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:4.3088,-1.6188,.0811;3.2703,-3.2624,1.1765;-3.641,.0944,-.2142;-2.9886,.9166,.8987;-2.0911,2.0659,.4461;-2.8069,3.1182,-.3923;-1.9432,4.3182,-.788;-2.6088,-.5035,-1.1872;-4.545,-.9793,.3821;-2.6817,5.1921,-1.7951;-1.522,5.1489,.4194;-1.5981,-1.3735,-.5203;-.2771,-1.1674,-.5706;.73,-1.9935,.0911;.2442,-3.1484,.9068;2.0212,-1.6346,-.0851;3.2144,-2.2773,.4679;5.5828,-2.1055,.5276;6.6467,-1.1955,-.0317;-4.2762,.757,-.8109;-2.4073,.2446,1.5398;-3.7818,1.3223,1.5357;-1.2348,1.6799,-.1164;-1.6702,2.5311,1.3415;-3.1873,2.6526,-1.3073;-3.6888,3.4793,.1515;-1.0372,3.9356,-1.2734;-2.106,.2944,-1.7391;-3.1523,-1.0989,-1.9293;-3.996,-1.6651,1.0308;-5.3348,-.5292,.9862;-5.0256,-1.574,-.397;-2.0754,6.0439,-2.1089;-3.6056,5.5882,-1.3656;-2.9502,4.6306,-2.692;-.9336,4.5754,1.1365;-.9155,6.0043,.1158;-2.3972,5.5377,.9466;-1.9866,-2.218,.0408;.0974,-.32,-1.1388;-.4352,-2.7957,1.6846;1.0414,-3.7058,1.3808;-.3274,-3.8364,.2816;2.2202,-.7667,-.7031;5.7287,-3.1307,.1809;5.6141,-2.1112,1.6191;6.5285,-.1711,.3218;7.6241,-1.549,.2956;6.6429,-1.1917,-1.1217; 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 1408.0958071562 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 2.465e-05 Time for diagonalization 0.335 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.320 sec Total time needed 0.665 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:4.3088,-1.6188,.0811;3.2703,-3.2624,1.1765;-3.641,.0944,-.2142;-2.9886,.9166,.8987;-2.0911,2.0659,.4461;-2.8069,3.1182,-.3923;-1.9432,4.3182,-.788;-2.6088,-.5035,-1.1872;-4.545,-.9793,.3821;-2.6817,5.1921,-1.7951;-1.522,5.1489,.4194;-1.5981,-1.3735,-.5203;-.2771,-1.1674,-.5706;.73,-1.9935,.0911;.2442,-3.1484,.9068;2.0212,-1.6346,-.0851;3.2144,-2.2773,.4679;5.5828,-2.1055,.5276;6.6467,-1.1955,-.0317;-4.2762,.757,-.8109;-2.4073,.2446,1.5398;-3.7818,1.3223,1.5357;-1.2348,1.6799,-.1164;-1.6702,2.5311,1.3415;-3.1873,2.6526,-1.3073;-3.6888,3.4793,.1515;-1.0372,3.9356,-1.2734;-2.106,.2944,-1.7391;-3.1523,-1.0989,-1.9293;-3.996,-1.6651,1.0308;-5.3348,-.5292,.9862;-5.0256,-1.574,-.397;-2.0754,6.0439,-2.1089;-3.6056,5.5882,-1.3656;-2.9502,4.6306,-2.692;-.9336,4.5754,1.1365;-.9155,6.0043,.1158;-2.3972,5.5377,.9466;-1.9866,-2.218,.0408;.0974,-.32,-1.1388;-.4352,-2.7957,1.6846;1.0414,-3.7058,1.3808;-.3274,-3.8364,.2816;2.2202,-.7667,-.7031;5.7287,-3.1307,.1809;5.6141,-2.1112,1.6191;6.5285,-.1711,.3218;7.6241,-1.549,.2956;6.6429,-1.1917,-1.1217; 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:4.3088,-1.6188,.0811;3.2703,-3.2624,1.1765;-3.641,.0944,-.2142;-2.9886,.9166,.8987;-2.0911,2.0659,.4461;-2.8069,3.1182,-.3923;-1.9432,4.3182,-.788;-2.6088,-.5035,-1.1872;-4.545,-.9793,.3821;-2.6817,5.1921,-1.7951;-1.522,5.1489,.4194;-1.5981,-1.3735,-.5203;-.2771,-1.1674,-.5706;.73,-1.9935,.0911;.2442,-3.1484,.9068;2.0212,-1.6346,-.0851;3.2144,-2.2773,.4679;5.5828,-2.1055,.5276;6.6467,-1.1955,-.0317;-4.2762,.757,-.8109;-2.4073,.2446,1.5398;-3.7818,1.3223,1.5357;-1.2348,1.6799,-.1164;-1.