Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 1 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38nClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:1.479,.3589,3.0875;-4.612,-2.5403,-2.6676;3.739,-3.6081,.2581;-1.542,2.9613,.1514;2.219,2.0777,-.4959;-.1635,.7942,.677;2.6882,2.4727,.6888;4.2191,1.2534,-.3993;.8866,2.4163,-.9076;-2.7729,1.8898,.9541;-.171,1.8777,.0359;-3.241,.7805,.062;-2.9335,-.5448,.3485;-3.9902,1.0605,-1.0781;.7955,-.1958,.5415;-3.3535,-1.5727,-.4838;-4.4183,.0472,-1.9196;3.1404,1.3493,-1.1342;1.6134,-.5356,1.6201;.8868,-.9667,-.6166;-4.0897,-1.2657,-1.6152;2.5265,-1.5724,1.5374;1.7832,-2.0166,-.7125;2.6042,-2.305,.3649;3.8883,1.9539,.7054;.7155,2.0145,-1.9076;.8003,3.5017,-.9862;-3.5901,2.5669,1.2089;-2.3534,1.5147,1.8864;-2.3573,-.7865,1.2313;-4.2454,2.085,-1.3219;-3.1026,-2.5981,-.2479;-5.0008,.2811,-2.8003;2.9796,.924,-2.1125;.234,-.7459,-1.4518;3.1618,-1.8051,2.3809;1.8358,-2.5996,-1.6217;4.5542,2.0861,1.544; 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 1376 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1001 ENuc 2768.3555231022 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 6.334e-06 Time for diagonalization 0.284 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.219 sec Total time needed 0.510 sec 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38nClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:1.479,.3589,3.0875;-4.612,-2.5403,-2.6676;3.739,-3.6081,.2581;-1.542,2.9613,.1514;2.219,2.0777,-.4959;-.1635,.7942,.677;2.6882,2.4727,.6888;4.2191,1.2534,-.3993;.8866,2.4163,-.9076;-2.7729,1.8898,.9541;-.171,1.8777,.0359;-3.241,.7805,.062;-2.9335,-.5448,.3485;-3.9902,1.0605,-1.0781;.7955,-.1958,.5415;-3.3535,-1.5727,-.4838;-4.4183,.0472,-1.9196;3.1404,1.3493,-1.1342;1.6134,-.5356,1.6201;.8868,-.9667,-.6166;-4.0897,-1.2657,-1.6152;2.5265,-1.5724,1.5374;1.7832,-2.0166,-.7125;2.6042,-2.305,.3649;3.8883,1.9539,.7054;.7155,2.0145,-1.9076;.8003,3.5017,-.9862;-3.5901,2.5669,1.2089;-2.3534,1.5147,1.8864;-2.3573,-.7865,1.2313;-4.2453,2.085,-1.3219;-3.1026,-2.5981,-.2479;-5.0008,.2811,-2.8003;2.9796,.924,-2.1125;.234,-.7459,-1.4518;3.1618,-1.8051,2.3809;1.8358,-2.5996,-1.6217;4.5542,2.0861,1.544; 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 "1-OCTANOL" 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38nClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:1.479,.3589,3.0875;-4.612,-2.5403,-2.6676;3.739,-3.6081,.2581;-1.542,2.9613,.1514;2.219,2.0777,-.4959;-.1635,.7942,.677;2.6882,2.4727,.6888;4.2191,1.2534,-.3993;.8866,2.4163,-.9076;-2.7729,1.8898,.9541;-.171,1.8777,.0359;-3.241,.7805,.062;-2.9335,-.5448,.3485;-3.9902,1.0605,-1.0781;.7955,-.1958,.5415;-3.3535,-1.5727,-.4838;-4.4183,.0472,-1.9196;3.1404,1.3493,-1.1342;1.6134,-.5356,1.6201;.8868,-.9667,-.6166;-4.0897,-1.2657,-1.6152;2.5265,-1.5724,1.5374;1.7832,-2.0166,-.7125;2.6042,-2.305,.3649;3.8883,1.9539,.7054;.7155,2.0145,-1.9076;.8003,3.5017,-.9862;-3.5901,2.5669,1.2089;-2.3534,1.5147,1.8864;-2.3573,-.7865,1.2313;-4.2454,2.085,-1.3219;-3.1026,-2.5981,-.2479;-5.0008,.2811,-2.8003;2.9796,.924,-2.1125;.234,-.7459,-1.4518;3.1618,-1.8051,2.3809;1.8358,-2.5996,-1.6217;4.5542,2.0861,1.544; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl S N C H 2.3800 2.4900 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.6s) GEPOL surface points 1518 GEPOL Volume 3131.6891 GEPOL Surface-area 1407.6791 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.8s -2653.54208844 2768.35552310 -5421.89761154 -9152.58156913 3730.68395759 -0.02954202 -5300.76316069 2647.22107225 2.00238779 104.999966458913 104.999966458913 209.999932917827 -168.235835655348 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3486 -2765.3221 -2765.3079 -2420.9642 -395.0633 -393.2245 -392.7345 -392.3685 -282.3596 -281.5918 -281.5375 -281.5317 -281.4768 -281.4714 -281.2478 -280.9346 -280.6823 -280.2816 -280.2284 -280.1389 -280.0883 -280.0066 -279.9828 -279.9418 -279.9072 -260.6477 -260.6188 -260.6088 -219.4716 -199.4822 -199.4576 -199.4410 -199.2519 -199.2456 -199.2229 -199.2144 -199.2132 -199.2073 -163.8015 -163.6855 -163.5791 -33.2331 -29.7158 -28.2467 -27.8916 -27.6897 -27.0889 -26.4190 -26.4147 -25.8476 -25.2137 -24.1596 -23.8574 -23.6277 -23.1061 -22.8815 -21.3201 -20.3868 -20.2306 -19.9670 -19.7005 -19.5603 -18.9757 -18.3105 -18.0156 -17.2465 -16.8839 -16.5889 -16.2738 -16.0486 -16.0030 -15.4120 -15.1954 -15.0515 -14.9714 -14.8202 -14.6056 -14.4298 -14.3130 -14.1636 -14.0845 -14.0006 -13.4613 -13.3716 -13.1771 -12.9502 -12.7657 -12.3737 -12.1955 -11.9742 -11.7646 -11.6619 -11.5446 -11.3748 -11.2120 -11.1872 -10.7973 -10.6465 -10.5819 -9.9686 -9.6967 -9.3883 -9.3221 -8.8575 -8.3141 0.9270 1.1304 1.2377 1.5064 1.8160 2.1433 2.5693 2.8909 3.0741 3.3534 3.3828 3.8607 3.9276 4.1281 4.2511 4.4032 4.5053 4.6912 4.7639 4.9613 5.0327 5.1290 5.2552 5.3197 5.5159 5.7541 5.8935 6.0576 6.0723 6.1195 6.3199 6.3630 6.5471 6.6531 6.8782 7.0005 7.2381 7.3983 7.7790 7.7964 7.8553 7.9039 8.0339 8.1382 8.2426 8.3788 8.4868 8.5970 8.6813 8.7820 8.8484 9.0132 9.1462 9.2607 9.3881 9.4204 9.5097 9.5761 9.6982 9.9043 10.0585 10.2499 10.3294 10.4567 10.5686 10.6894 10.7445 10.9250 11.0106 11.0566 11.1627 11.2359 11.3414 11.5796 11.6027 11.6351 11.7121 11.7915 11.8698 11.9945 12.0731 12.1299 12.2235 12.2897 12.4519 12.5532 12.7284 12.8342 12.8807 12.9163 13.0639 13.0865 13.1151 13.2827 13.3892 13.5274 13.6316 13.6908 13.9144 13.9673 14.0246 14.1106 14.1872 14.2775 14.5424 14.5897 14.6522 14.8432 14.9908 15.0497 15.0911 15.2180 15.2651 15.4024 15.5310 15.7181 15.8338 15.9985 16.0761 16.1078 16.3854 16.4204 16.5686 16.6127 16.8878 17.0208 17.0766 17.1217 17.2791 17.3615 17.6001 17.6115 17.9347 17.9759 18.1744 18.3219 18.4386 18.5100 18.6611 18.7885 18.8844 18.9139 19.0144 19.3538 19.4905 19.5713 19.5952 19.7123 20.0515 20.3108 20.4333 20.5748 