Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 Cl F F F F F F O N N 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 1 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 385.6274191999998 AuxInfo=1/0/N:24,25,20,21,11,12,19,22,18,14,16,17,13,15,26,23,1,5,6,7,2,3,4,9,10,8/E:(18,19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,25.2,26.1/rA:37nClFFFFFFO1NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;;;;;;;s9s11;s10s11;;s8s9s14;s14;s1s13;;s17s18;s14;s16;s10s18;s2s3s4s16;s20;s21s24;s5s6s7s18;s11;s11;s12;s12;s9;s19;s20;s21;s22;s24;s25;/rC:-3.1589,-2.6844,1.98;4.4861,-1.0653,-1.3603;6.0728,.3448,-1.0557;5.4315,-.8969,.5696;-5.7124,1.6509,.5849;-4.1924,2.8856,-.309;-5.3792,1.5871,-1.5397;2.5776,-1.7627,.7571;1.111,-1.0351,-.8058;-1.6896,-.3692,-.8517;-.7561,-2.3996,.1099;.3485,-2.2557,-.9266;-1.8301,-1.3565,.0249;2.6475,.5321,.1221;2.1227,-.874,.0532;3.9917,.8547,-.0843;-2.9632,-1.4046,.8405;-3.7574,.587,-.1733;-3.9406,-.434,.7446;1.7541,1.5402,.4653;4.4157,2.1693,.0607;-2.6112,.5732,-.9531;4.9917,-.1937,-.4789;2.1835,2.8497,.619;3.5162,3.1634,.4171;-4.7646,1.6769,-.3536;-1.2061,-3.3897,-.0064;-.3252,-2.3932,1.1157;1.0215,-3.1077,-.8371;-.0676,-2.2868,-1.9325;.7686,-.2355,-1.3137;-4.8157,-.4831,1.3782;.7114,1.3001,.6328;5.4493,2.4387,-.1063;-2.4215,1.3456,-1.6899;1.4751,3.6194,.8949;3.8626,4.1817,.5295; 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 1397 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 971 ENuc 2511.7016433648 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 5.406e-06 Time for diagonalization 0.370 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.248 sec Total time needed 0.622 sec 17 9 9 9 9 9 9 8 7 7 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 1 385.6274191999998 AuxInfo=1/0/N:24,25,20,21,11,12,19,22,18,14,16,17,13,15,26,23,1,5,6,7,2,3,4,9,10,8/E:(18,19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,25.2,26.1/rA:37nClFFFFFFO1NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;;;;;;;s9s11;s10s11;;s8s9s14;s14;s1s13;;s17s18;s14;s16;s10s18;s2s3s4s16;s20;s21s24;s5s6s7s18;s11;s11;s12;s12;s9;s19;s20;s21;s22;s24;s25;/rC:-3.1589,-2.6844,1.98;4.4861,-1.0653,-1.3603;6.0728,.3448,-1.0557;5.4315,-.8969,.5696;-5.7124,1.6509,.5849;-4.1924,2.8856,-.309;-5.3792,1.5871,-1.5397;2.5776,-1.7627,.7571;1.111,-1.0351,-.8058;-1.6896,-.3692,-.8517;-.7561,-2.3996,.1099;.3485,-2.2557,-.9266;-1.8301,-1.3565,.0249;2.6475,.5321,.1221;2.1227,-.874,.0532;3.9917,.8547,-.0843;-2.9632,-1.4046,.8405;-3.7574,.587,-.1733;-3.9406,-.434,.7446;1.7541,1.5402,.4653;4.4157,2.1693,.0607;-2.6112,.5732,-.9531;4.9917,-.1937,-.4789;2.1835,2.8497,.619;3.5162,3.1634,.4171;-4.7646,1.6769,-.3536;-1.2061,-3.3897,-.0064;-.3252,-2.3932,1.1157;1.0215,-3.1078,-.8371;-.0676,-2.2868,-1.9325;.7686,-.2355,-1.3137;-4.8157,-.4831,1.3782;.7114,1.3001,.6328;5.4493,2.4387,-.1063;-2.4215,1.3456,-1.6899;1.4751,3.6194,.8949;3.8626,4.1817,.5295; 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" 385.6274191999998 