.6107 7.7315 7.8985 8.0916 8.1551 8.2881 8.3916 8.4321 8.5454 8.7752 8.8640 8.9872 9.0657 9.1592 9.4473 9.5083 9.7160 9.8006 10.0100 10.1241 10.2752 10.3990 10.5178 10.6237 10.7919 10.8335 10.9545 11.0764 11.0975 11.1799 11.3488 11.5257 11.5729 11.6922 11.9035 11.9886 12.0661 12.1670 12.2203 12.4451 12.5191 12.6299 12.6563 12.6917 12.8476 13.0046 13.1386 13.2149 13.2281 13.4016 13.4882 13.6104 13.7719 13.8394 13.8565 13.9540 13.9924 14.1832 14.2623 14.2831 14.4103 14.5026 14.5764 14.6060 14.6782 14.7171 14.7838 14.8066 14.9146 15.0439 15.0511 15.1203 15.2762 15.3737 15.4406 15.5827 15.7430 15.7861 15.9216 15.9695 16.1391 16.1689 16.2725 16.8265 16.8345 16.9000 17.1046 17.1745 17.1999 17.4183 17.5506 17.6819 17.9389 18.0714 18.1826 18.3762 18.4756 18.6122 18.7581 18.8992 18.9319 19.0007 19.2020 19.3582 19.6409 19.8072 19.9149 20.0466 20.1526 20.1805 20.3689 20.4917 20.7434 20.7945 21.0502 21.1144 21.3545 21.4875 21.5032 21.7495 21.9289 22.1086 22.2869 22.3938 22.6098 22.7527 22.8982 23.0513 23.0722 23.2640 23.5255 23.5630 23.6686 23.8091 24.0884 24.2881 24.4247 24.6827 24.7237 24.9040 25.0303 25.2156 25.2758 25.3511 25.5130 25.5892 25.8235 25.8862 26.1074 26.3484 26.5081 26.6836 26.9568 27.1072 27.2071 27.4523 27.7441 27.8246 28.0532 28.0737 28.2340 28.2786 28.3575 28.4078 28.5953 28.7032 28.9131 29.0634 29.1638 29.3173 29.4654 29.4746 29.6910 29.9270 30.0054 30.1010 30.3288 30.3829 30.5824 30.7219 30.7747 30.8684 30.8917 31.1625 31.2762 31.4448 31.4631 31.5594 31.6854 32.1081 32.3400 32.4016 32.4872 32.6601 32.8133 33.0183 33.0855 33.3201 33.3857 33.5939 33.6889 33.9198 34.1190 34.2542 34.3828 34.5535 34.6861 34.9448 34.9817 35.1012 35.3289 35.4299 35.5824 35.6297 35.6656 35.8716 35.9660 36.1394 36.3493 36.4464 36.7186 36.8357 37.0770 37.2238 37.3674 37.4677 37.6906 37.9638 38.1526 38.2034 38.3691 38.4349 38.7357 38.7615 39.0079 39.1011 39.2515 39.5464 39.8518 39.9512 40.0401 40.2191 40.2850 40.5588 40.6355 40.8413 40.9409 41.0820 41.2378 41.3925 41.5068 41.5823 41.7517 41.8124 42.0006 42.0982 42.4612 42.4899 42.6158 42.6745 42.8166 42.8791 42.9755 43.0409 43.2201 43.4415 43.5081 43.6565 43.9707 44.0743 44.1153 44.1775 44.3237 44.3771 44.4590 44.7026 44.9201 45.0948 45.1407 45.2373 45.3272 45.4307 45.7351 45.8339 45.9476 46.1073 46.2256 46.4766 46.6392 46.8228 47.0094 47.0462 47.2364 47.3226 47.4135 47.5423 47.8524 48.0887 48.1981 48.4141 48.5898 48.8324 49.0063 49.2978 49.4956 49.6927 50.0120 50.0253 50.3393 50.5104 50.6918 50.8730 51.2593 51.4501 51.6103 51.9500 52.1697 52.4136 52.6423 52.7465 52.9261 53.0335 53.1585 53.2974 53.6379 53.7667 54.2969 54.5817 54.6325 54.8769 