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 2912.8753545622 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 6.411e-06 Time for diagonalization 0.391 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.191 sec Total time needed 0.586 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 "1-OCTANOL" 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 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 2337 GEPOL Volume 2545.0786 GEPOL Surface-area 1332.3620 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -2051.61365257 2912.87535456 -4964.48900714 -8609.50514402 3645.01613689 -0.04861791 -4096.82497226 2045.21131969 2.00313040 104.000073838184 104.000073838184 208.000147676367 -151.018811655281 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 -2764.9307 -2426.5829 -525.0072 -524.7486 -523.6129 -523.6107 -523.1403 -394.0758 -393.8542 -392.9412 -392.6567 -392.6132 -284.2178 -283.7489 -283.5234 -282.4415 -282.2073 -281.4619 -281.2871 -280.9937 -280.8194 -280.3601 -280.2129 -279.9983 -279.8283 -279.5096 -260.2023 -224.2103 -199.0323 -198.8026 -198.8000 -168.5728 -168.4840 -168.4780 -34.1561 -33.7828 -33.0873 -32.8591 -31.6622 -30.9745 -29.7686 -28.7921 -28.2116 -27.5347 -27.2513 -26.6063 -24.7523 -24.2251 -24.0258 -23.2201 -23.0983 -22.4804 -21.8385 -20.8149 -20.7505 -20.1162 -19.3356 -19.2427 -19.2200 -18.5976 -18.2920 -17.7510 -17.2746 -16.9792 -16.8651 -16.6774 -16.5125 -16.3354 -16.0028 -15.6613 -15.5633 -15.3100 -15.2162 -15.0484 -14.9805 -14.5963 -14.3935 -14.3168 -14.2530 -14.0330 -13.5446 -13.3835 -13.3249 -13.2311 -13.1403 -12.9608 -12.7415 -12.6017 -12.4078 -12.1979 -11.8577 -11.7374 -11.6507 -11.4791 -11.1334 -10.9788 -10.8699 -10.8559 -10.5536 -10.4817 -10.3951 -10.0194 -9.7850 -8.9284 0.5866 0.8486 1.2102 1.6908 2.6941 2.9442 3.2455 3.5502 3.6987 3.8441 3.9777 4.2075 4.2824 4.4450 4.6269 4.7759 4.9012 5.0318 5.1434 5.2367 5.3186 5.4803 5.5401 5.5722 5.6870 5.7424 5.8407 5.9525 6.1136 6.2287 6.3446 6.5374 6.5586 6.5983 6.7851 6.9564 7.2754 7.3775 7.4687 7.7450 7.7886 7.9429 8.0077 8.1161 8.1722 8.3742 8.4109 8.6134 8.7082 8.9073 8.9638 9.1608 9.2072 9.3326 9.4398 9.4918 9.7694 9.8044 9.9619 10.0478 10.2015 10.2267 10.3585 10.5182 10.5758 10.7446 10.8315 11.1419 11.3358 11.4198 11.4878 11.6400 11.7747 11.8388 11.8759 11.9688 12.1278 12.2603 12.3990 12.4706 12.6093 12.7072 12.7736 12.8109 12.8726 12.9619 13.1230 13.1731 13.3155 13.3533 13.3959 13.5650 13.7374 13.7728 13.8828 13.9540 14.0548 14.1119 14.2403 14.3199 14.4060 14.5202 14.6037 14.7076 14.7973 14.9349 15.0264 15.0897 15.1644 15.2862 15.3533 15.4559 15.7420 15.8515 15.9394 15.9952 16.1144 16.1787 16.2959 16.3587 16.4139 16.5827 16.9472 16.9748 17.0592 17.2850 17.4912 17.5082 17.7918 17.8073 18.0987 18.2970 18.3502 18.6909 18.7881 18.9094 19.0265 19.1503 19.4547 19.5258 19.5668 19.6531 19.8151 19.8626 20.0195 20.1156 20.2608 20.4768 20.6146 20.7699 20.9260 21.0136 21.0957 21.3292 21.4123 21.5185 21.5850 21.6956 21.9072 22.1100 22.2367 22.3039 22.4221 