Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 43 44 45 46 47 N C C C C C 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 H H H H H H H H H 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.0758,-.2253,-.6471;.5681,1.0429,-.0181;1.557,1.6307,.9427;2.719,2.3156,.4793;3.6483,2.8058,1.4365;-5.4342,-3.3709,-.5977;.2486,-.6429,-1.8322;1.3412,1.4927,2.2901;2.9948,2.5331,-.893;1.237,-1.3203,.338;3.3872,2.6343,2.8159;2.2529,2.0004,3.2351;4.8199,3.4634,.9958;-5.3808,-4.6429,.2554;-6.208,-3.6491,-1.8916;-6.1186,-2.2458,.1857;-1.1568,-.9734,-1.4717;4.135,3.1788,-1.2888;5.0636,3.6424,-.3376;-4.0691,-2.9564,-.9299;-1.611,-2.2294,-1.5003;-2.9454,-2.6017,-1.1919;-.3588,.7906,.4942;.3246,1.7251,-.8324;.2933,.1884,-2.5362;.7595,-1.4968,-2.274;.4541,.9766,2.6365;2.2979,2.203,-1.6535;.2854,-1.5134,.8243;1.9779,-1.0307,1.0762;1.5772,-2.2107,-.1831;4.1009,3.0185,3.5343;2.051,1.8771,4.2906;5.5229,3.8252,1.7361;-4.833,-4.4766,1.1835;-4.9012,-5.4617,-.2819;-6.394,-4.956,.5129;-5.7427,-4.4481,-2.4694;-7.2269,-3.9566,-1.6502;-6.2641,-2.7607,-2.5212;-5.5872,-2.0275,1.1126;-6.1695,-1.3284,-.4015;-7.1377,-2.54,.4419;-1.8203,-.1565,-1.2119;4.3232,3.3364,-2.3426;5.964,4.1443,-.6657;-.9338,-3.0348,-1.7714;2.0053,-.0332,-1.0303; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 158 Dim 1046 ENuc 1612.5179483787 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 4.409e-06 Time for diagonalization 1.567 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.827 sec Total time needed 2.652 sec 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.0758,-.2253,-.6471;.5681,1.0429,-.0181;1.557,1.6307,.9427;2.719,2.3156,.4793;3.6483,2.8058,1.4365;-5.4342,-3.3709,-.5977;.2486,-.6429,-1.8322;1.3412,1.4927,2.2901;2.9948,2.5331,-.893;1.237,-1.3203,.338;3.3872,2.6343,2.8159;2.2529,2.0004,3.2351;4.8199,3.4634,.9958;-5.3808,-4.6429,.2554;-6.208,-3.6491,-1.8916;-6.1186,-2.2458,.1857;-1.1568,-.9734,-1.4717;4.135,3.1788,-1.2888;5.0636,3.6424,-.3376;-4.0691,-2.9564,-.9299;-1.611,-2.2294,-1.5003;-2.9454,-2.6017,-1.1919;-.3588,.7906,.4942;.3246,1.7251,-.8324;.2933,.1884,-2.5362;.7595,-1.4968,-2.274;.4541,.9766,2.6365;2.2979,2.203,-1.6535;.2854,-1.5134,.8243;1.9779,-1.0307,1.0762;1.5772,-2.2107,-.1831;4.1009,3.0185,3.5343;2.051,1.8771,4.2906;5.5229,3.8252,1.7361;-4.833,-4.4766,1.1835;-4.9012,-5.4617,-.2819;-6.394,-4.956,.5129;-5.7427,-4.4481,-2.4694;-7.2269,-3.9566,-1.6502;-6.2641,-2.7607,-2.5212;-5.5872,-2.0275,1.1126;-6.1695,-1.3284,-.4015;-7.1377,-2.54,.4419;-1.8203,-.1565,-1.2119;4.3232,3.3364,-2.3426;5.964,4.1443,-.6657;-.9338,-3.0348,-1.7714;2.0053,-.0332,-1.0302; 1 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" 