Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 37 38 39 40 Cl S F O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 416.70740319999976 AuxInfo=1/0/N:27,28,26,24,21,22,20,17,19,23,15,16,25,14,18,1,3,13,12,11,10,9,8,5,6,7,4,2/E:(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:41nClSFOO1O1OO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s9;;;s2s11s12;s9s12;s10;s16;s4s9s13;s1s16;s15;s17;s19;s3s13s20;s21s22;s7s8s17;s4;s26;s7;s10;s20;s21;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:4.7662,1.1926,1.1977;1.1925,1.2089,1.7178;-4.2882,-3.1818,-.3616;-3.9214,1.2992,.09;1.9849,.3227,2.5368;.7858,2.5221,2.1596;.1813,-1.3677,-2.2616;.2212,.8125,-1.8087;-2.1813,-.0079,.6211;1.9815,1.4084,.2807;-1.3733,.9974,.9807;-.3084,-.996,1.1607;-4.1189,-.9772,-.144;-.2912,.3347,1.2859;-1.539,-1.218,.7364;2.6821,.3247,-.2929;2.1114,-.5338,-1.2465;-3.462,.0915,.1683;4.0012,.1074,.1015;-2.2463,-2.3816,.3991;2.8571,-1.5929,-1.7537;4.7376,-.9506,-.4078;-3.5212,-2.1597,-.0186;4.1588,-1.8019,-1.3306;.7452,-.2765,-1.784;-5.2511,1.511,-.4464;-5.2601,1.4641,-1.9535;-1.0768,-1.2285,-2.9256;1.4819,2.0104,-.3686;-1.7999,-3.3615,.4734;2.4313,-2.2546,-2.4945;5.7606,-1.1006,-.0905;4.7327,-2.6252,-1.7334;-5.938,.7859,-.0101;-5.5193,2.5,-.0826;-4.566,2.1884,-2.3794;-5.02,.4748,-2.3414;-6.262,1.7203,-2.2999;-.9745,-.6349,-3.8343;-1.8294,-.7738,-2.2832;-1.387,-2.2361,-3.1861; 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 1519 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 220 Dim 1072 ENuc 3226.2373405370 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 5.975e-06 Time for diagonalization 0.402 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.185 sec Total time needed 0.592 sec 17 16 9 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 416.70740319999976 AuxInfo=1/0/N:27,28,26,24,21,22,20,17,19,23,15,16,25,14,18,1,3,13,12,11,10,9,8,5,6,7,4,2/E:(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:41nClSFOO1O1OO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s9;;;s2s11s12;s9s12;s10;s16;s4s9s13;s1s16;s15;s17;s19;s3s13s20;s21s22;s7s8s17;s4;s26;s7;s10;s20;s21;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:4.7662,1.1926,1.1977;1.1925,1.2089,1.7178;-4.2882,-3.1818,-.3616;-3.9214,1.2992,.09;1.9849,.3227,2.5368;.7858,2.5221,2.1596;.1813,-1.3677,-2.2616;.2212,.8125,-1.8087;-2.1813,-.0079,.6211;1.9815,1.4084,.2807;-1.3733,.9974,.9807;-.3084,-.996,1.1607;-4.1189,-.9772,-.144;-.2912,.3347,1.2859;-1.539,-1.218,.7364;2.6821,.3247,-.2929;2.1114,-.5338,-1.2465;-3.462,.0915,.1683;4.0013,.1074,.1015;-2.2463,-2.3816,.3991;2.8571,-1.5929,-1.7537;4.7376,-.9506,-.4078;-3.5212,-2.1597,-.0186;4.1588,-1.8019,-1.3306;.7452,-.2765,-1.784;-5.2511,1.511,-.4464;-5.2601,1.4641,-1.9535;-1.0768,-1.2285,-2.9256;1.4819,2.0104,-.3686;-1.7999,-3.3615,.4734;2.4313,-2.2546,-2.4945;5.7606,-1.1006,-.0905;4.7327,-2.6252,-1.7334;-5.938,.7859,-.0101;-5.5193,2.5,-.0826;-4.566,2.1884,-2.3794;-5.02,.4748,-2.3414;-6.262,1.7203,-2.2999;-.9745,-.6349,-3.8343;-1.8294,-.7738,-2.2832;-1.387,-2.2361,-3.1861; 