20.6703 20.8442 20.9032 20.9983 21.2542 21.3394 21.4572 21.5963 21.7913 21.8435 21.9060 21.9344 22.2841 22.3002 22.5889 22.7032 22.8026 22.9028 23.0740 23.2361 23.3654 23.4511 23.4958 23.6871 23.8495 23.9046 24.3731 24.4649 24.5645 24.7028 25.1159 25.2182 25.3523 25.4796 25.6262 25.8254 26.1223 26.2003 26.3745 26.5831 26.8264 27.0682 27.2897 27.4142 27.5911 27.6577 27.9419 28.1087 28.1570 28.3793 28.6996 28.8230 29.0506 29.2743 29.3422 29.6099 29.6226 29.7407 29.9068 30.1518 30.2180 30.3804 30.5770 30.6200 30.6640 30.9130 31.0251 31.3129 31.3677 31.7190 31.9602 32.0982 32.2195 32.3154 32.5823 32.6116 32.9424 33.1201 33.2882 33.5175 33.5891 33.8400 33.9527 34.0072 34.2045 34.4899 34.5837 34.8018 35.0672 35.2258 35.2814 35.5397 35.7466 36.0170 36.2091 36.2903 36.4135 36.5127 36.9480 37.1182 37.1624 37.3874 37.4947 37.6603 37.8013 37.9773 38.1081 38.2478 38.4001 38.4865 38.5824 38.7762 38.9452 39.1946 39.3660 39.4590 39.4947 39.6041 39.6964 39.9415 40.1078 40.2658 40.4541 40.6714 40.9075 41.1847 41.3240 41.4909 41.7000 41.9301 42.0087 42.3731 42.5039 42.6848 42.8488 43.0241 43.1814 43.3080 43.3866 43.5083 43.6502 43.8235 43.9253 44.2567 44.2877 44.4611 44.7043 44.8630 45.0002 45.2375 45.3362 45.6257 45.6404 45.6924 45.9145 46.0176 46.3169 46.3750 46.5651 46.7996 46.8672 47.1219 47.2047 47.2587 47.5241 47.6127 47.8540 48.0857 48.1695 48.3510 48.5781 48.7503 48.8216 48.9866 49.1143 49.2895 49.3997 49.6975 49.8622 50.1107 50.1973 50.4224 50.4430 50.5837 50.9377 51.1180 51.1866 51.3771 51.4912 51.5721 51.7354 51.8341 52.0587 52.1858 52.4031 52.4985 52.6411 52.7633 52.9376 53.0398 53.1754 53.2350 53.5239 53.9328 53.9887 54.1110 54.2976 54.6097 54.7018 54.9831 55.2191 55.3005 55.5611 55.6938 55.9562 56.0551 56.3522 56.4086 56.7411 56.8934 57.0835 57.1426 57.5692 57.7420 57.9100 58.2749 58.3084 58.3830 58.7353 58.7751 59.0176 59.1799 59.2381 59.4473 59.5599 59.6262 59.7338 59.8024 59.9479 59.9641 60.1688 60.3382 60.4740 60.6095 61.1365 61.2337 61.4239 61.6530 61.8075 62.0260 62.3942 62.6255 62.9135 62.9234 63.3135 63.4461 63.8550 63.9500 64.1804 64.3190 64.4995 64.7091 64.9275 64.9852 65.1411 65.1919 65.4520 65.4651 65.5158 65.9061 65.9713 66.1932 66.2189 66.3484 66.8409 66.9207 66.9932 67.3882 67.5795 67.7612 67.9904 68.2016 68.3283 68.5073 68.7094 68.8407 69.5029 69.7749 70.0990 70.2869 70.5971 70.6745 71.5696 71.9709 72.6916 72.8931 73.2713 73.7714 73.8220 74.4125 74.4954 74.6964 74.9927 75.1267 75.5275 75.8249 76.1147 76.1902 76.7583 77.0739 77.2168 77.4932 77.5813 77.8432 77.9172 78.0889 78.2260 78.4358 78.5150 78.8212 79.0514 79.2448 79.5494 79.6218 79.6968 79.9153 80.1423 80.2573 80.3316 80.5360 80.6315 80.9185 81.3130 81.3318 81.5526 81.6148 81.6893 81.9302 81.9759 82.2171 82.3540 82.4702 82.5838 82.8704 82.9872 83.0747 83.2740 83.4099 83.5140 83.6442 83.8042 83.9265 84.1900 84.4019 84.5765 84.8517 84.9213 85.0541 85.3457 85.5061 85.5688 85.6078 85.8944 86.0261 