22.6575 22.7593 22.8545 22.9025 23.0820 23.2109 23.3051 23.4495 23.6837 23.8428 23.9310 24.0875 24.3292 24.4521 24.5201 24.6846 24.7599 25.0672 25.4130 25.4282 25.6343 25.8071 25.9114 26.0315 26.1837 26.3887 26.6980 26.8407 26.9288 27.2208 27.2506 27.3810 27.4493 27.7360 27.8354 28.0069 28.1409 28.2172 28.3439 28.4894 28.7057 28.8633 29.0022 29.1994 29.3957 29.4966 29.6326 29.8050 29.9420 29.9770 30.2073 30.3494 30.5886 30.6595 30.8715 31.1296 31.2076 31.3820 31.4760 31.5146 31.8873 31.9386 31.9992 32.2427 32.3710 32.5751 32.7945 32.9037 33.2634 33.5013 33.5658 33.6896 33.8156 34.2342 34.3845 34.4447 34.6126 34.8619 35.0226 35.1705 35.3039 35.6038 35.8110 36.0363 36.2009 36.3086 36.6149 36.6698 36.9002 37.1011 37.2283 37.3609 37.6892 37.8468 38.1647 38.2230 38.3928 38.5828 38.7339 38.7880 38.9638 39.0687 39.1660 39.2940 39.5557 39.6728 39.7993 39.9281 40.2245 40.3160 40.4720 40.7195 40.9263 41.0723 41.1437 41.3501 41.4766 41.5614 41.7557 41.9004 41.9875 42.0681 42.1785 42.3168 42.3916 42.4449 42.5674 42.8691 42.9415 42.9902 43.1598 43.2757 43.4692 43.5606 43.7120 43.8174 44.0914 44.2193 44.4779 44.5283 44.7080 44.8457 45.0529 45.0947 45.3626 45.4477 45.5275 45.7944 45.8721 46.1375 46.3422 46.6456 46.6852 46.9443 47.2003 47.2553 47.3565 47.5330 47.7088 47.8143 47.9124 48.1631 48.3852 48.5172 48.5627 48.6827 49.0124 49.2852 49.4666 49.5989 49.8473 50.0896 50.2243 50.4607 50.7336 50.9563 51.3954 51.6558 52.1176 52.4510 52.6339 52.9347 53.0710 53.1768 53.7056 53.7639 53.9723 54.2035 54.3745 54.5767 54.7401 54.8373 55.2856 55.2925 55.4982 55.7891 56.0943 56.3537 56.4564 56.4604 56.6882 57.0306 57.2099 57.2276 57.3724 57.7251 57.8063 57.9990 58.0486 58.6483 58.7898 58.9957 59.1740 59.3782 59.4919 59.6469 59.9242 60.1541 60.3131 60.5394 60.8543 61.1737 61.3435 61.4725 61.6569 61.7702 62.0220 62.1204 62.4479 62.6160 62.7656 63.1116 63.2196 63.2430 63.6979 63.8631 64.0188 64.1846 64.3784 64.4778 64.9942 65.0238 65.2923 65.5833 65.7112 66.1012 66.1776 66.2396 66.6682 67.0587 67.1525 67.4610 67.4951 67.8698 67.9325 68.1474 68.3997 68.5301 68.8165 69.0466 69.2682 69.4897 69.6411 69.7201 69.9413 70.3795 70.9400 70.9739 71.2684 71.4604 71.6958 72.0768 72.4773 72.6591 72.7853 73.1113 73.3677 73.7119 74.0201 74.4125 74.6589 75.1105 75.2622 75.4104 75.6396 75.8893 76.0134 76.2011 76.3602 76.6546 76.7904 76.9476 77.3879 77.5890 77.7237 77.9072 77.9925 78.1014 78.3130 78.4473 78.6095 78.7320 78.8674 79.0002 79.1739 79.4823 79.7064 79.7550 80.0606 80.1138 80.3227 80.3977 80.7501 80.8693 81.0955 81.1556 81.3154 81.5396 81.8770 81.9693 82.0616 82.2502 82.4482 82.5962 82.6728 82.7580 82.9679 83.0531 83.2627 83.3646 83.7301 83.8694 83.9854 84.0941 84.3138 84.3430 84.5283 84.6113 84.6954 84.7456 85.0328 85.0908 85.2275 85.4798 85.7058 85.8989 85.9584 86.0533 86.1565 86.3415 86.3945 86.4661 86.6911 86.9505 87.0646 87.0695 87.4081 87.5133 87.5406 87.6962 87.8534 88.0043 88.1384 88.3749 88.4204 88.6486 88.9232 88.9431 89.1417 89.3475 89.4781 89.5527 89.6567 89.8072 