55.2457 55.3587 55.6641 55.9172 56.1817 56.5194 56.7423 57.0799 57.3729 57.5926 58.0336 58.4186 58.6498 58.8870 59.0573 59.1633 59.2229 59.2949 59.5592 59.6289 59.7573 60.1128 60.3135 60.3622 60.4803 60.7556 61.0773 61.1742 61.4287 62.0396 62.2424 62.3290 62.5457 62.9591 63.1109 63.2388 63.3369 63.7419 64.0269 64.3659 64.9086 65.0184 65.5818 65.6418 65.6736 66.2206 66.4944 66.6804 66.7329 66.8491 67.1216 67.5932 68.0133 68.3961 68.7440 68.8750 69.0404 69.1141 69.3515 69.7451 70.1443 70.3833 70.5507 70.6647 70.8309 70.8826 71.5799 71.7664 71.9846 71.9907 72.2569 72.4169 72.5655 72.6776 72.9772 73.0582 73.3309 73.6058 73.7367 73.7866 74.0492 74.3251 74.3658 74.8407 74.9405 75.0921 75.5270 75.7969 75.9480 76.4464 76.8935 76.9461 77.1174 77.2125 77.6401 77.6872 77.7831 78.0061 78.3210 78.4455 78.6935 78.8082 78.9747 79.0512 79.1383 79.3820 79.4985 79.5436 79.6806 79.8047 80.1391 80.2575 80.4696 80.5204 80.6679 80.7696 80.8432 80.9478 81.2206 81.3615 81.4938 81.5805 81.6772 81.8959 81.9694 82.1333 82.3483 82.3845 82.4688 82.7761 82.8081 83.0425 83.2807 83.3218 83.4801 83.7209 83.9385 84.0228 84.3518 84.4905 84.5447 84.7118 84.7972 85.0798 85.1554 85.5021 85.5169 85.7716 85.8885 85.9475 86.0473 86.0929 86.2054 86.3139 86.4402 86.7294 86.8108 86.8426 86.9393 87.0490 87.1448 87.3597 87.4278 87.6151 87.7167 87.9101 88.0682 88.4052 88.6049 88.9265 88.9387 89.0778 89.2464 89.3350 89.5443 89.8788 89.9016 90.0000 90.1674 90.2104 90.3527 90.4263 90.5604 90.6898 90.7115 90.8813 91.1768 91.2539 91.3970 91.6933 91.8923 92.0823 92.2115 92.4757 92.6977 92.7178 92.8700 92.9316 93.0336 93.1141 93.2254 93.2694 93.4225 93.6263 93.6832 93.8027 93.9674 94.1648 94.2675 94.4428 94.5862 94.6209 94.7290 94.7910 94.9305 95.0746 95.3070 95.3565 95.5129 95.6735 95.7846 96.0270 96.2644 96.3338 96.5402 96.8141 96.9839 97.1268 97.2750 97.5158 97.6158 97.8135 97.8935 98.2318 98.2922 98.4755 98.5645 98.7750 98.9027 98.9972 99.1439 99.2558 99.6619 99.7401 99.8158 99.8865 99.9648 100.1383 100.3501 100.5433 100.6254 100.8235 101.0536 101.2745 101.4216 101.8925 101.9560 102.0084 102.1105 102.2615 102.4812 102.6033 102.9001 103.1620 103.3156 103.3590 103.4399 103.5843 103.7603 103.8095 103.9398 104.1193 104.3480 104.7420 104.8606 105.0125 105.1404 105.2908 105.4307 105.6521 105.6863 105.7394 105.9993 106.0302 106.2634 106.3887 106.5080 106.9452 107.0710 107.2775 107.4726 107.6337 108.1151 108.3873 108.4589 108.5041 108.6912 108.9064 109.0159 109.2117 109.3988 109.5790 109.6214 109.7257 109.9387 110.1878 110.4020 110.5287 110.7285 110.8779 110.9597 111.2509 111.5291 111.6225 111.7880 111.9080 112.0199 112.0803 