86.2185 86.3737 86.5058 86.6633 86.9253 87.0495 87.0998 87.2233 87.4887 87.6974 87.9117 87.9384 88.1907 88.4041 88.4722 88.7546 89.0074 89.2856 89.2950 89.4083 89.6318 89.7957 89.8912 90.0616 90.1631 90.2394 90.6038 90.8155 90.9925 91.1093 91.3634 91.3837 91.4941 91.6377 91.8464 91.9982 92.0693 92.2949 92.4702 92.5271 92.6144 92.7585 92.8675 92.9658 93.1498 93.3668 93.4441 93.7038 93.7328 93.9077 94.1180 94.4088 94.5769 94.6707 94.7830 95.1788 95.3835 95.5340 95.7579 95.7977 95.8559 96.1504 96.4677 96.5536 96.5913 96.9534 97.0786 97.3769 97.5012 97.6825 97.7568 97.9422 98.0953 98.1260 98.4786 98.5842 98.7968 98.9794 99.0699 99.1925 99.3615 99.6486 99.7834 100.0886 100.2562 100.5144 100.7015 101.0105 101.1591 101.4619 101.6179 101.8072 102.0474 102.1562 102.5209 102.7547 102.9830 103.2190 103.4717 103.5610 103.6881 103.9573 104.0482 104.1316 104.3513 104.6150 104.6544 104.9988 105.1287 105.3867 105.6769 105.8539 106.1023 106.1683 106.4205 106.5005 106.7858 106.8814 107.0985 107.1118 107.5381 107.7671 107.9089 107.9599 108.2021 108.3001 108.6102 108.8664 108.9668 109.2296 109.3105 109.4461 109.4963 109.8075 109.9800 110.1384 110.4364 110.7473 110.9125 111.0950 111.3937 111.5430 111.8629 112.1961 112.3296 112.3753 112.7452 113.0789 113.1276 113.3859 113.5049 113.9309 114.0667 114.2767 114.6603 114.7278 114.9446 115.1509 115.4930 115.7304 115.9267 116.4001 116.4412 116.5852 116.8360 117.1121 117.1524 117.4050 117.5839 117.6971 117.8098 118.1199 118.2888 118.5038 118.7358 118.8381 118.9542 119.1730 119.3482 119.4302 119.5311 119.8257 119.8696 120.1339 120.4521 120.6668 121.0528 121.6004 121.6364 121.9452 122.1393 122.3305 122.4755 122.8208 123.2618 123.5399 123.5990 123.8277 123.9982 125.0521 125.3651 126.2794 126.4645 126.8234 127.0622 127.5163 128.0049 128.2104 128.3601 128.9865 129.4482 129.8552 130.4425 130.6203 130.9794 131.3693 131.5988 131.6201 131.6657 131.7833 132.0536 132.1937 132.4274 132.5870 133.0409 133.3968 133.4356 133.6895 133.8247 133.9199 134.1024 134.3763 134.5480 134.9367 135.2527 135.5898 135.6716 136.1185 136.4656 136.8535 137.0840 137.4846 138.0088 138.3750 138.6580 138.9104 139.2047 139.4245 139.7008 140.0365 140.2048 141.2652 141.4175 141.5896 141.7838 142.1472 142.4698 142.9148 143.2904 143.5270 144.1065 144.2187 144.7423 144.9019 145.4629 145.8647 146.1872 146.8860 146.9924 147.4510 147.5246 147.9056 147.9896 148.2361 148.4441 148.8198 149.0393 149.5772 149.7011 149.9238 150.1585 150.5339 150.7109 151.1437 151.7288 151.9590 152.0868 152.8885 153.1349 154.0444 154.4944 154.8338 154.9304 155.6317 156.2578 156.3793 156.5361 157.1613 157.2180 157.9519 158.0371 158.5644 158.7730 159.2156 159.8249 160.4058 161.2338 161.3696 161.9623 162.5110 162.8955 163.8310 167.4682 167.5810 168.9251 170.5979 171.2684 172.8347 175.3993 176.3243 178.8300 183.4072 188.0883 188.6154 189.8841 192.7482 197.1985 200.9039 221.5795 221.5875 222.5678 222.8757 