Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 39 40 41 42 Cl S O O O O O O O N 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 H H 1 2 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 419.6930999999998 AuxInfo=1/0/N:19,27,28,25,26,23,24,17,18,16,20,22,21,1,14,15,13,12,11,10,6,7,3,4,8,9,5,2/E:(2,3)(6,7)(15,16)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,21.1,22.1,23.1,24.1/rA:43ClSO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2;s10;;;;s2s10;s16;s1s12s17;s10;s5s6s17;s7s11s13;s13s14s15;s8s14;s9s15;s5;s23s24;s8;s9;s11;s19;s19;s19;s13;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1541 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 224 Dim 1100 ENuc 3266.5609085728 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 2.443e-05 Time for diagonalization 0.349 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.268 sec Total time needed 0.621 sec 17 16 8 8 8 8 8 8 8 7 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 1 1 419.6930999999998 AuxInfo=1/0/N:19,27,28,25,26,23,24,17,18,16,20,22,21,1,14,15,13,12,11,10,6,7,3,4,8,9,5,2/E:(2,3)(6,7)(15,16)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,21.1,22.1,23.1,24.1/rA:43ClSO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2;s10;;;;s2s10;s16;s1s12s17;s10;s5s6s17;s7s11s13;s13s14s15;s8s14;s9s15;s5;s23s24;s8;s9;s11;s19;s19;s19;s13;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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" 419.6930999999998 AuxInfo=1/0/N:19,27,28,25,26,23,24,17,18,16,20,22,21,1,14,15,13,12,11,10,6,7,3,4,8,9,5,2/E:(2,3)(6,7)(15,16)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,21.1,22.1,23.1,24.1/rA:43ClSO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2;s10;;;;s2s10;s16;s1s12s17;s10;s5s6s17;s7s11s13;s13s14s15;s8s14;s9s15;s5;s23s24;s8;s9;s11;s19;s19;s19;s13;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 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! ( 0.4s) GEPOL surface points 1501 GEPOL Volume 2800.3083 GEPOL Surface-area 1342.1470 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -2218.08392832 3266.56090857 -5484.64483690 -9542.77766243 4058.13282553 -0.03692191 -4429.32739718 2211.24346885 2.00309349 112.000094945102 112.000094945102 224.000189890204 -164.127085715870 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 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.7279 -2427.0960 -525.0891 -524.9424 -524.8448 -524.0413 -524.0217 -523.4038 -523.2895 -395.8199 -394.0711 -394.0612 -393.8645 -392.9053 -392.6695 -284.3074 -283.8492 -283.4267 -283.0593 -282.9763 -282.4274 -282.2292 -281.0874 -281.0608 -280.9202 -280.9025 -280.6567 -279.8257 -261.0247 -224.6780 -199.8715 -199.6247 -199.6139 -169.0393 -168.9888 -168.9457 -34.6207 -34.0307 -33.4832 -33.3327 -33.2975 -32.9721 -31.4775 -31.4161 -31.2341 -29.3784 -28.7176 -28.0721 -27.8763 -26.3349 -25.9657 -25.1964 -23.8443 -23.5446 -23.0224 -22.5144 -22.3108 -21.9112 -21.0898 -20.5549 -20.1908 -19.2057 -18.9954 -18.8965 -18.5843 -18.3488 -17.7677 -17.3609 -17.0734 -17.0333 -16.7993 -16.7797 -16.4765 -16.3995 -16.3611 -16.0670 -16.0351 -15.9467 -15.8841 -15.7335 -15.3405 -15.1343 -14.7665 -14.7321 -14.5027 -14.3776 -14.1115 -13.8646 -13.7190 -13.2935 -13.0324 -12.9014 -12.8653 -12.7161 -12.6533 -12.5554 -12.5071 -12.4516 -12.1172 -11.9018 -11.7082 -11.6213 -11.3321 -11.2801 -11.1017 -10.8768 -10.8341 -10.5256 -10.4238 -10.2022 -9.6656 -9.0218 0.3345 0.9970 1.5289 1.7862 2.7649 2.9097 3.0564 3.5135 3.6102 3.8088 3.8633 4.1318 4.2378 4.3513 4.3965 4.4511 4.7452 4.8305 4.8684 4.9373 5.0519 5.1971 5.4436 5.4944 5.5548 5.6482 5.6936 5.7860 5.8392 6.0018 6.1363 6.1601 6.2730 6.4562 6.7925 6.8637 7.0480 7.1953 7.3279 7.4576 7.6660 7.7421 7.9111 7.9995 8.1221 8.2052 8.3674 8.5770 8.6922 8.7801 8.8280 8.9069 9.0656 9.1171 9.2595 9.3482 9.4447 9.5893 9.7531 9.8909 10.0833 10.1788 10.3348 10.4309 10.5100 10.5969 10.7934 10.8119 11.0365 11.1750 11.2915 11.3413 11.4563 11.5727 11.6148 11.7258 11.8227 12.0617 12.1113 12.1836 12.2344 12.3284 12.5055 12.6245 12.6783 12.7237 12.8243 12.9317 13.0438 13.2465 13.2598 13.3617 13.4211 13.5864 13.6327 13.7147 13.8447 13.9295 14.1123 14.1542 14.1869 14.2294 14.3606 14.4422 14.4957 14.5140 14.6322 14.8264 14.8511 15.0299 15.0650 15.1136 15.1843 15.5843 15.7708 15.8082 15.8987 16.0127 16.1607 16.2734 16.4279 16.5246 16.6211 16.8008 16.8615 16.9266 17.0452 17.1349 17.3548 17.5416 17.7305 17.7907 17.8649 18.1202 18.3167 18.4833 18.5221 18.6703 18.7851 19.0189 19.1003 19.2011 19.2674 19.3415 19.3600 19.4848 19.5041 19.8433 19.8945 19.9854 20.1612 20.2080 20.4135 20.5033 20.7367 20.8478 20.9394 21.0406 21.1678 21.2422 21.3345 21.6175 21.7593 21.8074 22.0687 22.0856 22.2401 22.5082 22.5426 22.7716 22.9058 22.9794 23.0921 23.1795 23.4581 23.6335 23.7579 23.8072 24.0866 24.2811 24.3515 24.5431 24.6880 24.7687 24.9690 25.0432 25.1741 25.4762 25.5464 25.8497 25.9242 26.2936 26.3610 26.5173 26.6551 26.8222 27.0196 27.0850 27.2183 27.2938 27.4240 27.5113 27.7448 27.8748 27.9680 28.0310 28.2075 28.2194 28.2678 28.7203 28.8607 28.9427 29.0142 29.3585 29.4811 29.7221 29.9157 29.9785 30.1840 30.2459 30.4019 30.7531 30.8538 31.0286 31.1000 31.4077 31.4229 31.6333 31.8187 31.9230 32.0587 32.2019 32.2538 32.3971 32.4101 32.6679 32.7175 33.0329 33.1448 33.2289 33.4707 33.5706 33.5987 33.8213 34.0557 34.3958 34.5435 34.7279 34.7716 34.9498 35.0306 35.4169 35.5646 35.6314 35.8098 36.0703 36.1435 36.6417 36.9358 37.1261 37.3774 37.5381 37.5876 37.8154 38.1245 38.2389 38.4000 38.5035 38.5939 38.7782 39.0031 39.1662 39.4235 39.5333 39.8267 39.9391 40.2022 40.3572 40.3981 40.5320 40.8384 40.8779 40.9759 40.9925 41.1699 41.4452 41.5911 41.7831 41.8263 41.9880 42.1332 42.1990 42.3275 42.4508 42.6029 42.6637 42.7328 42.8993 43.1659 