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 48 O O 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 H H H H 1 1 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 3 3 3 3 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:3.8645,-1.3197,1.1602;3.4853,-1.9399,-.9554;-4.0797,-.3138,-.2312;-3.3324,.9813,-.5682;-2.8303,1.7827,.6272;-2.2283,3.133,.242;-1.0157,3.0918,-.6911;-3.2183,-1.3071,.5644;-5.393,-.0579,.4986;-.5617,4.5097,-1.0188;.1365,2.2881,-.0998;-1.9276,-1.6136,-.1124;-.7263,-1.4457,.4508;.5563,-1.6886,-.203;.5271,-2.138,-1.6283;1.6626,-1.4654,.5407;3.0606,-1.6078,.1328;5.2844,-1.3709,.9605;5.8165,-.1103,.3177;-4.3216,-.7932,-1.1869;-3.9979,1.6146,-1.1654;-2.4897,.7389,-1.2235;-2.0984,1.1989,1.1931;-3.6571,1.9696,1.3185;-3.0086,3.7431,-.2264;-1.9408,3.6638,1.1569;-1.3135,2.6141,-1.6311;-3.7902,-2.2351,.6765;-3.0341,-.9314,1.5746;-5.2335,.3722,1.489;-6.0288,.6303,-.0615;-5.9526,-.9851,.6354;-.2344,5.0363,-.1188;-1.3673,5.0948,-1.4668;.2738,4.5086,-1.7214;.4497,2.7003,.8631;-.1286,1.2422,.0609;1.0053,2.3007,-.761;-2.0035,-1.975,-1.1343;-.6793,-1.0813,1.4734;1.51,-2.3018,-2.0498;.013,-1.3951,-2.2409;-.0421,-3.0645,-1.7194;1.5194,-1.1386,1.5642;5.5559,-2.2562,.3839;5.6972,-1.4898,1.961;5.5669,.7719,.9073;6.9036,-.1738,.2604;5.44,.0314,-.6946; 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 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 1009 ENuc 1468.7831093769 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 2.424e-05 Time for diagonalization 0.341 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.313 sec Total time needed 0.666 sec 8 8 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 1 1 1 1 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:3.8645,-1.3197,1.1602;3.4853,-1.9399,-.9554;-4.0797,-.3138,-.2312;-3.3324,.9813,-.5682;-2.8303,1.7827,.6272;-2.2283,3.133,.242;-1.0157,3.0918,-.6911;-3.2183,-1.3071,.5644;-5.393,-.0579,.4986;-.5617,4.5097,-1.0188;.1365,2.2881,-.0998;-1.9276,-1.6136,-.1124;-.7263,-1.4457,.4508;.5563,-1.6886,-.203;.5271,-2.138,-1.6283;1.6626,-1.4654,.5407;3.0606,-1.6078,.1328;5.2844,-1.3709,.9605;5.8165,-.1103,.3177;-4.3216,-.7932,-1.1869;-3.9979,1.6146,-1.1654;-2.4897,.7389,-1.2235;-2.0984,1.1989,1.1931;-3.6571,1.9696,1.3185;-3.0086,3.7431,-.2264;-1.9408,3.6638,1.1569;-1.3135,2.6141,-1.6311;-3.7902,-2.2351,.6765;-3.0341,-.9314,1.5746;-5.2335,.3722,1.489;-6.0288,.6303,-.0615;-5.9526,-.9851,.6354;-.2344,5.0363,-.1188;-1.3673,5.0948,-1.4668;.2738,4.5086,-1.7214;.4497,2.7003,.8631;-.1286,1.2422,.0609;1.0053,2.3007,-.761;-2.0035,-1.975,-1.1343;-.6793,-1.0813,1.4734;1.51,-2.3018,-2.0498;.013,-1.3951,-2.2409;-.0421,-3.0645,-1.7194;1.5194,-1.1386,1.5642;5.5559,-2.2562,.3839;5.6972,-1.4898,1.961;5.5669,.7719,.9073;6.9036,-.1738,.2604;5.44,.0314,-.6946; 