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.0758,-.2253,-.6471;.5681,1.0429,-.0181;1.557,1.6307,.9427;2.719,2.3156,.4793;3.6483,2.8058,1.4365;-5.4342,-3.3709,-.5977;.2486,-.6429,-1.8322;1.3412,1.4927,2.2901;2.9948,2.5331,-.893;1.237,-1.3203,.338;3.3872,2.6343,2.8159;2.2529,2.0004,3.2351;4.8199,3.4634,.9958;-5.3808,-4.6429,.2554;-6.208,-3.6491,-1.8916;-6.1186,-2.2458,.1857;-1.1568,-.9734,-1.4717;4.135,3.1788,-1.2888;5.0636,3.6424,-.3376;-4.0691,-2.9564,-.9299;-1.611,-2.2294,-1.5003;-2.9454,-2.6017,-1.1919;-.3588,.7906,.4942;.3246,1.7251,-.8324;.2933,.1884,-2.5362;.7595,-1.4968,-2.274;.4541,.9766,2.6365;2.2979,2.203,-1.6535;.2854,-1.5134,.8243;1.9779,-1.0307,1.0762;1.5772,-2.2107,-.1831;4.1009,3.0185,3.5343;2.051,1.8771,4.2906;5.5229,3.8252,1.7361;-4.833,-4.4766,1.1835;-4.9012,-5.4617,-.2819;-6.394,-4.956,.5129;-5.7427,-4.4481,-2.4694;-7.2269,-3.9566,-1.6502;-6.2641,-2.7607,-2.5212;-5.5872,-2.0275,1.1126;-6.1695,-1.3284,-.4015;-7.1377,-2.54,.4419;-1.8203,-.1565,-1.2119;4.3232,3.3364,-2.3426;5.964,4.1443,-.6657;-.9338,-3.0348,-1.7714;2.0053,-.0332,-1.0303; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 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 2848 GEPOL Volume 2259.0402 GEPOL Surface-area 1318.2700 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.1s -870.49868858 1612.51794838 -2483.01663696 -4356.24109083 1873.22445387 -0.11024322 -1736.71620625 866.21751767 2.00494237 79.000080126325 79.000080126325 158.000160252651 -89.068340729064 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -395.8402 -281.2047 -281.2010 -280.7193 -280.5578 -280.5299 -280.3159 -280.2966 -280.1981 -280.1691 -279.9455 -279.8923 -279.8864 -279.8427 -279.8372 -279.8307 -279.8165 -279.7864 -279.6936 -279.2180 -279.2138 -279.2074 -30.8933 -27.4433 -26.0579 -25.9581 -25.6168 -24.9411 -23.8584 -23.5614 -23.5362 -22.9483 -22.3438 -21.7673 -21.7629 -21.3675 -20.1440 -19.8929 -19.4630 -19.3361 -18.6560 -17.9157 -17.3494 -16.9788 -16.7886 -16.6827 -16.3871 -15.9365 -15.6819 -15.1155 -15.0056 -14.7460 -14.7079 -14.6627 -14.2623 -14.1324 -13.9161 -13.7260 -13.6701 -13.5348 -13.3922 -13.2695 -13.2658 -13.2341 -12.7582 -12.6309 -12.4311 -12.2632 -12.0637 -11.9331 -11.7792 -11.7639 -11.5657 -11.5005 -10.5451 -9.8362 -9.1803 -8.9885 -8.3656 0.3600 0.8639 1.2482 2.2819 2.9333 3.1905 3.3490 3.7041 3.8215 4.0741 4.2949 4.3871 4.4373 4.5908 4.6241 4.6815 4.7527 4.8159 4.9562 5.0233 5.0901 5.1919 5.2385 5.3373 5.3856 5.5154 5.5743 5.7102 5.7896 5.9876 6.1252 6.3268 6.3483 6.6141 6.6984 6.7737 6.7950 6.8600 6.9688 7.1651 7.1944 7.2178 7.3565 7.4964 7.5197 7.6557 7.7819 7.9929 8.0503 8.1280 8.3568 8.3626 8.5561 8.6649 