43.2261 43.5266 43.7728 43.7945 43.9185 44.0200 44.1865 44.2659 44.3632 44.5574 44.6504 44.9941 45.1108 45.2159 45.3668 45.5947 45.7936 46.0683 46.2013 46.3935 46.5553 46.6330 46.8985 47.0794 47.1251 47.3545 47.4854 47.8470 47.9602 48.0601 48.3956 48.5026 48.5197 48.7061 48.8373 49.2642 49.2786 49.5664 49.7567 49.8656 50.0056 50.0431 50.2958 50.5229 50.6057 51.0507 51.2592 51.4125 51.5502 51.7411 51.8457 52.0522 52.3170 52.5011 52.6474 52.8005 52.8639 53.2054 53.3283 53.4432 53.5341 53.7027 53.8431 54.0580 54.1120 54.3879 54.7216 54.7801 55.1860 55.3871 55.5027 55.6548 55.9540 56.1369 56.4936 56.7076 57.0846 57.1944 57.2834 57.5332 57.6275 57.7913 57.8603 58.0329 58.3827 58.6398 58.9263 59.1613 59.2701 59.5067 59.6993 60.0487 60.1647 60.3198 60.4604 60.6309 61.2927 61.4704 61.6054 61.9441 62.1371 62.2544 62.4130 62.5635 62.9819 63.0413 63.3153 63.5783 63.6053 63.9250 64.1845 64.2738 64.5032 64.5828 64.8319 64.8624 65.3007 65.5214 65.6359 65.8240 66.0653 66.3038 66.5814 66.7480 66.8184 67.2694 67.3558 67.6174 67.6541 67.9613 67.9899 68.1508 68.4849 68.6155 68.7016 69.1657 69.3378 69.4702 69.6491 69.8474 70.3319 70.4130 70.6747 71.1811 71.2500 71.3927 71.9023 71.9526 72.2308 72.3209 72.4816 72.5891 72.8275 73.6399 73.7695 73.8161 73.9954 74.4314 74.8794 75.2479 75.4561 75.7110 76.0805 76.1697 76.2928 76.3929 76.6282 77.1315 77.2463 77.3860 77.7891 77.8963 77.9637 78.1180 78.3550 78.4653 78.5963 78.7056 78.8350 78.8913 78.9857 79.1136 79.2030 79.3277 79.6676 79.7818 80.1111 80.1349 80.2661 80.3699 80.4290 80.7793 80.8963 81.1834 81.3025 81.4548 81.6894 81.8654 82.1617 82.3191 82.3690 82.5135 82.7598 82.8469 82.9611 83.0790 83.1953 83.2130 83.5150 83.6492 83.7336 83.8656 83.9016 83.9914 84.0814 84.2102 84.3284 84.5375 84.6942 84.8458 84.8883 85.0675 85.2903 85.4046 85.7372 86.0300 86.1622 86.2326 86.4229 86.4494 86.5319 86.7242 86.8584 86.9806 87.1861 87.2324 87.2982 87.4831 87.6498 87.9577 87.9694 87.9957 88.0963 88.1728 88.4339 88.5309 88.7687 89.0543 89.4241 89.4840 89.6991 89.9399 90.0611 90.4108 90.4571 90.7378 90.7966 91.1207 91.3663 91.5338 91.7713 91.8719 92.0225 92.1303 92.3364 92.4332 92.4845 92.7418 92.8706 92.9129 93.0633 93.1038 93.1858 93.4692 93.4874 93.6641 93.8842 94.1110 94.3278 94.4145 94.4997 94.7036 94.8660 95.0554 95.1287 95.2919 95.3464 95.5699 95.6812 95.7834 96.0502 96.1506 96.3243 96.5301 96.7021 96.8142 96.9508 97.0719 97.3287 97.4544 97.5294 97.7147 97.7615 97.8908 97.9688 98.2642 98.4672 98.4903 98.8847 98.9469 99.1782 99.3890 99.4894 99.6833 100.0226 100.1195 100.5961 100.6606 101.0697 101.2616 101.3543 101.7392 102.0793 102.4064 102.5503 102.7196 102.8816 103.2389 103.3093 103.5371 103.7188 103.8913 104.0791 104.2621 104.5486 104.6366 104.6573 104.8731 105.0756 105.4651 105.7725 105.8699 106.4609 106.5239 106.5643 106.6573 106.8927 107.0938 107.3288 107.4472 107.6990 107.8537 108.1607 108.3020 108.6585 