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" 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:3.8645,-1.3197,1.1602;3.4853,-1.9399,-.9554;-4.0797,-.3138,-.2312;-3.3324,.9813,-.5682;-2.8303,1.7827,.6272;-2.2283,3.133,.242;-1.0157,3.0918,-.6911;-3.2183,-1.3071,.5644;-5.393,-.0579,.4986;-.5617,4.5097,-1.0188;.1365,2.2881,-.0998;-1.9276,-1.6136,-.1124;-.7263,-1.4457,.4508;.5563,-1.6886,-.203;.5271,-2.138,-1.6283;1.6626,-1.4654,.5407;3.0606,-1.6078,.1328;5.2844,-1.3709,.9605;5.8165,-.1103,.3177;-4.3216,-.7932,-1.1869;-3.9979,1.6146,-1.1654;-2.4897,.7389,-1.2235;-2.0984,1.1989,1.1931;-3.6571,1.9696,1.3185;-3.0086,3.7431,-.2264;-1.9408,3.6638,1.1569;-1.3135,2.6141,-1.6311;-3.7902,-2.2351,.6765;-3.0341,-.9314,1.5746;-5.2335,.3722,1.489;-6.0288,.6303,-.0615;-5.9526,-.9851,.6354;-.2344,5.0363,-.1188;-1.3673,5.0948,-1.4668;.2738,4.5086,-1.7214;.4497,2.7003,.8631;-.1286,1.2422,.0609;1.0053,2.3007,-.761;-2.0035,-1.975,-1.1343;-.6793,-1.0813,1.4734;1.51,-2.3018,-2.0498;.013,-1.3951,-2.2409;-.0421,-3.0645,-1.7194;1.5194,-1.1386,1.5642;5.5559,-2.2562,.3839;5.6972,-1.4898,1.961;5.5669,.7719,.9073;6.9036,-.1738,.2604;5.44,.0314,-.6946; 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 2988 GEPOL Volume 2104.3951 GEPOL Surface-area 1288.6755 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.9s -816.41404741 1468.78310938 -2285.19715678 -4023.03662832 1737.83947154 -0.02019308 -1628.87366027 812.45961287 2.00486724 73.999967019093 73.999967019093 147.999934038186 -82.320093190675 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.5572 -522.9692 -283.3265 -280.9703 -280.6414 -279.7976 -279.6620 -279.5346 -279.4671 -279.3315 -279.3176 -279.2713 -279.1953 -279.0426 -279.0403 -279.0271 -278.9325 -278.8938 -278.8690 -33.4445 -30.9199 -26.0757 -25.4910 -24.9893 -24.3572 -23.7812 -23.0958 -22.4650 -21.6130 -21.4258 -21.2086 -20.8786 -19.5133 -19.2311 -18.0656 -17.8804 -17.3865 -17.2291 -16.5578 -16.1482 -15.7779 -15.5458 -15.4005 -15.2803 -14.9641 -14.8321 -14.2085 -14.1295 -14.0529 -13.9857 -13.6762 -13.5645 -13.3006 -13.0918 -12.9188 -12.7898 -12.7385 -12.6304 -12.5128 -12.3531 -12.1256 -11.9841 -11.7176 -11.6380 -11.5292 -11.2361 -11.0391 -10.9668 -10.7364 -10.6736 -10.5483 -10.3598 -10.2753 -8.6052 0.2606 3.0612 3.2170 3.4576 3.5718 3.7509 3.9573 4.4097 4.4151 4.5126 4.6238 4.6698 4.7497 4.7903 4.9972 5.0875 5.2203 5.3779 5.4022 5.5551 5.6013 5.7231 5.7632 5.9059 5.9719 6.0990 6.1794 6.2369 6.4289 6.5863 6.6673 6.7885 6.8299 6.8969 7.0726 7.2499 