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:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;s22;s22;/rC:.0307,-.0661,.9125;-.209,-2.1027,1.8074;3.9744,2.37,.553;-2.9661,.2252,1.623;-2.7445,.0607,.1487;-2.1448,-.9467,1.1134;-2.3056,1.3867,2.3257;-4.3071,-.1274,2.2209;-3.8057,-.382,-.7764;-.6931,-1.1072,1.322;-4.0906,.1435,-1.9727;1.4527,-.0949,1.0464;-5.1989,-.4205,-2.8112;-3.3727,1.3024,-2.5944;1.9856,1.2797,1.4211;2.1066,-.4175,-.2744;3.0753,.4633,-.572;3.14,1.4938,.4708;1.7094,-1.619,-1.0458;4.0333,.4248,-1.7212;5.1905,-.4822,-1.4241;5.5204,-1.5431,-2.1499;-2.0299,.7618,-.2663;-2.6546,-1.9022,1.1762;-1.409,1.7431,1.8242;-3.0022,2.2262,2.3734;-2.0388,1.1262,3.3522;-4.7511,-1.0201,1.7822;-4.2108,-.3062,3.2937;-5.0132,.6947,2.086;-4.4041,-1.2259,-.445;1.7402,-.8438,1.7881;-4.8298,-.7365,-3.7908;-5.6783,-1.2791,-2.3408;-5.9694,.3317,-3.0012;-4.0824,2.0874,-2.8687;-2.6186,1.7537,-1.9521;-2.8793,.998,-3.5217;2.2975,1.3603,2.4623;1.237,2.0553,1.2385;.652,-1.5782,-1.3177;1.8453,-2.522,-.4463;2.2862,-1.7299,-1.9615;3.5278,.0995,-2.6324;4.4027,1.4372,-1.9089;5.7754,-.2346,-.5427;6.3634,-2.1681,-1.8831;4.964,-1.8283,-3.0357; 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 1804.8034642719 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 1.855e-05 Time for diagonalization 0.218 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.204 sec Total time needed 0.427 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:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;s22;s22;/rC:.0307,-.0661,.9125;-.209,-2.1027,1.8074;3.9744,2.37,.553;-2.9661,.2252,1.623;-2.7445,.0607,.1487;-2.1448,-.9467,1.1134;-2.3056,1.3867,2.3257;-4.3071,-.1274,2.2209;-3.8057,-.382,-.7764;-.6931,-1.1072,1.322;-4.0906,.1435,-1.9727;1.4527,-.0949,1.0464;-5.1989,-.4205,-2.8112;-3.3727,1.3024,-2.5944;1.9856,1.2797,1.4211;2.1066,-.4175,-.2744;3.0753,.4633,-.572;3.14,1.4938,.4708;1.7094,-1.619,-1.0458;4.0333,.4248,-1.7212;5.1905,-.4822,-1.4241;5.5204,-1.5431,-2.1499;-2.0299,.7618,-.2663;-2.6546,-1.9022,1.1762;-1.409,1.7431,1.8242;-3.0022,2.2262,2.3734;-2.0388,1.1262,3.3522;-4.7511,-1.0201,1.7822;-4.2108,-.3062,3.2937;-5.0132,.6947,2.086;-4.4041,-1.2259,-.445;1.7402,-.8438,1.7881;-4.8298,-.7365,-3.7908;-5.6783,-1.2791,-2.3408;-5.9694,.3317,-3.0012;-4.0824,2.0874,-2.8687;-2.6186,1.7537,-1.9521;-2.8793,.998,-3.5217;2.2975,1.3603,2.4623;1.237,2.0553,1.2385;.652,-1.5782,-1.3177;1.8453,-2.522,-.4463;2.2862,-1.7299,-1.9615;3.5278,.0995,-2.6324;4.4027,1.4372,-1.9089;5.7754,-.2346,-.5427;6.3634,-2.1681,-1.8831;4.964,-1.8283,-3.0357; 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 "1-OCTANOL" 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:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;s22;s22;/rC:.0307,-.0661,.9125;-.209,-2.1027,1.8074;3.9744,2.37,.553;-2.9661,.2252,1.623;-2.7445,.0607,.1487;-2.1448,-.9467,1.1134;-2.3056,1.3867,2.3257;-4.3071,-.1274,2.2209;-3.8057,-.382,-.7764;-.6931,-1.1072,1.322;-4.0906,.1435,-1.9727;1.4527,-.0949,1.0464;-5.1989,-.4205,-2.8112;-3.3727,1.3024,-2.5944;1.9856,1.2797,1.4211;2.1066,-.4175,-.2744;3.0753,.4633,-.572;3.14,1.4938,.4708;1.7094,-1.619,-1.0458;4.0333,.4248,-1.7212;5.1905,-.4822,-1.4241;5.5204,-1.5431,-2.1499;-2.0299,.7618,-.2663;-2.6546,-1.9022,1.1762;-1.409,1.7431,1.8242;-3.0022,2.2262,2.3734;-2.0388,1.1262,3.3522;-4.7511,-1.0201,1.7822;-4.2108,-.3062,3.2937;-5.0132,.6947,2.086;-4.4041,-1.2259,-.445;1.7402,-.8438,1.7881;-4.8298,-.7365,-3.7908;-5.6783,-1.2791,-2.3408;-5.9694,.3317,-3.0012;-4.0824,2.0874,-2.8687;-2.6186,1.7537,-1.9521;-2.8793,.998,-3.5217;2.2975,1.3603,2.4623;1.237,2.0553,1.2385;.652,-1.5782,-1.3177;1.8453,-2.522,-.4463;2.2862,-1.7299,-1.9615;3.5278,.0995,-2.6324;4.4027,1.4372,-1.9089;5.7754,-.2346,-.5427;6.3634,-2.1681,-1.8831;4.964,-1.8283,-3.0357; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2880 GEPOL Volume 2245.9158 GEPOL Surface-area 1339.8823 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -965.42750912 1804.80346427 -2770.23097339 -4895.26953472 2125.03856134 -0.02959924 -1926.42022416 960.99271504 2.00461481 82.000234852957 82.000234852957 164.000469705914 -95.138299919422 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 -524.7808 -523.0881 -523.0441 -283.4208 -282.1569 -281.5925 -280.5750 -280.3388 -280.0013 -279.9407 -279.9266 -279.7768 -279.7753 -279.7658 -279.7385 -279.5313 -279.3292 -279.3131 -279.2034 -279.1993 -279.1890 -279.1681 -33.6995 -31.7104 -31.1435 -27.4322 -26.9473 -25.1848 -25.0448 -23.8943 -23.4132 -23.0839 -22.3776 -21.8453 -21.7648 -21.5441 -21.2294 -20.1827 -18.9305 -18.3441 -18.1197 -18.0321 -17.3357 -17.1631 -16.2666 -16.2266 -15.9275 -15.7640 -15.4910 -15.2101 -15.0302 -14.8108 -14.7475 -14.4689 -14.3189 -14.2799 -14.0502 -13.9759 -13.8943 -13.5082 -13.4232 -13.2482 -13.0806 -12.9309 -12.8906 -12.8491 -12.6649 -12.5586 -12.4019 -12.3638 -12.2555 -12.0357 -11.9290 -11.4546 -11.1686 -11.0035 -10.5594 -10.0336 -9.8926 -9.5150 -9.3739 -8.4178 0.6748 2.0395 2.3204 2.8252 3.1225 3.3849 3.5766 3.7107 3.9398 4.0548 4.2241 4.4216 4.5101 4.6770 4.8373 4.8426 5.0129 5.0922 5.2348 5.4017 5.4274 5.5765 5.6306 5.6652 5.8687 5.9404 6.0421 6.1222 6.2545 6.4143 6.4290 6.5357 6.5520 6.6811 6.8075 