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:-.3772,-.7224,-.0204;.7976,-.1718,-1.8509;-4.5636,-2.5953,.3391;2.5492,1.2228,.3832;3.2486,.0268,-.1874;1.8307,-.1178,.3058;2.9234,1.6865,1.7683;2.1587,2.3522,-.5376;4.3384,-.6712,.5393;.7322,-.3303,-.6529;5.6422,-.5227,.2893;-1.5656,-1.012,-.7678;6.6742,-1.2867,1.061;6.186,.4002,-.7571;-2.2319,-2.2718,-.2398;-2.5749,.0888,-.5659;-3.7496,-.3901,-.1082;-3.6512,-1.8504,.0407;-2.2238,1.4852,-.9146;-4.9961,.3038,.1864;-5.0988,1.5231,.72;-6.3903,2.1991,1.0224;3.3476,.0465,-1.2688;1.6979,-.6142,1.2612;3.1299,.8597,2.4467;3.8169,2.3127,1.7276;2.1214,2.2835,2.2055;2.037,2.0423,-1.5733;1.227,2.8199,-.2122;2.9333,3.121,-.5194;4.041,-1.3513,1.3325;-1.3243,-1.1019,-1.8287;7.2823,-1.9046,.3954;7.3656,-.609,1.5682;6.2276,-1.9386,1.8114;6.8707,1.1236,-.3074;6.7686,-.1524,-1.4984;5.415,.9593,-1.284;-1.7704,-2.6147,.689;-2.2003,-3.1016,-.9461;-3.1091,2.0916,-1.1;-1.5866,1.5161,-1.7987;-1.6662,1.9617,-.1045;-5.9068,-.2516,-.0218;-4.199,2.0706,.9827;-7.2472,1.5891,.7385;-6.4699,2.4261,2.0876;-6.4631,3.1546,.4992; 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 1764.8036814500 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 1.746e-05 Time for diagonalization 0.214 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.193 sec Total time needed 0.411 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:-.3772,-.7224,-.0204;.7976,-.1718,-1.8509;-4.5636,-2.5953,.3391;2.5492,1.2228,.3832;3.2486,.0268,-.1874;1.8307,-.1178,.3058;2.9234,1.6865,1.7683;2.1587,2.3522,-.5376;4.3384,-.6712,.5393;.7322,-.3303,-.6529;5.6422,-.5227,.2893;-1.5656,-1.012,-.7678;6.6742,-1.2867,1.061;6.186,.4002,-.7571;-2.2319,-2.2718,-.2398;-2.5749,.0888,-.5659;-3.7496,-.3901,-.1082;-3.6512,-1.8504,.0407;-2.2238,1.4852,-.9146;-4.9961,.3038,.1864;-5.0988,1.5231,.72;-6.3903,2.1991,1.0224;3.3476,.0465,-1.2688;1.6979,-.6142,1.2612;3.1299,.8597,2.4467;3.8169,2.3127,1.7276;2.1214,2.2835,2.2055;2.037,2.0423,-1.5733;1.227,2.8199,-.2122;2.9333,3.121,-.5194;4.041,-1.3513,1.3325;-1.3243,-1.1019,-1.8287;7.2823,-1.9046,.3954;7.3656,-.609,1.5682;6.2276,-1.9386,1.8114;6.8707,1.1236,-.3074;6.7686,-.1524,-1.4984;5.415,.9593,-1.284;-1.7704,-2.6147,.689;-2.2003,-3.1016,-.9461;-3.1091,2.0916,-1.1;-1.5866,1.5161,-1.7987;-1.6662,1.9617,-.1045;-5.9068,-.2516,-.0218;-4.199,2.0706,.9827;-7.2472,1.5891,.7385;-6.4699,2.4261,2.0876;-6.4631,3.1546,.4992; 