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" 416.70740319999976 AuxInfo=1/0/N:27,28,26,24,21,22,20,17,19,23,15,16,25,14,18,1,3,13,12,11,10,9,8,5,6,7,4,2/E:(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:41nClSFOO1O1OO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s9;;;s2s11s12;s9s12;s10;s16;s4s9s13;s1s16;s15;s17;s19;s3s13s20;s21s22;s7s8s17;s4;s26;s7;s10;s20;s21;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:4.7662,1.1926,1.1977;1.1925,1.2089,1.7178;-4.2882,-3.1818,-.3616;-3.9214,1.2992,.09;1.9849,.3227,2.5368;.7858,2.5221,2.1596;.1813,-1.3677,-2.2616;.2212,.8125,-1.8087;-2.1813,-.0079,.6211;1.9815,1.4084,.2807;-1.3733,.9974,.9807;-.3084,-.996,1.1607;-4.1189,-.9772,-.144;-.2912,.3347,1.2859;-1.539,-1.218,.7364;2.6821,.3247,-.2929;2.1114,-.5338,-1.2465;-3.462,.0915,.1683;4.0012,.1074,.1015;-2.2463,-2.3816,.3991;2.8571,-1.5929,-1.7537;4.7376,-.9506,-.4078;-3.5212,-2.1597,-.0186;4.1588,-1.8019,-1.3306;.7452,-.2765,-1.784;-5.2511,1.511,-.4464;-5.2601,1.4641,-1.9535;-1.0768,-1.2285,-2.9256;1.4819,2.0104,-.3686;-1.7999,-3.3615,.4734;2.4313,-2.2546,-2.4945;5.7606,-1.1006,-.0905;4.7327,-2.6252,-1.7334;-5.938,.7859,-.0101;-5.5193,2.5,-.0826;-4.566,2.1884,-2.3794;-5.02,.4748,-2.3414;-6.262,1.7203,-2.2999;-.9745,-.6349,-3.8343;-1.8294,-.7738,-2.2832;-1.387,-2.2361,-3.1861; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S F O N C H 2.3800 2.4900 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! ( 0.0s) GEPOL surface points 2296 GEPOL Volume 2645.5972 GEPOL Surface-area 1383.5394 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -2187.70249386 3226.23734054 -5413.93983439 -9422.16436655 4008.22453216 -0.04640452 -4368.72376381 2181.02126996 2.00306335 109.999952579194 109.999952579194 219.999905158389 -161.662892942848 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3980 -2426.6476 -675.4965 -525.4184 -525.0331 -523.8230 -523.8151 -523.4354 -396.0691 -394.0820 -393.8676 -393.2511 -393.0497 -284.5622 -283.7980 -283.7953 -282.7472 -282.4317 -281.8486 -281.8044 -281.4260 -281.0369 -280.8322 -280.4320 -280.3689 -280.3227 -280.2131 -279.4145 -260.6704 -224.2811 -199.5095 -199.2694 -199.2583 -168.6214 -168.5804 -168.5459 -37.6153 -34.7868 -34.3085 -34.0198 -33.5753 -31.4513 -31.2656 -30.4391 -29.5442 -28.9494 -27.6822 -27.2668 -26.5395 -25.4242 -24.6502 -24.3810 -23.8510 -23.0317 -22.9900 -21.9839 -21.7975 -20.9183 -20.5679 -20.2193 -19.6426 -19.4291 -18.9071 -18.6590 -18.2062 -17.9790 -17.9089 -17.6186 -17.2873 -17.0857 -16.7555 -16.5758 -16.4580 -16.4260 -15.9732 -15.8863 -15.8705 -15.6414 -15.5317 -15.3703 -15.0143 -14.5038 -14.3764 -14.2797 -14.1136 -13.7977 -13.4967 -13.3804 -13.1375 -13.1082 -12.9334 -12.8144 -12.6766 -12.5758 -12.5090 -12.1835 -12.0798 -11.9809 -11.9530 -11.8482 -11.6457 -11.5784 -11.3675 -11.2916 -11.1099 -10.8595 -10.5855 -9.7642 -9.3194 -9.0927 0.0680 0.5619 0.9714 1.0629 2.3328 2.9438 3.0657 3.1419 3.6599 3.8807 4.0951 4.2117 4.2372 4.4373 4.5167 4.6872 4.7228 4.9399 4.9988 5.1433 5.2023 5.3153 5.3423 5.3918 5.5189 5.5994 5.7087 5.8106 6.0302 6.1149 6.4235 6.5008 6.7103 6.8791 7.1014 7.1933 7.3531 7.3605 7.4364 7.5729 7.6292 7.7754 7.8627 8.0598 8.0722 8.3261 8.4415 8.5065 8.5885 8.7117 8.7764 9.0203 9.0442 9.1609 9.4412 9.5027 9.5984 9.7568 9.8238 9.8478 10.0711 10.1135 10.2696 10.3561 10.5569 10.6440 10.7634 10.8167 10.9226 10.9456 11.0412 11.3032 11.3693 11.5649 11.7433 11.7938 11.9308 12.0246 12.1220 12.1891 12.2323 12.3164 12.4978 12.6431 12.7197 12.8634 12.8987 13.0536 13.1102 13.2198 13.2696 13.4307 13.5812 13.6366 13.7002 13.8317 13.8387 13.9516 14.0306 14.0601 14.2384 14.3203 14.4088 14.4265 14.5549 14.6215 14.8543 14.9235 15.0140 15.1811 15.3241 15.4695 15.6174 15.6388 15.7597 15.9165 16.0103 16.0999 16.2366 16.3645 16.4569 16.6477 16.7295 16.9856 17.0955 17.3364 17.4095 17.4745 17.5525 17.8089 17.9032 17.9745 18.0609 18.2995 18.4811 18.5722 18.9134 18.9750 19.0781 19.1835 19.3104 19.4693 19.6440 19.8134 19.9794 20.0191 20.0764 20.2554 20.4781 20.5072 20.5974 20.8965 21.0292 21.0841 21.2009 21.4096 21.5713 21.6233 21.7371 21.9339 22.0160 22.1640 22.4471 22.5300 22.7535 22.7933 22.9323 22.9678 23.1172 23.3371 23.4855 23.6277 23.6678 23.9681 23.9951 24.1455 24.1990 24.4376 24.6628 24.7101 24.8542 24.9092 25.0984 25.3502 25.6038 25.7437 25.7918 25.9374 26.0806 26.1463 26.3337 26.4382 26.6597 26.7957 26.8349 26.9820 27.0613 27.2738 27.4325 27.4698 27.7451 27.8914 27.9421 28.1136 28.1677 28.2045 28.5149 28.5848 28.7413 28.8398 29.0345 29.4604 29.5488 29.7670 29.9440 30.1434 30.3123 30.4180 30.5986 30.8173 30.9796 31.0358 31.2765 31.5658 31.6368 31.7292 31.7850 31.9699 32.2485 32.3410 32.4465 32.7555 32.9680 33.0653 33.1426 33.5469 33.7251 33.7897 33.9675 34.1764 34.2782 34.5256 34.7658 34.9395 35.0757 35.2358 35.4273 35.4666 35.4867 35.8450 36.0462 36.4010 36.4989 36.5813 36.7726 36.9391 36.9910 37.4367 37.5891 37.9534 38.0114 38.1006 38.2326 38.4267 38.5863 38.6908 38.9027 38.9693 39.1491 39.3120 39.6547 39.7306 39.8301 40.1639 40.2117 40.4278 40.5563 40.7259 40.8192 40.8545 41.0977 41.1908 41.2415 41.3969 41.5082 41.5903 41.7871 41.9317 42.0221 42.3168 42.5265 42.6342 42.8967 43.0361 43.1270 43.2259 43.3788 43.5980 43.6733 43.9039 44.0117 44.1532 44.6337 44.6694 