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 O O O 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 1 1 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 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s21;s22;s22;s22;/rC:.0755,-.9411,.1087;.8271,-2.9914,.5685;-4.2869,-.9627,1.6994;2.6604,-.2137,1.7528;2.6572,.2672,.331;2.3573,-1.1887,.6291;3.9656,-.4313,2.4783;1.5531,.2544,2.6662;3.8806,.6161,-.415;1.0301,-1.8035,.4408;3.9547,1.5735,-1.3451;-1.2485,-1.4411,-.0995;5.2391,1.8616,-2.06;2.777,2.4276,-1.7393;-2.0298,-1.6853,1.1825;-2.0099,-.3766,-.8389;-3.1817,-.0903,-.2358;-3.3097,-.9114,.9793;-1.4645,.1666,-2.105;-4.2506,.809,-.646;-4.0991,1.9466,-1.3287;-5.2249,2.8293,-1.7409;1.7892,.8648,.0766;3.1555,-1.8957,.4302;3.8215,-1.1138,3.3177;4.7406,-.857,1.8425;4.3421,.511,2.8807;.6431,.5264,2.1349;1.3013,-.5139,3.3998;1.881,1.1376,3.2171;4.7743,.0402,-.1946;-1.1996,-2.341,-.7198;5.1257,1.7242,-3.1385;5.5442,2.9013,-1.9144;6.0527,1.2206,-1.721;2.4511,3.074,-.9219;3.0252,3.0755,-2.5794;1.9123,1.8309,-2.0362;-1.5075,-1.2834,2.055;-2.2315,-2.7387,1.3755;-2.2576,.4852,-2.7815;-.8449,-.5723,-2.6138;-.8332,1.0391,-1.9168;-5.2522,.5183,-.3402;-3.1044,2.2868,-1.5981;-6.1895,2.4401,-1.4165;-5.104,3.8343,-1.3312;-5.251,2.9422,-2.827; 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 0 Mult 1 NEL 164 Dim 1046 ENuc 1807.9346653052 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 1.762e-05 Time for diagonalization 0.217 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.196 sec Total time needed 0.417 sec 8 8 8 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 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s21;s22;s22;s22;/rC:.0755,-.9411,.1087;.8271,-2.9914,.5685;-4.2869,-.9627,1.6994;2.6604,-.2137,1.7528;2.6572,.2673,.331;2.3573,-1.1887,.6291;3.9656,-.4313,2.4783;1.5531,.2544,2.6662;3.8806,.6161,-.415;1.0301,-1.8035,.4408;3.9547,1.5735,-1.3451;-1.2485,-1.4411,-.0995;5.2391,1.8616,-2.06;2.777,2.4276,-1.7393;-2.0298,-1.6853,1.1825;-2.0099,-.3766,-.8389;-3.1817,-.0903,-.2358;-3.3097,-.9114,.9793;-1.4645,.1666,-2.105;-4.2506,.809,-.646;-4.0991,1.9466,-1.3287;-5.2249,2.8293,-1.7409;1.7892,.8648,.0766;3.1555,-1.8957,.4302;3.8215,-1.1138,3.3177;4.7406,-.857,1.8425;4.3421,.511,2.8807;.6431,.5264,2.1349;1.3013,-.5139,3.3998;1.881,1.1376,3.2171;4.7743,.0402,-.1946;-1.1996,-2.341,-.7198;5.1257,1.7242,-3.1385;5.5442,2.9013,-1.9144;6.0527,1.2206,-1.721;2.4511,3.074,-.9219;3.0252,3.0755,-2.5794;1.9123,1.8309,-2.0362;-1.5075,-1.2834,2.055;-2.2315,-2.7387,1.3755;-2.2576,.4852,-2.7815;-.8449,-.5723,-2.6138;-.8332,1.0391,-1.9168;-5.2522,.5183,-.3402;-3.1044,2.2868,-1