Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S F F F F F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 379.24041599999975 AuxInfo=1/0/N:17,18,26,22,21,11,12,13,15,14,20,16,25,19,24,23,5,6,2,3,4,10,9,8,7,1/E:(1,2)(17,18)(19,20,21)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,22.2,23.2,24.1/rA:43nSFFFFFOO1N2N2CCC3C3C3C3CCC3C3CCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s13;s13;s9s14;s12;s12;s1s10s14;s9s15;s1;s10s21;s2s3s4s16;s7s8s15;s5s6s20;s7;s11;s11;s12;s17;s17;s17;s18;s18;s18;s21;s21;s22;s22;s25;s26;s26;s26;/rC:2.932,-.9576,1.6536;2.3878,2.3621,-1.4009;1.5265,3.6955,.0435;2.8692,2.1518,.6877;-3.7177,1.5975,1.0601;-3.4034,2.113,-1.0428;-3.5617,-.774,-.5352;-2.9705,-1.4563,1.5108;-.4679,2.0742,.0255;2.9147,-.6839,-.9503;-.1437,-2.194,.3407;-.7169,-2.959,-.8647;-.2522,-.6968,.2437;.8815,.1123,.1016;-1.4962,-.0557,.2725;.7097,1.4896,-.0006;-.6629,-4.4532,-.5745;.0246,-2.6296,-2.1516;2.2375,-.4861,.098;-1.5487,1.3283,.1603;4.5225,-1.2445,.817;4.1677,-1.3601,-.669;1.8819,2.4338,-.166;-2.7519,-.8423,.4974;-2.8226,2.1311,.1854;-4.8353,-1.4233,-.4232;.9,-2.4872,.4576;-.6489,-2.5234,1.2505;-1.7671,-2.6886,-1.0039;-1.0729,-5.026,-1.4074;-1.2358,-4.7097,.3181;.3656,-4.7867,-.4187;-.0109,-1.5656,-2.3908;-.4157,-3.1659,-2.9934;1.0732,-2.9263,-2.0861;4.9863,-2.1503,1.2014;5.1815,-.4007,1.0168;4.9618,-.9431,-1.2868;4.0513,-2.406,-.9634;-2.6317,3.1652,.4702;-4.7174,-2.5038,-.3525;-5.373,-1.1759,-1.333;-5.3903,-1.0555,.4386; 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 1463 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1055 ENuc 2821.5659936864 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 7.855e-06 Time for diagonalization 0.388 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 0.584 sec 16 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 379.24041599999975 AuxInfo=1/0/N:17,18,26,22,21,11,12,13,15,14,20,16,25,19,24,23,5,6,2,3,4,10,9,8,7,1/E:(1,2)(17,18)(19,20,21)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,22.2,23.2,24.1/rA:43nSFFFFFOO1N2N2CCC3C3C3C3CCC3C3CCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s13;s13;s9s14;s12;s12;s1s10s14;s9s15;s1;s10s21;s2s3s4s16;s7s8s15;s5s6s20;s7;s11;s11;s12;s17;s17;s17;s18;s18;s18;s21;s21;s22;s22;s25;s26;s26;s26;/rC:2.9321,-.9576,1.6536;2.3878,2.3621,-1.4009;1.5265,3.6955,.0435;2.8692,2.1518,.6877;-3.7177,1.5975,1.0601;-3.4034,2.113,-1.0428;-3.5617,-.774,-.5352;-2.9705,-1.4563,1.5108;-.4679,2.0742,.0255;2.9147,-.6839,-.9503;-.1437,-2.194,.3407;-.7169,-2.959,-.8647;-.2522,-.6968,.2437;.8815,.1123,.1016;-1.4962,-.0557,.2725;.7097,1.4896,-.0006;-.6629,-4.4532,-.5745;.0246,-2.6296,-2.1516;2.2375,-.4861,.098;-1.5487,1.3283,.1603;4.5225,-1.2445,.817;4.1677,-1.3601,-.669;1.8819,2.4338,-.166;-2.7519,-.8423,.4974;-2.8226,2.1311,.1854;-4.8353,-1.4233,-.4232;.9,-2.4872,.4576;-.6489,-2.5234,1.2505;-1.7671,-2.6886,-1.0039;-1.0729,-5.026,-1.4074;-1.2358,-4.7097,.3181;.3656,-4.7867,-.4187;-.0109,-1.5656,-2.3908;-.4157,-3.1659,-2.9934;1.0732,-2.9263,-2.0861;4.9863,-2.1503,1.2014;5.1815,-.4007,1.0168;4.9618,-.9431,-1.2868;4.0513,-2.406,-.9634;-2.6317,3.1652,.4702;-4.7174,-2.5038,-.3525;-5.373,-1.1759,-1.333;-5.3903,-1.0555,.4386; 