Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl N N N N C 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 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,23.2/rA:42nClNN2NN1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;/rC:-.7593,-4.6807,-1.0072;.9749,3.2933,-.3709;2.2926,3.0881,-.5115;1.4219,3.8028,-2.3729;-2.3252,2.1076,-.9352;-.4206,1.575,.7702;-1.0075,1.2463,2.1668;.306,2.9412,.8759;.546,.5139,.2521;-2.1496,.2247,2.1696;-1.8514,-1.0436,1.4188;-1.5144,1.805,-.1773;1.6883,.2283,.9957;.3286,-.1718,-.9351;-2.5713,-1.3787,.2794;-.8245,-1.8912,1.8256;2.5842,-.7364,.57;1.2203,-1.149,-1.3549;.4318,3.7237,-1.4894;2.3484,-1.4354,-.605;-2.2558,-2.5067,-.4645;-.4904,-3.014,1.0923;2.557,3.4013,-1.7354;-1.203,-3.3087,-.0618;-1.3747,2.1684,2.6269;-.1837,.8975,2.7915;-.3914,3.7384,1.1323;1.0809,2.9058,1.638;-3.049,.689,1.7593;-2.3805,.0041,3.2148;1.8906,.744,1.9274;-.5596,.0114,-1.5254;-3.3901,-.7486,-.0465;-.2607,-1.6704,2.7245;3.4621,-.9503,1.1647;1.0161,-1.7016,-2.2619;-.6073,3.9579,-1.6605;3.0363,-2.2048,-.928;-2.8242,-2.7555,-1.3501;.3183,-3.6567,1.4108;3.5315,3.3582,-2.1927;1.3338,4.1039,-3.3338; 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 1376 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 176 Dim 1007 ENuc 2215.0518200037 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 5.198e-06 Time for diagonalization 0.265 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.184 sec Total time needed 0.456 sec 17 7 7 7 7 6 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 1 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,23.2/rA:42nClNN2NN1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;/rC:-.7593,-4.6807,-1.0072;.9749,3.2933,-.3709;2.2926,3.0881,-.5115;1.4219,3.8028,-2.3729;-2.3252,2.1076,-.9352;-.4206,1.575,.7702;-1.0075,1.2463,2.1668;.306,2.9412,.8759;.546,.5139,.2521;-2.1496,.2247,2.1696;-1.8514,-1.0436,1.4188;-1.5144,1.805,-.1773;1.6883,.2283,.9957;.3286,-.1718,-.9351;-2.5713,-1.3787,.2794;-.8245,-1.8912,1.8256;2.5842,-.7364,.57;1.2203,-1.149,-1.3549;.4318,3.7237,-1.4894;2.3484,-1.4354,-.605;-2.2558,-2.5067,-.4645;-.4904,-3.014,1.0923;2.557,3.4013,-1.7354;-1.203,-3.3087,-.0618;-1.3747,2.1684,2.6269;-.1837,.8975,2.7915;-.3914,3.7384,1.1323;1.0809,2.9058,1.638;-3.049,.689,1.7593;-2.3805,.0041,3.2148;1.8906,.744,1.9274;-.5596,.0114,-1.5254;-3.3901,-.7486,-.0465;-.2607,-1.6704,2.7245;3.4621,-.9503,1.1647;1.0161,-1.7016,-2.2619;-.6073,3.9579,-1.6605;3.0363,-2.2048,-.928;-2.8242,-2.7555,-1.3501;.3183,-3.6567,1.4108;3.5315,3.3582,-2.1927;1.3338,4.1039,-3.3338; 1 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 8 