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 Cl O O O C 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 1 2 2 2 3 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 4 323.6651999999998 AuxInfo=1/0/N:15,9,22,23,21,17,24,18,19,16,6,8,10,20,13,14,11,12,7,5,1,3,4,2/E:(3,4)(8,9)(15,16)(17,18)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41nClOO1O1CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s5;s7;s5;s3s7;s4s7;s11;s12s13;s9;s10;s10;s13;s14;s1s16;s17;s18;s19s22;s20s21;s6;s6;s8;s8;s9;s9;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;/rC:-3.5865,-.9251,-.1411;.4361,3.6952,.5007;1.5057,.1562,2.6781;1.4201,-.4555,-1.9878;.4604,2.2896,.3558;1.8491,1.7281,.12;1.994,.2157,.2904;.1263,2.9109,1.6353;3.4926,-.1858,.3413;-.6257,1.7187,-.4984;1.361,-.3111,1.5783;1.3116,-.6117,-.8008;.5541,-1.5024,1.2386;.5217,-1.6741,-.137;4.3367,.2893,-.8329;-1.5374,.8143,.0274;-.6853,2.0449,-1.8492;-.1428,-2.35,2.0856;-.21,-2.697,-.7171;-2.4797,.2266,-.8026;-1.6363,1.4591,-2.6641;-.8741,-3.3769,1.5108;-.9099,-3.5458,.1252;-2.5375,.537,-2.1492;2.1598,1.9916,-.895;2.5442,2.2277,.8;-.9094,2.9437,1.9651;.8603,2.9083,2.4363;3.5661,-1.2747,.4235;3.9028,.2163,1.2715;3.9585,-.0676,-1.7885;4.3939,1.3765,-.8802;5.3562,-.0798,-.7206;-1.5149,.5586,1.0788;.0205,2.7519,-2.2648;-.1176,-2.2068,3.1577;-.2417,-2.8143,-1.7919;-1.6768,1.7106,-3.7152;-1.4351,-4.0549,2.1402;-1.5013,-4.3493,-.2932;-3.2756,.0696,-2.7861; 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 1365 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 993 ENuc 2294.9513332781 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 5.359e-06 Time for diagonalization 0.487 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.892 sec Total time needed 1.480 sec 17 8 8 8 6 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 1 323.6651999999998 AuxInfo=1/0/N:15,9,22,23,21,17,24,18,19,16,6,8,10,20,13,14,11,12,7,5,1,3,4,2/E:(3,4)(8,9)(15,16)(17,18)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41nClOO1O1CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s5;s7;s5;s3s7;s4s7;s11;s12s13;s9;s10;s10;s13;s14;s1s16;s17;s18;s19s22;s20s21;s6;s6;s8;s8;s9;s9;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;/rC:-3.5865,-.9251,-.1411;.4361,3.6952,.5007;1.5057,.1562,2.6781;1.4201,-.4555,-1.9878;.4604,2.2896,.3558;1.8491,1.7281,.12;1.994,.2157,.2904;.1263,2.9109,1.6353;3.4926,-.1858,.3413;-.6257,1.7187,-.4984;1.361,-.3111,1.5783;1.3116,-.6117,-.8008;.5541,-1.5024,1.2386;.5217,-1.6741,-.137;4.3367,.2893,-.8329;-1.5374,.8143,.0274;-.6853,2.0449,-1.8492;-.1428,-2.35,2.0856;-.21,-2.697,-.7171;-2.