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" 379.24041599999975 AuxInfo=1/0/N:17,18,26,22,21,11,12,13,15,14,20,16,25,19,24,23,5,6,2,3,4,10,9,8,7,1/E:(1,2)(17,18)(19,20,21)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,22.2,23.2,24.1/rA:43nSFFFFFOO1N2N2CCC3C3C3C3CCC3C3CCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s13;s13;s9s14;s12;s12;s1s10s14;s9s15;s1;s10s21;s2s3s4s16;s7s8s15;s5s6s20;s7;s11;s11;s12;s17;s17;s17;s18;s18;s18;s21;s21;s22;s22;s25;s26;s26;s26;/rC:2.932,-.9576,1.6536;2.3878,2.3621,-1.4009;1.5265,3.6955,.0435;2.8692,2.1518,.6877;-3.7177,1.5975,1.0601;-3.4034,2.113,-1.0428;-3.5617,-.774,-.5352;-2.9705,-1.4563,1.5108;-.4679,2.0742,.0255;2.9147,-.6839,-.9503;-.1437,-2.194,.3407;-.7169,-2.959,-.8647;-.2522,-.6968,.2437;.8815,.1123,.1016;-1.4962,-.0557,.2725;.7097,1.4896,-.0006;-.6629,-4.4532,-.5745;.0246,-2.6296,-2.1516;2.2375,-.4861,.098;-1.5487,1.3283,.1603;4.5225,-1.2445,.817;4.1677,-1.3601,-.669;1.8819,2.4338,-.166;-2.7519,-.8423,.4974;-2.8226,2.1311,.1854;-4.8353,-1.4233,-.4232;.9,-2.4872,.4576;-.6489,-2.5234,1.2505;-1.7671,-2.6886,-1.0039;-1.0729,-5.026,-1.4074;-1.2358,-4.7097,.3181;.3656,-4.7867,-.4187;-.0109,-1.5656,-2.3908;-.4157,-3.1659,-2.9934;1.0732,-2.9263,-2.0861;4.9863,-2.1503,1.2014;5.1815,-.4007,1.0168;4.9618,-.9431,-1.2868;4.0513,-2.406,-.9634;-2.6317,3.1652,.4702;-4.7174,-2.5038,-.3525;-5.373,-1.1759,-1.333;-5.3903,-1.0555,.4386; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F O N C H 2.4900 1.7300 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 2420 GEPOL Volume 2511.6203 GEPOL Surface-area 1356.7271 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1777.51596598 2821.56599369 -4599.08195966 -8059.49465860 3460.41269893 -0.03089062 -3549.12241301 1771.60644703 2.00333568 102.000009928146 102.000009928146 204.000019856292 -142.207774075021 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.7544 -675.6296 -675.5991 -675.5709 -675.0803 -674.9744 -525.1321 -523.5645 -393.3396 -392.6470 -286.8349 -284.3380 -283.9320 -282.0146 -281.9372 -281.7732 -281.3719 -281.1978 -281.1252 -280.9777 -280.4730 -280.4617 -279.7761 -279.7711 -279.0396 -279.0229 -219.2880 -163.6112 -163.4987 -163.3764 -39.5031 -37.7526 -36.9582 -36.9058 -36.1141 -34.1070 -31.5745 -30.3743 -29.4297 -26.8063 -26.1400 -25.1138 -24.6019 -24.0427 -23.6597 -23.1598 -22.4307 -22.3969 -21.5900 -21.2118 -20.4325 -19.7345 -19.5070 -19.4750 -19.2861 -19.0721 -18.6339 -18.3037 -18.1397 -17.9241 -17.7341 -17.3112 -16.7046 -16.5470 -16.2784 -16.1333 -16.0305 -15.8600 -15.8033 -15.4823 -15.2342 -14.9564 -14.9372 -14.9301 -14.7636 -14.4911 -14.4403 -14.3460 -14.3043 -14.2389 -14.0344 -13.7450 -13.6366 -13.4970 -13.2606 -13.0851 -12.9191 -12.7280 -12.5297 -12.3327 -11.9918 -11.9160 -11.6365 -11.5169 -11.5099 -11.3588 -11.0786 -10.6186 -10.3930 -10.2400 -10.1414 -8.8275 0.1011 0.3807 1.5627 2.1933 2.3362 3.0868 3.4766 3.9431 4.0252 4.1931 4.4348 4.5581 4.6967 4.7312 4.8598 5.0063 5.0293 5.1282 5.3234 5.4372 5.5285 5.6402 5.8664 6.0622 6.1823 6.2064 6.2846 6.4579 6.5304 6.5649 6.7767 6.8123 6.9734 7.0587 7.1892 7.4079 7.5010 7.6378 7.7695 7.8547 7.9597 8.1107 8.1930 8.2827 8.3984 8.4774 8.6792 8.7464 8.9620 9.0264 9.1308 9.2051 9.4679 9.4719 9.5325 9.7577 9.7900 9.8816 10.0896 10.1852 10.3276 10.4997 10.6304 10.7772 10.8387 10.9787 11.1836 11.2749 11.4911 11.6422 11.7080 11.7838 11.9816 11.9962 12.1795 12.3565 12.4996 12.5790 12.6543 12.7330 12.7899 13.0534 13.0866 13.1495 13.3012 13.4829 13.5629 13.5773 13.7226 13.8924 13.9539 14.1162 14.2185 14.4401 14.4880 14.6327 14.6872 14.7566 14.8029 14.9490 15.0178 15.1204 15.2388 15.2716 15.3348 15.4147 15.6432 15.6858 15.8364 15.9794 16.0656 16.1780 16.2186 16.3642 16.5929 16.6568 16.9389 17.0631 17.1805 17.3581 17.4735 17.5184 17.6511 17.9479 18.1324 18.3089 18.4163 18.4903 18.7607 18.8505 19.0117 19.0666 19.2995 19.3795 19.3986 19.7519 19.9360 20.0434 20.1901 20.2732 20.4150 20.6682 20.8201 20.9772 21.1606 21.3792 21.4620 21.6541 21.7275 21.8367 22.0627 22.2060 22.5176 22.6019 22.8105 22.9396 23.0371 23.1421 23.4575 23.5275 23.6828 23.7655 23.8745 24.1145 24.2568 24.3444 24.4934 24.8255 24.8997 25.0429 25.2324 25.3889 25.5669 25.6390 25.7406 25.9596 26.1121 26.1661 26.2444 26.6480 26.7629 26.9354 26.9558 27.1300 27.2885 27.3733 27.5935 27.7470 27.8165 27.8748 28.0742 28.1968 28.4481 28.5989 28.6141 28.7067 28.9251 28.9894 29.2625 29.3529 29.4616 29.5395 29.6170 29.9236 29.9915 30.2687 30.4468 30.4786 30.6922 30.8148 30.9475 31.0779 31.2526 31.3168 31.3355 31.5477 31.9988 32.0484 32.2166 32.3327 32.4062 32.5495 32.6597 32.9346 33.1170 33.2020 33.4149 33.6590 33.7762 33.9366 33.9910 34.3414 34.5550 34.6248 34.7409 34.9973 35.0645 35.3649 35.4701 35.6655 35.7790 35.8301 36.1849 36.4603 36.5088 36.6507 36.8119 36.8879 37.2511 37.4636 37.6586 37.7776 38.1340 38.2841 38.3932 38.7450 38.8505 38.9028 39.0355 39.3111 39.5761 39.6994 39.8143 40.1014 40.1839 40.4111 40.6776 40.8294 40.9387 41.0881 41.4613 41.5630 41.7510 41.8839 42.0488 42.1299 42.2286 42.2792 42.4873 42.5740 42.6275 42.7800 43.0330 43.0730 43.2197 43.2807 43.4942 43.6753 43.7237 43.9178 44.1011 44.2158 44.4481 44.5719 44.6399 