8.7463 8.8000 9.0181 9.1011 9.2682 9.4781 9.4934 9.7103 9.7304 9.8310 9.8985 9.9118 10.1278 10.2489 10.2963 10.3466 10.4984 10.6959 10.7331 10.7979 10.9418 11.0799 11.1499 11.3704 11.5929 11.7699 11.8968 12.0408 12.1266 12.2315 12.3828 12.4476 12.4804 12.5816 12.6148 12.7601 12.8250 12.9516 13.0528 13.2065 13.4008 13.5016 13.5651 13.6208 13.7296 13.7758 13.8780 13.9688 14.0015 14.2432 14.2937 14.3290 14.3871 14.5022 14.5243 14.6923 14.6970 14.7901 14.8343 14.8840 14.9489 15.0127 15.1353 15.2815 15.4124 15.5199 15.5554 15.6132 15.7495 15.8165 15.9256 16.1263 16.1328 16.3320 16.4431 16.5578 16.6248 16.8516 16.9548 17.1228 17.2620 17.3478 17.6255 17.7352 17.9053 18.0720 18.3525 18.4965 18.6536 18.8015 18.9708 19.0042 19.2051 19.4037 19.5771 19.7387 19.9182 19.9436 20.1773 20.3188 20.7514 20.8997 20.9339 21.0729 21.1076 21.2359 21.4578 21.5346 21.6643 21.8213 21.8970 22.0919 22.2136 22.2812 22.5483 22.7157 22.8376 23.0320 23.1312 23.3206 23.4383 23.5334 23.6249 23.6431 23.6827 23.8011 23.9392 24.3690 24.4607 24.4980 24.7306 24.9890 25.0243 25.1044 25.3042 25.4366 25.6519 26.1314 26.2771 26.3016 26.5418 26.6337 26.9510 27.0375 27.2280 27.3403 27.5046 27.5898 27.7859 27.9926 28.0207 28.1498 28.1765 28.2832 28.4398 28.6523 28.6867 28.8499 28.9359 28.9557 29.1741 29.2128 29.4453 29.5654 29.6533 29.6946 29.8232 30.0879 30.2315 30.5659 30.6764 30.8272 30.9223 31.0261 31.1768 31.2801 31.6060 31.8257 31.9014 32.2464 32.2979 32.3223 32.5438 32.7105 32.8008 32.9876 33.2844 33.3650 33.4659 33.5979 33.6718 33.7956 33.9122 34.0855 34.2220 34.3374 34.5304 34.6387 34.7583 34.7871 34.9417 35.0530 35.2093 35.4195 35.5682 35.6730 35.7513 35.9108 35.9635 36.2077 36.3674 36.5585 36.7961 36.9306 37.0802 37.1362 37.3525 37.4482 37.6021 37.8006 38.0200 38.0801 38.1620 38.2148 38.2482 38.3597 38.5328 38.6681 38.8790 39.0944 39.1433 39.2922 39.4897 39.5950 39.6658 39.8900 40.0233 40.1924 40.2709 40.4833 40.7612 40.8137 40.9565 41.1532 41.3162 41.4377 41.6480 41.7432 41.8999 41.9753 42.0745 42.1548 42.2385 42.3430 42.5388 42.6211 42.7054 42.8541 43.0243 43.1155 43.2334 43.5544 43.6039 43.6571 43.7192 43.9359 44.1362 44.3748 44.5119 44.5355 44.7490 44.8980 44.9590 45.1712 45.2355 45.3589 45.5453 45.8518 46.0056 46.1175 46.1710 46.2387 46.5409 46.7502 46.8504 46.9163 46.9676 47.3327 47.5509 47.6054 47.6723 47.8947 48.1224 48.2807 48.5487 48.6345 48.6827 48.8305 49.0740 49.1762 49.3475 49.3821 49.5822 49.7077 49.9421 50.3961 50.5093 50.8020 51.1698 51.2585 51.4883 51.6316 51.7781 51.9601 52.0809 52.1115 52.6994 53.3773 53.4989 54.0828 54.2306 54.4638 54.6081 54.9060 55.0985 55.2869 55.3517 55.6556 55.9822 56.3403 56.6059 57.0945 