Orca 5.0.2 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 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1 2 3 3 3 3 3 4 4 4 4 4 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 6 6 6 6 6 385.6982999999998 AuxInfo=1/0/N:25,26,18,17,16,15,21,19,23,14,13,22,20,24,1,10,12,9,11,8,6,4,5,7,3,2/E:(22,23)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.2,21.1,22.1,23.1/rA:42ClSOO1O1O1ONNN2N2N2C3C3C3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s6s8s9;s1s19;s9s10s11;s10s12;s7s11s12;s23;s7;s15;s16;s8;s17;s18;s19;s19;s9;s21;s21;s25;s25;s25;s26;s26;s26;/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 functions 1454 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1052 ENuc 2951.4136552853 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.289e-06 Time for diagonalization 0.386 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.182 sec Total time needed 0.573 sec 17 16 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 385.6982999999998 AuxInfo=1/0/N:25,26,18,17,16,15,21,19,23,14,13,22,20,24,1,10,12,9,11,8,6,4,5,7,3,2/E:(22,23)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.2,21.1,22.1,23.1/rA:42ClSOO1O1O1ONNN2N2N2C3C3C3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s6s8s9;s1s19;s9s10s11;s10s12;s7s11s12;s23;s7;s15;s16;s8;s17;s18;s19;s19;s9;s21;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 385.6982999999998 AuxInfo=1/0/N:25,26,18,17,16,15,21,19,23,14,13,22,20,24,1,10,12,9,11,8,6,4,5,7,3,2/E:(22,23)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.2,21.1,22.1,23.1/rA:42ClSOO1O1O1ONNN2N2N2C3C3C3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s6s8s9;s1s19;s9s10s11;s10s12;s7s11s12;s23;s7;s15;s16;s8;s17;s18;s19;s19;s9;s21;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 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! ( 0.0s) GEPOL surface points 2365 GEPOL Volume 2549.4913 GEPOL Surface-area 1364.4988 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -2051.60843853 2951.41365529 -5003.02209381 -8685.41079443 3682.38870062 -0.06448316 -4096.79291876 2045.18448024 2.00314102 104.000116863267 104.000116863267 208.000233726534 -151.014692039074 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2764.8781 -2426.7026 -525.0303 -524.7549 -523.7446 -523.7318 -523.2903 -394.1295 -393.9223 -393.0133 -392.7056 -392.6530 -284.3209 -283.7953 -283.5741 -282.4739 -282.2680 -281.4051 -281.1893 -280.9531 -280.9064 -280.3949 -280.2033 -280.0080 -279.8399 -279.4856 -260.1492 -224.3326 -198.9800 -198.7488 -198.7472 -168.6925 -168.6056 -168.6022 -34.2608 -33.7986 -33.0360 -32.9670 -31.7071 -31.0800 -29.8309 -28.8883 -28.2658 -27.5835 -27.2536 -26.5454 -24.7589 -24.2085 -24.0547 -23.2080 -23.1008 -22.5103 -21.8732 -20.8936 -20.7502 -20.1328 -19.5322 -19.2606 -19.2178 -18.5697 -18.1709 -17.6968 -17.3264 -17.0610 -16.9110 -16.7145 -16.5460 -16.1679 -15.8605 -15.7104 -15.6491 -15.5047 -15.3960 -15.2197 -14.9917 -14.8133 -14.3719 -14.2136 -14.0848 -13.8261 -13.6722 -13.5715 -13.3795 -13.2153 -13.1764 -12.8867 -12.6324 -12.5865 -12.3358 -12.2594 -12.1580 -11.8688 -11.7215 -11.6365 -11.1487 -11.0462 -10.8252 -10.7486 -10.6600 -10.5448 -10.4367 -10.0643 -9.8414 -8.9432 0.5499 0.7899 1.1832 1.6160 2.6904 2.8905 3.1749 3.5761 3.8687 3.9491 4.0139 4.1992 4.3326 4.5481 4.5882 4.7067 4.8015 5.0411 5.1675 5.2864 5.3505 5.4690 5.5299 5.6152 5.6960 5.8207 5.9377 6.0786 6.2256 6.2370 6.3497 6.4919 6.6150 6.7879 6.8695 7.0232 7.2395 7.3800 7.5608 7.7609 7.8468 7.9513 8.1597 8.2976 8.3726 8.3908 8.5758 8.6974 8.7803 8.9353 9.0170 9.1439 9.2311 9.3936 9.5537 9.6151 9.8244 9.8618 10.0399 10.1321 10.2863 10.4464 10.5361 10.5815 10.7049 10.8659 11.0172 11.0990 11.2278 11.4324 11.6036 11.7058 11.7999 11.8717 12.0031 12.0419 12.2405 12.3448 12.4107 12.4397 12.5839 12.6547 12.7338 12.8184 12.9665 13.0335 13.1414 13.2785 13.3777 13.4191 13.5287 13.5888 13.6639 13.7121 13.8189 13.9931 14.0806 14.1875 14.3353 14.3847 14.5020 14.6124 14.7382 14.8838 14.9303 15.0086 15.1306 15.2353 15.2634 15.4900 15.5216 15.5818 15.7576 15.8539 16.0046 16.1134 16.2429 16.3495 16.4026 16.6207 16.7017 16.7912 16.8583 17.1053 17.1979 17.4038 17.4247 17.8005 17.9171 18.0084 18.0599 18.3187 18.5276 18.6026 18.7566 18.9508 19.0046 19.1929 19.2308 19.5239 19.5891 19.6380 19.8261 20.0402 20.1428 20.2539 20.4769 20.7289 20.8480 20.9725 21.1077 21.1919 21.2917 21.3548 21.5045 21.6328 21.7976 21.9472 22.1747 22.2620 22.3355 22.4500 22.5272 22.7222 22.7915 22.8643 23.1486 23.2594 23.3417 23.5741 23.6366 23.9104 23.9912 24.1551 24.2699 24.3963 24.5358 24.7202 24.9103 24.9917 25.2467 25.3182 25.6067 25.6938 25.7387 25.8897 26.3504 26.4017 26.5308 26.6967 26.9138 27.0871 27.1889 27.2623 27.3233 27.5435 27.7385 28.1089 28.2007 28.3389 28.4365 28.6151 28.6515 28.8422 28.9271 29.2539 29.3597 29.4365 29.5303 29.6943 30.0719 30.2478 30.3069 30.4669 30.5710 30.6933 31.0872 31.1210 31.3423 31.4437 31.6299 31.7754 32.0273 32.1591 32.2372 32.4065 32.4692 32.5645 32.7648 32.8311 33.1495 33.4722 33.6256 33.7528 34.0167 34.2237 34.4092 34.4650 34.5915 34.9576 35.0562 35.2537 35.3700 35.5958 35.9627 36.0844 36.2039 36.3481 36.5203 36.5928 36.7642 36.9060 37.1427 37.3241 37.6597 37.6719 37.7762 38.1726 38.4456 38.5193 38.7174 38.7987 38.9702 38.9867 39.1618 39.3496 39.5237 39.6020 39.7332 40.0523 40.2368 40.3928 40.5205 40.7304 40.8568 41.0075 41.0298 41.3710 41.5952 41.6298 41.7398 41.8178 41.9828 42.2172 42.2790 42.4751 42.6205 42.6897 42.7866 42.8832 43.0754 43.1622 43.3182 43.5228 43.6347 43.7656 43.9131 