AuxInfo=1/0/N:24,25,20,21,11,12,19,22,18,14,16,17,13,15,26,23,1,5,6,7,2,3,4,9,10,8/E:(18,19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,25.2,26.1/rA:37nClFFFFFFO1NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;;;;;;;s9s11;s10s11;;s8s9s14;s14;s1s13;;s17s18;s14;s16;s10s18;s2s3s4s16;s20;s21s24;s5s6s7s18;s11;s11;s12;s12;s9;s19;s20;s21;s22;s24;s25;/rC:-3.1589,-2.6844,1.98;4.4861,-1.0653,-1.3603;6.0728,.3448,-1.0557;5.4315,-.8969,.5696;-5.7124,1.6509,.5849;-4.1924,2.8856,-.309;-5.3792,1.5871,-1.5397;2.5776,-1.7627,.7571;1.111,-1.0351,-.8058;-1.6896,-.3692,-.8517;-.7561,-2.3996,.1099;.3485,-2.2557,-.9266;-1.8301,-1.3565,.0249;2.6475,.5321,.1221;2.1227,-.874,.0532;3.9917,.8547,-.0843;-2.9632,-1.4046,.8405;-3.7574,.587,-.1733;-3.9406,-.434,.7446;1.7541,1.5402,.4653;4.4157,2.1693,.0607;-2.6112,.5732,-.9531;4.9917,-.1937,-.4789;2.1835,2.8497,.619;3.5162,3.1634,.4171;-4.7646,1.6769,-.3536;-1.2061,-3.3897,-.0064;-.3252,-2.3932,1.1157;1.0215,-3.1077,-.8371;-.0676,-2.2868,-1.9325;.7686,-.2355,-1.3137;-4.8157,-.4831,1.3782;.7114,1.3001,.6328;5.4493,2.4387,-.1063;-2.4215,1.3456,-1.6899;1.4751,3.6194,.8949;3.8626,4.1817,.5295; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.6280 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! ( 0.2s) GEPOL surface points 1362 GEPOL Volume 2529.9897 GEPOL Surface-area 1297.3101 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -1860.57402892 2511.70164336 -4372.27567229 -7556.56624462 3184.29057233 -0.02843937 -3715.38907083 1854.81504191 2.00310488 99.999996129248 99.999996129248 199.999992258495 -144.351682256734 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6476 -675.6391 -675.5551 -675.5269 -675.4035 -675.3962 -675.3083 -522.6259 -393.1622 -392.9423 -286.8380 -286.6230 -282.7167 -281.8800 -281.5630 -281.2462 -280.9122 -280.8385 -280.7223 -280.6113 -280.5612 -280.2335 -280.1667 -280.0887 -280.0406 -279.8873 -260.9455 -199.7838 -199.5508 -199.5386 -39.4440 -39.2416 -36.9447 -36.8405 -36.7128 -36.6529 -31.8000 -29.9101 -28.6164 -27.5288 -27.3515 -26.2163 -24.8757 -24.8014 -24.3228 -23.8254 -22.7342 -22.3919 -21.5896 -20.7465 -20.6086 -20.3026 -20.0052 -19.4134 -19.3783 -19.2244 -19.1061 -18.8407 -18.7623 -18.6763 -17.4028 -17.2092 -16.6735 -16.3004 -16.0725 -16.0263 -15.9230 -15.8823 -15.7975 -15.6693 -15.3405 -15.2401 -15.0837 -14.9039 -14.8256 -14.7822 -14.6500 -14.5567 -14.4171 -14.2977 -14.1873 -14.1060 -13.9776 -13.8544 -13.5267 -13.4135 -13.1104 -12.9859 -12.7528 -12.6243 -12.4014 -12.2849 -11.6665 -10.7659 -10.3822 -10.1851 -9.8650 -9.6502 -9.5723 -9.4958 0.6602 0.7733 0.8325 1.2365 2.9517 3.0113 3.3254 3.8806 3.9759 4.3648 4.6227 4.7127 4.9277 5.0146 5.0855 5.1549 5.3777 5.5203 5.5880 5.7998 5.8405 6.0239 6.1541 6.2124 6.4706 6.5617 6.7254 6.8604 6.9078 7.2708 7.4688 7.6823 7.7196 7.7783 7.8556 7.9775 8.0777 8.3004 8.3914 8.4673 8.5542 8.6593 8.7936 8.8561 9.0596 9.1487 9.2336 9.2696 9.3793 9.4347 9.5550 9.6773 9.9533 10.1776 10.3457 10.3598 10.4512 10.5801 10.6885 10.7862 10.8647 11.0086 11.0678 11.1978 11.3584 11.5203 11.6680 11.7270 11.8194 12.0110 12.1020 12.2939 12.3648 