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,23.2/rA:42nClNN2NN1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;/rC:-.7593,-4.6807,-1.0072;.9749,3.2933,-.3709;2.2926,3.0881,-.5115;1.4219,3.8028,-2.3729;-2.3252,2.1076,-.9352;-.4206,1.575,.7702;-1.0075,1.2463,2.1668;.306,2.9412,.8759;.546,.5139,.2521;-2.1496,.2247,2.1696;-1.8514,-1.0436,1.4188;-1.5144,1.805,-.1773;1.6883,.2283,.9957;.3286,-.1718,-.9351;-2.5713,-1.3787,.2794;-.8245,-1.8912,1.8256;2.5842,-.7364,.57;1.2203,-1.149,-1.3549;.4318,3.7237,-1.4894;2.3484,-1.4354,-.605;-2.2558,-2.5067,-.4645;-.4904,-3.014,1.0923;2.557,3.4013,-1.7354;-1.203,-3.3087,-.0618;-1.3747,2.1684,2.6269;-.1837,.8975,2.7915;-.3914,3.7384,1.1323;1.0809,2.9058,1.638;-3.049,.689,1.7593;-2.3805,.0041,3.2148;1.8906,.744,1.9274;-.5596,.0114,-1.5254;-3.3901,-.7486,-.0465;-.2607,-1.6704,2.7245;3.4621,-.9503,1.1647;1.0161,-1.7016,-2.2619;-.6073,3.9579,-1.6605;3.0363,-2.2048,-.928;-2.8242,-2.7555,-1.3501;.3183,-3.6567,1.4108;3.5315,3.3582,-2.1927;1.3338,4.1039,-3.3338; -1413.88210000 2215.05182000 -3628.93392000 -6309.04876919 2680.11484919 -2822.98099558 1409.09889558 2.00339451 88.000028859856 88.000028859856 176.000057719712 -115.523386911262 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2767.1899 -400.5806 -400.0355 -398.5567 -396.0396 -287.6236 -286.8505 -285.7010 -285.2479 -284.2921 -283.6138 -283.4695 -283.4569 -282.9129 -282.8356 -282.7217 -282.7038 -282.6836 -282.6332 -282.5001 -282.2827 -282.2586 -282.2391 -282.2233 -262.4599 -201.2968 -201.0601 -201.0493 -38.9683 -34.6064 -32.2616 -31.6135 -30.4381 -29.8387 -29.4100 -28.6296 -27.9462 -27.0490 -26.6460 -26.5024 -26.1392 -26.0412 -25.2424 -24.8553 -24.2680 -23.3416 -22.7998 -22.3624 -22.2272 -21.9498 -21.6264 -21.3120 -20.8154 -20.6953 -20.3501 -19.6558 -19.3818 -18.9322 -18.5957 -18.3847 -18.1569 -17.7899 -17.6993 -17.4822 -17.2888 -17.1684 -16.8363 -16.6793 -16.5585 -16.4423 -16.3024 -16.2097 -16.0380 -15.6801 -15.4958 -15.3919 -15.3462 -15.1008 -14.9434 -14.7991 -14.4264 -14.3933 -13.8491 -13.1234 -12.3985 -12.3459 -11.8165 -11.0202 -3.3643 -2.4168 -1.6600 -1.3774 -1.1907 -1.0371 -0.7568 -0.6387 -0.4708 -0.0857 0.2987 0.3459 0.7010 0.7620 0.8830 1.1779 1.3274 1.3866 1.4465 1.8264 2.0150 2.0519 2.1784 2.3862 2.4772 2.6544 2.7781 2.8458 2.9422 2.9899 3.0682 3.2269 3.4193 3.5104 3.6704 3.8005 3.8510 4.0275 4.1209 4.2786 4.5671 4.7089 4.9165 5.1611 5.2695 5.4133 5.4448 5.5538 5.7277 5.8484 5.9353 6.0796 6.1967 6.3240 6.5040 6.5348 6.6004 6.7156 6.8582 6.8850 7.0474 7.1029 7.3280 7.5394 7.6683 7.7515 7.8641 7.9440 8.0506 8.1437 8.2575 8.3489 8.4792 8.5603 8.6973 8.8838 8.9304 9.0429 9.1330 9.2048 9.2496 9.3904 9.5539 9.6380 9.7696 9.7764 9.9725 9.9960 10.0944 10.2854 10.4193 10.4854 10.5578 10.6876 10.7666 10.8470 10.9597 11.1306 11.1732 11.2455 11.3328 11.3778 11.4592 11.5949 11.8345 11.8605 11.9270 12.0471 12.1952 12.2597 12.3112 12.4648 12.5604 12.6861 12.8643 12.9258 13.0732 13.2174 13.2651 13.4394 13.4734 13.6472 13.7894 13.9004 14.0308 14.1532 14.2436 14.4632 14.5631 14.7576 14.9267 15.0476 15.1229 15.2825 15.4253 15.5459 15.6348 15.8395 15.9951 16.1494 16.2950 16.4790 16.5946 16.6985 16.8131 16.9940 17.3157 17.5875 17.6790 17.7380 18.0503 18.2683 18.3540 18.4873 18.7686 18.8198 18.9547 18.9988 19.2573 19.3030 19.4129 19.5847 19.7305 19.8869 20.1382 20.1530 20.2792 20.3330 20.5434 20.6610 20.8658 20.9125 21.0014 