Orca 4.2.1 RELEASE 1 2 3 4 5 6 7 17s13p8d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s5p3d1f 5s3p2d1f 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 Br S S F O O O O N N N N N 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 1 2 2 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 453.2026031999999 AuxInfo=1/0/N:20,25,26,23,21,19,24,15,22,16,14,17,18,1,4,13,11,12,10,9,5,6,7,8,2,3/E:(2,3)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,21.1,22.1,23.1,24.1/rA:39nBrSSFO1O1O1O1NNN2NN2C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s10;s3;;s9;s9;s14;s1s15s16;s2s11s13;s14;s15;s16;s4s19;s21s22;s10s13;s12;s12;s19;s20;s20;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;/rC:3.0686,1.9512,-1.0353;.5556,-2.6734,.7573;-2.9981,.2606,-1.9083;-1.0925,1.0617,4.3777;.2514,-3.0785,2.1084;1.2961,-3.5598,-.1039;-2.5861,.0998,-3.2761;-4.3848,.1957,-1.5295;1.3395,-1.1937,.829;-2.3239,-1.1159,-1.0443;-1.0597,-1.0784,-.6451;-2.2654,1.5255,-1.2502;-2.0458,-2.9968,-.0033;.8499,-.1549,1.6386;2.1164,-.6373,-.2176;1.3644,1.0439,1.1343;2.1499,.6993,-.0117;-.9596,-2.2171,-.0277;.0071,-.1808,2.7426;2.7812,-1.4296,-1.2785;1.0447,2.2554,1.7384;-.2837,1.0431,3.3081;.2094,2.2539,2.8376;-2.9062,-2.2649,-.6604;-.9502,1.9412,-1.7446;-2.5023,1.797,.1681;-.4076,-1.0814,3.1681;3.4103,-.7717,-1.8724;3.4179,-2.2103,-.8669;2.0677,-1.8934,-1.9589;1.4374,3.1887,1.3581;-.062,3.1774,3.3303;-3.9307,-2.5213,-.8742;-.8485,3.0025,-1.5323;-.8729,1.8085,-2.8183;-.1501,1.3947,-1.2504;-2.3174,2.8548,.3358;-1.8339,1.2158,.8047;-3.5321,1.5932,.4451; 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 1430 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 234 Dim 1027 ENuc 3618.1413989601 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 6.528e-06 Time for diagonalization 0.298 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.225 sec Total time needed 0.526 sec 35 16 16 9 8 8 8 8 7 7 7 7 7 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 1 453.2026031999999 AuxInfo=1/0/N:20,25,26,23,21,19,24,15,22,16,14,17,18,1,4,13,11,12,10,9,5,6,7,8,2,3/E:(2,3)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,21.1,22.1,23.1,24.1/rA:39nBrSSFO1O1O1O1NNN2NN2C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s10;s3;;s9;s9;s14;s1s15s16;s2s11s13;s14;s15;s16;s4s19;s21s22;s10s13;s12;s12;s19;s20;s20;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;/rC:3.0686,1.9512,-1.0353;.5556,-2.6734,.7573;-2.9981,.2606,-1.9083;-1.0925,1.0617,4.3777;.2514,-3.0785,2.1084;1.2961,-3.5598,-.1039;-2.5861,.0998,-3.2761;-4.3848,.1957,-1.5295;1.3395,-1.1937,.829;-2.3239,-1.1159,-1.0443;-1.0597,-1.0784,-.6451;-2.2654,1.5255,-1.2502;-2.0458,-2.9968,-.0033;.8499,-.1549,1.6386;2.1163,-.6373,-.2176;1.3644,1.044