7.2838 7.3225 7.5366 7.5509 7.7258 7.8803 8.1134 8.2125 8.3180 8.4503 8.5335 8.6221 8.6980 8.7241 8.9096 9.0328 9.1930 9.2550 9.3354 9.6250 9.8202 9.8765 10.1461 10.2364 10.4300 10.5708 10.7450 10.9171 10.9991 11.1412 11.3435 11.4076 11.5978 11.6942 11.8921 12.0108 12.0929 12.3052 12.5931 12.7127 12.7238 12.8449 12.9397 13.0673 13.2043 13.2392 13.4244 13.4319 13.5291 13.6426 13.7159 13.8918 13.9450 14.0058 14.0979 14.2378 14.2988 14.3815 14.4657 14.6230 14.6531 14.8059 14.9240 14.9991 15.0345 15.0550 15.0898 15.2068 15.2652 15.3293 15.3956 15.5073 15.5452 15.6951 15.8203 15.8564 16.0580 16.1934 16.2133 16.2661 16.4312 16.6397 16.7280 16.8463 16.9034 17.1009 17.1821 17.4109 17.4433 17.5619 17.7624 17.8569 18.0580 18.2310 18.3020 18.3943 18.4552 18.8317 18.8846 19.1893 19.3240 19.4027 19.4726 19.6140 19.8006 19.9850 20.2205 20.4302 20.7176 20.8117 20.9295 21.3234 21.4697 21.6309 21.7881 21.8809 22.2097 22.2583 22.5048 22.7003 22.8591 23.0421 23.2522 23.5552 23.6262 24.0065 24.1480 24.3065 24.3267 24.5714 24.7371 24.9616 25.0259 25.1608 25.4806 25.5118 25.6747 25.9959 26.0630 26.3098 26.3860 26.6609 26.6748 27.0174 27.1245 27.3080 27.4304 27.5046 27.6546 27.7588 27.9073 28.0331 28.1606 28.3004 28.5767 28.6816 28.8664 29.0962 29.2086 29.2839 29.4094 29.6278 29.6876 29.8345 29.9714 29.9761 30.1720 30.4188 30.4588 30.6820 30.7409 30.9527 31.0188 31.2756 31.4661 31.6401 31.8235 31.8759 32.1080 32.1911 32.3588 32.5432 32.6507 32.8807 33.0065 33.0381 33.2352 33.5148 33.5744 33.6452 33.9209 34.0383 34.1676 34.2447 34.5041 34.6368 34.6855 34.8034 34.8457 34.8864 35.0059 35.2361 35.3281 35.4362 35.5505 35.7264 35.8574 36.1938 36.3190 36.4318 36.5312 36.6851 36.8335 36.9795 37.1293 37.4670 37.5225 37.7426 37.9224 38.0308 38.0509 38.4993 38.5806 38.8628 38.9190 39.3807 39.5019 39.6487 39.7370 39.8627 39.9886 40.2023 40.2986 40.4525 40.6432 40.7565 40.8508 41.0239 41.1316 41.2948 41.3984 41.5035 41.7005 41.7917 41.8554 42.0655 42.2356 42.3797 42.5224 42.6288 42.7419 42.7785 42.8473 43.0354 43.1858 43.3117 43.3825 43.4373 43.6135 43.6622 43.8336 43.9309 44.0723 44.0786 44.3490 44.3874 44.5959 44.6501 44.7040 45.0556 45.0981 45.3271 45.4092 45.4674 45.6052 45.8502 45.9582 46.0680 46.2061 46.4050 46.4577 46.5664 46.9217 46.9780 47.0800 47.2962 47.4312 47.6780 48.0338 48.1004 48.2644 48.5899 48.7716 49.0384 49.3208 49.5456 49.6097 49.9599 50.2644 50.3891 50.6191 50.8207 51.1559 51.3247 51.6233 52.0669 52.3299 52.5821 52.8238 53.0004 53.3710 53.6866 54.0127 54.5663 54.6802 54.9946 55.2553 55.5640 55.7621 56.2516 56.5370 56.6689 57.6236 58.0360 58.2717 58.4340 58.5355 58.7342 58.7678 59.3626 59.7768 