45.1496 45.2042 45.2547 45.3615 45.4805 45.6470 45.8253 46.0120 46.3257 46.3647 46.5740 46.6715 46.9254 47.0280 47.2111 47.3597 47.6161 47.8542 48.0026 48.1476 48.2196 48.3307 48.4287 48.8067 49.0662 49.2956 49.3803 49.6092 49.7713 49.9206 50.2981 50.5035 50.7166 50.8103 51.1336 51.5780 51.6285 51.9550 51.9747 52.6825 52.9974 53.2661 53.3766 53.5352 53.6522 54.0369 54.1033 54.5452 54.9005 54.9623 55.0738 55.3870 55.6301 55.7886 55.9745 56.1371 56.2553 56.4947 56.9694 57.3864 57.5013 57.5662 57.8190 58.2175 58.3843 58.4646 58.6855 59.0623 59.1352 59.3282 59.5311 60.0055 60.1406 60.4372 60.5449 61.0613 61.2221 61.2607 61.3904 61.4763 61.7889 62.0787 62.1904 62.5861 62.8656 62.9749 63.2277 63.4433 63.5816 63.7849 64.2574 64.3375 64.5150 64.7589 64.9009 65.1562 65.4185 65.7196 66.0972 66.2011 66.4157 66.5099 66.6450 67.0336 67.2154 67.6860 68.0090 68.1712 68.4901 68.6175 68.7612 69.3887 69.6556 70.0168 70.3005 70.4848 70.7296 70.9188 70.9605 71.1140 71.4009 71.5296 71.7287 72.0307 72.1242 72.2464 72.3857 72.6760 72.6886 72.9842 73.1951 73.4463 73.5395 74.0145 74.2079 74.2536 74.4988 75.0233 75.1428 75.2268 75.5376 75.9226 76.0231 76.3498 76.5564 76.7618 76.8966 77.0017 77.3299 77.5695 77.7056 77.9263 78.0345 78.3642 78.6027 78.7447 78.9604 79.0519 79.2509 79.2917 79.5542 79.9421 80.0685 80.2616 80.3792 80.4600 80.8235 80.9596 81.1983 81.4233 81.5312 81.7636 81.8273 82.1778 82.2370 82.4932 82.6253 82.7170 83.0523 83.1321 83.2762 83.4427 83.5412 83.7904 83.9924 84.1242 84.2622 84.4160 84.4654 84.5698 84.7599 84.9664 85.1102 85.3140 85.4446 85.5457 85.7192 85.7471 86.0498 86.1016 86.3255 86.5108 86.5617 86.7936 86.8687 87.1653 87.3084 87.3265 87.6459 87.6831 87.8598 88.1045 88.2862 88.4253 88.4770 88.6570 88.8200 89.0250 89.1344 89.2842 89.2886 89.5238 89.7719 89.8960 89.9936 90.0575 90.3009 90.3700 90.6563 90.8149 90.9776 91.0699 91.3393 91.3945 91.5715 91.6378 91.7465 91.9291 92.0649 92.2715 92.5278 92.5518 92.7191 92.8820 93.0359 93.2450 93.4758 93.5947 93.6253 93.7939 93.9196 94.1183 94.2609 94.3184 94.5715 94.6616 95.0774 95.1390 95.1794 95.4060 95.4690 95.7692 95.8248 95.9768 96.2925 96.3979 96.6557 96.8971 97.1501 97.2079 97.3131 97.4084 97.6210 97.7268 98.0147 98.3589 98.3947 98.5155 98.5774 98.7665 98.8290 99.1776 99.2448 99.4611 99.6145 99.7683 99.9133 100.0359 100.1067 100.2197 100.4286 100.5597 100.8257 100.9300 101.0211 101.5029 101.5372 101.9225 102.0737 102.2658 102.3461 102.5229 102.7840 103.0671 103.2227 103.2717 103.4789 103.6116 103.8191 104.0952 104.2664 104.5990 104.7115 104.7461 104.9592 105.1356 105.2988 105.4109 105.6473 106.0047 106.2061 106.4119 106.5772 106.7670 107.1223 107.2032 107.2586 107.5638 107.7873 107.8653 107.9457 108.2163 108.3746 108.6088 108.7027 109.0568 109.1698 109.2058 109.4362 