4797,.2266,-.8026;-1.6363,1.4591,-2.6641;-.8741,-3.3769,1.5108;-.9099,-3.5458,.1252;-2.5375,.537,-2.1492;2.1598,1.9916,-.895;2.5442,2.2277,.8;-.9094,2.9437,1.9651;.8603,2.9083,2.4363;3.5661,-1.2747,.4235;3.9028,.2163,1.2715;3.9585,-.0676,-1.7885;4.3939,1.3765,-.8802;5.3562,-.0798,-.7206;-1.5149,.5586,1.0788;.0205,2.7519,-2.2648;-.1176,-2.2068,3.1577;-.2417,-2.8143,-1.7919;-1.6768,1.7106,-3.7152;-1.4351,-4.0549,2.1402;-1.5013,-4.3493,-.2932;-3.2756,.0696,-2.7861; 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 4 323.6651999999998 AuxInfo=1/0/N:15,9,22,23,21,17,24,18,19,16,6,8,10,20,13,14,11,12,7,5,1,3,4,2/E:(3,4)(8,9)(15,16)(17,18)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41nClOO1O1CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s5;s7;s5;s3s7;s4s7;s11;s12s13;s9;s10;s10;s13;s14;s1s16;s17;s18;s19s22;s20s21;s6;s6;s8;s8;s9;s9;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;/rC:-3.5865,-.9251,-.1411;.4361,3.6952,.5007;1.5057,.1562,2.6781;1.4201,-.4555,-1.9878;.4604,2.2896,.3558;1.8491,1.7281,.12;1.994,.2157,.2904;.1263,2.9109,1.6353;3.4926,-.1858,.3413;-.6257,1.7187,-.4984;1.361,-.3111,1.5783;1.3116,-.6117,-.8008;.5541,-1.5024,1.2386;.5217,-1.6741,-.137;4.3367,.2893,-.8329;-1.5374,.8143,.0274;-.6853,2.0449,-1.8492;-.1428,-2.35,2.0856;-.21,-2.697,-.7171;-2.4797,.2266,-.8026;-1.6363,1.4591,-2.6641;-.8741,-3.3769,1.5108;-.9099,-3.5458,.1252;-2.5375,.537,-2.1492;2.1598,1.9916,-.895;2.5442,2.2277,.8;-.9094,2.9437,1.9651;.8603,2.9083,2.4363;3.5661,-1.2747,.4235;3.9028,.2163,1.2715;3.9585,-.0676,-1.7885;4.3939,1.3765,-.8802;5.3562,-.0798,-.7206;-1.5149,.5586,1.0788;.0205,2.7519,-2.2648;-.1176,-2.2068,3.1577;-.2417,-2.8143,-1.7919;-1.6768,1.7106,-3.7152;-1.4351,-4.0549,2.1402;-1.5013,-4.3493,-.2932;-3.2756,.0696,-2.7861; -1458.30317905 2294.95133328 -3753.25451233 -6555.60927530 2802.35476297 -2911.71638399 1453.41320493 2.00336448 89.000081483324 89.000081483324 178.000162966647 -118.119087437791 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.2822 -523.7831 -523.5049 -523.4305 -282.4848 -282.4427 -281.5801 -281.5664 -281.0003 -280.6184 -280.5620 -280.5539 -280.5396 -280.5114 -280.4941 -280.4794 -280.3098 -280.1936 -280.1894 -280.1595 -280.0993 -280.0975 -279.9791 -279.4455 -260.5541 -199.3885 -199.1538 -199.1471 -32.9105 -32.1882 -32.0408 -27.8577 -27.7405 -26.5326 -26.2192 -24.9496 -24.4854 -24.4088 -23.6554 -23.2730 -22.4985 -21.3499 -21.0230 -20.8574 -20.4782 -19.6154 -19.4754 -18.7774 -18.5857 -18.1688 -17.3803 -16.7555 -16.6168 -16.2748 -16.2151 -15.9681 -15.7691 -15.6422 -15.3026 -15.1972 -14.9621 -14.9187 -14.7266 -14.6148 -14.4224 -14.1534 -14.1129 -13.5969 -13.4938 -13.4204 -13.2263 -13.1430 -13.0500 -12.8082 -12.6171 -12.5677 -12.3607 -12.2247 -12.0360 -11.6557 -11.2486 -10.8734 -10.1772 -10.1300 -10.0569 -10.0211 -9.5446 -9.4224 -9.0534 -0.3677 0.0557 1.2100 1.4182 2.7565 2.8552 2.9460 3.2637 3.4406 3.6911 3.9599 4.0559 4.2565 4.3833 4.5372 4.5536 4.6854 4.8077 4.9206 5.0816 5.2230 5.3024 5.3792 5.5353 5.7501 5.8250 6.1302 6.3201 6.4714 6.5243 6.5690 6.7320 6.9172 7.0640 7.1768 7.3485 7.4406 7.5537 7.7365 7.8125 7.8737 8.0264 8.0731 8.2141 8.3286 8.4674 8.6461 8.7147 8.7323 8.9797 9.0470 9.1435 9.2494 9.4038 9.4810 9.7762 9.9576 10.0689 10.1377 10.2635 10.4822 10.5228 10.6623 10.7241 10.8166 10.9605 11.1030 11.2081 11.3016 11.6164 11.6653 11.7474 11.8474 12.0892 12.1297 12.1828 12.3299 12.4841 12.6567 12.6899 12.7188 12.8302 12.9823 13.0678 13.1289 13.1844 13.3011 13.3904 13.4976 13.5437 13.6573 13.7482 13.8067 13.9632 14.0406 14.1398 14.1965 14.3134 14.4316 14.4658 14.6112 14.7560 14.9006 14.9878 15.0867 15.1909 15.3006 15.3991 15.5102 15.6200 15.7244 15.8594 15.8967 16.1231 16.2061 16.2653 16.4737 16.5735 16.6617 16.9026 17.0221 17.1068 17.3976 17.5676 17.6874 17.7606 18.0443 18.2166 18.4281 18.4484 18.6159 18.8494 18.9865 19.1205 19.3387 19.4354 19.8051 20.0270 20.0997 20.3742 20.4356 20.5078 20.6065 20.7235 20.8172 21.1904 21.2404 21.3448 21.5876 21.6537 21.7380 21.8918 22.0804 22.2032 22.4575 22.5922 22.7875 22.8688 22.9442 23.2898 23.5045 23.5529 23.6925 23.9289 23.9806 24.1727 24.2412 24.3130 24.4409 24.5506 24.6820 24.9696 25.1838 25.4042 25.5631 25.6694 25.8898 26.1326 26.3002 26.4251 26.5860 26.7138 26.8890 26.9091 27.0248 27.1760 27.4031 27.4881 27.8501 28.1357 28.3445 28.4878 28.5964 28.8606 28.8839 29.0865 29.3238 29.3651 29.5238 29.6467 29.6935 29.7928 29.8465 30.2763 30.4183 30.4421 30.7148 30.8916 31.0140 31.1572 31.3475 31.4861 31.5298 31.7149 31.9438 32.0958 32.3366 32.3697 32.5427 32.6885 32.7502 32.9111 33.1239 33.2333 33.4533 33.5448 33.7548 33.8063 34.0904 34.2322 34.2949 34.3652 34.4900 34.7212 34.9671 35.0931 35.2414 35.2939 35.6354 35.8146 35.9405 36.0590 36.2836 36.4005 36.5423 36.9357 37.0456 37.1734 37.2769 37.4068 37.6809 37.7294 37.8715 38.2417 38.3774 38.4537 38.5657 38.5784 38.7091 38.9112 39.0009 39.1837 39.2911 39.4253 39.6367 39.8821 39.9700 40.2210 40.2863 40.4946 40.8006 40.9996 41.0375 41.0904 41.3734 41.4695 41.5743 41.7834 41.8618 42.1927 42.2648 42.4434 42.5760 42.6716 42.7096 42.9487 43.1143 43.2507 43.5824 43.6100 43.7875 44.0117 44.0834 44.3889 44.4812 44.6540 44.7643 44.9255 45.1023 45.3388 45.5559 45.6675 45.8553 