.5981;-6.1895,2.4401,-1.4165;-5.104,3.8343,-1.3312;-5.251,2.9422,-2.827; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s21;s22;s22;s22;/rC:.0755,-.9411,.1087;.8271,-2.9914,.5685;-4.2869,-.9627,1.6994;2.6604,-.2137,1.7528;2.6572,.2672,.331;2.3573,-1.1887,.6291;3.9656,-.4313,2.4783;1.5531,.2544,2.6662;3.8806,.6161,-.415;1.0301,-1.8035,.4408;3.9547,1.5735,-1.3451;-1.2485,-1.4411,-.0995;5.2391,1.8616,-2.06;2.777,2.4276,-1.7393;-2.0298,-1.6853,1.1825;-2.0099,-.3766,-.8389;-3.1817,-.0903,-.2358;-3.3097,-.9114,.9793;-1.4645,.1666,-2.105;-4.2506,.809,-.646;-4.0991,1.9466,-1.3287;-5.2249,2.8293,-1.7409;1.7892,.8648,.0766;3.1555,-1.8957,.4302;3.8215,-1.1138,3.3177;4.7406,-.857,1.8425;4.3421,.511,2.8807;.6431,.5264,2.1349;1.3013,-.5139,3.3998;1.881,1.1376,3.2171;4.7743,.0402,-.1946;-1.1996,-2.341,-.7198;5.1257,1.7242,-3.1385;5.5442,2.9013,-1.9144;6.0527,1.2206,-1.721;2.4511,3.074,-.9219;3.0252,3.0755,-2.5794;1.9123,1.8309,-2.0362;-1.5075,-1.2834,2.055;-2.2315,-2.7387,1.3755;-2.2576,.4852,-2.7815;-.8449,-.5723,-2.6138;-.8332,1.0391,-1.9168;-5.2522,.5183,-.3402;-3.1044,2.2868,-1.5981;-6.1895,2.4401,-1.4165;-5.104,3.8343,-1.3312;-5.251,2.9422,-2.827; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 2915 GEPOL Volume 2225.6490 GEPOL Surface-area 1344.2905 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -965.42287354 1807.93466531 -2773.35753884 -4901.62807464 2128.27053580 -0.03773716 -1926.42842663 961.00555310 2.00459656 82.000007579622 82.000007579622 164.000015159245 -95.146387417570 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 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 -524.8412 -523.1943 -523.1510 -283.4774 -282.2697 -281.6127 -280.6321 -280.3217 -280.0065 -279.9831 -279.8658 -279.8236 -279.7769 -279.7109 -279.6299 -279.4924 -279.2594 -279.2299 -279.1631 -279.1625 -279.1438 -279.1370 -33.7933 -31.8027 -31.1920 -27.4243 -26.9626 -25.1349 -25.0262 -23.8322 -23.4793 -23.0753 -22.3512 -21.8321 -21.7322 -21.5437 -21.3198 -20.2282 -19.0237 -18.4886 -18.1013 -17.9400 -17.4010 -16.9834 -16.5658 -16.2879 -15.9996 -15.6503 -15.3095 -15.1372 -15.0173 -14.8148 -14.6249 -14.3486 -14.2228 -14.1486 -13.9931 -13.8284 -13.7612 -13.6980 -13.3996 -13.3305 -13.2779 -12.9927 -12.9820 -12.8015 -12.7086 -12.5794 -12.4640 -12.3375 -12.2057 -11.9074 -11.6808 -11.4471 -11.2728 -11.2152 -10.7994 -10.5846 -9.9920 -9.6812 -8.6961 -8.3454 0.5036 1.9287 2.0067 2.7410 3.0826 3.5931 3.6292 3.9378 3.9724 4.0645 4.2999 4.4563 4.6441 4.6887 4.8861 5.0402 5.0985 5.2239 5.3341 5.3886 5.4563 5.5710 5.6610 5.6801 5.8069 5.9470 6.0116 6.1490 6.2332 6.3899 6.4213 6.4958 6.6932 6.7164 6.7855 