44.7966 44.8324 44.9713 45.2151 45.4525 45.5571 45.6742 45.9816 46.1701 46.2821 46.3966 46.7067 46.7880 46.8255 46.9267 47.0665 47.3464 47.4452 47.7089 47.9494 48.0203 48.1137 48.3208 48.6494 48.7614 48.8480 49.1217 49.2486 49.5992 49.8252 49.9981 50.0956 50.3129 50.4480 50.6088 50.9925 51.0560 51.3664 51.5181 51.7018 51.8582 51.9746 52.1496 52.3395 52.6081 52.7188 53.0562 53.1256 53.1456 53.5001 53.7790 53.9037 54.2655 54.2943 54.7272 54.8433 55.2084 55.3175 55.3559 55.6347 55.6791 56.0688 56.2154 56.4668 56.8262 57.0428 57.0643 57.5777 57.7069 57.8662 58.1330 58.2704 58.5084 58.6673 58.7852 59.0988 59.2719 59.3747 59.6854 59.8231 59.8902 60.0635 60.3215 60.4509 60.7670 60.8661 61.1250 61.2654 61.4041 61.7364 62.0947 62.2871 62.4614 62.7570 62.9323 63.0826 63.2838 63.4905 63.5952 63.7886 63.8456 63.9253 64.3756 64.5862 64.7829 64.9216 65.1203 65.4949 65.7410 65.9682 66.2282 66.3159 66.4930 66.5716 66.9097 67.1161 67.2675 67.3493 67.6193 67.7482 68.0337 68.1148 68.3019 68.4433 68.5527 68.9670 68.9838 69.3490 69.4470 69.5966 69.6874 69.9037 70.1954 70.5827 70.6898 70.8378 71.3480 71.7144 71.9346 72.3026 72.4465 72.8343 73.0804 73.2282 73.5812 73.7086 73.7997 73.9135 74.6384 74.7232 74.9484 75.3095 75.5003 75.7594 75.8185 76.2652 76.4201 76.6053 76.7242 77.1540 77.3232 77.7500 77.9074 78.3815 78.4084 78.7892 78.8154 79.0933 79.0960 79.1949 79.4920 79.7091 79.7451 80.0067 80.2016 80.3738 80.7154 80.7335 80.9040 81.1146 81.2510 81.3219 81.4947 81.6369 81.7162 81.8804 82.0442 82.1348 82.1378 82.3970 82.5384 82.6983 82.8934 83.1397 83.2328 83.3289 83.3989 83.4529 83.7446 83.8557 83.9332 83.9857 84.1441 84.3374 84.3808 84.5870 84.8274 84.9340 85.0550 85.1770 85.3729 85.6494 85.7615 86.0128 86.0488 86.1824 86.3947 86.4868 86.5626 86.8029 87.0204 87.0862 87.1598 87.5058 87.5907 87.7230 87.8576 87.9679 88.1645 88.2611 88.4791 88.6189 88.7703 88.8177 89.1336 89.1538 89.2797 89.3940 89.5643 89.6615 89.7836 89.8971 90.2511 90.3982 90.4403 90.7203 90.8343 90.8715 91.0862 91.4581 91.5688 91.7460 91.9045 92.0113 92.2091 92.4580 92.5867 92.7183 92.8435 93.0116 93.1891 93.3703 93.4784 93.6667 93.8277 93.8673 93.9696 94.2281 94.3946 94.5284 94.7775 94.8863 95.0546 95.2138 95.5522 95.6621 95.7636 95.9012 96.0950 96.3545 96.4669 96.6117 96.8754 97.0558 97.2482 97.4369 97.5259 97.7112 97.8466 97.9951 98.0379 98.0677 98.2967 98.5234 98.8554 99.0455 99.1190 99.4951 99.6469 99.8895 100.0574 100.1293 100.5363 100.6802 100.7801 101.1427 101.2183 101.4701 101.5592 101.7736 102.1471 102.3144 102.4444 102.5746 102.6554 103.1911 103.2727 103.4782 103.8366 104.1752 104.3349 104.8122 104.8904 105.1761 105.2850 105.5800 105.7262 105.7871 105.9171 106.3066 106.3249 106.4601 106.5760 106.8006 107.2236 107.3690 107.6071 107.6820 107.9226 