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:-.3772,-.7224,-.0204;.7976,-.1718,-1.8509;-4.5636,-2.5953,.3391;2.5492,1.2228,.3832;3.2486,.0268,-.1874;1.8307,-.1178,.3058;2.9234,1.6865,1.7683;2.1587,2.3522,-.5376;4.3384,-.6712,.5393;.7322,-.3303,-.6529;5.6422,-.5227,.2893;-1.5656,-1.012,-.7678;6.6742,-1.2867,1.061;6.186,.4002,-.7571;-2.2319,-2.2718,-.2398;-2.5749,.0888,-.5659;-3.7496,-.3901,-.1082;-3.6512,-1.8504,.0407;-2.2238,1.4852,-.9146;-4.9961,.3038,.1864;-5.0988,1.5231,.72;-6.3903,2.1991,1.0224;3.3476,.0465,-1.2688;1.6979,-.6142,1.2612;3.1299,.8597,2.4467;3.8169,2.3127,1.7276;2.1214,2.2835,2.2055;2.037,2.0423,-1.5733;1.227,2.8199,-.2122;2.9333,3.121,-.5194;4.041,-1.3513,1.3325;-1.3243,-1.1019,-1.8287;7.2823,-1.9046,.3954;7.3656,-.609,1.5682;6.2276,-1.9386,1.8114;6.8707,1.1236,-.3074;6.7686,-.1524,-1.4984;5.415,.9593,-1.284;-1.7704,-2.6147,.689;-2.2003,-3.1016,-.9461;-3.1091,2.0916,-1.1;-1.5866,1.5161,-1.7987;-1.6662,1.9617,-.1045;-5.9068,-.2516,-.0218;-4.199,2.0706,.9827;-7.2472,1.5891,.7385;-6.4699,2.4261,2.0876;-6.4631,3.1546,.4992; 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 2890 GEPOL Volume 2201.3275 GEPOL Surface-area 1335.3031 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -965.42432258 1764.80368145 -2730.22800403 -4815.83030829 2085.60230426 -0.03463235 -1926.43412041 961.00979783 2.00459363 81.999965341836 81.999965341836 163.999930683673 -95.146420600157 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 -524.8124 -523.1849 -523.1522 -283.4760 -282.2516 -281.5635 -280.6176 -280.2967 -279.9956 -279.9606 -279.8596 -279.8179 -279.7527 -279.7223 -279.6223 -279.4746 -279.2566 -279.2565 -279.1533 -279.1472 -279.1418 -279.1297 -33.6811 -31.7952 -31.2083 -27.3813 -26.9699 -25.1505 -25.0357 -23.8728 -23.4588 -23.0815 -22.3662 -21.8358 -21.7605 -21.5237 -21.2938 -20.0905 -18.8389 -18.4570 -18.1159 -17.9759 -17.4306 -17.1874 -16.3870 -16.2187 -15.9042 -15.6934 -15.4431 -15.0393 -14.9275 -14.7311 -14.6726 -14.5292 -14.2528 -14.1436 -14.0836 -13.8835 -13.7690 -13.6803 -13.4083 -13.3057 -13.1835 -12.9472 -12.8702 -12.8555 -12.7213 -12.5935 -12.4786 -12.3386 -12.2222 -12.0324 -11.9553 -11.4454 -11.0118 -10.8084 -10.6539 -10.4943 -10.1033 -9.6905 -8.7223 -8.5344 0.5150 1.9762 2.1654 2.5702 3.0927 3.4746 3.8113 3.8707 3.9923 4.1200 4.2807 4.4743 4.6877 4.7522 4.7675 4.9277 5.0478 5.1174 5.2383 5.4291 5.5478 5.6034 5.6947 5.7770 5.8908 6.0647 6.1609 6.1630 6.2505 6.4187 6.5012 6.5444 6.5809 6.6985 6.7853 6.8374 6.9044 7.0078 7.1184 7.3583 7.4164 7.5804 7.6508 7.7617 7.9103 8.0029 8.0955 8.2166 8.3618 8.5196 8.6886 8.8793 8.9823 9.0460 9.1066 9.1925 9.4794 9.5404 9.6888 9.7854 9.9305 10.2224 10.4944 