45.9466 46.3528 46.7556 46.9339 47.0702 47.1267 47.3691 47.4426 47.6040 47.8410 47.8862 48.1007 48.3059 48.4786 48.5795 48.8127 48.8965 49.1240 49.2923 49.3187 49.7701 50.0457 50.3987 50.4539 50.9282 51.0676 51.2135 51.2282 51.4613 51.7354 52.1017 52.1598 52.3886 52.5490 53.1037 53.1246 53.3519 53.7599 53.9614 54.2896 54.3598 54.6097 54.7689 55.1183 55.2538 55.4314 55.7067 55.7962 56.0748 56.2677 56.4838 56.6090 56.7642 56.9214 57.2040 57.4915 57.6291 58.0538 58.2413 58.4500 58.5830 58.8141 58.8522 59.2445 59.5175 59.6367 59.9032 59.9507 60.1480 60.3074 60.5278 60.7159 60.7627 60.8856 61.5027 61.5473 61.6721 61.9884 62.0723 62.4891 62.6561 62.9342 63.0413 63.4977 63.8849 64.1280 64.1922 64.3561 64.6410 65.1051 65.3336 65.5722 65.7002 65.7971 66.0189 66.1703 66.3442 66.4904 66.9303 67.0106 67.2353 67.6430 67.9189 68.0222 68.3774 68.5091 68.7677 68.9677 69.2669 69.4110 69.6482 70.0780 70.3719 70.8525 71.0790 71.6809 72.0006 72.4069 72.5449 72.9977 73.5503 73.5590 73.7346 73.8037 74.3309 74.4030 74.6895 75.0002 75.2571 75.3185 75.5128 75.6910 75.8631 76.0642 76.2502 76.4922 76.5328 76.6850 76.8695 76.9392 77.1923 77.3981 77.5867 77.6883 78.2117 78.3537 78.5054 78.5786 78.7788 78.9854 79.1565 79.2121 79.5349 79.5644 79.7616 80.1417 80.2966 80.6063 80.6214 80.8888 81.0643 81.1908 81.4024 81.6975 81.7867 81.9726 82.1796 82.4077 82.5885 82.8229 82.8712 83.0614 83.2139 83.3299 83.5694 83.6871 83.7568 83.9303 83.9811 84.1989 84.3442 84.4815 84.7002 84.8400 85.0218 85.1282 85.2745 85.3810 85.5997 85.6686 85.8498 85.9252 86.2116 86.2918 86.3998 86.6221 86.7647 86.9065 86.9781 87.2025 87.2298 87.4294 87.7392 87.7463 87.9152 88.1156 88.2990 88.5411 88.6135 88.7838 88.8214 89.0755 89.1550 89.2379 89.5291 89.5535 89.7464 89.8866 89.9358 90.0653 90.1627 90.4189 90.5301 90.6104 90.6973 90.9502 91.1105 91.2856 91.4160 91.5145 91.7822 91.9433 92.0091 92.1606 92.1895 92.3505 92.5222 92.7710 92.8245 92.9637 93.0731 93.3516 93.4013 93.6851 93.8722 93.9398 94.1750 94.2715 94.5145 94.5342 94.7376 94.8497 94.9600 95.0660 95.3247 95.4925 95.5217 95.7133 95.9349 96.0482 96.2868 96.5489 96.6063 96.8009 97.0588 97.1288 97.2996 97.4724 97.6022 97.7154 98.0041 98.0803 98.3951 98.4493 98.5045 98.6254 98.8043 99.0649 99.2268 99.3296 99.4953 99.7682 99.9802 100.1055 100.1712 100.4234 100.4884 100.9351 101.1753 101.2392 101.3293 101.4351 101.8673 102.0140 102.1378 102.2788 102.4487 102.6296 102.6540 102.8933 103.1441 103.2747 103.3932 103.6558 103.8636 103.9988 104.1878 104.4951 104.5475 104.7981 104.9918 105.2251 105.2856 105.5517 105.7037 105.8564 106.0503 106.1469 106.2511 