109.6277 109.7736 109.9660 110.0643 110.2772 110.3969 110.6836 110.8567 110.9215 111.0466 111.1654 111.5759 111.7253 112.0125 112.0774 112.2748 112.3832 112.4827 112.7675 112.7819 113.1837 113.2403 113.5162 113.6581 113.8152 113.9233 114.1541 114.3387 114.5295 114.7427 114.8390 115.0231 115.2385 115.4274 115.5213 115.5730 115.6985 116.0819 116.2281 116.3787 116.5246 116.7424 117.0452 117.1760 117.3672 117.4639 117.5071 117.7318 117.7938 118.1762 118.3271 118.4830 118.6988 118.7902 118.9557 119.4119 119.4792 119.5871 119.8380 120.2714 120.3818 120.8468 120.9650 121.0497 121.2741 121.6280 121.9758 122.0499 122.3164 122.7353 122.9708 123.3444 123.5346 123.9292 124.1262 124.4626 125.0460 125.1052 125.1847 125.5603 125.9027 125.9563 126.3373 126.4667 126.9900 127.4010 127.6555 127.9446 128.4188 128.7330 129.0056 129.1090 129.6043 129.6905 129.9263 130.0141 130.2537 130.6697 130.8315 131.3243 131.7747 131.9752 132.3563 132.8255 132.9329 133.0725 133.4879 133.9590 134.4152 134.8110 135.1745 135.3276 135.6954 135.7757 135.8864 136.4717 137.1433 137.3474 137.5810 137.8608 137.9212 138.1844 138.3727 138.8316 139.0409 139.5540 139.8458 139.8869 140.2466 140.5654 141.0222 141.2911 141.7738 142.1314 142.2975 142.4327 142.6028 142.8595 143.0160 143.2777 143.5951 143.7977 144.1027 144.2687 144.5505 144.7681 145.0147 145.2186 145.6954 146.1705 146.3228 146.6809 146.7982 146.9581 147.4541 147.8888 148.2355 148.4001 148.6212 148.6936 148.9969 149.0270 149.5047 149.7415 149.9488 150.1272 150.4836 150.5993 150.6878 151.2615 151.4451 151.9067 152.2300 152.6285 153.1082 153.2522 153.5027 153.7812 154.0700 154.1578 154.5248 154.6409 154.9568 155.1610 155.2721 155.3821 155.5562 155.8933 156.3472 156.6896 157.3561 157.5264 158.4285 158.5248 158.7613 159.0877 159.4519 160.1147 160.5199 161.0353 161.6607 161.7995 162.3135 162.7928 163.9640 164.4661 165.1186 165.5947 168.9486 170.6234 171.9862 173.2492 175.1861 177.5954 179.4977 181.4614 185.5734 186.3817 187.3404 188.4465 188.4982 188.6315 188.6480 188.8273 188.8829 188.9321 189.0925 189.1492 189.2039 189.2822 189.4348 189.6900 189.7496 189.8614 190.0402 190.2989 190.6620 190.7751 191.7362 192.3145 192.4517 192.6036 193.1179 193.7224 194.5927 194.9852 195.3084 195.6882 196.2258 196.7230 198.5032 200.7320 201.0345 201.5731 202.8679 203.1695 203.1768 203.4335 203.8793 204.6230 206.3334 206.9934 207.4296 209.4221 210.1518 227.9982 228.6335 228.9924 229.2008 231.0440 232.8432 232.9491 234.0409 235.6600 235.8320 239.1345 240.0557 241.2257 241.7102 243.5782 244.3853 245.8740 245.8934 246.6598 247.1422 247.6031 248.1249 248.3468 248.7890 250.8605 251.7541 260.8067 262.4031 546.5411 618.6862 624.9418 627.2124 627.9922 633.1323 633.8287 635.2980 636.3893 638.8375 640.2845 642.3349 643.3924 645.2773 