109.0378 109.1601 109.2319 109.4717 109.9008 110.1891 110.3129 110.5285 110.5809 110.8444 111.0214 111.2205 111.4403 111.7409 111.8236 112.1233 112.2858 112.4907 112.7918 112.8754 113.0576 113.3057 113.4933 113.8864 114.0848 114.2124 114.2941 114.3354 114.5023 114.6938 114.8460 115.0799 115.2631 115.4321 115.4950 115.8364 116.0266 116.1544 116.7026 116.7288 116.8511 117.1971 117.4403 117.5947 117.7433 118.0304 118.3141 118.3754 118.4233 119.2295 119.2772 119.4943 119.8142 120.0026 120.1244 120.2463 120.6810 121.0238 121.1513 121.6489 122.1360 122.6542 122.8021 123.0356 123.3494 123.7420 124.0996 124.4892 124.6359 125.0431 125.3197 125.6113 125.7542 126.2083 126.3831 126.5506 126.7051 126.9704 127.2594 127.7534 128.0465 128.5787 128.6569 128.7657 129.0363 129.3482 129.9578 129.9684 130.1050 130.3829 130.6062 130.8418 131.2450 131.4762 132.4421 132.7035 132.7880 133.1234 133.4842 133.5637 133.6033 133.9162 134.2818 135.0062 135.3231 135.3503 135.5629 135.7143 135.8574 136.6704 136.8492 137.0861 137.4672 137.8548 138.1841 138.5856 138.7494 138.8938 139.1223 139.5429 139.7307 139.8653 140.0054 140.1358 140.2166 140.4686 140.8583 141.0839 141.2147 141.3163 141.4553 141.6858 141.7816 141.8389 141.9774 142.0847 142.2622 142.2950 142.5582 142.6511 142.7621 142.9648 143.1302 143.2431 143.4996 143.6188 143.7368 143.7769 143.8807 144.1101 144.2831 144.3831 144.4824 144.6417 144.7932 145.0261 145.1077 145.8393 146.1494 146.2490 146.3279 146.3475 146.4448 146.7130 146.8838 147.1417 147.1773 147.4587 147.5344 147.8088 147.8953 148.0476 148.3281 148.6082 148.8804 149.1548 149.2835 149.6975 150.0676 150.1092 150.3764 150.6189 151.0245 151.0687 151.5244 152.0369 152.3842 152.5160 152.6721 152.8848 152.9884 153.1914 153.5496 153.7984 153.9421 154.3553 154.5583 154.7499 154.9708 155.0451 155.1732 155.2292 155.3459 155.7430 155.8807 156.0167 156.2590 156.4274 156.8706 157.6804 157.8468 158.3457 158.6898 158.7492 159.7637 160.2138 160.8536 160.9527 161.2601 161.3697 162.4017 163.4684 163.6296 163.9228 164.7615 164.9244 165.5287 166.5071 166.9701 167.3941 168.2585 168.2855 168.5472 168.5722 170.4656 170.9015 171.2036 172.1569 172.4953 172.7711 173.1703 173.6619 174.3815 175.2945 175.8317 176.3296 176.3992 176.5969 176.8559 177.6257 178.3871 179.2386 179.5219 180.2612 181.7816 181.9784 183.4487 184.8134 184.9271 185.0918 185.7070 185.7785 186.4284 186.9211 187.0166 187.3527 187.7968 187.8839 188.3604 188.4943 188.9408 190.0575 190.9639 190.9964 191.4897 191.6866 191.8322 192.5638 193.2037 194.6895 195.5307 196.0074 196.4619 197.0000 198.3661 201.0103 201.0566 201.3651 204.2717 205.7050 206.0220 206.5029 207.1571 213.8666 216.8616 221.4387 222.5301 223.4309 226.3906 229.2743 260.7353 264.3503 276.4185 294.6530 296.8225 312.2135 618.4322 620.8700 630.0797 632.9497 635.2935 638.5460 641.5828 642.1382 643.9169 645.2610 646.1218 646.5195 648.3733 