21.3130 21.3751 21.5611 21.7117 21.8979 22.1165 22.3665 22.5101 22.6216 22.8284 23.1531 23.2664 23.4443 23.5831 23.6900 23.7732 23.8784 23.9753 24.1291 24.3075 24.3276 24.4653 24.6816 24.7415 25.0984 25.1269 25.2663 25.4710 25.6932 25.8413 26.1966 26.4446 26.7463 26.8866 26.9532 27.0375 27.3128 27.4315 27.5871 27.8399 27.8818 28.0902 28.2541 28.4271 28.6711 28.8393 28.9517 29.0894 29.1999 29.3409 29.4678 29.8060 29.8562 29.9682 30.0762 30.3086 30.4326 30.6164 30.7775 30.7867 30.9336 31.1431 31.2352 31.4116 31.4882 31.8682 31.9615 32.1098 32.1549 32.3259 32.4724 32.5587 32.8270 32.8997 33.0817 33.1937 33.4035 33.6189 33.6995 33.8673 34.0200 34.0898 34.2432 34.3221 34.4700 34.8997 35.1057 35.1665 35.1877 35.3726 35.5393 35.7895 35.9384 36.0273 36.1222 36.4002 36.4334 36.5788 36.6644 36.8514 37.0730 37.0999 37.3507 37.4648 37.6748 37.7496 37.8273 37.9334 38.1469 38.1861 38.4940 38.6228 38.7539 38.8233 38.9739 39.2432 39.4032 39.5165 39.5866 39.8556 39.8720 40.1631 40.1964 40.4478 40.5258 40.7126 40.8806 40.9338 41.1976 41.3687 41.4671 41.6094 41.8649 41.9467 42.1601 42.4819 42.5143 42.8575 42.9928 43.1731 43.2459 43.3300 43.5082 43.6244 43.8719 44.1192 44.3519 44.4677 44.5546 44.7046 44.9913 45.1093 45.5530 45.5966 45.7256 45.8732 46.2031 46.3251 46.3678 46.6273 46.7523 46.9594 47.3217 47.3962 47.4789 47.5655 47.9297 48.1970 48.3703 48.4998 48.7280 48.8735 49.1520 49.2345 49.3165 49.5348 49.7088 49.8144 49.9088 50.1779 50.3595 50.6431 50.7681 51.0237 51.2344 51.4847 51.7501 51.9251 52.1839 52.3400 53.1953 53.3457 53.4127 53.5440 53.8819 53.9835 54.1505 54.3129 54.6383 54.6992 55.2082 55.4829 55.8293 55.9265 56.0974 56.4697 56.6405 57.0270 57.1205 57.3372 57.6811 57.7695 57.9778 58.0782 58.2009 58.2535 58.4701 58.6658 59.1382 59.4305 59.5593 60.0297 60.4544 60.5128 60.6572 60.9068 61.3436 61.4709 61.8156 62.0917 62.1633 62.6601 62.7214 63.1340 63.1780 63.4580 63.7147 63.8012 64.0113 64.1816 64.6682 64.7673 64.9681 65.1452 65.3192 65.4155 65.8121 66.0497 66.2537 66.3995 66.7433 66.9955 67.3144 67.6820 67.9056 68.3962 68.5123 68.5596 68.6978 69.2894 69.3593 69.7555 70.1053 70.3070 70.6734 70.9050 71.0343 71.2092 71.6647 71.6997 72.0247 72.1893 72.4265 72.5632 72.8036 73.0537 73.3922 73.4426 73.9632 74.0292 74.1308 74.4694 74.6970 74.7745 74.9477 75.1620 75.2660 75.4354 75.4687 75.6658 75.9107 75.9564 76.3250 76.4627 76.6446 76.7537 76.9240 77.0538 77.1451 77.2077 77.5942 77.6543 77.8958 77.9849 78.0685 78.2519 78.5928 78.7061 78.9927 79.0912 79.2763 79.5142 79.6592 79.8251 80.0268 80.1765 80.2820 80.4858 80.5912 81.0083 81.0668 81.2111 81.4223 81.4423 81.5634 81.7204 81.8322 81.9953 82.1419 82.3054 82.5616 82.6058 82.8694 82.9572 83.1180 83.1216 83.3313 83.4121 83.5249 83.6183 83.9314 84.0196 84.3355 84.3966 84.5773 84.7029 84.9406 84.9572 85.1020 85.3948 85.5549 85.6987 85.8341 85.9040 86.0859 86.2144 86.3485 86.4136 86.5486 86.6833 86.7889 86.9023 87.0241 87.3699 87.4691 87.6220 87.7460 87.9287 87.9671 88.1367 88.2801 88.6022 88.6410 