12.5515 12.7493 12.9250 13.0380 13.1551 13.2222 13.2897 13.4552 13.5430 13.5890 13.7917 13.8596 14.0255 14.1358 14.3347 14.4541 14.5394 14.6221 14.7046 14.8613 14.9550 15.0446 15.3977 15.4723 15.6788 15.6974 15.8289 15.9772 16.2778 16.3653 16.5586 16.6157 16.7574 16.8213 17.0007 17.0963 17.1772 17.3397 17.6533 17.6997 17.8424 18.0172 18.3953 18.4773 18.5556 18.6289 18.8332 19.0631 19.2765 19.3550 19.5138 19.6431 19.7132 19.9564 20.0616 20.3399 20.4713 20.6273 20.6814 20.7214 20.9536 21.1188 21.3255 21.5199 21.6046 21.8065 21.8444 21.9653 21.9869 22.1106 22.3090 22.3184 22.4161 22.5621 22.7329 23.2600 23.3017 23.5636 23.6619 23.7187 23.7667 24.0277 24.0860 24.1742 24.1798 24.5014 24.6618 24.7562 24.8633 25.0418 25.2707 25.3614 25.5187 25.6742 25.8253 26.0587 26.2227 26.4216 26.6874 26.7635 26.8564 27.2689 27.3670 27.5557 27.6205 27.7813 27.8831 27.9973 28.3031 28.5696 28.6679 28.7307 28.7832 29.0705 29.1310 29.2050 29.3010 29.3360 29.7321 30.0908 30.1144 30.3386 30.4443 30.6769 30.9714 31.0864 31.3777 31.4859 31.6936 31.9645 32.0392 32.1505 32.4415 32.5456 32.7049 32.8366 33.2108 33.4433 33.6624 33.9736 34.1073 34.2721 34.4005 34.5699 34.6688 35.0134 35.1242 35.1835 35.4450 35.7077 36.1134 36.1280 36.3477 36.5745 36.8349 36.9966 37.3802 37.4915 37.7299 37.9793 38.3362 38.4078 38.5756 38.8208 38.9284 38.9694 39.2306 39.3532 39.4148 39.5141 39.6241 39.9115 39.9885 40.1733 40.4535 40.5644 40.6205 40.8846 41.3031 41.4366 41.5361 41.7631 41.8716 42.1812 42.3091 42.4813 42.6321 43.0220 43.3698 43.5471 43.7973 44.0848 44.3283 44.6733 44.7689 45.0576 45.1524 45.3598 45.6238 45.7327 46.0112 46.3427 46.4101 46.7214 46.9956 47.0945 47.2897 47.3315 47.4960 47.9078 47.9919 48.3650 48.4241 48.6218 48.6402 49.0411 49.2587 49.5151 49.5273 49.7927 49.9644 50.2503 50.3689 50.6903 50.8570 51.0193 51.2810 51.5214 51.6063 51.8580 52.2462 52.4347 52.8128 52.8620 52.9487 53.2983 53.4477 53.6809 53.8272 54.0565 54.3973 54.4989 54.6878 55.0713 55.1387 55.2458 55.6898 55.9316 56.1526 56.4350 56.5543 56.7207 56.8653 57.6944 57.7701 57.8597 58.2277 58.4368 58.5074 58.6399 58.7893 59.0275 59.2625 59.3769 59.4998 59.8994 59.9507 60.0816 60.3149 60.6888 60.8539 60.9537 61.1011 61.3946 61.9237 62.1393 62.2750 62.5609 62.8104 63.0577 63.3504 63.5154 63.6018 63.7433 64.1744 64.6012 64.8378 65.0253 65.0847 65.2408 65.5555 65.6247 65.7019 66.0469 66.1522 66.6259 66.8491 67.0293 67.2487 67.4886 67.7021 67.7366 68.0973 68.3155 68.5890 68.7044 68.9834 69.2827 70.0517 70.3679 70.6181 70.8454 70.9615 71.1636 71.3530 71.4450 71.7412 72.2253 72.3634 72.6564 73.0776 73.1993 73.8120 74.3402 74.5683 74.9351 75.0610 75.3306 75.5192 75.6446 75.7138 76.1344 76.3734 76.6664 76.7564 76.9821 77.2982 77.3614 77.6983 78.0789 78.3573 78.5497 78.6329 78.8418 78.9848 79.3683 79.5490 79.6789 79.8051 79.9400 80.2959 80.3809 80.5914 80.7331 81.0730 81.1070 81.3576 81.5019 81.7087 81.7646 81.8680 82.0530 82.3011 82.4544 82.7997 82.9190 83.1389 83.2065 83.3482 83.4038 83.7734 83.8416 84.0780 84.1496 84.3737 84.3922 84.6147 84.8355 84.9488 