59.9173 60.0815 60.3920 60.5667 60.8458 61.0770 61.3370 61.5863 61.7786 61.8753 62.0963 62.3741 62.8387 63.3165 63.4151 64.0791 64.1938 64.7701 64.9971 65.3799 65.5779 65.8765 66.0172 66.2393 66.3425 67.0792 67.8375 68.4886 68.9420 69.1892 69.5940 69.7644 70.2798 70.3087 70.3987 70.5871 70.8252 71.0235 71.3713 71.5859 71.7512 71.8783 72.2245 72.4848 72.6364 72.6910 72.8111 72.9653 73.2376 73.3283 73.5572 73.6977 73.9206 74.1732 74.5121 74.6170 74.9954 75.2877 75.4017 75.5278 75.7972 75.9753 76.2455 76.3754 76.6404 76.8420 77.0905 77.3628 77.4842 77.6834 77.9447 78.1530 78.3246 78.5645 78.7865 78.9233 79.1234 79.2262 79.3776 79.4313 79.5765 79.6587 79.8733 79.9485 80.1596 80.5139 80.6357 80.7789 80.8941 81.0036 81.1725 81.2336 81.3488 81.5414 81.6642 81.7545 81.8372 82.1270 82.3565 82.3676 82.5328 82.7079 82.8190 83.0404 83.1903 83.4790 83.5613 83.6589 83.7716 84.0097 84.1560 84.3177 84.4105 84.5687 84.7863 84.9935 85.0004 85.1432 85.2025 85.3649 85.4372 85.6784 85.7361 85.8428 86.0115 86.0715 86.2587 86.4583 86.6357 86.8458 86.9400 87.0701 87.2252 87.2990 87.3961 87.4854 87.6627 87.9454 88.1246 88.2421 88.3869 88.4729 88.5530 88.6207 88.7413 88.8919 89.1521 89.3464 89.4424 89.6019 89.8365 89.8823 89.9968 90.2274 90.2671 90.3260 90.4934 90.5886 90.9281 91.1307 91.3962 91.6028 91.6914 91.7593 92.1334 92.2054 92.4921 92.5803 92.6809 92.8186 92.8967 93.0700 93.1801 93.3967 93.5384 93.7484 93.9434 93.9660 94.0496 94.3570 94.4988 94.5914 94.6629 94.9776 95.1099 95.2007 95.3697 95.4266 95.6871 95.9994 96.0917 96.3806 96.5031 96.7577 96.8988 97.0207 97.0991 97.3351 97.4986 97.7904 97.8629 97.8664 98.0723 98.3621 98.4127 98.4980 98.6273 98.7486 98.9811 99.2312 99.3678 99.4508 99.5379 99.5862 99.7121 100.0606 100.1421 100.2853 100.5197 100.6855 101.0162 101.1566 101.3370 101.3924 101.4913 101.7785 101.9168 102.0031 102.2983 102.3960 102.5534 102.6738 102.7970 103.0716 103.1329 103.2699 103.7861 103.9613 104.0488 104.0931 104.3550 104.5145 104.6401 104.7557 104.9511 105.1290 105.3127 105.3584 105.6927 105.7292 105.8248 105.9950 106.6153 106.6921 106.9447 107.0908 107.2844 107.4490 107.7888 108.0554 108.1557 108.3105 108.3700 108.3905 108.5817 108.7160 108.7464 109.0293 109.1929 109.2511 109.5406 109.7032 109.7733 109.8257 110.0096 110.1698 110.6678 110.6921 110.8583 111.0002 111.1329 111.1569 111.3613 111.5030 111.6821 111.7966 111.9346 112.1728 112.3894 112.5368 112.6873 112.7879 112.9427 112.9750 113.0557 113.2782 113.4477 113.5213 113.6789 113.7679 113.8947 113.9768 114.2122 114.3625 114.5314 114.6508 114.8238 114.9659 115.0199 115.1166 115.2369 115.4121 115.6084 115.9356 115.9753 116.1903 