,1.1343;2.1499,.6993,-.0117;-.9596,-2.2171,-.0277;.0071,-.1808,2.7426;2.7812,-1.4296,-1.2785;1.0447,2.2554,1.7384;-.2837,1.0431,3.3081;.2094,2.2539,2.8376;-2.9062,-2.2649,-.6604;-.9502,1.9412,-1.7446;-2.5023,1.797,.1681;-.4076,-1.0814,3.1681;3.4103,-.7717,-1.8724;3.4179,-2.2103,-.8669;2.0677,-1.8934,-1.9589;1.4374,3.1887,1.3581;-.062,3.1773,3.3303;-3.9307,-2.5213,-.8742;-.8485,3.0025,-1.5323;-.8729,1.8085,-2.8183;-.1501,1.3947,-1.2504;-2.3174,2.8548,.3358;-1.8339,1.2158,.8047;-3.5321,1.5932,.4451; 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 cpcm smd true smdsolvent "WATER" 453.2026031999999 AuxInfo=1/0/N:20,25,26,23,21,19,24,15,22,16,14,17,18,1,4,13,11,12,10,9,5,6,7,8,2,3/E:(2,3)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,21.1,22.1,23.1,24.1/rA:39nBrSSFO1O1O1O1NNN2NN2C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s10;s3;;s9;s9;s14;s1s15s16;s2s11s13;s14;s15;s16;s4s19;s21s22;s10s13;s12;s12;s19;s20;s20;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;/rC:3.0686,1.9512,-1.0353;.5556,-2.6734,.7573;-2.9981,.2606,-1.9083;-1.0925,1.0617,4.3777;.2514,-3.0785,2.1084;1.2961,-3.5598,-.1039;-2.5861,.0998,-3.2761;-4.3848,.1957,-1.5295;1.3395,-1.1937,.829;-2.3239,-1.1159,-1.0443;-1.0597,-1.0784,-.6451;-2.2654,1.5255,-1.2502;-2.0458,-2.9968,-.0033;.8499,-.1549,1.6386;2.1164,-.6373,-.2176;1.3644,1.0439,1.1343;2.1499,.6993,-.0117;-.9596,-2.2171,-.0277;.0071,-.1808,2.7426;2.7812,-1.4296,-1.2785;1.0447,2.2554,1.7384;-.2837,1.0431,3.3081;.2094,2.2539,2.8376;-2.9062,-2.2649,-.6604;-.9502,1.9412,-1.7446;-2.5023,1.797,.1681;-.4076,-1.0814,3.1681;3.4103,-.7717,-1.8724;3.4179,-2.2103,-.8669;2.0677,-1.8934,-1.9589;1.4374,3.1887,1.3581;-.062,3.1774,3.3303;-3.9307,-2.5213,-.8742;-.8485,3.0025,-1.5323;-.8729,1.8085,-2.8183;-.1501,1.3947,-1.2504;-2.3174,2.8548,.3358;-1.8339,1.2158,.8047;-3.5321,1.5932,.4451; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Br S F O N C H 3.0600 2.4900 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.5s) GEPOL surface points 1317 GEPOL Volume 2999.6441 GEPOL Surface-area 1262.9531 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.6s -4548.39887564 3618.14139896 -8166.54027460 -13493.15789136 5326.61761676 -0.03278715 -9086.78214541 4538.38326977 2.00220687 116.999961466599 116.999961466599 233.999922933197 -216.159941754207 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -13141.5558 -2427.5150 -2427.2056 -1704.1366 -1535.4799 -1535.4073 -1535.4045 -674.9509 -524.3964 -524.3831 -524.3192 -524.2903 -395.9911 -394.9916 -394.5372 -394.4921 -393.4633 -282.6108 -282.5129 -282.3142 -281.6826 -281.5760 -281.3059 -280.7263 -280.6572 -280.4074 -280.2695 -280.2577 -280.0288 -279.7584 -240.1344 -225.0562 -224.8146 -180.9866 -180.6788 -180.6718 -169.4629 -169.3434 -169.3122 -169.1894 -169.1029 -169.0828 -75.1969 -75.1087 -75.1029 -74.8494 -74.8493 -36.8661 -35.2511 -34.8354 -34.0635 -31.8372 -31.6859 -30.9503 -29.8435 -29.0498 -27.4027 -27.0863 -26.4690 -24.6487 -24.4724 -24.1528 -23.6309 -23.2076 -22.7990 -22.2625 -21.6735 -20.9056 -20.0894 -19.9435 -19.6191 -19.0142 -18.7068 -18.2459 -17.7817 -17.4327 -17.1693 -17.1532 -16.8762 -16.7018 -16.5239 -16.1774 -16.0366 -15.9928 -15.8157 -15.4789 -15.4270 -15.1817 -14.8092 -14.4612 -14.3017 -14.1365 -13.9645 -13.9476 -13.8966 -13.6568 -13.4437 -13.3582 -13.2794 -13.2640 -12.9902 -12.8218 -12.5666 -12.4926 -12.3967 -12.2825 -12.1796 -12.0996 -12.0972 -11.7723 -11.6969 -10.9677 -10.7572 -10.4012 -10.1601 -9.3038 -8.3782 0.7547 0.8447 1.3313 1.7561 2.3075 2.7248 2.9236 3.2095 3.2330 3.5114 3.6024 3.7727 3.9616 4.1681 4.3246 4.5156 4.6815 4.7984 4.8324 4.9089 5.0032 5.1556 5.2634 5.4163 5.4954 5.6583 5.7420 5.8940 6.1395 6.2602 6.3054 6.3127 6.4744 6.5996 6.7264 6.9874 7.0333 7.1170 7.2241 7.3436 7.5764 7.6358 7.8523 7.9490 8.0366 8.2588 8.2878 8.5476 8.6279 8.7696 8.9341 9.0789 9.3141 9.4234 9.4638 9.5963 9.7353 9.8040 10.0215 10.1230 10.2562 10.3647 10.5012 10.5652 10.7838 10.8275 10.9675 11.0412 11.1537 11.2662 11.4761 11.5456 11.6491 11.6950 11.8228 11.9563 12.1145 12.4290 12.4603 12.5840 12.6897 12.8988 13.0116 13.0799 13.1316 13.2422 13.4201 13.5133 13.5974 13.6600 13.9215 14.0162 14.0933 14.2241 14.2870 14.3472 14.4414 14.5072 14.6070 14.7432 14.9360 15.0368 15.0688 15.1245 15.2422 15.3957 15.4685 15.5390 15.6031 15.8324 15.8992 16.0678 16.2282 16.4036 16.4080 16.6126 16.6919 16.8627 16.9606 17.0887 17.2345 17.3598 17.5947 17.6811 17.9090 17.9370 18.0867 18.1964 18.2993 18.5071 18.7771 18.8844 19.1184 19.1760 19.2654 19.4239 19.5418 19.6919 19.8154 20.0897 20.2153 20.3562 20.4629 20.6784 20.8088 20.9117 20.9709 21.1988 21.2886 21.5385 21.5818 21.8023 21.9071 22.1573 22.3051 22.3459 22.5653 22.7713 22.8031 22.8709 23.0474 23.1608 23.2310 23.4663 23.6177 23.8941 24.1268 24.1717 24.3836 24.5928 24.7886 24.9827 25.1107 25.2087 25.4764 25.5832 25.7524 25.8573 25.9885 26.0951 26.3309 26.4400 26.6217 26.7909 26.8653 27.2648 27.4005 27.5561 27.7159 27.8834 28.0479 28.1779 28.4578 28.5483 28.6289 28.9857 29.0531 29.2859 29.3701 29.5628 29.6531 29.7456 29.7946 30.0558 30.2199 30.2658 30.4012 30.6024 30.8744 30.9573 31.0176 31.2582 31.3241 31.4836 31.7402 31.8753 32.0056 32.2070 32.3220 32.4072 32.5651 33.0334 33.1008 33.3284 33.6090 33.8743 33.9379 34.0636 34.1195 34.3154 34.5182 34.8375 35.1144 35.1723 35.4411 35.7004 35.8441 35.9295 36.3412 36.4183 36.5888 36.6357 36.9047 37.1107 37.2750 37.3901 37.4836 37.6823 37.7845 38.0715 38.1711 38.3294 38.4729 38.6421 