6.8584 6.9779 7.0333 7.1972 7.2405 7.4170 7.5006 7.5986 7.7615 7.9305 8.0607 8.1982 8.3655 8.3997 8.5649 8.6247 8.7552 8.9846 9.0092 9.1781 9.3424 9.3993 9.6381 9.6932 9.8519 9.9399 10.1521 10.2477 10.5239 10.6169 10.7320 10.8676 10.9824 11.0764 11.2030 11.2496 11.3744 11.4975 11.5495 11.7790 11.9634 12.0953 12.1877 12.2923 12.4698 12.5959 12.6107 12.7383 12.9142 13.0548 13.0595 13.1292 13.1814 13.3335 13.4571 13.6300 13.7653 13.8278 13.9072 13.9953 14.1944 14.2395 14.3059 14.3341 14.4940 14.5605 14.6886 14.7429 14.8647 14.9668 14.9951 15.0508 15.1682 15.2218 15.2770 15.4074 15.4444 15.4957 15.5606 15.6006 15.7739 15.8214 16.0029 16.0885 16.1696 16.2155 16.2170 16.4970 16.5493 16.6290 16.7596 16.8422 16.9893 17.0587 17.1688 17.3934 17.4538 17.5871 17.6522 17.9700 18.0121 18.1145 18.3308 18.4244 18.5706 18.7377 18.8388 18.9033 19.2256 19.4729 19.5772 19.6943 19.7262 19.9067 20.0171 20.2540 20.3475 20.4836 20.5653 20.8221 20.9300 20.9948 21.1334 21.5337 21.7488 21.9800 22.1737 22.2990 22.5853 22.8688 22.9858 23.1307 23.3594 23.6625 23.8500 23.8961 23.9930 24.1570 24.4785 24.6648 24.8086 25.1117 25.3097 25.5623 25.7030 25.9246 26.0753 26.2076 26.2771 26.5241 26.7712 26.8684 26.9719 27.1949 27.2407 27.3789 27.4914 27.5912 27.8623 27.9601 28.1629 28.3191 28.4217 28.5167 28.6242 28.7172 28.8483 28.9428 29.1758 29.3042 29.4457 29.4775 29.6105 29.6971 29.8997 30.0103 30.1050 30.2217 30.2835 30.4599 30.6701 30.7208 30.8854 31.0937 31.2688 31.3387 31.4735 31.5054 31.6253 31.8995 31.9675 32.1681 32.2314 32.3669 32.4422 32.7408 32.8315 32.8892 33.0014 33.1064 33.3399 33.3565 33.4878 33.7643 33.8852 34.0633 34.2040 34.4451 34.5118 34.6522 34.9188 35.0242 35.1807 35.2915 35.5219 35.7150 35.9074 36.0745 36.0849 36.1351 36.5316 36.7093 36.8344 36.9291 37.0704 37.1079 37.1972 37.3433 37.5272 37.6244 37.8185 37.8909 38.0636 38.1954 38.3270 38.4680 38.6849 38.9322 39.1081 39.2941 39.3015 39.5382 39.7314 39.7644 40.0511 40.1015 40.2977 40.4631 40.6701 40.8387 41.0059 41.1467 41.2363 41.4427 41.5818 41.6743 41.8398 41.8624 41.9486 42.1105 42.2663 42.2976 42.5200 42.6054 42.6791 42.7586 42.7958 42.8674 43.1485 43.2372 43.3674 43.4312 43.5667 43.6665 43.7900 43.8949 44.0175 44.1731 44.3145 44.3229 44.4753 44.6411 44.7857 44.8415 45.0704 45.3083 45.4369 45.6035 45.6627 45.7533 46.0106 46.0443 46.2852 46.3804 46.5447 46.7215 46.7634 46.8616 46.9985 47.2945 47.5215 47.7081 47.7520 48.0548 48.1337 48.5611 48.7856 49.0959 49.2641 49.2952 49.5208 49.6993 50.0219 50.1478 50.6321 50.7672 50.9567 51.1884 51.3321 51.7296 51.8339 52.1589 52.1883 52.5964 52.8205 53.1678 