10.5390 10.5998 10.7133 10.7795 10.9317 11.0439 11.0833 11.3182 11.5060 11.5066 11.6097 11.8441 12.0246 12.1206 12.2674 12.3804 12.4296 12.6442 12.7689 12.8465 12.9731 13.0557 13.1795 13.2579 13.3638 13.4635 13.5493 13.5671 13.6360 13.7126 13.8759 13.9999 14.0153 14.1101 14.1787 14.3078 14.4109 14.4510 14.6361 14.7422 14.8296 14.9819 15.0175 15.0300 15.0922 15.1774 15.2346 15.3032 15.4443 15.5367 15.5707 15.6115 15.7518 15.8137 15.8907 15.9684 16.0939 16.1908 16.2462 16.4382 16.5383 16.6185 16.6867 16.8152 17.0355 17.0933 17.2149 17.3365 17.4358 17.5801 17.7297 17.8776 17.9756 18.1170 18.1591 18.4578 18.5819 18.8390 18.9900 19.0898 19.2054 19.3578 19.4592 19.5730 19.7070 19.8659 20.0016 20.2749 20.3893 20.5344 20.6281 20.7177 20.9271 21.3452 21.5007 21.6396 22.0007 22.1255 22.1454 22.4270 22.6451 22.8812 23.1335 23.3154 23.6034 23.7900 23.9167 23.9392 24.2964 24.3381 24.3955 24.6525 24.6816 24.8606 25.1660 25.2478 25.5400 25.7946 25.8706 25.9927 26.2656 26.3985 26.6237 26.7579 26.7986 26.8468 27.1933 27.3201 27.5709 27.7086 27.8324 27.8597 28.0297 28.3232 28.4357 28.7337 28.7777 28.8195 28.8593 28.9084 29.0525 29.1164 29.2248 29.5324 29.6331 29.7240 29.7882 29.8624 29.8994 30.1159 30.1611 30.2890 30.5347 30.5839 30.8266 30.8742 31.0403 31.1799 31.2987 31.5866 31.6488 31.7912 31.8904 32.0422 32.2229 32.3137 32.3355 32.5319 32.5752 32.8136 32.9621 33.0837 33.1870 33.3481 33.6120 33.8646 34.0493 34.1368 34.1685 34.4352 34.4579 34.5272 34.6954 34.9855 35.0844 35.3124 35.3753 35.5989 35.7360 35.8997 36.2115 36.3996 36.4698 36.6580 36.7642 36.9149 36.9436 37.1054 37.1367 37.1834 37.5545 37.7839 37.8894 37.9607 38.1763 38.3216 38.4364 38.5342 38.7560 38.8790 39.0758 39.2938 39.3843 39.6169 39.7633 39.9796 40.0412 40.1202 40.2811 40.5458 40.7638 40.8864 41.0312 41.1655 41.4379 41.5884 41.6936 41.7550 41.8854 42.0631 42.1014 42.3424 42.3970 42.4641 42.6258 42.6944 42.7892 42.8269 42.9043 42.9631 43.0247 43.1275 43.2615 43.4166 43.5521 43.6874 43.8343 43.8978 44.0434 44.0687 44.1697 44.3183 44.4687 44.6520 44.7692 44.8691 44.9225 45.0350 45.1482 45.3022 45.3882 45.8625 46.0078 46.1175 46.3540 46.3809 46.5380 46.5834 46.7763 46.9785 47.1515 47.3824 47.4353 47.6200 47.7884 47.9787 48.1076 48.6680 48.7449 48.8463 49.3038 49.3751 49.4086 49.6482 49.7850 49.9413 50.1538 50.6500 50.8420 51.4769 51.6214 51.7967 52.0910 52.5251 52.7438 53.0194 53.0884 53.5495 53.7797 54.1477 54.2240 54.8468 55.0467 55.2273 55.3518 55.9065 56.1878 56.4294 56.7453 57.2593 57.4928 57.7184 57.9786 58.3729 58.5054 58.6677 