108.1255 108.2855 108.3786 108.6097 108.7213 108.9472 109.1288 109.2014 109.4446 109.6311 109.8652 110.1213 110.1982 110.6218 110.6987 110.9683 111.0289 111.2211 111.7004 112.0273 112.2885 112.3446 112.8499 113.0083 113.1221 113.3033 113.4046 113.5489 113.7349 113.9081 113.9869 114.1647 114.4590 114.4753 114.6771 114.8174 115.0790 115.5602 115.6941 115.8146 116.1725 116.3808 116.5340 116.7591 117.2414 117.2985 117.5621 117.7968 117.9577 118.1171 118.2060 118.6058 118.6744 118.7566 118.8183 119.1277 119.3960 119.5773 119.8177 120.0777 120.2121 120.5009 120.7265 120.8776 121.0997 121.3631 121.6911 122.3231 122.3727 123.3810 123.4232 123.5749 124.1245 124.4212 124.8146 125.2836 126.0582 126.1901 126.3290 126.8611 126.9655 127.0936 127.1999 127.3821 127.9300 128.0062 128.3742 128.8688 129.1006 129.5850 130.0008 130.1107 130.1614 130.7600 131.0068 131.2582 131.3532 131.8779 132.0693 132.4910 132.8616 133.0950 133.6454 133.6657 134.0028 134.1854 134.5048 134.6136 134.7925 134.9710 135.1895 135.2517 135.4920 135.5030 135.7801 135.9993 136.6191 136.8849 137.4043 137.5856 138.0120 138.2223 138.5138 138.6339 138.8362 139.1770 139.4667 139.5384 140.5571 140.6771 140.8771 141.6521 141.8466 141.9271 142.0461 142.1699 142.3429 142.5370 142.6825 142.8972 143.0774 143.1648 143.5621 143.7114 143.7772 143.9471 143.9875 144.2738 144.5678 144.7126 144.9615 145.0651 145.3838 145.4968 145.6712 145.9646 146.0824 146.2530 146.4789 146.5670 146.6058 147.0004 147.2398 147.5307 147.6261 147.9323 148.1034 148.2893 148.6188 148.6419 148.7696 149.0255 149.1658 149.2902 149.5054 149.9633 150.5489 150.9251 151.1064 151.4343 151.7429 152.0766 152.5140 152.6411 152.8862 152.9922 153.3526 153.4742 153.6382 153.8113 154.0088 154.3779 154.6726 154.7502 155.1469 155.7562 155.9985 156.3419 156.4553 156.5748 156.8352 157.0158 157.3120 157.7512 157.8046 158.0854 158.5569 159.1491 159.9446 160.2535 160.9729 161.4308 161.8096 162.4492 163.2281 163.4871 164.5968 165.0276 165.2880 166.6778 168.2443 168.4194 168.6819 169.0680 170.3184 171.4856 172.5370 172.7762 173.1752 173.4424 174.3634 175.3913 176.0974 176.7100 177.4480 177.8406 178.3752 179.0332 179.9418 182.1792 182.9039 184.7848 184.8536 185.5908 185.9631 186.5533 187.3533 187.4237 187.6255 188.9494 189.3291 189.3817 189.6145 190.8242 191.1324 191.4231 192.1898 192.3272 192.6318 193.6031 195.4367 195.6510 196.3821 196.8637 199.0304 199.8366 202.1356 204.6426 205.6212 206.2063 206.3223 206.6565 212.6066 213.0554 216.2582 222.3251 223.7304 224.2063 228.1566 229.2080 230.1679 234.3868 240.6520 246.3814 247.3670 260.2710 263.9644 276.4088 295.3259 298.4881 313.2251 613.4937 618.5918 627.1016 627.4123 631.6644 633.5363 634.4111 635.3455 637.0354 638.6684 643.1527 645.1309 646.0212 646.6285 647.0653 