6702,2.5311,1.3415;-3.1873,2.6526,-1.3073;-3.6888,3.4793,.1515;-1.0372,3.9356,-1.2734;-2.106,.2944,-1.7391;-3.1523,-1.0989,-1.9293;-3.996,-1.6651,1.0308;-5.3348,-.5292,.9862;-5.0256,-1.574,-.397;-2.0754,6.0439,-2.1089;-3.6056,5.5882,-1.3656;-2.9502,4.6306,-2.692;-.9336,4.5754,1.1365;-.9155,6.0043,.1158;-2.3972,5.5377,.9466;-1.9866,-2.218,.0408;.0974,-.32,-1.1388;-.4352,-2.7957,1.6846;1.0414,-3.7058,1.3808;-.3274,-3.8364,.2816;2.2202,-.7667,-.7031;5.7287,-3.1307,.1809;5.6141,-2.1112,1.6191;6.5285,-.1711,.3218;7.6241,-1.549,.2956;6.6429,-1.1917,-1.1217; 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 2969 GEPOL Volume 2104.4350 GEPOL Surface-area 1296.1862 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -816.41505052 1408.09580716 -2224.51085767 -3901.41581489 1676.90495721 -0.02098443 -1628.86380668 812.44875616 2.00488190 74.000132945510 74.000132945510 148.000265891020 -82.315780877093 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 -524.5764 -522.9791 -283.3205 -280.9874 -280.6462 -279.7880 -279.6738 -279.5470 -279.4423 -279.3500 -279.3374 -279.2661 -279.2139 -279.0679 -279.0379 -279.0155 -278.9358 -278.8979 -278.8869 -33.4743 -30.9178 -26.0714 -25.4969 -24.9844 -24.4218 -23.8051 -23.1225 -22.4539 -21.6103 -21.4213 -21.1620 -20.7181 -19.4869 -19.0384 -18.3463 -17.9343 -17.5243 -17.2586 -16.5445 -16.3328 -15.8281 -15.5876 -15.4046 -15.2978 -14.7369 -14.5007 -14.4695 -14.2446 -13.9837 -13.8794 -13.5964 -13.3703 -13.2372 -13.1108 -13.0062 -12.9132 -12.7411 -12.6447 -12.3691 -12.3048 -12.1891 -12.1305 -11.8847 -11.6815 -11.3025 -11.1914 -11.1039 -10.9661 -10.9043 -10.6537 -10.5252 -10.4102 -10.2772 -8.6081 0.2582 3.1400 3.2831 3.3559 3.6326 3.8001 3.9105 4.1507 4.4265 4.5703 4.6109 4.7443 4.7903 4.9801 4.9871 5.1817 5.2943 5.3440 5.3536 5.5230 5.6188 5.7330 5.7755 5.8221 5.9729 6.1911 6.2545 6.2635 6.4688 6.5525 6.6582 6.7265 6.7836 6.9150 7.0606 7.2299 7.2493 7.3379 7.4692 7.5927 7.6108 7.7974 8.0065 8.0667 8.1008 8.4131 8.4631 8.4933 8.5950 8.7937 8.9043 8.9636 9.1241 9.2447 9.3312 9.6101 9.6600 9.7694 9.8752 9.9431 10.0860 10.4676 10.7240 10.8464 10.9627 11.0332 11.0447 11.2106 11.4279 11.5890 11.8030 11.8552 11.9570 12.1243 12.2649 12.3662 12.4635 12.6758 12.7515 12.8492 12.9484 13.1180 13.2723 13.4189 13.4651 13.5933 13.6579 13.7460 13.8522 13.9544 14.0110 14.1247 14.2205 14.3222 14.4059 14.4912 14.5417 14.6692 14.8105 14.8394 14.9363 15.0018 15.0166 15.0926 15.1867 15.2031 15.3125 15.4122 15.5392 15.6138 15.7064 15.7482 15.8550 15.8958 15.9782 16.1365 16.2408 16.2900 16.3928 16.6729 16.7762 16.9119 17.0916 17.1141 17.3131 17.4038 17.5276 17.8334 17.9989 18.1166 18.2138 18.3042 18.4077 18.6279 18.7485 18.7903 18.9085 19.2194 19.3798 19.4597 19.6160 19.7099 20.0355 20.1499 20.4349 20.5127 20.7501 20.9464 21.2262 21.5352 21.5601 21.6600 21.8874 22.1679 22.3264 22.3546 22.5673 22.7713 22.9507 23.2575 23.4595 23.7162 23.8314 24.0300 24.1687 24.4446 24.6401 24.7711 24.8156 25.0227 25.2755 25.3644 25.5107 25.7264 25.7751 26.0001 