646.7302 648.7834 649.6071 891.0694 893.1448 1200.6762 1210.1984 1558.4998 1559.9306 1561.5123 1564.8011 1565.5411 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 S F F F F F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.083784 -0.171322 -0.163128 -0.168541 -0.215429 -0.213255 -0.259838 -0.432131 -0.321487 -0.282352 -0.254125 0.087942 -0.009982 0.220506 0.006775 0.111880 -0.309773 -0.304421 -0.062399 0.129479 -0.129096 -0.005767 0.494748 0.372606 0.324733 -0.135722 0.088901 0.129186 0.054769 0.095440 0.094857 0.089059 0.095384 0.102720 0.081489 0.123477 0.113291 0.099739 0.096701 0.120972 0.127652 0.133822 0.126426 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 S F F F F F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 16.0838 9.1713 9.1631 9.1685 9.2154 9.2133 8.2598 8.4321 7.3215 7.2824 6.2541 5.9121 6.0100 5.7795 5.9932 5.8881 6.3098 6.3044 6.0624 5.8705 6.1291 6.0058 5.5053 5.6274 5.6753 6.1357 0.9111 0.8708 0.9452 0.9046 0.9051 0.9109 0.9046 0.8973 0.9185 0.8765 0.8867 0.9003 0.9033 0.8790 0.8723 0.8662 0.8736 16.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0838 -0.1713 -0.1631 -0.1685 -0.2154 -0.2133 -0.2598 -0.4321 -0.3215 -0.2824 -0.2541 0.0879 -0.0100 0.2205 0.0068 0.1119 -0.3098 -0.3044 -0.0624 0.1295 -0.1291 -0.0058 0.4947 0.3726 0.3247 -0.1357 0.0889 0.1292 0.0548 0.0954 0.0949 0.0891 0.0954 0.1027 0.0815 0.1235 0.1133 0.0997 0.0967 0.1210 0.1277 0.1338 0.1264 2.3716 1.1280 1.1479 1.1335 1.0729 1.0639 2.1324 2.0682 3.0656 2.9062 3.8195 3.7773 3.7883 3.3472 3.7534 3.9398 3.9340 3.9332 3.9080 3.9559 3.9512 3.9722 4.5409 4.1924 4.1551 3.8495 1.0408 1.0170 1.0306 1.0038 1.0036 1.0010 1.0034 1.0066 1.0072 1.0102 1.0100 1.0005 1.0056 0.9959 0.9916 0.9940 0.9955 2.3716 1.1280 1.1479 1.1335 1.0729 1.0639 2.1324 2.0682 3.0656 2.9062 3.8195 3.7773 3.7883 3.3472 3.7534 3.9398 3.9340 3.9332 3.9080 3.9559 3.9512 3.9722 4.5409 4.1924 4.1551 3.8495 1.0408 1.0170 1.0306 1.0038 1.0036 1.0010 1.0034 1.0066 1.0072 1.0102 1.0100 1.0005 1.0056 0.9959 0.9916 0.9940 0.9955 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.2225 1.0006 1.1304 1.1774 1.1240 1.0356 1.0572 1.2375 0.8558 1.9454 1.4532 1.4684 1.8633 0.9433 0.9079 0.8905 1.0029 1.0120 0.9237 0.9262 1.0181 1.3287 1.4082 1.3728 0.6963 1.4467 0.8646 0.9989 0.9978 0.9958 0.9884 0.9880 0.9961 0.9931 0.9615 0.9573 0.9762 0.9886 0.9799 0.9840 0.9893 0.9772 0.9784 0.9783 0 18 0 20 1 22 2 22 3 22 4 24 5 24 6 23 6 25 7 23 8 15 8 19 9 18 9 21 10 11 10 12 10 26 10 27 11 16 11 17 11 28 12 13 12 14 13 15 13 18 14 19 14 23 15 22 16 29 16 30 16 31 17 32 17 33 17 34 19 24 20 21 20 35 20 36 21 37 21 38 24 39 25 40 25 41 25 42 -0.024935654 -1777.540901631015 -1.66073 2.30450 0.64377 -46.41356 44.46318 -1.95037 -8.19835 7.91493 -0.28342 2.07334 5.27000