653.5910 716.3303 881.9377 887.6658 889.0357 894.7953 903.5384 1192.5615 1199.6317 1200.7062 1208.8512 1209.6198 1562.0001 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 Cl S F O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.056569 0.857556 -0.177123 -0.264240 -0.478922 -0.492022 -0.271042 -0.437146 0.186396 -0.216802 -0.295427 -0.329351 -0.371845 0.075785 0.184927 0.114459 -0.013853 0.456291 0.022791 -0.276105 -0.164967 -0.095455 0.371107 -0.144083 0.465562 0.053554 -0.260753 -0.128517 0.194359 0.155325 0.149074 0.142915 0.161909 0.100891 0.120512 0.094429 0.091844 0.100519 0.141927 0.097181 0.134908 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 Cl S F O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 17.0566 15.1424 9.1771 8.2642 8.4789 8.4920 8.2710 8.4371 6.8136 7.2168 7.2954 7.3294 7.3718 5.9242 5.8151 5.8855 6.0139 5.5437 5.9772 6.2761 6.1650 6.0955 5.6289 6.1441 5.5344 5.9464 6.2608 6.1285 0.8056 0.8447 0.8509 0.8571 0.8381 0.8991 0.8795 0.9056 0.9082 0.8995 0.8581 0.9028 0.8651 17.0000 16.0000 9.0000 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 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0566 0.8576 -0.1771 -0.2642 -0.4789 -0.4920 -0.2710 -0.4371 0.1864 -0.2168 -0.2954 -0.3294 -0.3718 0.0758 0.1849 0.1145 -0.0139 0.4563 0.0228 -0.2761 -0.1650 -0.0955 0.3711 -0.1441 0.4656 0.0536 -0.2608 -0.1285 0.1944 0.1553 0.1491 0.1429 0.1619 0.1009 0.1205 0.0944 0.0918 0.1005 0.1419 0.0972 0.1349 1.2631 5.8615 1.1215 2.2107 2.0188 2.0147 2.1171 2.0543 3.3922 3.0404 2.8922 3.0671 2.9814 4.1877 4.0042 3.8267 3.6816 4.1505 4.0430 3.8732 3.9925 3.9783 4.2027 3.9422 4.0754 3.8115 3.9312 3.8520 1.0336 1.0088 1.0178 1.0068 0.9894 1.0093 0.9924 1.0041 1.0086 1.0067 0.9962 0.9903 0.9916 1.2631 5.8615 1.1215 2.2107 2.0188 2.0147 2.1171 2.0543 3.3922 3.0404 2.8922 3.0671 2.9814 4.1877 4.0042 3.8267 3.6816 4.1505 4.0430 3.8732 3.9925 3.9783 4.2027 3.9422 4.0754 3.8115 3.9312 3.8520 1.0336 1.0088 1.0178 1.0068 0.9894 1.0093 0.9924 1.0041 1.0086 1.0067 0.9962 0.9903 0.9916 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0991 1.8625 1.8861 1.0805 0.8952 1.1200 1.3071 0.8369 1.2156 0.8534 1.8808 1.0026 1.1637 1.1549 0.8696 0.9386 1.6402 1.3726 1.5300 1.4745 1.3654 1.1492 1.3396 1.3839 1.3924 0.9245 1.3820 1.5750 0.9738 1.4372 0.9678 1.4262 0.9745 0.9807 0.9628 0.9903 0.9792 0.9861 0.9881 0.9808 0.9857 0.9736 0.9791 0 18 1 4 1 5 1 9 1 13 2 22 3 17 3 25 6 24 6 27 7 24 8 10 8 14 8 17 9 15 9 28 10 13 11 13 11 14 12 17 12 22 14 19 15 16 15 18 16 20 16 24 18 21 19 22 19 29 20 23 20 30 21 23 21 31 23 32 25 26 25 33 25 34 26 35 26 36 26 37 27 38 27 39 27 40 -0.025888836 -2187.728382691465 -20.09461 17.86347 -2.23114 -1.28806 -0.77478 -2.06284 -20.84174 17.18118 -3.66056 4.75741 12.09238