53.6678 53.8641 54.2902 54.4694 54.9083 55.1770 55.4256 55.8855 56.2471 56.4018 56.5682 57.1852 57.5814 57.6552 57.8074 57.8913 58.1614 58.4718 58.8877 59.3369 59.5045 59.7246 59.8932 60.1629 60.2861 60.5087 60.8088 61.1751 61.4921 61.5981 61.8377 62.2923 62.3501 62.6324 62.8889 63.0435 63.2755 63.3451 63.6670 64.1343 64.7346 65.0295 65.5518 65.7452 66.1607 66.4907 66.8840 67.0814 67.2672 67.4764 67.7023 68.1210 68.9919 69.1607 69.2325 69.6231 69.7540 70.1003 70.2601 70.6934 70.7687 71.1259 71.2048 71.3444 71.5516 71.7698 72.1447 72.3525 72.5091 72.6612 72.8623 73.0980 73.2217 73.4907 73.7286 73.7820 73.9016 74.1407 74.3680 74.5023 74.7895 74.9820 75.0212 75.4509 75.5476 75.7164 75.8600 75.9234 76.1906 76.4733 76.6678 76.8857 77.2118 77.2523 77.3629 77.5383 77.7597 77.8623 78.1514 78.2743 78.4464 78.5469 78.9314 78.9490 79.1017 79.1943 79.2611 79.3803 79.4998 79.7197 79.8895 79.9908 80.0889 80.1422 80.3078 80.5804 80.6808 80.7383 81.0677 81.1261 81.1890 81.2146 81.5624 81.7213 81.8808 81.9918 82.1517 82.4268 82.4760 82.5584 82.7144 82.9814 83.0421 83.1580 83.3554 83.5263 83.6797 83.7221 83.8482 83.8848 84.1579 84.3254 84.5303 84.6289 84.7517 84.9476 85.0164 85.1232 85.2377 85.3202 85.4684 85.6647 85.8326 86.0390 86.1439 86.2537 86.2926 86.4723 86.6836 86.7121 86.8220 87.0897 87.1205 87.2497 87.3061 87.4471 87.7202 87.8022 88.1021 88.2041 88.4096 88.6010 88.7726 88.8812 88.8892 89.0614 89.2826 89.5117 89.6031 89.9103 90.1544 90.1641 90.2986 90.3929 90.5675 90.8924 90.9720 91.0555 91.2622 91.2784 91.5024 91.7581 91.8657 91.9981 92.1093 92.3209 92.4015 92.5539 92.8229 92.9160 93.0781 93.2248 93.3212 93.5238 93.5780 93.6342 93.8444 94.0257 94.1332 94.2697 94.2978 94.3545 94.6127 94.7769 94.8352 95.1564 95.1824 95.3874 95.4575 95.6645 95.8319 95.9617 96.2248 96.3718 96.5972 96.6686 96.8766 97.1640 97.1923 97.2908 97.3785 97.6261 97.6835 97.8019 97.9730 98.3482 98.4491 98.5543 98.5983 98.7623 99.0148 99.1591 99.1925 99.4197 99.4418 99.5987 99.7241 99.9305 100.0824 100.3287 100.3640 100.5655 100.7216 100.7799 101.0297 101.1461 101.2383 101.5578 101.6028 101.8828 102.0344 102.1031 102.2315 102.3532 102.4289 102.6227 102.6972 102.9276 103.3450 103.4901 103.6942 103.8792 104.0368 104.1890 104.4400 104.6831 104.7133 105.0756 105.1972 105.3905 105.6486 105.7737 105.8987 106.1687 106.2043 106.4160 106.5557 106.9241 107.1606 107.2475 107.4115 107.4826 107.6510 107.6861 107.9632 108.1018 108.2076 108.4453 108.8934 108.9626 109.0895 109.2582 109.3351 109.3582 109.5436 109.6465 109.8707 109.9255 110.0169 110.1376 110.2477 110.4312 110.5145 110.7044 110.7977 