106.4095 106.7571 106.9565 107.1953 107.3485 107.4471 107.5558 107.6439 107.8080 107.8722 108.0156 108.3892 108.6605 108.7421 109.0537 109.2863 109.3786 109.4078 109.6716 109.9358 109.9701 110.0916 110.2988 110.4114 110.7419 110.8573 111.2069 111.3826 111.4409 111.7155 111.8880 112.1178 112.2980 112.7078 112.9267 113.2786 113.4004 113.6342 113.8268 113.9876 114.1848 114.6183 114.6574 114.9896 115.1630 115.3865 115.5151 115.7328 115.8415 115.9351 116.0588 116.1579 116.3706 116.6829 116.9294 117.1734 117.3361 117.3923 117.5602 117.6359 117.9941 118.0432 118.2193 118.3466 118.3895 118.4959 118.8064 118.9910 119.1272 119.3335 119.3681 119.5211 119.7874 119.9965 120.1103 120.2471 120.6314 120.6668 120.9242 120.9963 121.0614 121.3061 121.6606 121.8108 121.9449 122.1599 122.3090 122.6021 122.7922 123.1111 123.2530 123.3648 123.7245 123.8061 123.9487 124.1852 124.5279 125.1701 125.3550 125.9595 126.2710 126.7028 126.8896 127.0519 127.2112 127.7841 127.8898 128.4234 128.5256 128.8444 129.2613 129.4178 129.5124 129.6082 129.9898 130.3063 130.5215 130.7220 130.8575 131.0021 131.1233 131.2115 131.6341 131.9938 132.2492 132.5981 132.9228 133.0883 133.1855 133.4819 134.0936 134.3461 134.4451 135.0439 135.0845 135.1706 135.7559 135.8405 135.9832 136.0621 136.2772 136.7600 137.0411 137.2143 137.5239 137.9013 138.1708 138.4172 138.9844 139.4003 139.5461 139.6709 140.0392 140.7833 140.9774 141.1034 141.6464 142.3036 142.6029 142.9292 143.0234 143.6036 143.6164 144.1744 144.3876 144.8147 144.9729 145.2102 145.7676 146.0698 146.3673 146.7738 146.9295 147.1811 147.2111 147.3791 148.0201 148.1736 148.3640 148.5562 149.1400 149.2109 149.4726 149.8180 150.3158 150.4725 151.0930 151.5004 151.6043 151.7821 152.2051 152.5323 152.9732 153.4220 153.6809 154.2061 154.4384 154.7897 155.2483 155.6484 155.7563 156.0827 156.2364 157.0878 157.3232 157.4918 158.0834 158.4972 158.8923 159.1876 159.7896 160.0528 160.3484 160.7666 160.8291 161.9340 163.0066 163.9366 164.5316 165.3376 165.9625 167.2434 168.3231 169.1720 171.4124 171.6099 172.4080 172.9281 173.4193 177.8490 177.9663 178.3698 178.7390 179.3270 182.9212 183.3237 183.4175 185.4882 186.6080 190.0317 190.3029 190.7200 191.4991 192.7059 195.3661 196.1733 197.2907 197.8050 198.5889 201.0374 222.4162 223.5504 224.3262 227.8277 230.1824 296.4367 298.3363 313.3979 617.8772 623.0771 626.5822 628.1521 629.9432 632.3543 634.1624 634.4550 634.6215 636.2058 638.2683 639.9860 641.6188 642.1482 643.1086 644.6981 645.8869 648.8324 656.2484 658.9428 716.0527 1203.1752 1205.4403 1209.2983 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 