44.0435 44.1695 44.2478 44.4837 44.5523 44.8207 44.9419 45.0314 45.2858 45.4082 45.6898 45.8158 46.0085 46.1274 46.2272 46.4587 46.5559 46.6382 46.8825 47.1336 47.3136 47.4503 47.5279 47.7952 47.9952 48.0716 48.3698 48.5040 48.6042 48.7198 48.9897 49.3376 49.4943 49.6887 49.8528 50.1000 50.1642 50.3188 50.4725 50.8641 51.1829 51.2878 51.7430 51.9197 51.9913 52.1499 52.3447 52.8326 53.0122 53.1518 53.4173 53.8767 53.9804 54.2799 54.3345 54.5511 54.5807 54.9354 55.0154 55.2033 55.5519 55.9251 55.9945 56.2474 56.4695 56.5542 56.8718 56.9419 57.1017 57.3058 57.3239 57.5365 58.0210 58.1225 58.2127 58.6244 58.7402 58.7731 59.1876 59.4298 59.7310 59.8144 60.1638 60.3452 60.6876 60.8395 60.9615 61.1522 61.3350 61.3499 61.7344 61.8040 62.1191 62.1872 62.5120 62.6632 62.8573 63.1938 63.3827 63.4721 63.6940 63.9265 64.0945 64.2083 64.4580 64.6708 64.8352 65.0036 65.2236 65.2920 65.6613 65.7139 66.0182 66.2397 66.7305 66.9618 67.0555 67.3699 67.4738 67.7338 67.9473 68.0688 68.2505 68.5326 68.7563 69.2229 69.4607 69.5479 69.7112 69.8933 70.1243 70.3684 70.6390 70.7410 71.1410 71.3401 71.4186 72.1130 72.4044 72.7137 73.0350 73.1375 73.2905 73.5684 73.8284 74.1779 74.6492 74.7720 74.9863 75.3243 75.5380 75.8144 76.0613 76.1294 76.3429 76.6311 76.9537 77.0570 77.3665 77.4961 77.6785 77.9034 78.1150 78.1745 78.4711 78.5859 78.7292 78.9363 78.9940 79.3454 79.4054 79.6939 79.8407 79.9125 80.0558 80.3299 80.4850 80.7599 80.8417 80.9618 81.1100 81.3053 81.3769 81.6968 81.8613 82.0425 82.2708 82.5341 82.6261 82.7032 82.7421 82.9369 82.9577 83.2828 83.3444 83.6902 83.7468 83.9114 84.0600 84.1591 84.2227 84.3827 84.4890 84.7076 84.8699 85.0106 85.2349 85.3012 85.3958 85.6776 85.7583 85.9472 86.1280 86.1609 86.3527 86.4897 86.6433 86.6950 86.8556 87.0252 87.0995 87.2665 87.4313 87.8814 88.0002 88.0724 88.2146 88.2918 88.4944 88.5930 88.8219 88.9712 89.1342 89.2804 89.3833 89.4773 89.5257 89.7693 89.8624 90.1159 90.1972 90.2882 90.3575 90.6688 90.7684 90.9248 91.0287 91.1868 91.2953 91.6598 91.9289 92.0008 92.1712 92.3299 92.4230 92.6029 93.0122 93.1748 93.2565 93.4325 93.5604 93.6319 93.8059 93.9995 94.0618 94.3008 94.3663 94.4380 94.8276 95.0212 95.0625 95.4016 95.4690 95.4742 95.7400 96.1882 96.2585 96.5283 96.7431 96.7598 97.0323 97.3499 97.3800 97.5215 97.7611 97.8545 97.9820 98.1119 98.1501 98.3432 98.7446 98.8376 98.9563 99.1571 99.5241 99.7939 99.8278 100.1926 100.3060 100.5595 100.5841 100.9130 101.0232 101.4959 101.6409 101.8839 102.0054 102.1732 102.2177 102.4285 102.6664 103.0055 103.0354 103.4373 103.6048 103.8582 104.1463 104.3476 104.4917 104.8401 105.0173 105.2154 105.3940 105.5480 105.7450 105.8740 106.1471 106.4871 106.6628 106.7475 106.9281 107.1332 107.3950 107.4362 107.5139 107.6611 107.9478 108.0163 