110.9261 111.1294 111.3001 111.4456 111.4598 111.7103 111.8371 112.0448 112.1450 112.3687 112.6333 112.6655 112.7126 112.8329 113.0278 113.3074 113.3257 113.3504 113.5642 113.8106 114.1203 114.3595 114.4482 114.5199 114.7426 114.8142 114.9299 115.0476 115.2725 115.5674 115.6836 115.7831 115.9041 115.9123 116.1925 116.4732 116.5569 116.7578 116.8494 116.9111 117.0396 117.2341 117.3654 117.4459 117.4819 117.6241 117.7198 117.9241 118.0898 118.1980 118.4428 118.5938 118.6487 118.9832 119.2585 119.4429 119.5123 119.7602 119.8604 119.9209 120.2174 120.4269 120.4754 120.6639 120.9848 121.3386 121.4557 121.5907 121.8495 122.0552 122.3054 122.4714 122.6989 122.9282 123.0546 123.2333 123.4495 123.5250 123.6462 123.9686 124.2627 124.6341 124.7031 125.1386 125.4226 125.7950 126.0392 126.0896 126.1958 126.7457 127.0332 127.1526 127.5931 127.8232 128.0290 128.0915 128.1798 128.5912 128.8636 129.0418 129.1814 129.3979 129.5474 129.8598 129.9866 130.1453 130.2641 130.3663 130.7063 130.8132 131.0135 131.1864 131.4011 131.5746 131.8705 132.0253 132.1035 132.2946 133.0435 133.1242 133.6616 133.7212 133.9267 134.1331 134.3570 134.4348 134.6604 134.9228 135.2452 135.4600 135.9735 136.2559 136.5050 137.0316 137.1420 137.8198 138.0041 138.2179 138.6168 138.9616 139.0878 139.3660 139.8255 140.1461 140.2839 140.4055 140.7835 140.9584 141.0605 141.3005 141.4922 141.6305 141.8208 141.9793 142.2283 142.7696 143.0159 143.0508 143.3758 143.6020 143.7380 143.9119 144.3843 144.6345 144.7509 144.8358 145.1278 145.1913 145.4185 145.6577 145.7873 145.9273 146.0472 146.2505 146.5111 146.8012 146.9765 147.2594 147.4201 147.6334 147.9450 148.1208 148.4959 148.6857 148.7557 149.0550 149.1312 149.2245 149.4191 149.4770 149.6682 149.9072 150.0141 150.2098 150.3780 150.6379 150.6961 150.8444 150.9798 151.1969 151.4430 151.7339 151.8928 152.2186 152.5336 152.7276 153.0035 153.2930 153.5250 153.8378 154.0187 154.6257 154.7903 155.0731 155.3862 156.0525 156.7342 156.8815 157.1799 157.3715 157.5595 157.8267 157.8981 157.9783 158.2681 158.5797 158.8295 158.9877 159.2172 159.6511 159.8651 160.2683 160.4436 160.5571 160.9976 161.6438 162.0706 162.9666 164.3470 165.8411 168.1050 168.4580 171.7213 172.8988 172.9861 174.6614 176.1566 176.8256 177.1614 177.9617 179.6692 182.2050 182.3012 185.5325 186.2021 187.5384 188.2641 188.6805 193.8831 194.4286 195.0617 195.9152 196.6461 198.4991 205.7377 209.0425 614.5404 621.7866 626.3155 627.5227 630.7182 633.7800 638.0699 638.9285 639.9896 640.5037 643.1612 643.3943 644.9912 645.4238 645.9126 647.3812 649.1535 650.1040 651.7062 1199.0589 1199.2536 