88.8424 89.0156 89.1259 89.3801 89.4958 89.7681 89.8919 90.0022 90.1057 90.4286 90.5210 90.5872 90.7282 90.8305 90.9819 91.1260 91.3518 91.4656 91.6651 91.7519 91.8368 91.9032 92.0136 92.3311 92.4909 92.7345 92.7600 92.8712 93.0890 93.2816 93.4077 93.5094 93.6914 93.8034 94.1009 94.3824 94.5201 94.6025 94.7627 94.9029 95.1021 95.1571 95.2974 95.5452 95.8025 95.9972 96.0656 96.1994 96.4971 96.6527 96.8262 96.8780 97.0712 97.1645 97.3276 97.4927 97.5976 97.8214 97.8271 97.9830 98.1822 98.3734 98.7167 98.7949 99.1430 99.5058 99.6048 99.7092 100.0289 100.0988 100.2847 100.6256 100.8335 100.9951 101.0815 101.2529 101.4596 101.5563 101.6160 101.8940 101.9749 102.0756 102.1294 102.4984 102.6794 102.8479 102.9365 102.9757 103.1643 103.3444 103.5491 103.7109 103.8020 104.1577 104.2438 104.5077 104.5751 104.6909 104.8744 104.9165 105.2326 105.2973 105.5112 105.7593 105.8877 105.9818 106.0789 106.2693 106.3446 106.6056 106.6907 107.0439 107.1668 107.1959 107.3114 107.6083 107.6801 107.8369 108.0390 108.0879 108.5520 108.8700 108.9137 109.0783 109.2854 109.4809 109.8138 109.9078 110.1606 110.3759 110.5404 110.9150 111.0880 111.2450 111.4895 111.6100 111.8265 112.0432 112.2772 112.4877 112.6127 112.9658 113.0197 113.3665 113.4802 113.5898 113.6630 113.9121 114.1440 114.4738 114.6599 114.7372 115.0224 115.2049 115.3033 115.6127 115.6980 115.9938 116.0953 116.2475 116.3434 116.5367 116.5595 116.8933 117.1632 117.2412 117.4406 117.6559 117.7127 117.9182 118.0985 118.1903 118.4086 118.5510 118.7309 119.0576 119.2644 119.3205 119.4410 119.5966 119.8547 120.3227 120.5142 120.6018 120.7447 120.9190 121.1471 121.3888 121.9712 122.0191 122.3592 122.7944 123.1108 123.2709 123.6067 123.8962 124.1088 124.4197 124.5611 124.7595 125.0420 125.3794 125.5972 125.7619 125.9591 126.2696 126.5401 126.6790 127.0210 127.0839 127.1758 127.3485 127.5307 127.8631 128.0009 128.4566 128.6230 129.0075 129.2467 129.3833 129.4238 129.6936 129.9060 130.0706 130.1933 130.5067 130.7248 130.8596 130.9523 131.2734 131.2911 131.5477 131.7626 131.9411 132.0570 132.3123 132.5206 132.6940 132.8922 133.2067 133.7334 133.8637 134.0129 134.1234 134.2826 134.4800 134.9915 134.9967 135.4010 135.8456 136.0606 136.1378 136.4068 136.5868 137.1247 137.3780 137.5293 137.6841 137.8050 138.0564 138.5150 138.9394 139.8673 140.1544 140.5775 141.0738 141.2574 141.5178 141.8057 141.9527 142.2695 142.3382 143.1164 143.4269 143.5838 143.7456 143.8283 144.4326 144.8464 145.4175 145.5448 145.7554 145.8809 146.2064 146.3328 146.6253 146.6448 146.9552 147.2320 147.5386 147.7766 148.3318 148.4110 148.8793 149.0660 149.3351 149.5170 149.8511 150.4488 150.7038 150.7848 151.1493 152.0544 152.4980 152.7584 153.2398 153.3614 153.7635 153.9072 154.3620 154.8385 155.2982 155.4868 155.8126 156.1675 156.4374 156.9731 157.1186 157.9429 158.9066 159.6550 159.8983 160.2889 160.4479 161.2622 162.3399 162.7198 164.8292 165.7372 165.7754 167.5196 168.1262 169.4356 169.7845 170.1861 170.7560 176.6703 182.2204 182.7665 186.4190 