6.8969 7.1437 7.1720 7.1984 7.4131 7.4641 7.7010 7.7234 7.8126 7.9737 8.1572 8.3253 8.3882 8.7425 8.7795 8.8604 8.9493 9.0450 9.0915 9.2349 9.3610 9.4373 9.6016 9.7994 9.9766 10.0858 10.2865 10.4768 10.5485 10.5919 10.7154 10.7662 11.0710 11.1705 11.3012 11.3242 11.5561 11.6040 11.6893 11.8091 12.0482 12.0547 12.2091 12.4277 12.5625 12.6096 12.6850 12.8291 13.0155 13.0775 13.1361 13.1611 13.2570 13.4047 13.5250 13.5800 13.6888 13.7516 13.8696 13.9190 13.9783 14.1650 14.2586 14.3118 14.4627 14.6785 14.7079 14.7797 14.8765 14.9097 14.9923 15.0533 15.0658 15.1654 15.2248 15.3717 15.4621 15.4936 15.5859 15.6363 15.7138 15.7687 15.8778 16.0650 16.0849 16.1908 16.2843 16.4637 16.6134 16.7701 16.8858 17.1193 17.2278 17.3197 17.4000 17.4563 17.5882 17.7623 18.0604 18.1944 18.2407 18.3105 18.3197 18.5236 18.5868 18.8173 19.0387 19.1716 19.2227 19.3501 19.4932 19.5675 19.7847 19.9599 20.0579 20.4905 20.5516 20.6464 20.8713 20.9114 21.2163 21.2889 21.6512 21.6856 21.9400 22.1515 22.3566 22.5625 22.7493 22.9503 23.0797 23.3400 23.6023 23.6686 23.7993 24.2077 24.2446 24.4917 24.7111 24.7641 24.8087 25.0310 25.2850 25.4895 25.6092 25.8604 25.9679 26.2651 26.3793 26.5121 26.6842 26.8096 26.8985 27.0723 27.2355 27.2765 27.4942 27.6273 27.6734 27.8963 27.9807 28.0929 28.3104 28.3940 28.6153 28.7124 28.9133 29.0230 29.0945 29.2238 29.3007 29.5400 29.6380 29.7292 29.8380 29.9499 30.0111 30.1663 30.2590 30.4264 30.5543 30.8123 30.8670 30.9805 31.1359 31.1932 31.2496 31.4939 31.5164 31.7358 31.8729 32.0416 32.2198 32.3576 32.4842 32.6668 32.8384 32.9466 32.9589 33.0791 33.1682 33.4643 33.6838 33.8972 34.0018 34.2588 34.4530 34.5376 34.5547 34.6921 34.8659 34.9710 35.0361 35.1292 35.2872 35.4411 35.5796 35.7704 35.9403 36.1311 36.1951 36.5726 36.7177 36.8353 37.0297 37.0799 37.3160 37.4516 37.6689 37.7988 37.9411 38.0074 38.1597 38.3542 38.5650 38.7253 38.8319 38.9269 39.1176 39.2327 39.3988 39.5017 39.7030 39.9341 40.0602 40.2655 40.3830 40.5746 40.6266 40.8809 41.0419 41.1066 41.2696 41.3415 41.4953 41.8446 42.0028 42.0712 42.3153 42.3819 42.4918 42.4974 42.7406 42.7864 42.8905 42.9506 43.0306 43.1049 43.2947 43.3554 43.5271 43.6570 43.7146 43.7986 43.8781 44.0909 44.0993 44.2615 44.3826 44.4444 44.5658 44.6173 44.6962 44.8631 45.0227 45.1316 45.3731 45.4478 45.5315 45.7266 46.0788 46.1476 46.3029 46.3719 46.5262 46.6057 46.9623 47.1738 47.3127 47.5263 47.6626 47.8148 47.8918 48.2273 48.3137 48.5128 48.6397 48.9472 49.2013 49.4437 49.6666 49.8564 49.9569 50.0907 50.3978 50.5343 50.9427 51.2298 51.4642 51.6701 52.0222 52.3089 52.5502 52.8591 52.9581 53.3629 53.6940 53.9070 54.1411 54.3642 54.6581 