116.2606 116.5381 116.6353 116.7029 116.8895 117.0194 117.0934 117.1644 117.2477 117.4523 117.5751 117.6543 118.0172 118.3101 118.4524 118.5110 118.6020 119.0065 119.1138 119.3408 119.4075 119.5050 119.5323 119.6826 119.8288 120.1350 120.5492 120.6551 120.7878 120.9337 121.2622 121.3216 121.3843 121.3928 121.6541 121.8077 122.0973 122.2109 122.5244 122.5713 122.7141 122.9192 123.0284 123.1798 123.7166 123.9088 124.0354 124.2126 124.4097 124.7757 124.8521 125.3702 125.7807 125.9472 126.2139 126.2271 126.3442 126.6646 126.7877 127.2545 127.5195 127.6185 127.7440 127.9676 128.1184 128.5992 128.7472 128.9687 128.9852 129.1242 129.3535 129.6441 129.9665 130.0560 130.2454 130.5452 130.5546 130.8687 130.9612 131.0518 131.3413 131.7241 131.9227 132.2309 132.4862 132.6830 133.0140 133.4524 133.4945 133.5604 133.9459 134.0830 134.0840 134.3247 134.3489 134.5283 134.6148 134.9438 135.3035 135.4082 135.5731 135.9493 136.4147 136.5555 136.8415 137.2184 137.6082 137.7138 138.0071 138.4412 138.5307 138.7689 138.9218 139.2807 139.4086 139.8531 140.1093 140.4346 140.6835 140.9745 141.1190 141.2221 141.7338 141.9940 142.0535 142.3754 142.5343 142.6867 142.8906 143.1101 143.2842 143.5948 143.9152 144.2796 144.4003 144.8910 144.9942 145.5847 145.7555 146.2225 146.4333 146.6419 147.0429 147.1833 147.3241 147.4657 147.6531 147.7390 147.8683 148.2880 148.5294 148.5481 148.6026 148.9839 149.0426 149.3235 149.3995 149.5670 149.6984 150.0510 150.1964 150.2319 150.5620 150.6791 150.7951 151.0601 151.3154 151.8118 151.9042 152.1225 152.4731 152.6156 152.6901 152.9063 153.2490 153.2560 153.3579 153.5908 153.9545 154.1160 154.2930 154.5343 154.6812 154.7938 155.4630 155.7324 155.7550 156.2915 156.3448 156.7234 156.7531 156.9253 157.0112 157.2804 157.4649 157.7128 158.0579 158.3587 158.3866 158.7477 158.8858 159.0630 159.1765 159.5755 159.9465 160.2799 160.8320 161.0824 161.1585 161.5163 161.5378 162.6280 163.1474 163.5084 164.4812 164.9563 168.5228 172.1652 172.7186 172.9881 176.5690 178.1055 179.4616 182.3948 185.5058 186.4739 187.8188 192.8308 193.4127 195.8305 199.1569 204.6880 206.8836 627.4305 630.8229 634.3939 634.8837 636.6614 637.7538 639.2222 641.0638 642.0674 642.8988 643.7160 644.5975 646.4647 646.5968 648.3786 649.6243 652.0066 1198.8232 1209.6641 -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 48 O O 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 H H H H -0.299247 -0.516006 0.070422 -0.162725 -0.150295 -0.196393 0.079943 -0.135281 -0.328608 -0.305205 -0.276059 -0.105962 -0.176735 0.005553 -0.261128 -0.190102 0.500049 0.039347 -0.255658 0.052926 0.086758 0.078463 0.070542 0.088021 