26.1252 26.2217 26.3815 26.7542 26.8106 27.1445 27.2916 27.3567 27.4984 27.5766 27.8321 27.9485 28.0839 28.3218 28.4993 28.6336 28.8307 28.8481 28.9690 29.0730 29.2117 29.2444 29.3817 29.4523 29.6403 29.9666 30.0106 30.1555 30.2750 30.4585 30.5207 30.5650 30.8077 30.8629 31.0439 31.2738 31.3581 31.5570 31.7758 31.9000 32.0593 32.2652 32.4111 32.4962 32.7390 32.9315 33.0405 33.2201 33.3293 33.3495 33.5324 33.5589 33.7178 33.9484 34.0925 34.2455 34.4045 34.5007 34.6091 34.6964 34.7238 35.0461 35.1276 35.2271 35.3545 35.5770 35.6622 35.8623 36.1253 36.2161 36.3532 36.5296 36.7319 36.9603 37.0933 37.1572 37.4004 37.5564 37.8549 37.9641 38.0582 38.0959 38.2435 38.4735 38.6652 38.9881 39.1419 39.2727 39.4073 39.7316 39.8619 39.9632 40.0661 40.4749 40.5021 40.5693 40.7805 40.9847 41.1430 41.2144 41.2427 41.4017 41.5502 41.6800 41.7481 41.8521 41.9284 42.0918 42.2757 42.3587 42.4289 42.5203 42.5631 42.6720 42.8369 42.9201 43.0553 43.0685 43.2618 43.6036 43.6585 43.7939 43.8793 44.0257 44.1223 44.2949 44.3210 44.3677 44.5329 44.7015 45.0134 45.2129 45.2804 45.3173 45.4862 45.6444 45.7667 45.8111 45.8962 46.1022 46.4688 46.4835 46.5129 46.7149 46.9838 47.1954 47.3101 47.3892 47.8500 47.8808 48.0527 48.1878 48.4384 48.7249 48.7731 49.1049 49.4178 49.4786 49.6513 49.9529 50.2745 50.4176 50.5187 51.1496 51.3782 51.7593 51.9928 52.2457 52.2657 52.8628 53.0732 53.5391 53.8773 54.1121 54.5999 54.8335 55.1875 55.2622 55.7363 55.9921 56.8770 56.9319 57.2118 57.5341 57.8841 58.1320 58.3256 58.4056 58.8135 59.2251 59.3488 59.6469 60.1964 60.3500 60.4336 60.7679 60.8365 61.0535 61.4962 61.5760 61.6357 61.7529 62.4265 62.8183 62.8913 63.4024 63.6173 63.8668 64.2635 64.6660 65.1276 65.6318 65.7537 65.9534 66.2153 66.3891 67.2041 67.6400 68.4283 68.9505 69.1729 69.4169 69.7153 70.1691 70.4899 70.6263 70.7456 70.8355 71.1512 71.2668 71.3349 71.5531 71.7317 71.8448 72.0339 72.1630 72.3179 72.4453 72.5887 72.8281 73.1492 73.2531 73.3930 73.6325 74.1224 74.3084 74.3938 74.5231 74.7047 74.8838 75.1601 75.7198 76.1040 76.3772 76.5374 76.6440 76.7311 76.9480 77.2665 77.6805 77.7650 78.0130 78.1136 78.2117 78.3964 78.6148 78.7852 79.0955 79.2187 79.2996 79.3422 79.4394 79.6220 79.6913 79.9863 80.0978 80.2586 80.4754 80.5705 80.7491 80.8090 81.0852 81.1440 81.2772 81.3305 81.4717 81.5825 81.6609 82.0999 82.1765 82.2116 82.2807 82.5280 82.6871 82.9415 82.9784 83.1574 83.3746 83.5010 83.6756 83.8365 83.9832 84.1666 84.2337 84.3525 84.4656 84.5449 84.6839 84.8525 85.1290 85.1785 85.2551 85.3355 85.4704 85.6003 85.6474 85.7751 86.1637 86.2599 86.3946 86.4930 86.6582 86.7806 87.0635 87.0910 87.2872 87.4073 87.4942 87.6399 87.7320 87.9846 88.0020 88.3484 88.5506 88.6761 88.8377 88.9147 88.9823 89.1310 89.2206 89.3647 89.7286 89.7563 89.8615 89.9967 90.0799 90.1647 90.3091 90.4572 90.5714 90.7129 90.9372 91.1537 91.3085 91.4679 91.6700 91.7895 92.1154 92.3346 92.3896 92.4825 92.7156 92.9458 93.1070 93.2246 93.5601 93.5714 93.6660 93.7015 94.0956 94.1956 94.3706 94.5715 94.7728 94.8389 