58.8921 59.3856 59.5854 59.9955 60.0127 60.2292 60.3058 60.6314 60.7609 61.0376 61.2934 61.5144 61.5953 61.8913 62.3346 62.6671 62.8877 63.0144 63.0834 63.2385 63.6328 63.9392 64.0347 64.6515 65.4993 65.5515 66.0102 66.2588 67.1323 67.2488 67.4159 67.5537 67.8863 67.8916 68.1653 68.6648 69.1518 69.4136 69.9149 70.1903 70.3283 70.5838 70.7861 70.8888 71.2062 71.6150 71.6749 71.7852 71.9632 72.2216 72.3280 72.7333 72.8544 72.9839 73.1140 73.3483 73.4545 73.4945 73.6657 74.0690 74.1464 74.5841 74.8828 75.1172 75.2470 75.3497 75.4858 75.7859 75.8990 76.1014 76.2446 76.5064 76.5362 76.7924 77.0998 77.3112 77.4761 77.7157 77.9450 78.0275 78.2120 78.3089 78.4624 78.4774 78.6321 79.0106 79.1578 79.1931 79.3826 79.4671 79.6319 79.7000 79.8083 80.0378 80.2914 80.3151 80.5355 80.5927 80.7000 80.8298 80.9799 80.9905 81.2400 81.4305 81.5707 81.7058 81.8398 81.8634 82.0693 82.1655 82.2845 82.4823 82.7081 82.7846 83.0358 83.1583 83.3699 83.4509 83.5792 83.7301 83.7914 83.9610 84.1176 84.3250 84.4098 84.5103 84.7215 84.8257 84.8847 85.1233 85.1553 85.3509 85.4541 85.6421 85.7731 85.9519 85.9959 86.1474 86.1846 86.5078 86.5827 86.7409 86.7498 87.0362 87.1502 87.2381 87.4190 87.4836 87.7484 87.8614 87.9785 88.1207 88.3785 88.5470 88.5987 88.6970 88.9673 89.0577 89.1732 89.3105 89.4908 89.6945 89.7656 89.8292 90.0300 90.1605 90.4562 90.7641 90.8911 91.1084 91.3390 91.4122 91.4651 91.6425 91.7680 92.1636 92.1731 92.3257 92.4381 92.6543 92.9178 93.0150 93.2466 93.3811 93.3843 93.4759 93.6461 93.7683 93.8154 94.0216 94.1957 94.3737 94.4560 94.6032 94.7042 94.9552 95.0809 95.2106 95.2484 95.3867 95.5476 95.6735 95.7643 96.0425 96.2950 96.3842 96.6114 96.8064 96.8816 96.9565 97.1791 97.2946 97.4260 97.6333 97.7204 97.8089 97.8793 98.1646 98.2845 98.3599 98.5527 98.7384 98.9285 98.9758 99.0498 99.1864 99.4878 99.5939 99.6119 99.8482 99.9710 100.0766 100.2970 100.3645 100.6400 100.7178 100.7661 100.8807 101.1659 101.2877 101.4841 101.6110 101.7942 101.8701 101.9241 102.2370 102.3176 102.5393 102.6014 102.8384 103.0835 103.3085 103.4250 103.5078 103.7806 103.9414 104.1448 104.3351 104.7015 104.9090 105.0908 105.2408 105.5641 105.6127 106.0861 106.1859 106.3237 106.4210 106.7181 106.7397 106.8756 107.0983 107.1775 107.5915 107.7314 108.0102 108.1699 108.2714 108.5530 108.7768 108.9789 108.9909 109.1664 109.3676 109.4786 109.5722 109.6379 109.8288 109.8598 109.9921 110.0375 110.3552 110.3976 110.4685 110.5275 110.8525 110.9318 111.0664 111.0801 111.1098 111.4106 111.5137 111.9023 111.9403 112.0273 112.2997 112.4404 