Cl O O O C 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 -0.082985 -0.358561 -0.307663 -0.304328 0.179554 -0.258859 0.461428 0.091314 -0.163562 0.111837 0.082253 0.122456 -0.094661 -0.001310 -0.276408 -0.216366 -0.180186 -0.122370 -0.166869 0.059254 -0.104001 -0.078528 -0.095908 -0.123722 0.110365 0.104655 0.063201 0.062090 0.092865 0.095442 0.100762 0.079982 0.093838 0.129071 0.110592 0.141483 0.136331 0.124704 0.132700 0.130851 0.119261 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 Cl O O O C 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 17.0830 8.3586 8.3077 8.3043 5.8204 6.2589 5.5386 5.9087 6.1636 5.8882 5.9177 5.8775 6.0947 6.0013 6.2764 6.2164 6.1802 6.1224 6.1669 5.9407 6.1040 6.0785 6.0959 6.1237 0.8896 0.8953 0.9368 0.9379 0.9071 0.9046 0.8992 0.9200 0.9062 0.8709 0.8894 0.8585 0.8637 0.8753 0.8673 0.8691 0.8807 17.0000 8.0000 8.0000 8.0000 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 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 -0.0830 -0.3586 -0.3077 -0.3043 0.1796 -0.2589 0.4614 0.0913 -0.1636 0.1118 0.0823 0.1225 -0.0947 -0.0013 -0.2764 -0.2164 -0.1802 -0.1224 -0.1669 0.0593 -0.1040 -0.0785 -0.0959 -0.1237 0.1104 0.1047 0.0632 0.0621 0.0929 0.0954 0.1008 0.0800 0.0938 0.1291 0.1106 0.1415 0.1363 0.1247 0.1327 0.1309 0.1193 1.2239 2.0149 2.1815 2.1665 3.8227 3.9163 3.1753 4.0100 3.8941 3.5178 4.1543 4.1897 3.5717 3.5239 3.9467 3.9822 4.0441 4.0338 4.0339 3.9292 3.9695 3.9254 3.9253 4.0185 1.0103 1.0153 1.0024 1.0096 1.0045 1.0121 1.0126 0.9999 1.0046 1.0142 1.0163 1.0104 1.0158 1.0006 0.9989 1.0012 1.0123 1.2239 2.0149 2.1815 2.1665 3.8227 3.9163 3.1753 4.0100 3.8941 3.5178 4.1543 4.1897 3.5717 3.5239 3.9467 3.9822 4.0441 4.0338 4.0339 3.9292 3.9695 3.9254 3.9253 4.0185 1.0103 1.0153 1.0024 1.0096 1.0045 1.0121 1.0126 0.9999 1.0046 1.0142 1.0163 1.0104 1.0158 1.0006 0.9989 1.0012 1.0123 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9976 0.8815 0.9885 2.1657 2.1214 0.9523 1.0819 0.8274 0.7793 1.0172 0.9982 0.8727 0.8643 0.8650 0.9774 0.9864 0.9319 0.9813 0.9925 1.3031 1.3542 0.9567 0.9428 1.2905 1.4138 1.3906 0.9898 0.9919 0.9954 1.3855 0.9908 1.4813 0.9866 1.4687 0.9545 1.4588 0.9709 1.4282 1.4141 0.9735 1.3763 0.9755 0.9832 0.9715 0 19 1 4 1 7 2 10 3 11 4 5 4 7 4 9 5 6 5 24 5 25 6 8 6 10 6 11 7 26 7 27 8 14 8 28 8 29 9 15 9 16 10 12 11 13 12 13 12 17 13 18 14 30 14 31 14 32 15 19 15 33 16 20 16 34 17 21 17 35 18 22 18 36 19 23 20 23 20 37 21 22 21 38 22 39 23 40 -0.028278705 -1458.331457759627 20.15969 -20.20788 -0.04820 3.11621 -4.32566 -1.20945 -1.47367 1.41343 -0.06025 1.21191 3.08042