95.0464 95.2147 95.3152 95.4536 95.6122 95.6452 95.9263 95.9688 96.1052 96.3250 96.6425 96.7900 96.8109 96.9868 97.2660 97.5057 97.5869 97.7296 97.9156 98.0210 98.2910 98.3264 98.5835 98.6813 98.8981 98.9323 99.0475 99.2535 99.4363 99.6609 99.7594 99.9191 100.0514 100.2113 100.3267 100.5011 100.6794 100.9900 101.0351 101.4114 101.4325 101.5707 101.7755 101.9857 102.1016 102.2738 102.3895 102.5492 102.7984 102.8107 103.0108 103.0470 103.4851 103.5934 103.7240 103.8541 104.0589 104.2982 104.6607 104.7400 104.9477 105.1028 105.2065 105.4146 105.6216 105.6642 105.9152 106.1880 106.3484 106.6462 106.9133 107.1346 107.2870 107.4047 107.6237 107.7502 107.9504 108.0611 108.1187 108.3264 108.3956 108.5869 108.8721 109.0089 109.0805 109.1695 109.2656 109.5072 109.7467 109.7862 109.9442 110.1173 110.3479 110.4799 110.6402 110.6945 110.9471 111.0336 111.0916 111.1766 111.3614 111.3871 111.6529 111.8813 111.9061 112.0360 112.3120 112.5148 112.7927 112.9550 113.1961 113.2605 113.2991 113.3901 113.5068 113.7085 113.8357 113.9632 114.0771 114.2382 114.3252 114.5650 114.6919 114.7567 114.8140 114.9094 115.0818 115.3481 115.4233 115.5452 115.7880 116.0572 116.1341 116.2094 116.3804 116.6549 116.8301 116.8776 116.9236 117.0903 117.2532 117.4552 117.6154 117.7492 117.8934 118.0281 118.1009 118.4372 118.6003 118.6327 118.9176 119.2024 119.2560 119.4374 119.5468 119.6569 119.9346 120.0707 120.3104 120.3883 120.4598 120.8254 120.9908 121.2859 121.4388 121.4783 121.7576 122.0006 122.0343 122.0839 122.1319 122.3614 122.5119 122.7462 122.8557 123.1397 123.2037 123.5736 123.9220 124.2832 124.2977 124.6588 124.7164 125.0593 125.1257 125.6534 125.9830 126.1545 126.3177 126.4914 126.7932 126.8942 127.1973 127.2585 127.5320 127.7074 127.8396 127.9490 128.5168 128.6499 128.7850 129.1492 129.3753 129.4752 129.5680 129.8337 130.0735 130.3681 130.6780 131.0287 131.1567 131.5474 131.8353 131.9949 132.1133 132.4948 132.6197 132.8519 133.0560 133.2919 133.3869 133.5454 133.7295 133.7855 133.8133 133.8714 134.1505 134.5265 134.8092 135.1030 135.1717 135.4049 135.5066 136.0041 136.2346 136.4038 136.6072 136.7742 136.8518 137.4466 137.5100 137.7738 138.1880 138.4062 138.5500 138.9855 139.1679 139.4479 139.9018 140.0546 140.3046 140.6086 140.9938 141.2406 141.6780 142.0246 142.2725 142.4859 142.8558 142.9785 143.1511 143.2180 143.2243 143.2379 143.5141 143.8531 144.3038 144.5027 144.8426 145.4250 145.6204 145.8167 145.9465 146.8547 146.8727 147.1428 147.2771 147.7090 147.7580 147.8569 148.0147 148.1625 148.2648 148.3721 148.6318 148.9860 149.0351 149.1128 149.2496 149.3402 149.4817 149.6859 149.8086 150.1420 150.2330 150.6106 150.7533 151.0348 151.1791 151.4306 151.7918 151.9049 152.3576 152.6392 152.7956 152.8701 152.9234 152.9771 153.4264 153.6553 153.9277 154.1324 154.2824 154.4167 154.8671 155.0042 155.2376 155.2856 155.4047 155.8493 155.8735 156.5938 156.8639 157.0144 157.3610 157.4178 157.5246 157.6452 157.8927 157.9176 158.1131 158.5116 158.6804 159.0006 159.2688 159.3839 159.6393 