222.9251 223.4443 223.6307 223.8632 224.5188 227.1983 227.3479 227.9881 229.1864 229.4966 230.6742 247.3931 259.3495 261.9991 294.8134 294.8595 296.2500 297.3467 297.3687 298.6858 312.4178 312.4555 313.9381 548.5785 614.9792 616.1378 623.2093 624.5331 626.1861 632.7627 633.4190 633.8495 634.9542 635.3873 635.9385 637.8323 640.4780 640.8611 649.2557 650.6003 655.4861 711.6383 712.7258 718.1588 879.4457 883.7555 896.9233 901.4528 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 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.078547 -0.101564 -0.094932 -0.073969 0.111220 -0.283891 -0.331454 -0.388783 -0.092206 -0.041948 0.175317 0.026088 -0.175063 -0.216885 0.233800 -0.143085 -0.133076 0.062221 -0.078878 -0.296133 0.084627 -0.069497 -0.071051 0.057128 0.057703 0.149138 0.134055 0.153671 0.122022 0.137153 0.137649 0.143222 0.143416 0.176138 0.143217 0.120410 0.145039 0.157730 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 Cl Cl Cl S N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 17.0785 17.1016 17.0949 16.0740 6.8888 7.2839 7.3315 7.3888 6.0922 6.0419 5.8247 5.9739 6.1751 6.2169 5.7662 6.1431 6.1331 5.9378 6.0789 6.2961 5.9154 6.0695 6.0711 5.9429 5.9423 0.8509 0.8659 0.8463 0.8780 0.8628 0.8624 0.8568 0.8566 0.8239 0.8568 0.8796 0.8550 0.8423 17.0000 17.0000 17.0000 16.0000 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 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 -0.0785 -0.1016 -0.0949 -0.0740 0.1112 -0.2839 -0.3315 -0.3888 -0.0922 -0.0419 0.1753 0.0261 -0.1751 -0.2169 0.2338 -0.1431 -0.1331 0.0622 -0.0789 -0.2961 0.0846 -0.0695 -0.0711 0.0571 0.0577 0.1491 0.1341 0.1537 0.1220 0.1372 0.1376 0.1432 0.1434 0.1761 0.1432 0.1204 0.1450 0.1577 1.2411 1.2040 1.2082 2.3996 3.3538 2.9156 2.8522 3.0226 3.9087 3.8000 3.9704 3.5686 3.9314 4.0162 3.5804 3.9626 3.9638 4.0502 3.9345 3.9946 3.8361 3.9869 3.9196 3.8614 4.0546 0.9931 1.0078 0.9984 1.0363 1.0152 1.0095 1.0053 1.0042 0.9903 1.0084 1.0233 1.0017 0.9994 1.2411 1.2040 1.2082 2.3996 3.3538 2.9156 2.8522 3.0226 3.9087 3.8000 3.9704 3.5686 3.9314 4.0162 3.5804 3.9626 3.9638 4.0502 3.9345 3.9946 3.8361 3.9869 3.9196 3.8614 4.0546 0.9931 1.0078 0.9984 1.0363 1.0152 1.0095 1.0053 1.0042 0.9903 1.0084 1.0233 1.0017 0.9994 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0720 0.9988 0.9974 0.9555 1.2014 1.0456 0.9053 1.3269 1.7953 0.9795 1.6255 1.5901 1.3692 0.9294 0.9777 0.9835 0.9026 0.9688 1.0090 1.3211 1.3537 1.4404 0.9892 1.4672 0.9850 1.2571 1.2777 1.3769 0.9837 1.3606 0.9814 0.9568 1.4011 1.4331 1.0120 1.3721 0.9742 1.3609 0.9789 0.9691 0 18 1 20 2 23 3 9 3 10 4 6 4 8 4 17 5 10 5 14 6 24 7 17 7 24 8 10 8 25 8 26 9 11 9 27 9 28 11 12 11 13 12 15 12 29 13 16 13 30 14 18 14 19 15 20 15 31 16 20 16 32 17 33 18 21 19 22 19 34 21 23 21 35 22 23 22 36 24 37 -0.025305270 -2653.567393707337 -6.87160 5.39902 -1.47258 13.89288 -12.71850 1.17438 -4.92297 3.67144 -1.25153 2.26141 5.74805