57.4006 57.8276 58.0208 58.1293 58.5116 58.6151 58.8014 58.9335 59.2186 59.3329 59.4939 59.6460 59.6843 59.7795 60.2848 60.6223 61.0327 61.6440 61.8672 62.3991 62.5259 62.5833 62.5872 62.8056 63.5063 64.0590 64.1661 64.3024 64.5141 64.7579 65.5029 66.0573 66.2161 66.3826 66.7093 66.9264 67.1863 67.3512 67.7350 68.0006 68.6076 68.9339 69.1736 69.3148 69.5296 69.8289 70.2201 70.5615 70.7586 70.9472 71.2100 71.3907 71.7267 71.8233 72.0987 72.3959 72.4248 72.6892 72.9925 73.1613 73.2943 73.4513 73.8052 73.8521 73.9789 74.4155 74.6316 74.8496 75.1943 75.3895 75.5379 75.6408 75.7931 75.8730 76.1477 76.2475 76.5177 76.7181 76.8828 77.0204 77.2132 77.2751 77.3243 77.3785 77.6419 77.7326 78.0958 78.2881 78.5295 78.6635 78.8413 78.9458 79.1086 79.1767 79.2546 79.4509 79.4830 79.6566 79.7578 79.7839 80.0093 80.2559 80.3973 80.5727 80.8400 80.8758 80.9152 80.9790 81.0905 81.3742 81.5595 81.6355 81.7422 81.9816 82.0990 82.1380 82.2917 82.4366 82.6179 82.8991 83.0584 83.2058 83.2079 83.4727 83.5493 83.5937 83.9008 83.9346 84.0103 84.1400 84.2800 84.3852 84.5084 84.6325 84.7252 84.8912 84.9235 84.9600 85.2437 85.3131 85.3462 85.4378 85.5534 85.6019 85.7485 86.0983 86.1620 86.3063 86.4240 86.4909 86.6694 86.7049 86.7251 86.8911 86.9246 87.0588 87.2707 87.4396 87.5678 87.8147 88.0107 88.0443 88.2403 88.3990 88.5333 88.8289 88.9435 89.0120 89.1161 89.2808 89.3981 89.4967 89.5417 89.6630 89.9256 90.0523 90.3447 90.6164 90.6188 90.7534 90.7961 90.8539 91.1786 91.3848 91.7465 91.8725 92.0408 92.1140 92.2169 92.2814 92.4326 92.4998 92.7220 92.9207 93.1166 93.3121 93.4681 93.5178 93.6151 93.7214 93.7275 93.9091 94.1187 94.2752 94.3988 94.4238 94.4734 94.6059 94.8499 94.9668 95.0928 95.1504 95.1894 95.2453 95.4519 95.8510 95.9177 96.0486 96.1583 96.3203 96.4463 96.4546 96.8809 97.0017 97.1208 97.2289 97.4047 97.4456 97.5960 97.8116 98.0304 98.0921 98.3071 98.4656 98.5597 98.6902 98.9288 99.0695 99.2003 99.3774 99.8239 99.8720 100.0166 100.0911 100.1605 100.2683 100.3702 100.5198 100.6242 100.6872 101.0396 101.1964 101.5686 101.7069 101.8990 102.1744 102.2541 102.4152 102.5176 102.7527 102.8190 102.9756 103.2355 103.4106 103.5205 103.7706 103.8419 103.8948 104.0594 104.2259 104.3042 104.4896 104.7468 104.8740 105.0471 105.1268 105.1966 105.5645 105.6685 105.9145 106.0297 106.2165 106.4395 106.5391 106.7246 106.7971 106.8771 107.0146 107.1965 107.4274 107.6431 107.8064 108.1495 108.2181 108.4208 108.8303 109.0345 109.0858 109.1549 109.4291 109.5834 109.8299 109.9510 109.9562 110.1980 110.2639 110.2999 110.5162 110.7273 110.7362 110.9492 111.0493 111.1848 111.3417 111.6157 111.7333 112.1313 112.2630 112.4362 112.5807 112.7985 