90.0198 90.1317 90.2805 90.5398 90.6395 90.7356 90.9241 91.0460 91.1621 91.6477 91.7848 91.8585 92.0659 92.3239 92.3981 92.5586 92.6777 92.9143 93.1043 93.4381 93.5143 93.5506 93.6579 93.8722 93.9933 94.1604 94.3815 94.6027 94.6633 95.0203 95.0480 95.3007 95.4482 95.4995 95.7154 95.8412 96.1086 96.3745 96.4605 96.6399 96.7525 97.0141 97.3107 97.4357 97.4546 97.6664 97.9370 98.0444 98.1083 98.2382 98.4269 98.5477 98.8409 99.0173 99.1450 99.4987 99.9947 100.1626 100.2655 100.4415 100.7029 100.8068 100.8581 101.1800 101.3807 101.7295 101.7552 101.8308 102.0175 102.2949 102.5999 102.7658 103.0744 103.2655 103.6226 103.6597 104.0350 104.2591 104.5045 104.6014 104.7968 104.9109 105.2011 105.6038 105.7483 105.8392 106.0549 106.1674 106.3797 106.5864 106.6779 106.8241 106.9579 107.2151 107.4793 107.4880 107.6525 107.9721 108.1297 108.3936 108.5906 108.7554 108.8147 109.0401 109.1883 109.2879 109.7075 109.8736 110.0917 110.3585 110.6760 110.8367 110.9181 111.2148 111.4257 111.6077 111.8262 112.0187 112.0984 112.2793 112.4870 112.5541 112.8587 112.9390 113.1476 113.3865 113.6391 113.8967 114.0529 114.3029 114.6090 114.8903 115.0285 115.2468 115.5304 115.7882 115.9408 116.0240 116.4808 116.5195 116.7777 116.8564 116.8883 117.2229 117.4719 117.7698 117.9247 118.1335 118.3589 118.6571 119.1410 119.2750 119.4056 119.5387 119.8563 120.0622 120.2757 120.3665 120.6024 120.8139 120.8585 121.1255 121.2086 121.5790 122.2907 122.4116 122.6482 122.9848 123.5642 123.6175 124.0290 124.1917 124.4131 124.6230 125.0001 125.6425 125.6969 126.1478 126.3017 126.4995 126.6429 127.0796 127.8386 128.5982 128.9349 129.0625 129.3056 129.4250 129.4956 129.5692 129.7262 129.7740 129.8578 130.1900 130.6373 130.7305 131.2077 131.2945 131.6296 131.9651 132.1984 132.5002 132.8320 133.0199 133.3378 133.4003 133.6330 133.8654 133.9340 134.4864 134.6774 134.7558 135.5566 135.7545 136.0591 136.8060 137.0001 137.3610 137.5749 137.8312 137.9473 138.3850 138.6202 138.7562 139.0808 139.4405 139.7653 140.1989 140.2686 140.3984 140.8564 141.1922 141.3716 141.4329 141.7137 141.7816 141.8153 142.0475 142.2661 142.3093 142.4858 142.6129 142.7079 142.9637 142.9883 143.1546 143.1925 143.2062 143.7358 143.8273 143.9244 144.1728 144.3538 144.9217 145.0066 145.3119 146.0543 146.1566 146.1940 146.4495 146.5264 146.7377 146.9819 147.0342 147.3242 147.4106 147.5870 147.8556 147.9467 148.3374 148.5342 148.7917 149.0095 149.1812 149.6118 149.6637 149.8695 150.0032 150.0984 150.3359 150.4908 150.9765 151.1745 151.2448 151.5886 151.6795 152.3431 152.4464 152.4737 152.9189 153.4419 153.5014 153.6392 153.8101 154.2877 154.3881 154.8225 154.9493 155.1690 155.2620 155.5651 155.7047 155.7791 156.0303 156.1437 156.7301 156.8488 157.2161 157.7395 158.1528 158.8868 159.7033 159.9416 160.1453 161.2495 162.3865 162.8189 163.7060 163.9748 164.0814 164.4081 165.5974 166.3541 166.7104 167.0830 167.4173 168.3532 168.4073 168.5813 170.6884 171.6567 172.9394 173.3338 174.6594 174.9296 175.5035 176.4542 177.1785 177.2236 