38.6903 38.8902 38.9640 39.2273 39.3103 39.5748 39.6602 39.8573 39.8771 40.0117 40.1973 40.3663 40.6154 40.8269 40.8950 41.0689 41.1013 41.2431 41.4319 41.5524 41.8078 42.0478 42.1039 42.1818 42.2508 42.4123 42.6091 42.7946 42.9447 43.1163 43.2853 43.3780 43.4816 43.5873 43.6704 43.7686 43.9042 44.1400 44.2498 44.3740 44.4346 44.6565 44.9437 45.1361 45.2357 45.3539 45.5008 45.6261 45.9674 46.0747 46.1295 46.2646 46.4915 46.5863 46.6948 46.8393 47.0170 47.2288 47.5337 47.6004 47.8103 47.8948 48.0850 48.2147 48.2658 48.4042 48.7495 49.0089 49.0817 49.3332 49.4910 49.6204 49.7907 50.0678 50.1135 50.3037 50.5176 50.6358 50.8076 50.8448 51.0844 51.4446 51.6835 51.8199 51.9977 52.1431 52.4357 52.7553 52.8330 53.0927 53.1744 53.5547 53.9067 54.0019 54.1121 54.3087 54.6354 54.8949 54.9556 55.3571 55.6481 55.9418 56.1710 56.2838 56.4820 56.6100 56.8190 56.9239 57.2692 57.6397 57.8876 57.9690 58.1401 58.1989 58.4057 58.4648 58.9338 59.2421 59.4857 59.8315 59.9113 60.2257 60.6183 60.7811 61.0673 61.4500 61.6061 61.9055 61.9842 62.0372 62.4187 62.7884 63.0262 63.3292 63.5592 63.7327 63.9200 64.1771 64.4336 64.5870 64.7332 64.8497 65.0492 65.4566 65.6235 65.9580 66.0484 66.2441 66.5014 66.6099 66.8683 67.1738 67.4116 67.5913 67.9358 67.9953 68.3287 68.5718 68.7644 69.1244 69.2720 69.3285 69.6261 69.9666 70.0789 70.3494 70.4239 70.6916 70.8903 71.3513 71.4186 71.7251 72.0407 72.1767 72.5503 72.6580 72.9490 73.0192 73.9184 73.9741 74.4479 74.7896 75.1307 75.3000 75.3969 75.6493 75.9461 76.1733 76.4846 76.7418 76.9485 77.1089 77.4004 77.5509 77.8696 78.0754 78.1192 78.3621 78.6626 78.8321 78.9402 79.2876 79.4363 79.5456 79.7748 79.9553 80.1916 80.2538 80.5975 80.7990 80.8548 81.0046 81.1043 81.1971 81.2719 81.6382 81.7861 81.8509 82.1631 82.1992 82.4463 82.5641 82.7595 82.9625 83.0793 83.2761 83.3041 83.7540 83.9874 84.1275 84.1924 84.2788 84.4000 84.5270 84.6806 84.8014 84.9197 85.0867 85.3537 85.5959 85.6998 85.8820 85.9771 86.1030 86.2208 86.3601 86.6477 86.7852 86.9759 87.0066 87.2738 87.7635 87.7839 87.9599 88.1536 88.2926 88.4193 88.5542 88.6990 88.8961 88.9594 89.1157 89.2322 89.3165 89.4869 89.7894 89.9823 90.2305 90.4918 90.6279 90.8493 90.8903 90.9895 91.2484 91.3868 91.5812 91.7411 92.0902 92.2498 92.4679 92.5693 92.9499 92.9702 93.2557 93.4503 93.6127 93.8194 94.1077 94.2166 94.3380 94.5200 94.5449 94.6908 94.8841 94.9938 95.2023 95.3210 95.4160 95.6855 95.8579 96.1378 96.4232 96.5956 96.7533 96.9434 97.1735 97.3514 97.5465 97.6616 97.9552 98.1076 98.2686 98.3476 98.6924 98.9722 99.2437 99.4704 99.4785 99.9257 99.9742 100.2724 100.3179 100.4653 100.5489 100.8111 100.9086 101.2722 101.3571 101.4677 101.7348 101.8825 101.9697 102.3046 102.4842 102.7962 103.1752 103.5208 103.9155 