85.0831 85.3036 85.4648 85.6430 85.8458 85.9988 86.3258 86.5593 86.7160 87.0072 87.1516 87.3011 87.4122 87.4728 87.7330 87.8450 87.9208 88.0644 88.2236 88.2904 88.5313 88.6528 88.7767 88.8144 89.0282 89.1817 89.3898 89.5155 89.6209 89.6467 89.7753 90.0403 90.1419 90.2805 90.4807 90.5132 90.8809 90.9880 91.2976 91.5427 91.5814 91.7192 91.7673 91.8194 92.0156 92.2850 92.4053 92.8388 93.0618 93.1391 93.2828 93.3931 93.4916 93.5948 93.8275 94.0459 94.2025 94.4561 94.5928 94.8434 94.9471 95.0261 95.1277 95.4407 95.5477 95.6712 95.9210 96.0430 96.1327 96.2788 96.7788 97.0425 97.1057 97.2386 97.3736 97.5202 97.6841 97.7682 98.0118 98.2259 98.3548 98.6505 98.7762 98.9869 99.2009 99.6085 99.8351 100.1393 100.5132 100.7476 101.0257 101.2991 101.5234 101.6911 102.1340 102.1785 102.5197 102.5669 103.0373 103.2197 103.2515 103.6472 103.7879 103.9895 104.1936 104.3814 104.4548 104.7236 104.9147 105.0875 105.3210 105.3947 105.6528 105.8122 106.0920 106.3756 106.6109 106.6719 106.7205 107.1047 107.3359 107.4496 107.6067 107.7253 107.9578 108.1972 108.4754 108.7807 108.9112 109.0973 109.2909 109.4434 109.4845 109.6951 110.0043 110.2145 110.3572 110.5314 110.5848 110.6861 110.9012 111.0274 111.1356 111.2132 111.3515 111.5503 111.8437 112.1020 112.2841 112.3751 112.7037 113.0130 113.3178 113.6435 113.7294 113.9844 114.1793 114.4379 114.7775 114.9602 115.1115 115.3486 115.6314 116.0090 116.2520 116.3213 116.6538 116.7589 117.1582 117.3258 117.4574 117.5774 117.6635 117.7626 118.4005 118.5450 118.5745 118.9012 118.9224 119.0422 119.5968 119.7032 120.1100 120.1161 120.5726 120.7984 120.9334 121.2216 121.3852 121.4732 121.7374 122.2738 122.3590 122.7338 123.1419 123.3632 123.9273 124.0816 124.6423 125.1254 125.1691 125.4590 126.1615 126.2828 126.4441 126.8913 127.1355 127.6422 127.8672 128.4262 128.6025 128.7597 129.6287 129.8536 129.8885 130.7882 131.5595 131.6105 132.4099 132.4819 132.6993 132.8827 133.4656 133.9324 134.0498 134.4404 134.7918 135.1053 135.4384 135.7092 135.8555 136.3702 136.9310 137.2846 137.7583 137.8823 137.9351 138.3625 139.0941 139.4306 139.7482 140.1295 140.2991 141.0337 141.2117 141.8791 142.0960 142.4927 142.9575 143.0941 143.7095 143.9294 144.3727 144.6329 144.9658 145.4658 146.2247 146.4036 146.8209 147.0797 147.2158 148.1469 148.2604 148.5232 148.8265 149.3457 149.6468 149.8427 150.3064 150.8415 150.9145 151.3341 151.6590 151.7941 151.9437 152.1964 152.9591 153.0785 154.3799 154.6240 154.9838 155.4004 155.5080 156.1003 156.5016 157.0610 157.3247 157.7219 158.0158 159.4752 160.5824 161.4948 161.8237 162.7702 163.2913 163.8208 164.8099 165.9268 166.7668 167.7957 168.9274 172.0952 173.1848 177.4442 177.8934 178.5795 179.8415 181.5137 184.0078 187.2809 187.5940 188.3877 188.4781 188.6233 188.6821 188.7254 188.8025 188.8491 188.8715 189.0350 189.0766 189.2270 189.2936 189.3068 189.3384 189.4922 189.5735 189.9919 190.3987 192.1306 192.3320 192.4900 192.8367 192.9874 193.3637 194.4235 194.9415 195.2721 195.3370 195.9812 196.6524 196.8567 199.0947 202.8518 202.9501 203.0106 203.3567 