108.2365 108.4362 108.6403 108.7689 109.0004 109.2088 109.4208 109.7967 109.9491 109.9945 110.2940 110.4913 110.6482 110.8352 111.0156 111.1821 111.4059 111.7176 111.7949 112.0498 112.2528 112.4861 112.6843 112.7102 112.8889 113.3284 113.4691 113.6525 113.7450 114.0654 114.2218 114.4945 114.6763 115.0664 115.1917 115.4969 115.6013 115.8181 115.8989 116.1524 116.3122 116.3841 116.8861 117.0512 117.1147 117.5288 117.7458 117.9483 118.2230 118.4577 118.6239 118.7641 118.8338 119.3156 119.5213 119.6938 119.8467 120.1436 120.2397 120.3874 120.4654 120.9342 120.9714 121.2362 121.5626 122.1226 122.3186 122.4995 122.8240 123.3998 123.5981 123.6506 124.3812 124.5122 124.5874 124.9608 125.4479 125.6444 125.9047 126.4577 126.5721 126.7116 126.8513 127.0630 127.5514 128.3129 128.8616 129.0142 129.1647 129.2891 129.5942 129.6807 130.0240 130.0589 130.3040 130.5989 130.9302 131.0364 131.1734 131.2432 131.5766 131.9869 132.1115 132.6347 132.9832 133.2281 133.5004 133.7165 133.8589 134.2781 134.4147 134.5608 135.3978 135.7201 135.8439 135.9598 136.2907 136.6489 136.9058 137.0820 137.3536 137.8287 137.9314 138.4001 138.6023 138.9572 139.3553 139.6288 139.8995 140.1262 140.4600 140.7126 140.8688 141.2030 141.4495 141.5728 141.6786 141.8789 142.0246 142.1240 142.1777 142.2712 142.4282 142.5701 142.6753 142.8393 142.9945 143.0876 143.2357 143.3206 143.3986 143.5872 143.8921 144.2327 144.5109 144.7072 144.9846 145.2501 145.9965 146.0993 146.1681 146.3677 146.5296 146.6074 146.8399 147.0190 147.2374 147.4379 147.6065 147.8605 148.1684 148.4777 148.6815 149.0578 149.1195 149.4219 149.5602 149.6582 149.9289 150.1752 150.3850 150.4610 150.7375 150.7717 150.9886 151.3607 151.6743 151.7697 152.1830 152.5513 152.6034 152.8758 153.3614 153.4142 153.5436 153.8953 153.9855 154.2665 154.5160 154.9078 154.9997 155.0795 155.5433 155.7836 155.9195 156.0477 156.5964 156.7649 157.2855 157.5791 157.8685 158.3672 158.7725 159.1153 159.5815 160.3147 160.7517 161.6645 162.4740 163.7590 163.9213 164.0598 164.9423 165.3962 166.0902 166.6163 166.9182 167.5380 168.2678 168.4138 169.0384 170.8058 171.6878 172.6272 172.9034 174.4219 174.8691 174.9648 176.4898 176.8373 177.2310 178.1051 178.5986 179.2658 180.2708 181.1787 181.7358 182.9809 184.7315 184.9971 185.6578 185.7382 186.5493 187.0127 187.5569 187.7617 188.3838 188.4752 189.9771 190.7990 191.3193 191.5366 191.8859 192.0661 194.2833 194.5842 195.5691 196.7482 200.4968 200.8147 202.7786 205.5164 205.9338 207.4622 214.1599 216.2066 223.1542 223.6891 225.5784 226.4860 227.9775 259.7518 264.1527 275.4522 296.8127 298.6890 310.8244 615.2578 618.8244 630.6476 632.4382 633.6165 634.7879 635.9673 636.2696 640.1628 640.9054 643.9376 645.0601 645.5439 646.4216 655.6245 695.2896 884.8665 887.5545 