178.0531 179.0222 179.2070 179.7208 181.4647 181.8111 183.2770 184.8976 185.1482 185.7531 185.9913 186.7048 187.2097 187.3134 187.9395 188.0973 188.4694 190.0052 191.0646 191.1556 191.4410 191.5342 192.0721 192.6787 195.1422 195.9889 197.1324 200.8832 201.1848 204.0430 205.4689 206.1747 207.5040 214.5822 216.6169 223.4507 223.7843 226.0442 226.4075 228.0415 261.1452 264.1038 276.1451 297.4714 299.4884 311.2086 615.8866 620.0722 630.4542 632.4567 633.8819 634.6773 635.9043 636.5290 640.9773 641.2500 644.2860 645.1232 645.7532 647.9728 655.8997 696.2116 885.1117 887.4227 892.9669 896.2286 906.6928 1192.0340 1199.2747 1200.3924 1208.0334 1213.9071 -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 -0.183584 0.882282 -0.304753 -0.502324 -0.514253 -0.459182 -0.265310 -0.203114 -0.136353 -0.412988 -0.415774 -0.362385 -0.172177 0.365624 -0.066017 -0.221244 -0.195223 -0.125088 0.011486 0.376555 -0.082650 0.393178 0.325373 0.428065 -0.238310 -0.106124 0.151269 0.141817 0.216952 0.160712 0.162865 0.121608 0.112748 0.192232 0.139176 0.122380 0.112037 0.097449 0.103877 0.137847 0.125303 0.086022 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 17.1836 15.1177 8.3048 8.5023 8.5143 8.4592 8.2653 7.2031 7.1364 7.4130 7.4158 7.3624 6.1722 5.6344 6.0660 6.2212 6.1952 6.1251 5.9885 5.6234 6.0827 5.6068 5.6746 5.5719 6.2383 6.1061 0.8487 0.8582 0.7830 0.8393 0.8371 0.8784 0.8873 0.8078 0.8608 0.8776 0.8880 0.9026 0.8961 0.8622 0.8747 0.9140 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 -0.1836 0.8823 -0.3048 -0.5023 -0.5143 -0.4592 -0.2653 -0.2031 -0.1364 -0.4130 -0.4158 -0.3624 -0.1722 0.3656 -0.0660 -0.2212 -0.1952 -0.1251 0.0115 0.3766 -0.0827 0.3932 0.3254 0.4281 -0.2383 -0.1061 0.1513 0.1418 0.2170 0.1607 0.1629 0.1216 0.1127 0.1922 0.1392 0.1224 0.1120 0.0974 0.1039 0.1378 0.1253 0.0860 1.1040 5.8341 2.1093 1.9978 1.9751 2.0608 2.1371 3.0755 3.1994 3.0125 2.9272 3.0121 3.8044 3.8386 3.9121 3.9034 3.9476 3.9289 3.8586 4.4081 4.0116 4.2352 3.9628 4.2539 3.9308 3.8403 1.0162 1.0075 1.0537 0.9898 0.9875 0.9918 0.9965 1.0186 1.0043 1.0020 1.0008 1.0165 1.0073 0.9967 0.9944 1.0010 1.1040 5.8341 2.1093 1.9978 1.9751 2.0608 2.1371 3.0755 3.1994 3.0125 2.9272 3.0121 3.8044 3.8386 3.9121 3.9034 3.9476 3.9289 3.8586 4.4081 4.0116 4.2352 3.9628 4.2539 3.9308 3.8403 1.0162 1.0075 1.0537 0.9898 0.9875 0.9918 0.9965 1.0186 1.0043 1.0020 1.0008 1.0165 1.0073 0.9967 0.9944 1.0010 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.0104 1.8667 1.8525 0.9829 0.9614 1.1180 0.9102 1.9698 1.2688 0.8733 1.1680 0.8807 1.1183 1.1610 0.9297 1.4865 1.4260 1.3955 1.3490 1.4695 1.4748 1.2938 1.3682 1.3424 1.4401 0.9617 1.4214 0.9762 1.4137 0.9845 0.9719 0.9871 0.9615 0.9740 0.9853 0.9896 0.9364 0.9625 1.0018 0.9849 0.9833 0.9841 0.9758 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 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 -0.024519193 -2051.638171766006 1.00659 -0.95585 0.05074 4.59315 -2.59476 1.99840 6.21367 -3.63047 2.58321 3.26636 8.30243