204.7843 204.9326 206.4555 206.7201 209.1756 209.5871 209.9907 210.0980 221.6233 223.5849 223.7810 227.5123 227.5727 228.1821 228.4645 228.6319 228.6875 229.5111 229.5714 232.5626 233.0242 233.1210 233.8859 235.6015 235.7299 238.6158 239.1103 240.7832 241.2054 241.3520 241.5317 244.3082 244.3904 245.8461 246.0563 246.9118 247.3006 247.3156 247.8859 249.8325 250.7912 251.5900 251.6593 294.7800 297.9535 312.7523 613.2861 618.9899 625.6318 625.7051 629.3816 632.5253 633.4543 635.0618 636.2072 636.5032 638.7669 642.0781 643.1998 645.1306 645.5892 658.3484 714.5219 893.1312 902.4680 1199.8661 1556.7393 1559.0229 1559.5074 1561.3361 1562.0631 1564.1976 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 Cl F F F F F F O N N 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 -0.068973 -0.180486 -0.181343 -0.172953 -0.176254 -0.178550 -0.177127 -0.499396 -0.180706 -0.361537 -0.106618 -0.068234 0.247958 0.044499 0.367346 -0.152511 -0.024636 -0.056399 -0.086906 -0.206392 -0.062984 -0.023131 0.530332 -0.134013 -0.167184 0.556160 0.109128 0.101847 0.107223 0.119535 0.182027 0.135987 0.157873 0.147256 0.132918 0.162742 0.163505 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 Cl F F F F F F O N N 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 17.0690 9.1805 9.1813 9.1730 9.1763 9.1785 9.1771 8.4994 7.1807 7.3615 6.1066 6.0682 5.7520 5.9555 5.6327 6.1525 6.0246 6.0564 6.0869 6.2064 6.0630 6.0231 5.4697 6.1340 6.1672 5.4438 0.8909 0.8982 0.8928 0.8805 0.8180 0.8640 0.8421 0.8527 0.8671 0.8373 0.8365 17.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0690 -0.1805 -0.1813 -0.1730 -0.1763 -0.1785 -0.1771 -0.4994 -0.1807 -0.3615 -0.1066 -0.0682 0.2480 0.0445 0.3673 -0.1525 -0.0246 -0.0564 -0.0869 -0.2064 -0.0630 -0.0231 0.5303 -0.1340 -0.1672 0.5562 0.1091 0.1018 0.1072 0.1195 0.1820 0.1360 0.1579 0.1473 0.1329 0.1627 0.1635 1.2538 1.1183 1.1178 1.1209 1.1303 1.1210 1.1173 2.0119 3.1719 2.9762 3.8426 3.8846 3.6657 3.6393 4.1258 3.8195 4.0818 3.7088 4.0648 3.9826 3.8631 4.1345 4.4722 3.9409 3.9304 4.4187 1.0118 1.0168 1.0218 1.0116 1.0177 1.0214 1.0017 1.0072 1.0124 0.9894 0.9889 1.2538 1.1183 1.1178 1.1209 1.1303 1.1210 1.1173 2.0119 3.1719 2.9762 3.8426 3.8846 3.6657 3.6393 4.1258 3.8195 4.0818 3.7088 4.0648 3.9826 3.8631 4.1345 4.4722 3.9409 3.9304 4.4187 1.0118 1.0168 1.0218 1.0116 1.0177 1.0214 1.0017 1.0072 1.0124 0.9894 0.9889 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1423 1.1184 1.1361 1.1402 1.1333 1.1315 1.1347 1.8901 0.8766 1.3366 0.9574 1.2968 1.5400 0.9006 0.9591 0.9845 0.9889 1.0130 1.0053 1.3308 0.8683 1.3514 1.4119 1.4034 1.0233 1.4824 1.3887 1.3893 0.9902 0.9548 1.4428 0.9636 1.3952 0.9771 0.9838 1.4262 0.9763 0.9790 0 16 1 22 2 22 3 22 4 25 5 25 6 25 7 14 8 11 8 14 8 30 9 12 9 21 10 11 10 12 10 26 10 27 11 28 11 29 12 16 13 14 13 15 13 19 15 20 15 22 16 18 17 18 17 21 17 25 18 31 19 23 19 32 20 24 20 33 21 34 23 24 23 35 24 36 -0.018324667 -1860.592353589951 7.76903 -9.71956 -1.95052 0.28793 1.22382 1.51175 -1.06529 0.43813 -0.62715 2.54623 6.47199