55.0821 55.6002 55.9378 56.1801 56.4307 56.5724 56.8663 57.4818 57.7157 58.1151 58.3758 58.6296 58.7974 59.0055 59.3027 59.4418 59.7357 59.9725 60.1845 60.2243 60.6821 60.8365 60.9865 61.2864 61.5988 61.7507 62.2633 62.5776 62.8870 63.0752 63.3135 63.4697 64.0792 64.3027 64.3420 64.8703 65.3048 65.7327 65.9869 66.3611 66.4540 66.8794 67.1375 67.3038 67.6879 67.7101 67.8556 68.1637 68.9790 69.2410 69.4218 69.8506 70.1457 70.3894 70.5018 70.7574 70.8700 71.4928 71.7323 71.8819 71.9071 72.1789 72.3133 72.6597 72.7807 72.8457 73.0973 73.2825 73.3352 73.6244 73.6643 73.8584 74.1141 74.2596 74.5020 74.7376 74.9865 75.1388 75.3393 75.8237 75.9431 76.3190 76.4303 76.4957 76.6867 76.8738 77.0280 77.2757 77.5523 77.7762 77.8197 77.9815 78.0662 78.2581 78.2888 78.5152 78.6783 78.7880 78.9973 79.1722 79.2202 79.4594 79.5509 79.6107 79.7168 79.8728 79.9663 80.1234 80.3206 80.4817 80.5485 80.6153 80.8055 80.9504 81.0497 81.1312 81.2715 81.5963 81.7135 81.8597 81.9823 82.1015 82.4440 82.5245 82.6236 82.6676 82.8520 82.9470 83.0455 83.1994 83.3097 83.6031 83.7439 83.8041 83.9289 84.1417 84.1994 84.4282 84.4650 84.7266 84.8109 84.9616 85.0355 85.2294 85.2952 85.4639 85.7034 85.8155 85.8632 86.0022 86.1356 86.3150 86.4421 86.6211 86.7861 86.8459 86.8916 86.9889 87.1570 87.2609 87.5160 87.6980 87.9183 88.0032 88.1813 88.3007 88.3413 88.6663 88.8023 88.9248 89.0344 89.2695 89.4409 89.5337 89.6657 89.8804 89.9959 90.1183 90.2226 90.3139 90.5124 90.7091 90.8369 90.9745 91.0752 91.3846 91.5836 91.7207 92.0583 92.1273 92.3282 92.6209 92.9065 93.0280 93.0764 93.2243 93.3100 93.4718 93.6710 93.7362 93.8068 93.9662 94.0354 94.1549 94.3186 94.4381 94.6102 94.7961 94.8662 95.1559 95.2616 95.3344 95.3780 95.5695 95.7861 95.8665 95.9677 96.1482 96.2448 96.4622 96.6467 96.8352 96.9021 97.1084 97.3036 97.3898 97.5582 97.6087 97.8083 98.0306 98.1449 98.2415 98.4359 98.5233 98.6592 98.7441 98.9186 99.1879 99.2761 99.3690 99.5579 99.7759 99.8312 99.9988 100.2060 100.3187 100.4429 100.5710 100.7402 100.8673 101.0995 101.1329 101.2416 101.5573 101.5983 101.8231 101.8929 102.0550 102.0592 102.1969 102.5069 102.8474 102.9137 103.0170 103.2113 103.4389 103.4770 103.8476 103.8915 104.2094 104.3745 104.5319 104.6898 104.8375 105.2100 105.3500 105.9267 106.1074 106.1720 106.3790 106.6971 106.7170 106.8487 107.1664 107.5849 107.6574 107.7904 108.0221 108.0960 108.1354 108.4080 108.4609 108.6428 108.6759 108.9287 109.1430 109.3474 109.6242 109.6967 109.7958 110.0131 110.0635 110.1040 110.3480 110.4376 110.5348 110.6970 110.8234 110.9320 111.1224 111.2699 111.3932 111.5352 111.6029 111.7182 111.8696 111.9267 112.0453 112.1793 