112.5415 112.7712 112.8777 113.0155 113.2605 113.5350 113.6937 113.8194 114.1310 114.1877 114.2958 114.4404 114.5243 114.7352 114.7832 114.9115 115.0043 115.0430 115.3266 115.3687 115.4902 115.7076 115.8313 115.9927 116.1965 116.4427 116.5995 116.6181 116.8550 116.9661 117.0943 117.2045 117.2261 117.3167 117.4200 117.5861 117.7946 118.0610 118.2217 118.3306 118.5914 118.8253 119.1398 119.1983 119.3006 119.4477 119.5775 119.7765 119.8624 120.1008 120.2748 120.4066 120.5103 120.7790 121.2916 121.5026 121.6143 121.7137 122.0295 122.1399 122.3934 122.6920 122.9660 123.1151 123.2964 123.4529 123.6370 123.7580 123.9751 124.1445 124.2316 124.5235 124.7812 124.8346 125.2342 125.4794 125.6266 125.9278 126.1390 126.5404 126.8876 126.9707 127.1181 127.8951 128.0582 128.2862 128.3621 128.4599 129.0177 129.1405 129.4217 129.5646 129.7010 129.8173 130.0737 130.2792 130.4588 130.5434 130.8006 131.1240 131.1601 131.3580 131.6562 131.7790 131.8351 132.1904 132.3493 132.7965 133.1246 133.5872 133.7891 133.8102 134.0577 134.1499 134.3320 134.6604 134.7499 135.1948 135.2644 135.6378 135.8191 135.9675 136.0517 136.1289 136.6166 137.4692 137.6646 138.4956 138.8166 139.0221 139.3555 139.6847 139.9846 140.2318 140.4132 140.6236 140.9533 141.2919 141.4722 141.7493 141.9411 142.1175 142.3288 142.6383 142.8556 142.9593 143.2058 143.6452 143.6858 143.7992 143.9603 144.2342 144.3116 144.8323 144.9204 145.0342 145.2259 145.3306 145.7278 145.7588 145.8531 146.0968 146.3671 146.5727 146.8778 147.0694 147.3597 147.4037 147.5252 147.7864 148.0167 148.1682 148.2951 148.7358 148.7722 148.9412 149.0185 149.1863 149.3234 149.4085 149.7219 149.8515 150.0296 150.1292 150.2039 150.5009 150.7711 150.8791 151.0745 151.4824 151.6168 151.7820 152.1846 152.2879 152.4290 152.7389 153.0001 153.1978 153.3346 153.6373 153.8956 154.0602 154.6988 154.8626 155.2260 155.6769 156.6113 156.7552 156.8070 156.8912 157.0591 157.2298 157.7474 157.8087 158.0739 158.1464 158.3912 158.6545 159.0764 159.2290 159.6834 159.8777 159.9000 160.1536 160.2305 161.0876 161.4642 161.9338 162.7614 164.5703 166.8909 168.2506 168.9935 171.5185 172.2368 172.8785 175.9914 176.6296 177.7180 177.8764 179.7486 181.9730 182.6491 184.9329 185.9611 186.9982 188.3994 189.1096 192.9865 194.4192 195.0736 195.8178 196.2205 198.8136 205.1189 208.1205 614.5029 622.3436 626.0964 628.0880 630.9174 633.4559 638.7032 638.8916 640.1434 641.2506 642.3033 643.0772 644.9868 645.6753 646.1327 648.0002 649.5775 650.8007 651.1765 1198.5531 1200.3983 1214.1597 