112.2454 112.5705 112.8609 112.9646 112.9819 113.1618 113.4080 113.6135 113.7500 113.8283 114.0551 114.3808 114.4332 114.5284 114.7500 114.8730 114.9228 115.1860 115.2443 115.2723 115.5043 115.7087 115.8518 115.8778 115.9975 116.0549 116.1849 116.4312 116.8191 116.8442 117.0209 117.1766 117.3152 117.3390 117.4510 117.6518 117.8102 118.0393 118.2171 118.3696 118.4317 118.5544 118.8420 119.0261 119.1157 119.1350 119.2999 119.4227 119.4624 119.7455 119.8629 119.9647 120.2587 120.3593 120.5114 120.6021 120.8887 121.2753 121.3473 121.8823 122.0583 122.0810 122.3309 122.3511 122.5727 122.8163 123.2603 123.4566 123.6832 124.0874 124.1701 124.5288 124.6775 124.8223 125.0708 125.2425 125.7600 126.0332 126.2341 126.5553 126.9182 127.3216 127.3907 127.6946 128.1393 128.5144 128.7889 128.8811 129.0664 129.1806 129.4315 129.4645 129.5814 129.7150 130.0576 130.2519 130.7026 130.7942 131.0684 131.3192 131.4376 131.7624 131.8891 132.1507 132.2332 132.6808 132.8560 132.9919 133.1793 133.4166 133.5805 133.6729 133.8596 134.0733 134.1711 134.3986 134.7669 134.7772 134.8996 135.1298 135.2885 135.3938 135.6978 135.9879 136.1264 136.4806 136.7317 137.2263 137.4052 137.7821 138.4636 138.5768 138.7793 139.0316 139.1068 139.2530 139.5555 139.6193 140.3019 140.6369 140.7920 140.8915 141.1677 141.6902 142.0464 142.1033 142.3708 142.3903 142.4769 143.0506 143.7383 144.0052 144.1341 144.3276 144.6089 144.8537 144.9294 145.2658 145.5029 145.5218 145.6767 145.8101 146.0302 146.5387 146.6032 146.6485 147.3675 147.6271 147.6966 148.0447 148.0952 148.1926 148.2923 148.4936 148.7165 148.9156 148.9517 149.0445 149.3012 149.5598 149.7673 149.8881 149.9348 150.2409 150.5521 150.7072 150.7762 151.0847 151.2050 151.6511 151.7914 151.8649 152.0229 152.4007 152.5112 152.5893 152.9205 153.0479 153.5289 153.8681 153.8888 154.2309 154.8260 154.9279 155.2600 155.6504 155.6947 156.4591 156.9530 157.2092 157.3675 157.4808 157.9434 158.0398 158.2928 158.4333 158.5730 159.0289 159.0684 159.2941 160.0361 160.1863 160.3775 160.6040 160.7533 161.1079 161.5067 162.1711 163.4068 164.2303 164.8646 165.2185 168.0500 168.4555 171.5290 172.1658 173.4055 174.5685 176.3202 178.8544 179.3780 181.0904 182.2685 185.1054 189.9648 191.7815 196.5855 197.0036 200.8224 222.4096 223.6905 224.2575 227.6837 229.7336 295.5559 298.9915 313.3004 619.5708 619.9362 627.1669 633.2148 634.1826 636.2562 637.3470 638.6886 638.7435 640.2263 641.6146 643.9756 645.9314 646.3439 648.3917 649.4502 651.7082 658.9007 717.7197 883.8873 900.7366 901.5413 1200.7429 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.077458 -0.422704 -0.192360 0.138344 -0.289012 