112.3086 112.5583 112.6985 112.8978 113.0970 113.3536 113.4178 113.4883 113.6105 113.6653 113.8181 114.0311 114.1508 114.3073 114.5532 114.6122 114.8298 114.9274 115.1287 115.1905 115.2596 115.4421 115.5201 115.6675 115.8137 116.2109 116.2256 116.3511 116.5451 116.8174 116.9096 117.1315 117.2541 117.3622 117.5610 117.5933 117.8164 118.0074 118.1488 118.3925 118.6403 118.7879 118.9271 119.1302 119.3489 119.5393 119.7073 119.8449 120.0516 120.1244 120.2725 120.3699 121.0180 121.1916 121.4536 121.5996 121.7854 121.9211 122.1378 122.2246 122.5084 122.5900 122.8976 122.9978 123.0839 123.2088 123.5014 123.6243 123.7861 123.9233 124.1828 124.2760 124.5545 124.6345 124.8156 125.0432 125.2304 125.3754 125.8618 125.9937 126.2627 126.5192 127.0233 127.1374 127.6520 128.0645 128.1748 128.2249 128.4258 129.1192 129.2872 129.3831 129.6454 129.9325 130.1200 130.4209 130.5423 130.6743 130.7013 131.1549 131.2337 131.5247 131.7543 131.7813 132.0050 132.2479 132.5038 132.7002 133.0318 133.3437 133.5420 133.5698 133.6879 133.9684 134.0545 134.4698 134.7214 134.9373 135.1879 135.3165 135.5267 135.9117 136.1364 136.4643 136.7755 137.0193 137.5909 138.0330 138.3125 138.6273 138.7544 139.1343 139.3215 139.8194 140.2052 140.3449 140.7205 141.0000 141.1011 141.3492 141.5021 141.6500 141.8476 142.1547 142.3589 142.7957 142.9481 143.1528 143.2217 143.3764 143.5265 143.8429 144.0026 144.0590 144.4084 144.7795 144.8869 145.0721 145.1804 145.3121 145.7143 145.8411 146.1206 146.2210 146.6993 146.8376 147.2200 147.4192 147.5339 147.7721 147.9227 148.1041 148.1719 148.4135 148.6184 148.7782 148.9400 149.0096 149.0625 149.3806 149.4411 149.7277 150.0044 150.1841 150.3198 150.5119 150.6009 150.8331 151.0384 151.3656 151.4658 151.9477 151.9885 152.4086 152.5456 152.6249 152.7013 152.8828 153.1228 153.6793 153.7981 153.9957 154.3745 154.8251 155.1770 155.7002 156.2174 156.5552 156.7430 156.8292 157.0262 157.1396 157.4643 157.7403 157.8715 158.0557 158.4156 158.7455 158.9278 159.0414 159.1672 159.5184 159.6342 159.9080 160.3469 160.4912 161.7393 161.9897 162.9337 163.8509 166.4592 168.4373 169.1049 169.9019 171.3540 172.3506 172.9724 175.4851 176.4863 177.1679 177.9631 178.8308 181.4221 182.2595 186.0123 187.2105 187.5787 188.1277 188.4234 193.1153 193.9479 195.1556 195.8278 196.1473 198.5564 206.2994 208.6564 614.6312 624.1032 626.1477 626.5601 630.8698 633.5790 638.4852 640.0760 640.4967 641.7588 642.9816 643.8237 645.2909 645.8551 646.0911 647.5289 649.8418 650.1029 651.2143 1198.5163 1198.9598 1214.1080 -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 43 44 45 46 47 O O O 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 -0.284452 -0.496941 -0.480687 0.094446 0.066181 -0.106935 -0.285287 -0.273999 -0.318792 0.430203 -0.006191 0.213569 -0.227290 -0.284535 -0.129405 -0.043065 0.013003 0.304961 -0.318233 -0.246523 -0.083496 -0.214772 0.096485 0.094346 0.098088 0.090601 0.097755 0.085674 0.102181 0.100066 0.120059 0.112472 0.096636 0.098902 0.085821 0.106652 0.097335 0.095985 0.110610 0.105290 0.119537 0.115858 0.121966 0.113139 0.133410 0.086528 0.096984 0.095858 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 O O O 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 8.2845 8.4969 8.4807 5.9056 5.9338 6.1069 6.2853 6.2740 6.3188 5.5698 6.0062 5.7864 6.2273 6.2845 6.1294 6.0431 5.9870 5.6950 6.3182 6.2465 6.0835 6.2148 0.9035 0.9057 0.9019 0.9094 0.9022 0.9143 0.8978 0.8999 0.8799 0.8875 0.9034 0.9011 0.9142 0.8933 0.9027 0.9040 0.8894 0.8947 0.8805 0.8841 0.8780 0.8869 0.8666 0.9135 0.9030 0.9041 8.0000 8.0000 8.0000 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 -0.2845 -0.4969 -0.4807 0.0944 0.0662 -0.1069 -0.2853 -0.2740 -0.3188 0.4302 -0.0062 0.2136 -0.2273 -0.2845 -0.1294 -0.0431 0.0130 0.3050 -0.3182 -0.2465 -0.0835 -0.2148 0.0965 0.0943 0.0981 0.0906 0.0978 0.0857 0.1022 0.1001 0.1201 0.1125 0.0966 0.0989 0.0858 0.1067 0.0973 0.0960 0.1106 0.1053 0.1195 0.1159 0.1220 0.1131 0.1334 0.0865 0.0970 0.0959 2.1135 2.0000 2.0143 3.7187 3.7274 3.8540 3.9131 3.9012 3.8942 4.1419 3.6915 3.7682 3.9224 3.9444 3.9227 3.7419 3.4734 4.0526 3.9623 3.8834 3.8529 3.9505 1.0166 1.0303 1.0006 1.0069 1.0008 1.0153 0.9993 1.0012 1.0109 1.0162 0.9928 0.9925 1.0098 0.9946 1.0048 0.9975 1.0176 1.0261 0.9993 1.0034 0.9878 1.0279 0.9990 1.0082 0.9960 0.9970 2.1135 2.0000 2.0143 3.7187 3.7274 3.8540 3.9131 3.9012 3.8942 4.1419 3.6915 3.7682 3.9224 3.9444 3.9227 3.7419 3.4734 4.0526 3.9623 3.8834 3.8529 3.9505 1.0166 1.0303 1.0006 1.0069 1.0008 1.0153 0.9993 1.0012 1.0109 1.0162 0.9928 0.9925 1.0098 0.9946 1.0048 0.9975 1.0176 1.0261 0.9993 1.0034 0.9878 1.0279 0.9990 1.0082 0.9960 0.9970 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1833 0.8291 1.8368 1.9660 0.8906 0.8935 0.9485 0.9386 0.8898 0.9904 1.0004 1.0404 1.0005 0.9888 0.9929 0.9944 0.9908 0.9948 0.9889 1.8706 0.9720 0.9529 0.9241 0.9487 0.9729 0.9539 0.9809 0.9821 1.0027 0.9893 1.0035 0.9942 1.0130 0.9689 0.9666 1.6603 0.9501 1.0181 0.9610 0.9975 0.9861 0.9726 1.8735 0.9769 0.9695 0.9814 0.9982 0.9793 0.9755 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 20 21 20 44 21 45 21 46 21 47 -0.022633275 -965.445506811241 15.54424 -13.94003 1.60421 18.17638 -16.19870 1.97769 -7.27648 5.53322 -1.74326 3.08605 7.84412