648.6290 713.4368 880.9000 888.0149 893.1039 895.1014 899.4199 906.7728 1192.5234 1197.6988 1199.3930 1200.4292 1206.7054 1207.9893 1209.8015 -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 41 42 Cl S O O O O O O O N 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 H H -0.023397 0.870936 -0.478379 -0.483955 -0.268140 -0.418847 -0.460551 -0.287449 -0.289389 0.189262 -0.182567 -0.282629 -0.132804 -0.428929 -0.423370 -0.075127 -0.075034 0.076196 -0.153079 0.417506 0.379911 0.375612 0.406832 0.412113 -0.129104 -0.313335 -0.112864 -0.116323 0.199074 0.118678 0.131047 0.131880 0.191687 0.133782 0.134856 0.105459 0.145607 0.123239 0.089388 0.141709 0.132201 0.114189 0.114110 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 Cl S O O O O O O O N 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 H H 17.0234 15.1291 8.4784 8.4840 8.2681 8.4188 8.4606 8.2874 8.2894 6.8107 7.1826 7.2826 7.1328 7.4289 7.4234 6.0751 6.0750 5.9238 6.1531 5.5825 5.6201 5.6244 5.5932 5.5879 6.1291 6.3133 6.1129 6.1163 0.8009 0.8813 0.8690 0.8681 0.8083 0.8662 0.8651 0.8945 0.8544 0.8768 0.9106 0.8583 0.8678 0.8858 0.8859 17.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 1.0000 1.0000 -0.0234 0.8709 -0.4784 -0.4840 -0.2681 -0.4188 -0.4606 -0.2874 -0.2894 0.1893 -0.1826 -0.2826 -0.1328 -0.4289 -0.4234 -0.0751 -0.0750 0.0762 -0.1531 0.4175 0.3799 0.3756 0.4068 0.4121 -0.1291 -0.3133 -0.1129 -0.1163 0.1991 0.1187 0.1310 0.1319 0.1917 0.1338 0.1349 0.1055 0.1456 0.1232 0.0894 0.1417 0.1322 0.1142 0.1141 1.2934 5.8869 2.0249 2.0103 2.1228 2.0873 2.0572 2.1337 2.1361 3.3802 3.0844 2.8717 3.1901 2.9447 2.9715 4.0450 3.7200 4.3006 3.8453 4.1937 4.3874 4.2367 3.9841 4.0325 3.8468 3.9415 3.8523 3.8481 1.0808 1.0078 1.0009 0.9924 1.0172 0.9987 0.9876 0.9999 1.0160 0.9905 0.9833 0.9968 0.9934 0.9954 0.9954 1.2934 5.8869 2.0249 2.0103 2.1228 2.0873 2.0572 2.1337 2.1361 3.3802 3.0844 2.8717 3.1901 2.9447 2.9715 4.0450 3.7200 4.3006 3.8453 4.1937 4.3874 4.2367 3.9841 4.0325 3.8468 3.9415 3.8523 3.8481 1.0808 1.0078 1.0009 0.9924 1.0172 0.9987 0.9876 0.9999 1.0160 0.9905 0.9833 0.9968 0.9934 0.9954 0.9954 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.2432 1.8809 1.8717 1.0240 0.9170 1.2209 0.8580 1.9392 1.9400 1.1943 0.8710 1.2030 0.8681 1.0790 1.3303 0.8796 1.1394 0.8767 0.1391 1.5847 1.1596 1.1100 0.9318 1.4248 1.2748 0.1219 1.5146 1.3303 1.4127 1.3271 0.9604 0.9727 0.9699 0.9673 1.4078 1.3735 0.9790 0.9791 0.9815 0.9763 0.9815 0.9744 0.9830 0.9814 0.9780 0.9782 0 17 1 2 1 3 1 10 1 15 4 19 4 24 5 19 6 20 7 22 7 26 8 23 8 27 9 11 9 15 9 18 10 20 10 28 11 15 11 17 12 20 12 21 12 32 13 21 13 22 13 28 14 21 14 23 15 16 16 17 16 19 18 29 18 30 18 31 22 25 23 25 24 33 24 34 24 35 25 36 26 37 26 38 26 39 27 40 27 41 27 42 -0.026440005 -2218.110368329316 -26.56259 22.82375 -3.73883 6.05584 -6.29379 -0.23794 -3.94982 3.51969 -0.43013 3.77101 9.58514