0.074419 0.077788 0.034946 0.098731 0.081818 0.083665 0.094612 0.094835 0.081922 0.087970 0.090710 0.088494 0.045053 0.092962 0.130527 0.123672 0.107339 0.106340 0.108225 0.116433 0.086956 0.108825 0.088435 0.095602 0.087099 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 O O 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 H H H H 8.2992 8.5160 5.9296 6.1627 6.1503 6.1964 5.9201 6.1353 6.3286 6.3052 6.2761 6.1060 6.1767 5.9944 6.2611 6.1901 5.5000 5.9607 6.2557 0.9471 0.9132 0.9215 0.9295 0.9120 0.9256 0.9222 0.9651 0.9013 0.9182 0.9163 0.9054 0.9052 0.9181 0.9120 0.9093 0.9115 0.9549 0.9070 0.8695 0.8763 0.8927 0.8937 0.8918 0.8836 0.9130 0.8912 0.9116 0.9044 0.9129 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 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 1.0000 1.0000 1.0000 1.0000 -0.2992 -0.5160 0.0704 -0.1627 -0.1503 -0.1964 0.0799 -0.1353 -0.3286 -0.3052 -0.2761 -0.1060 -0.1767 0.0056 -0.2611 -0.1901 0.5000 0.0393 -0.2557 0.0529 0.0868 0.0785 0.0705 0.0880 0.0744 0.0778 0.0349 0.0987 0.0818 0.0837 0.0946 0.0948 0.0819 0.0880 0.0907 0.0885 0.0451 0.0930 0.1305 0.1237 0.1073 0.1063 0.1082 0.1164 0.0870 0.1088 0.0884 0.0956 0.0871 2.1147 1.9787 3.8079 3.8681 3.8600 3.9189 3.7911 3.9162 3.9500 3.9336 3.9284 3.8439 3.8698 3.6646 3.9180 3.7418 4.1377 3.8464 3.9176 1.0137 1.0074 1.0076 1.0024 1.0108 1.0093 1.0106 1.0153 1.0062 1.0063 0.9985 1.0030 1.0035 1.0034 1.0047 1.0039 1.0056 1.0099 1.0073 1.0002 1.0194 1.0353 0.9962 0.9962 1.0345 1.0126 0.9957 1.0042 1.0068 1.0141 2.1147 1.9787 3.8079 3.8681 3.8600 3.9189 3.7911 3.9162 3.9500 3.9336 3.9284 3.8439 3.8698 3.6646 3.9180 3.7418 4.1377 3.8464 3.9176 1.0137 1.0074 1.0076 1.0024 1.0108 1.0093 1.0106 1.0153 1.0062 1.0063 0.9985 1.0030 1.0035 1.0034 1.0047 1.0039 1.0056 1.0099 1.0073 1.0002 1.0194 1.0353 0.9962 0.9962 1.0345 1.0126 0.9957 1.0042 1.0068 1.0141 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1958 0.8640 1.8138 0.9481 0.9136 0.9276 1.0180 0.8988 1.0030 1.0055 0.9346 1.0106 1.0080 0.9363 1.0089 1.0068 0.9362 0.9415 1.0083 0.9467 0.9895 1.0090 0.9894 1.0008 0.9984 0.9902 0.9995 1.0009 0.9934 0.9872 0.9992 1.8259 0.9808 1.0466 0.9837 0.9396 1.6397 0.9928 0.9817 0.9839 1.0965 0.9931 0.9553 0.9960 0.9807 0.9872 0.9833 0.9913 0 16 0 17 1 16 2 3 2 7 2 8 2 19 3 4 3 20 3 21 4 5 4 22 4 23 5 6 5 24 5 25 6 9 6 10 6 26 7 11 7 27 7 28 8 29 8 30 8 31 9 32 9 33 9 34 10 35 10 36 10 37 11 12 11 38 12 13 12 39 13 14 13 15 14 40 14 41 14 42 15 16 15 43 17 18 17 44 17 45 18 46 18 47 18 48 -0.022302058 -816.436349464673 -16.28191 15.20028 -1.08163 17.38855 -17.11900 0.26955 -1.63256 2.18141 0.54885 1.24250 3.15819