104.0031 104.2637 104.6018 104.7523 104.9447 105.1492 105.4690 105.7515 106.0871 106.1713 106.4533 106.8505 107.1831 107.3367 107.4922 107.7613 107.8042 108.0030 108.4486 108.6715 108.7151 108.8875 109.5613 109.6285 110.0014 110.0929 110.1614 110.2771 110.3622 110.6213 110.8266 111.3177 111.3344 111.4881 111.6683 111.9878 112.2210 112.5535 112.6689 112.9934 113.0882 113.1460 113.2349 113.5716 113.8039 113.9496 114.2098 114.3873 114.7065 114.7212 115.0333 115.4118 115.4398 115.7028 115.9115 116.0324 116.2465 116.4683 116.6049 116.8779 117.2684 117.4226 117.7103 117.8321 117.9675 118.2123 118.2988 118.6450 118.9328 119.1929 119.3940 119.6504 119.8636 119.9758 120.0455 120.3208 120.6114 120.6918 121.2366 121.3729 121.5560 121.8681 122.4248 122.5691 122.6831 123.2297 123.4793 123.6270 123.7752 124.3872 124.5973 125.8638 126.0046 126.3011 126.8280 127.3923 127.5622 127.9296 128.0675 128.5453 129.1035 129.2448 129.7551 130.3995 130.6239 130.7243 131.1476 131.3328 131.4515 131.8574 131.9448 132.2478 132.7634 132.7970 132.8328 133.2210 133.6508 133.8493 134.0900 134.7377 134.9633 135.2472 135.3990 135.6406 135.8475 136.2661 136.4583 136.9388 137.2962 137.4900 137.9465 138.2419 138.6866 138.9645 139.2147 139.2507 139.7717 140.1244 140.2256 140.3074 140.6215 140.9196 141.0439 141.1177 141.4414 141.4702 141.5019 141.6335 141.7164 141.8533 141.8914 141.9972 142.0678 142.1812 142.2198 142.4331 142.6528 142.7230 143.0560 143.3305 143.5145 143.7437 143.9190 144.0138 144.1336 144.2446 144.4514 144.5945 144.8144 144.9513 145.2095 145.3954 145.4721 145.7374 145.8890 146.1506 146.3197 146.3666 146.6558 146.8181 146.9776 147.2318 147.3797 147.5803 148.1153 148.4713 148.9045 149.0816 149.6167 149.6820 149.9514 150.0939 150.1428 150.3830 150.7002 150.9172 150.9823 151.5778 151.7697 152.0177 152.3108 152.6314 152.8400 153.0699 153.2386 153.5467 153.8422 153.8942 153.9744 154.1102 154.3349 154.8720 155.0913 155.7913 155.8491 156.5292 156.5936 156.7695 157.2350 157.3398 157.4709 157.7615 158.1143 158.4425 158.6259 159.0322 159.1957 159.5709 160.6451 161.3703 161.5085 162.1371 163.3596 163.4295 163.8203 164.3145 165.8555 166.1778 168.0474 170.6625 171.3612 173.6378 174.4504 174.9681 175.6631 175.8756 177.2179 177.3044 178.2194 178.6545 179.3979 183.7370 184.5153 184.6250 185.3455 185.7502 186.3148 186.5041 186.8907 189.2588 189.3688 189.8974 190.0173 190.7327 190.8587 191.9726 192.2568 192.6466 195.4735 195.8981 196.1495 197.0923 199.8748 205.3413 205.8487 207.5488 211.7006 212.8705 213.4762 215.3424 216.3705 216.6597 229.7014 235.6766 240.9238 247.8295 248.2626 257.2859 258.9628 264.7543 266.4470 275.5904 275.7210 616.8266 619.5601 625.8351 626.3699 630.8085 633.9699 635.3263 637.0766 637.9490 642.1218 