891.8037 896.2533 905.8859 1191.2443 1198.4900 1200.4946 1207.9657 1214.1532 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 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.187432 0.893084 -0.317320 -0.524997 -0.516158 -0.472791 -0.273562 -0.205353 -0.134477 -0.406574 -0.420237 -0.374327 -0.173412 0.377939 -0.090930 -0.198181 -0.194199 -0.142433 -0.002863 0.364724 -0.060587 0.391657 0.338007 0.450597 -0.241718 -0.108363 0.154472 0.140784 0.229149 0.164709 0.166419 0.113744 0.130445 0.196275 0.128794 0.137876 0.098483 0.116682 0.102685 0.142481 0.073275 0.133633 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 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 17.1874 15.1069 8.3173 8.5250 8.5162 8.4728 8.2736 7.2054 7.1345 7.4066 7.4202 7.3743 6.1734 5.6221 6.0909 6.1982 6.1942 6.1424 6.0029 5.6353 6.0606 5.6083 5.6620 5.5494 6.2417 6.1084 0.8455 0.8592 0.7709 0.8353 0.8336 0.8863 0.8696 0.8037 0.8712 0.8621 0.9015 0.8833 0.8973 0.8575 0.9267 0.8664 17.0000 16.0000 8.0000 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 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1874 0.8931 -0.3173 -0.5250 -0.5162 -0.4728 -0.2736 -0.2054 -0.1345 -0.4066 -0.4202 -0.3743 -0.1734 0.3779 -0.0909 -0.1982 -0.1942 -0.1424 -0.0029 0.3647 -0.0606 0.3917 0.3380 0.4506 -0.2417 -0.1084 0.1545 0.1408 0.2291 0.1647 0.1664 0.1137 0.1304 0.1963 0.1288 0.1379 0.0985 0.1167 0.1027 0.1425 0.0733 0.1336 1.0921 5.8031 2.0741 1.9563 1.9748 2.0340 2.1295 3.0778 3.2052 3.0107 2.9372 3.0012 3.7757 3.8217 3.9484 3.8956 3.9468 3.9251 3.8659 4.4127 3.9723 4.2242 3.9451 4.2421 3.9333 3.8353 1.0133 1.0120 1.0522 0.9883 0.9864 1.0087 1.0013 1.0154 1.0063 1.0054 1.0149 0.9987 1.0098 0.9940 1.0116 0.9949 1.0921 5.8031 2.0741 1.9563 1.9748 2.0340 2.1295 3.0778 3.2052 3.0107 2.9372 3.0012 3.7757 3.8217 3.9484 3.8956 3.9468 3.9251 3.8659 4.4127 3.9723 4.2242 3.9451 4.2421 3.9333 3.8353 1.0133 1.0120 1.0522 0.9883 0.9864 1.0087 1.0013 1.0154 1.0063 1.0054 1.0149 0.9987 1.0098 0.9940 1.0116 0.9949 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0095 1.8318 1.8493 0.9897 0.9539 1.1092 0.8773 1.9495 1.2680 0.8663 1.1688 0.8791 1.1355 1.1522 0.9286 1.4859 1.4237 1.3957 1.3458 0.1032 1.4575 1.4705 1.2836 1.3747 1.3330 1.4508 0.9554 1.4182 0.9807 1.4086 0.9856 0.9727 0.9751 0.9766 0.9798 0.9842 0.9827 0.9387 0.9987 0.9582 0.9894 0.9817 0.9780 0.9820 0 20 1 3 1 4 1 7 1 12 2 13 2 18 5 19 6 23 6 25 7 19 7 28 8 19 8 21 8 33 9 21 9 22 10 21 10 23 10 28 11 22 11 23 12 13 12 14 13 15 14 16 14 26 15 17 15 27 16 17 16 29 17 30 18 20 18 31 18 32 20 34 20 35 22 24 24 36 24 37 24 38 25 39 25 40 25 41 -0.026609937 -2051.635048462459 5.46222 -4.37333 1.08889 -4.26344 2.14372 -2.11972 12.40899 -8.74132 3.66767 4.37387 11.11748