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 -0.292579 -0.494500 -0.481612 0.154204 -0.011403 -0.128629 -0.269938 -0.299287 -0.271520 0.418167 -0.034507 0.247532 -0.230226 -0.251535 -0.136344 -0.031479 -0.001388 0.303562 -0.289343 -0.253832 -0.086161 -0.216146 0.098506 0.094524 0.092022 0.096686 0.099310 0.094333 0.100262 0.099507 0.124139 0.106967 0.094911 0.094460 0.090417 0.096884 0.099658 0.087974 0.104029 0.101038 0.118023 0.111263 0.124316 0.115128 0.132533 0.087082 0.096879 0.096113 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 8.2926 8.4945 8.4816 5.8458 6.0114 6.1286 6.2699 6.2993 6.2715 5.5818 6.0345 5.7525 6.2302 6.2515 6.1363 6.0315 6.0014 5.6964 6.2893 6.2538 6.0862 6.2161 0.9015 0.9055 0.9080 0.9033 0.9007 0.9057 0.8997 0.9005 0.8759 0.8930 0.9051 0.9055 0.9096 0.9031 0.9003 0.9120 0.8960 0.8990 0.8820 0.8887 0.8757 0.8849 0.8675 0.9129 0.9031 0.9039 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 -0.2926 -0.4945 -0.4816 0.1542 -0.0114 -0.1286 -0.2699 -0.2993 -0.2715 0.4182 -0.0345 0.2475 -0.2302 -0.2515 -0.1363 -0.0315 -0.0014 0.3036 -0.2893 -0.2538 -0.0862 -0.2161 0.0985 0.0945 0.0920 0.0967 0.0993 0.0943 0.1003 0.0995 0.1241 0.1070 0.0949 0.0945 0.0904 0.0969 0.0997 0.0880 0.1040 0.1010 0.1180 0.1113 0.1243 0.1151 0.1325 0.0871 0.0969 0.0961 2.1252 2.0067 2.0126 3.6561 3.7909 3.8943 3.9043 3.9018 3.8670 4.1627 3.7013 3.7597 3.9263 3.9410 3.9317 3.7335 3.4656 4.0452 3.9300 3.8811 3.8531 3.9512 1.0253 1.0368 1.0023 1.0020 1.0028 1.0160 1.0002 1.0020 1.0064 1.0308 0.9953 0.9963 1.0073 0.9973 0.9981 1.0081 1.0270 1.0246 1.0011 1.0130 0.9926 1.0259 1.0002 1.0083 0.9959 0.9972 2.1252 2.0067 2.0126 3.6561 3.7909 3.8943 3.9043 3.9018 3.8670 4.1627 3.7013 3.7597 3.9263 3.9410 3.9317 3.7335 3.4656 4.0452 3.9300 3.8811 3.8531 3.9512 1.0253 1.0368 1.0023 1.0020 1.0028 1.0160 1.0002 1.0020 1.0064 1.0308 0.9953 0.9963 1.0073 0.9973 0.9981 1.0081 1.0270 1.0246 1.0011 1.0130 0.9926 1.0259 1.0002 1.0083 0.9959 0.9972 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1786 0.7996 1.8578 1.9699 0.9010 0.8745 0.9278 0.9307 0.9476 0.9480 0.9976 1.0398 1.0168 0.9873 0.9967 0.9897 0.9894 0.9965 0.9905 1.8458 0.9988 0.9671 0.9633 0.9359 0.9795 0.9737 0.9806 0.9820 0.9998 0.9817 0.9841 1.0044 1.0104 0.9764 0.9735 1.6615 0.9363 1.0192 0.9544 0.9963 0.9845 0.9724 1.8759 0.9768 0.9704 0.9828 0.9983 0.9787 0.9765 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 -0.022024643 -965.446347223197 20.74399 -19.13520 1.60879 16.04799 -14.12729 1.92070 4.94505 -4.40496 0.54009 2.56300 6.51464