645.8642 646.6909 647.3216 647.7847 656.6183 880.6177 884.4404 891.5285 892.1824 897.5031 1189.9084 1193.9928 1198.9152 1200.0103 1563.4659 -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 Br S S F O O O O N N N N N 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 0.005031 0.849124 0.859264 -0.218230 -0.478220 -0.465171 -0.461715 -0.471035 -0.030627 0.053633 -0.286363 -0.145209 -0.352161 -0.076307 0.114560 0.050526 -0.207292 0.166932 -0.148759 -0.210255 -0.123660 0.289931 -0.201318 0.137789 -0.161460 -0.162159 0.152034 0.096930 0.116529 0.117709 0.142731 0.154572 0.188221 0.128374 0.143981 0.085627 0.128884 0.072676 0.144883 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 Br S S F O O O O N N N N N 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 34.9950 15.1509 15.1407 9.2182 8.4782 8.4652 8.4617 8.4710 7.0306 6.9464 7.2864 7.1452 7.3522 6.0763 5.8854 5.9495 6.2073 5.8331 6.1488 6.2103 6.1237 5.7101 6.2013 5.8622 6.1615 6.1622 0.8480 0.9031 0.8835 0.8823 0.8573 0.8454 0.8118 0.8716 0.8560 0.9144 0.8711 0.9273 0.8551 35.0000 16.0000 16.0000 9.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 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 0.0050 0.8491 0.8593 -0.2182 -0.4782 -0.4652 -0.4617 -0.4710 -0.0306 0.0536 -0.2864 -0.1452 -0.3522 -0.0763 0.1146 0.0505 -0.2073 0.1669 -0.1488 -0.2103 -0.1237 0.2899 -0.2013 0.1378 -0.1615 -0.1622 0.1520 0.0969 0.1165 0.1177 0.1427 0.1546 0.1882 0.1284 0.1440 0.0856 0.1289 0.0727 0.1449 1.2725 5.7811 5.9934 1.0627 2.0168 2.0212 2.0326 2.0306 3.2225 3.3658 2.9058 3.0972 3.0913 3.9584 3.6257 3.4917 3.9592 4.0562 3.8780 3.9148 3.8666 3.9577 3.9165 4.0241 3.8838 3.8841 1.0245 1.0116 1.0005 1.0006 1.0104 0.9979 0.9882 0.9917 1.0096 0.9791 0.9907 1.0059 1.0109 1.2725 5.7811 5.9934 1.0627 2.0168 2.0212 2.0326 2.0306 3.2225 3.3658 2.9058 3.0972 3.0913 3.9584 3.6257 3.4917 3.9592 4.0562 3.8780 3.9148 3.8666 3.9577 3.9165 4.0241 3.8838 3.8841 1.0245 1.0116 1.0005 1.0006 1.0104 0.9979 0.9882 0.9917 1.0096 0.9791 0.9907 1.0059 1.0109 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.2556 1.8499 1.8555 0.9743 0.8957 1.8940 1.8787 0.8231 1.2354 1.0033 1.1025 1.0356 1.0690 1.3069 1.5668 0.8869 0.8892 1.3883 1.5839 1.2738 1.3098 1.5681 0.9610 1.0345 1.2659 1.4927 0.9360 0.9929 0.9716 0.9728 1.4646 0.9761 1.3653 0.9920 0.9401 0.9791 0.9818 0.9684 0.9727 0.9736 0.9844 0 16 1 4 1 5 1 8 1 17 2 6 2 7 2 9 2 11 3 21 8 13 8 14 9 10 9 23 10 17 11 24 11 25 12 17 12 23 13 15 13 18 14 16 14 19 15 16 15 20 18 21 18 26 19 27 19 28 19 29 20 22 20 30 21 22 22 31 23 32 24 33 24 34 24 35 25 36 25 37 25 38 -0.029358868 -4548.428234504428 -30.92919 30.84331 -0.08587 -9.94840 12.80439 2.85599 3.89994 -4.23429 -0.33434 2.87677 7.31217