159.8558 160.6440 160.8425 161.2836 161.5179 161.8561 161.9816 162.2138 163.1507 164.5249 166.5918 168.1145 172.0073 172.2158 173.0199 175.8895 178.0056 178.3008 182.6873 186.1560 186.5773 187.6738 192.0431 193.4473 195.9140 198.9975 205.3388 206.8919 625.7858 630.3259 633.7167 635.6617 636.2140 637.6679 639.5145 640.2071 642.6215 643.4594 643.6663 644.2559 646.2070 646.5333 648.3004 648.6520 651.7420 1198.6208 1210.0594 -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 -0.292156 -0.514984 0.079945 -0.210634 -0.129553 -0.168756 0.067646 -0.117046 -0.315494 -0.292847 -0.304306 -0.149429 -0.157649 0.016318 -0.264363 -0.172690 0.480765 0.038573 -0.253866 0.050017 0.083710 0.083774 0.066069 0.083271 0.071173 0.071739 0.027957 0.087482 0.099445 0.080713 0.093782 0.094681 0.089878 0.080070 0.087228 0.090460 0.090803 0.081522 0.134656 0.116953 0.106798 0.107850 0.107573 0.116197 0.096539 0.095429 0.088249 0.088545 0.087969 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 8.2922 8.5150 5.9201 6.2106 6.1296 6.1688 5.9324 6.1170 6.3155 6.2928 6.3043 6.1494 6.1576 5.9837 6.2644 6.1727 5.5192 5.9614 6.2539 0.9500 0.9163 0.9162 0.9339 0.9167 0.9288 0.9283 0.9720 0.9125 0.9006 0.9193 0.9062 0.9053 0.9101 0.9199 0.9128 0.9095 0.9092 0.9185 0.8653 0.8830 0.8932 0.8922 0.8924 0.8838 0.9035 0.9046 0.9118 0.9115 0.9120 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 -0.2922 -0.5150 0.0799 -0.2106 -0.1296 -0.1688 0.0676 -0.1170 -0.3155 -0.2928 -0.3043 -0.1494 -0.1576 0.0163 -0.2644 -0.1727 0.4808 0.0386 -0.2539 0.0500 0.0837 0.0838 0.0661 0.0833 0.0712 0.0717 0.0280 0.0875 0.0994 0.0807 0.0938 0.0947 0.0899 0.0801 0.0872 0.0905 0.0908 0.0815 0.1347 0.1170 0.1068 0.1078 0.1076 0.1162 0.0965 0.0954 0.0882 0.0885 0.0880 2.1156 1.9851 3.7604 3.9255 3.8721 3.8692 3.8214 3.9052 3.9472 3.9256 3.9301 3.8545 3.9055 3.7018 3.9183 3.7796 4.1392 3.8447 3.9711 1.0128 1.0057 1.0071 1.0061 1.0125 1.0092 1.0122 1.0185 1.0091 1.0060 1.0007 1.0042 1.0040 1.0051 1.0031 1.0051 1.0033 1.0042 1.0028 0.9908 1.0201 0.9962 1.0359 0.9956 1.0326 0.9957 0.9960 1.0033 1.0065 1.0032 2.1156 1.9851 3.7604 3.9255 3.8721 3.8692 3.8214 3.9052 3.9472 3.9256 3.9301 3.8545 3.9055 3.7018 3.9183 3.7796 4.1392 3.8447 3.9711 1.0128 1.0057 1.0071 1.0061 1.0125 1.0092 1.0122 1.0185 1.0091 1.0060 1.0007 1.0042 1.0040 1.0051 1.0031 1.0051 1.0033 1.0042 1.0028 0.9908 1.0201 0.9962 1.0359 0.9956 1.0326 0.9957 0.9960 1.0033 1.0065 1.0032 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2022 0.8544 1.8132 0.9300 0.9135 0.9296 1.0107 0.9365 1.0060 1.0055 0.9091 1.0161 1.0078 0.9435 1.0111 1.0008 0.9378 0.9394 1.0145 0.9367 1.0168 1.0021 0.9880 1.0009 1.0031 1.0014 0.9866 0.9995 0.9940 0.9995 0.9868 1.8338 0.9742 1.0698 0.9754 0.9349 1.6652 0.9840 0.9921 0.9827 1.0970 0.9855 0.9757 0.9815 0.9815 0.9901 0.9875 0.9898 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 -0.019830074 -816.434880589379 -19.70032 18.96734 -0.73298 21.30621 -20.46607 0.84015 -2.03206 1.40962 -0.62244 1.27692 3.24568