191.2762 219.9005 221.1966 222.6269 225.5705 228.1909 293.7869 295.7711 311.4360 616.2779 623.0930 627.1336 628.6976 632.2536 632.7963 633.0959 633.4527 634.5459 635.4140 636.0659 636.5017 638.0587 639.3785 640.9586 642.7052 644.0114 653.9115 656.9555 713.2010 876.0806 879.8160 891.7775 896.8954 1.0000000 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 Cl N N N N C 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 -0.056095 0.129567 -0.218518 -0.114732 0.022416 0.841380 -0.227818 -0.196683 -0.210908 -0.133784 0.087622 -0.525457 -0.249594 -0.149276 -0.189784 -0.173901 -0.116343 -0.132060 0.155443 -0.108946 -0.108161 -0.134369 0.153302 0.070845 0.105450 0.122265 0.164283 0.162008 0.109267 0.119995 0.106922 0.144580 0.122211 0.109533 0.144902 0.146040 0.218792 0.148023 0.131201 0.126333 0.191165 0.212881 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 Cl N N N N C 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 17.0561 6.8704 7.2185 7.1147 6.9776 5.1586 6.2278 6.1967 6.2109 6.1338 5.9124 6.5255 6.2496 6.1493 6.1898 6.1739 6.1163 6.1321 5.8446 6.1089 6.1082 6.1344 5.8467 5.9292 0.8945 0.8777 0.8357 0.8380 0.8907 0.8800 0.8931 0.8554 0.8778 0.8905 0.8551 0.8540 0.7812 0.8520 0.8688 0.8737 0.8088 0.7871 17.0000 7.0000 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 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 -0.0561 0.1296 -0.2185 -0.1147 0.0224 0.8414 -0.2278 -0.1967 -0.2109 -0.1338 0.0876 -0.5255 -0.2496 -0.1493 -0.1898 -0.1739 -0.1163 -0.1321 0.1554 -0.1089 -0.1082 -0.1344 0.1533 0.0708 0.1055 0.1223 0.1643 0.1620 0.1093 0.1200 0.1069 0.1446 0.1222 0.1095 0.1449 0.1460 0.2188 0.1480 0.1312 0.1263 0.1912 0.2129 1.2518 3.4489 2.8975 3.5637 3.0459 3.1181 3.8825 3.8469 3.6478 3.8192 3.5366 4.0376 4.0357 3.8086 3.9419 3.9911 3.9904 3.9408 3.9262 3.9417 3.9774 3.9307 3.9214 3.9163 1.0166 0.9967 1.0003 0.9961 1.0090 1.0041 1.0219 1.0079 1.0116 1.0100 0.9963 1.0022 0.9832 0.9959 1.0102 1.0128 0.9805 0.9897 1.2518 3.4489 2.8975 3.5637 3.0459 3.1181 3.8825 3.8469 3.6478 3.8192 3.5366 4.0376 4.0357 3.8086 3.9419 3.9911 3.9904 3.9408 3.9262 3.9417 3.9774 3.9307 3.9214 3.9163 1.0166 0.9967 1.0003 0.9961 1.0090 1.0041 1.0219 1.0079 1.0116 1.0100 0.9963 1.0022 0.9832 0.9959 1.0102 1.0128 0.9805 0.9897 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0505 1.0390 0.8434 1.4380 1.6673 1.3384 1.1940 0.9439 2.9733 0.8059 0.7788 0.8144 0.7706 0.9117 0.9930 0.9964 0.9986 0.9882 0.1484 1.3165 1.2584 0.8821 1.0352 1.0081 1.3241 1.3067 1.4948 1.0220 1.4286 0.9960 1.4411 0.9970 1.4482 1.0071 1.4166 0.9731 1.4244 0.9868 0.9248 0.9777 1.3950 0.9809 1.3380 0.9901 0.9448 0 23 1 2 1 7 1 18 2 22 3 18 3 22 3 41 4 11 5 6 5 7 5 8 5 11 6 9 6 24 6 25 7 26 7 27 8 11 8 12 8 13 9 10 9 28 9 29 10 14 10 15 12 16 12 30 13 17 13 31 14 20 14 32 15 21 15 33 16 19 16 34 17 19 17 35 18 36 19 37 20 23 20 38 21 23 21 39 22 40 -0.028681625 -1413.910781621035 2.58551 -0.19601 2.38950 14.53160 -8.99917 5.53243 8.90649 -10.20489 -1.29839 6.16468 15.66937