1213.4866 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 -0.285133 -0.464546 -0.451506 0.097327 0.069419 -0.116456 -0.269798 -0.273220 -0.295523 0.403967 -0.043791 0.215645 -0.219413 -0.255093 -0.135907 -0.036247 -0.070203 0.300556 -0.243091 -0.108090 -0.178152 -0.284407 0.096090 0.088344 0.085682 0.095665 0.100247 0.087377 0.097587 0.096853 0.116526 0.107977 0.091936 0.087416 0.093650 0.094447 0.089217 0.097912 0.096852 0.103350 0.115162 0.116995 0.096538 0.103786 0.099347 0.142376 0.129465 0.112866 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 8.2851 8.4645 8.4515 5.9027 5.9306 6.1165 6.2698 6.2732 6.2955 5.5960 6.0438 5.7844 6.2194 6.2551 6.1359 6.0362 6.0702 5.6994 6.2431 6.1081 6.1782 6.2844 0.9039 0.9117 0.9143 0.9043 0.8998 0.9126 0.9024 0.9031 0.8835 0.8920 0.9081 0.9126 0.9064 0.9056 0.9108 0.9021 0.9031 0.8966 0.8848 0.8830 0.9035 0.8962 0.9007 0.8576 0.8705 0.8871 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 -0.2851 -0.4645 -0.4515 0.0973 0.0694 -0.1165 -0.2698 -0.2732 -0.2955 0.4040 -0.0438 0.2156 -0.2194 -0.2551 -0.1359 -0.0362 -0.0702 0.3006 -0.2431 -0.1081 -0.1782 -0.2844 0.0961 0.0883 0.0857 0.0957 0.1002 0.0874 0.0976 0.0969 0.1165 0.1080 0.0919 0.0874 0.0936 0.0944 0.0892 0.0979 0.0969 0.1034 0.1152 0.1170 0.0965 0.1038 0.0993 0.1424 0.1295 0.1129 2.1040 2.0393 2.0501 3.7040 3.7192 3.8692 3.9122 3.9143 3.8711 4.1760 3.7637 3.7591 3.9231 3.9433 3.9257 3.7671 3.4111 4.0732 3.9366 3.8725 3.7929 3.9463 1.0286 1.0333 1.0115 1.0008 0.9999 1.0069 1.0015 1.0016 1.0120 1.0334 0.9961 1.0091 0.9963 0.9976 1.0106 0.9962 1.0249 1.0237 1.0018 1.0029 1.0076 1.0033 1.0220 1.0050 1.0037 1.0093 2.1040 2.0393 2.0501 3.7040 3.7192 3.8692 3.9122 3.9143 3.8711 4.1760 3.7637 3.7591 3.9231 3.9433 3.9257 3.7671 3.4111 4.0732 3.9366 3.8725 3.7929 3.9463 1.0286 1.0333 1.0115 1.0008 0.9999 1.0069 1.0015 1.0016 1.0120 1.0334 0.9961 1.0091 0.9963 0.9976 1.0106 0.9962 1.0249 1.0237 1.0018 1.0029 1.0076 1.0033 1.0220 1.0050 1.0037 1.0093 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1707 0.8088 1.8712 2.0075 0.8762 0.8878 0.9478 0.9498 0.8956 0.9781 1.0121 1.0483 1.0084 0.9864 0.9912 0.9960 0.9901 0.9899 0.9950 1.8584 0.9728 0.9630 0.9691 0.9272 0.9850 0.9675 0.9802 1.0004 0.9824 0.9839 1.0032 0.9826 1.0209 0.9781 0.9783 1.6540 0.9565 0.9911 0.9068 0.9708 0.9787 0.9996 0.9169 1.0148 1.0017 1.9015 0.9761 0.9981 1.0022 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 19 44 20 21 20 45 21 46 21 47 -0.022838253 -965.450347369074 -19.08284 17.27194 -1.81090 -0.50704 0.24217 -0.26487 -9.66834 8.81880 -0.84954 2.01773 5.12866