112.9641 113.1662 113.3403 113.3815 113.5127 113.6972 114.1245 114.3239 114.3914 114.5224 114.6566 114.7349 114.8110 114.8552 115.0476 115.2700 115.4120 115.4625 115.6276 115.8684 115.8947 116.0145 116.1228 116.1533 116.3443 116.5619 116.5949 116.6596 116.7378 116.8489 116.9454 117.1276 117.2471 117.2903 117.4096 117.7332 117.9253 117.9752 118.0265 118.1380 118.4181 118.4840 118.6120 118.7420 118.8460 118.9939 119.4329 119.6341 119.7122 119.7545 120.0960 120.3058 120.6019 120.7214 120.7971 120.8566 120.9833 121.2775 121.3224 121.5321 121.7154 122.0305 122.2660 122.6605 122.7370 122.8021 123.1851 123.2916 123.6171 123.7735 123.9404 124.1070 124.3275 124.5941 124.8198 124.9399 125.1966 125.2779 125.6474 125.9234 126.1604 126.4095 126.8916 127.4498 127.5949 128.0039 128.4405 128.4797 128.5125 128.7168 128.8877 128.9513 129.2648 129.6345 129.6466 129.7991 129.9211 130.1062 130.4246 130.5286 130.6167 130.8460 130.9528 131.0600 131.2073 131.3647 131.8121 132.0875 132.2616 132.3866 132.7744 132.9259 133.0840 133.2598 133.5079 133.5798 133.6793 133.7984 133.9226 134.1802 134.4006 134.5526 134.9235 135.0993 135.3372 135.4781 135.7209 136.0801 136.5423 137.0923 137.3850 137.4651 137.7806 138.0845 138.3489 138.6908 139.0508 139.3502 139.3820 140.1190 140.1610 140.6310 140.7170 141.1661 141.2945 142.1847 142.6792 142.8633 142.9057 143.3701 143.4689 143.8875 144.0396 144.5667 144.7477 144.7531 144.8485 144.9502 145.1574 145.6112 145.6550 145.8802 146.1310 146.4707 146.8157 146.9841 147.2117 147.4999 147.5805 147.6374 148.1039 148.1972 148.2800 148.4327 148.4650 148.5187 148.6830 148.9596 149.0796 149.5395 149.6920 149.8493 150.0365 150.0750 150.2232 150.4027 150.6596 150.9277 151.1343 151.2564 151.8854 152.2680 152.4743 152.8094 153.1679 153.6849 154.1077 154.1804 154.5861 154.7120 155.2273 155.3823 155.9443 156.1273 156.6748 156.7284 156.9084 157.0307 157.2702 157.5885 158.2029 158.2252 158.3181 158.3735 158.8454 159.0424 159.4873 160.2311 160.3576 160.4660 160.9087 161.6874 162.5406 163.2714 164.1259 164.5413 165.6271 166.5081 167.2572 168.3672 169.0718 170.3862 170.6465 171.1678 173.9212 178.1822 184.6065 188.2380 617.2130 625.2063 626.7489 631.1131 632.6182 633.7852 635.1522 636.3737 637.1800 638.5923 639.5411 640.8886 643.3134 646.1632 646.2076 648.3061 650.4814 650.9186 651.4043 664.3916 666.1298 901.3361 1.0000000 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 43 44 45 46 47 N C C C C C 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 H H H H H H H H H 0.211598 -0.084533 0.015746 -0.078009 -0.043091 0.065668 -0.060068 -0.130173 -0.231122 -0.220918 -0.133778 -0.132913 -0.088966 -0.290032 -0.289639 -0.291827 -0.185617 -0.144487 -0.156046 -0.264909 -0.193086 0.229604 0.144558 0.165947 0.144704 0.143977 0.146756 0.152420 0.140915 0.149278 0.148996 0.146916 0.160829 0.146588 0.101448 0.101526 0.098098 0.101976 0.098416 0.101972 0.101620 0.101220 0.097767 0.150328 0.159818 0.161883 0.143978 0.184664 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 N C C C C C 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 H H H H H H H H H 6.7884 6.0845 5.9843 6.0780 6.0431 5.9343 6.0601 6.1302 6.2311 6.2209 6.1338 6.1329 6.0890 6.2900 6.2896 6.2918 6.1856 6.1445 6.1560 6.2649 6.1931 5.7704 0.8554 0.8341 0.8553 0.8560 0.8532 0.8476 0.8591 0.8507 0.8510 0.8531 0.8392 0.8534 0.8986 0.8985 0.9019 0.8980 0.9016 0.8980 0.8984 0.8988 0.9022 0.8497 0.8402 0.8381 0.8560 0.8153 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2116 -0.0845 0.0157 -0.0780 -0.0431 0.0657 -0.0601 -0.1302 -0.2311 -0.2209 -0.1338 -0.1329 -0.0890 -0.2900 -0.2896 -0.2918 -0.1856 -0.1445 -0.1560 -0.2649 -0.1931 0.2296 0.1446 0.1659 0.1447 0.1440 0.1468 0.1524 0.1409 0.1493 0.1490 0.1469 0.1608 0.1466 0.1014 0.1015 0.0981 0.1020 0.0984 0.1020 0.1016 0.1012 0.0978 0.1503 0.1598 0.1619 0.1440 0.1847 3.6025 3.8138 3.5050 3.9166 3.8763 4.0224 3.8854 3.9085 3.9510 3.8850 3.9286 3.8916 3.8677 3.8949 3.8949 3.8951 3.8699 3.9195 3.9070 4.0867 3.9854 3.6734 0.9971 0.9797 1.0004 0.9966 1.0013 1.0042 0.9895 0.9889 0.9935 1.0035 0.9898 1.0039 1.0052 1.0053 1.0031 1.0055 1.0028 1.0052 1.0052 1.0056 1.0034 1.0046 0.9921 0.9888 1.0012 0.9870 3.6025 3.8138 3.5050 3.9166 3.8763 4.0224 3.8854 3.9085 3.9510 3.8850 3.9286 3.8916 3.8677 3.8949 3.8949 3.8951 3.8699 3.9195 3.9070 4.0867 3.9854 3.6734 0.9971 0.9797 1.0004 0.9966 1.0013 1.0042 0.9895 0.9889 0.9935 1.0035 0.9898 1.0039 1.0052 1.0053 1.0031 1.0055 1.0028 1.0052 1.0052 1.0056 1.0034 1.0046 0.9921 0.9888 1.0012 0.9870 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8858 0.8529 0.8832 0.9453 0.8630 0.9888 0.9968 1.1838 1.4869 1.3344 1.2613 1.2338 1.2597 0.9383 0.9386 0.9372 1.3925 -0.2730 0.9800 0.9848 0.9928 1.2894 0.9884 1.5908 0.9509 0.9721 0.9714 0.9735 1.5687 0.9693 0.9850 1.5577 0.9697 0.9876 0.9870 0.9915 0.9870 0.9910 0.9872 0.9877 0.9877 0.9920 1.8507 0.9753 1.2761 0.9817 0.9818 2.7442 1.1677 0.9543 0 1 0 6 0 9 0 47 1 2 1 22 1 23 2 3 2 7 3 4 3 8 4 10 4 12 5 13 5 14 5 15 5 19 5 21 6 16 6 24 6 25 7 11 7 26 8 17 8 27 9 28 9 29 9 30 10 11 10 31 11 32 12 18 12 33 13 34 13 35 13 36 14 37 14 38 14 39 15 40 15 41 15 42 16 20 16 43 17 18 17 44 18 45 19 21 20 21 20 46 -0.020614123 -870.519302707514 -24.02305 25.68529 1.66224 -18.37280 17.88737 -0.48543 -3.67179 2.72436 -0.94743 1.97391 5.01727