0.253528 -0.052809 -0.335916 -0.288310 -0.290155 -0.162464 -0.128472 -0.017721 -0.159927 -0.140953 -0.033984 -0.003369 0.086747 0.283991 -0.034252 -0.150514 -0.165174 -0.242969 0.093128 0.096496 0.090994 0.098495 0.087133 0.087815 0.086663 0.099556 0.087907 0.106847 0.117209 0.132358 0.105498 0.098471 0.123556 0.156331 0.085411 0.078067 0.119160 0.113090 0.112676 0.089779 0.076223 0.083049 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 17.0775 8.4227 7.1924 6.8617 7.2890 5.7465 6.0528 6.3359 6.2883 6.2902 6.1625 6.1285 6.0177 6.1599 6.1410 6.0340 6.0034 5.9133 5.7160 6.0343 6.1505 6.1652 6.2430 0.9069 0.9035 0.9090 0.9015 0.9129 0.9122 0.9133 0.9004 0.9121 0.8932 0.8828 0.8676 0.8945 0.9015 0.8764 0.8437 0.9146 0.9219 0.8808 0.8869 0.8873 0.9102 0.9238 0.9170 17.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0775 -0.4227 -0.1924 0.1383 -0.2890 0.2535 -0.0528 -0.3359 -0.2883 -0.2902 -0.1625 -0.1285 -0.0177 -0.1599 -0.1410 -0.0340 -0.0034 0.0867 0.2840 -0.0343 -0.1505 -0.1652 -0.2430 0.0931 0.0965 0.0910 0.0985 0.0871 0.0878 0.0867 0.0996 0.0879 0.1068 0.1172 0.1324 0.1055 0.0985 0.1236 0.1563 0.0854 0.0781 0.1192 0.1131 0.1127 0.0898 0.0762 0.0830 1.2500 2.0797 3.1956 3.3730 2.9419 3.7577 3.7428 3.9303 3.9240 3.9225 4.0617 3.9735 3.7248 4.0345 4.0570 3.8525 3.8444 3.8880 4.2160 3.9493 3.9071 3.8920 3.9145 1.0028 1.0026 1.0122 1.0066 1.0063 1.0080 1.0065 1.0060 1.0081 1.0128 1.0059 1.0178 1.0126 1.0026 1.0244 1.0566 1.0201 1.0062 0.9965 1.0102 0.9949 1.0044 1.0100 1.0085 1.2500 2.0797 3.1956 3.3730 2.9419 3.7577 3.7428 3.9303 3.9240 3.9225 4.0617 3.9735 3.7248 4.0345 4.0570 3.8525 3.8444 3.8880 4.2160 3.9493 3.9071 3.8920 3.9145 1.0028 1.0026 1.0122 1.0066 1.0063 1.0080 1.0065 1.0060 1.0081 1.0128 1.0059 1.0178 1.0126 1.0026 1.0244 1.0566 1.0201 1.0062 0.9965 1.0102 0.9949 1.0044 1.0100 1.0085 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.1406 1.9088 0.8661 1.3150 0.9641 1.0879 1.3180 0.8970 0.1319 1.6143 0.9243 0.9091 0.9466 0.9451 1.3528 1.3754 0.9982 0.9997 0.9946 0.9888 0.9891 0.9847 0.9894 0.9886 0.9849 1.5605 0.9618 1.5012 0.9572 1.3696 1.4226 0.9066 0.9556 0.9622 1.0119 1.0118 0.9459 1.4340 1.3066 0.9257 0.9348 1.0089 1.0113 0.9741 0.9785 0.9774 0.9900 0.9907 0.9956 0 19 1 18 2 15 2 18 2 38 3 4 3 16 3 21 4 16 4 17 5 6 5 7 5 8 5 9 6 10 6 11 7 23 7 24 7 25 8 26 8 27 8 28 9 29 9 30 9 31 10 13 10 32 11 14 11 33 12 13 12 14 12 15 13 34 14 35 15 36 15 37 16 18 16 19 17 19 17 20 20 22 20 39 20 40 21 41 21 42 21 43 22 44 22 45 22 46 -0.022215364 -1400.184867532812 25.42113 -24.96891 0.45222 -6.72568 6.42591 -0.29977 -3.32592 3.93567 0.60975 0.81619 2.07458