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:4.3554,-3.0321,-.2311;4.366,-1.425,1.3163;-2.8465,-.1553,-.7956;-2.7241,1.3044,-.3551;-2.9761,2.3111,-1.4732;-2.6114,3.7469,-1.1054;-3.3868,4.36,.0633;-2.4656,-1.1335,.3318;-4.247,-.4848,-1.2987;-2.8682,5.7645,.3521;-4.8885,4.3896,-.1977;-1.0855,-.9193,.8613;-.0194,-1.6131,.4477;1.3561,-1.3981,.8917;1.5883,-.3555,1.9385;2.3065,-2.1597,.308;3.7525,-2.1335,.5476;5.7813,-3.1506,-.1482;6.2165,-4.1836,-1.157;-2.1382,-.3202,-1.6171;-1.7178,1.4801,.0404;-3.4128,1.4805,.4794;-4.0187,2.2664,-1.7987;-2.3812,2.0211,-2.346;-1.5405,3.789,-.8764;-2.7547,4.3835,-1.9864;-3.2108,3.7514,.9578;-2.558,-2.1537,-.0504;-3.1896,-1.032,1.1471;-4.5114,.0932,-2.1848;-4.3327,-1.5397,-1.5674;-4.9991,-.2776,-.5327;-3.0228,6.4262,-.5043;-1.7988,5.7597,.5739;-3.3774,6.2123,1.2081;-5.3083,3.3902,-.3239;-5.4236,4.8595,.6301;-5.1194,4.9594,-1.1019;-.9632,-.1328,1.5989;-.1646,-2.3967,-.2916;2.628,-.2606,2.2256;1.0077,-.5865,2.8337;1.2436,.618,1.5844;1.9855,-2.8796,-.4364;6.0694,-3.4497,.8625;6.2486,-2.1856,-.3575;5.7681,-5.1576,-.9583;5.9628,-3.8854,-2.1749;7.2992,-4.3,-1.1056; 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 1379.0723052468 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 2.405e-05 Time for diagonalization 0.349 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.338 sec Total time needed 0.699 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:4.3554,-3.0321,-.2311;4.366,-1.425,1.3163;-2.8465,-.1553,-.7956;-2.7241,1.3044,-.3551;-2.9761,2.3111,-1.4732;-2.6114,3.7469,-1.1054;-3.3868,4.36,.0633;-2.4656,-1.1335,.3318;-4.247,-.4848,-1.2987;-2.8682,5.7645,.3521;-4.8885,4.3896,-.1977;-1.0855,-.9193,.8613;-.0194,-1.6131,.4477;1.3561,-1.3981,.8917;1.5883,-.3555,1.9385;2.3065,-2.1597,.308;3.7525,-2.1335,.5476;5.7813,-3.1506,-.1482;6.2165,-4.1836,-1.157;-2.1382,-.3202,-1.6171;-1.7178,1.4801,.0404;-3.4128,1.4805,.4794;-4.0187,2.2664,-1.7987;-2.3812,2.0211,-2.346;-1.5405,3.789,-.8764;-2.7547,4.3835,-1.9864;-3.2108,3.7514,.9578;-2.558,-2.1537,-.0504;-3.1896,-1.032,1.1471;-4.5114,.0932,-2.1848;-4.3327,-1.5397,-1.5674;-4.9991,-.2776,-.5327;-3.0228,6.4262,-.5043;-1.7988,5.7597,.5739;-3.3774,6.2123,1.2081;-5.3083,3.3902,-.3239;-5.4236,4.8595,.6301;-5.1194,4.9594,-1.1019;-.9632,-.1328,1.5989;-.1646,-2.3967,-.2916;2.628,-.2606,2.2256;1.0077,-.5865,2.8337;1.2436,.618,1.5844;1.9855,-2.8796,-.4364;6.0694,-3.4497,.8625;6.2486,-2.1856,-.3575;5.7681,-5.1576,-.9583;5.9628,-3.8854,-2.1749;7.2992,-4.3,-1.1056; 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" 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:4.3554,-3.0321,-.2311;4.366,-1.425,1.3163;-2.8465,-.1553,-.7956;-2.7241,1.3044,-.3551;-2.9761,2.3111,-1.4732;-2.6114,3.7469,-1.1054;-3.3868,4.36,.0633;-2.4656,-1.1335,.3318;-4.247,-.4848,-1.2987;-2.8682,5.7645,.3521;-4.8885,4.3896,-.1977;-1.0855,-.9193,.8613;-.0194,-1.6131,.4477;1.3561,-1.3981,.8917;1.5883,-.3555,1.9385;2.3065,-2.1597,.308;3.7525,-2.1335,.5476;5.7813,-3.1506,-.1482;6.2165,-4.1836,-1.157;-2.1382,-.3202,-1.6171;-1.7178,1.4801,.0404;-3.4128,1.4805,.4794;-4.0187,2.2664,-1.7987;-2.3812,2.0211,-2.346;-1.5405,3.789,-.8764;-2.7547,4.3835,-1.9864;-3.2108,3.7514,.9578;-2.558,-2.1537,-.0504;-3.1896,-1.032,1.1471;-4.5114,.0932,-2.1848;-4.3327,-1.5397,-1.5674;-4.9991,-.2776,-.5327;-3.0228,6.4262,-.5043;-1.7988,5.7597,.5739;-3.3774,6.2123,1.2081;-5.3083,3.3902,-.3239;-5.4236,4.8595,.6301;-5.1194,4.9594,-1.1019;-.9632,-.1328,1.5989;-.1646,-2.3967,-.2916;2.628,-.2606,2.2256;1.0077,-.5865,2.8337;1.2436,.618,1.5844;1.9855,-2.8796,-.4364;6.0694,-3.4497,.8625;6.2486,-2.1856,-.3575;5.7681,-5.1576,-.9583;5.9628,-3.8854,-2.1749;7.2992,-4.3,-1.1056; 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 2974 GEPOL Volume 2128.3025 GEPOL Surface-area 1303.2374 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -816.42866124 1379.07230525 -2195.50096649 -3843.32760143 1647.82663494 -0.01687859 -1628.86740013 812.43873889 2.00491104 73.999926504052 73.999926504052 147.999853008103 -82.309655059977 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 -524.5137 -522.8808 -283.2257 -280.9829 -280.6154 -279.7933 -279.6658 -279.5846 -279.5285 -279.3813 -279.3653 -279.2674 -279.2366 -279.1052 -279.0880 -279.0743 -278.9763 -278.9289 -278.9252 -33.4249 -30.8558 -26.0635 -25.5129 -25.0309 -24.4201 -23.8660 -23.1139 -22.4300 -21.6008 -21.4577 -21.2387 -20.6726 -19.4299 -19.0697 -18.3681 -17.9686 -17.6003 -17.2401 -16.4656 -16.3015 -15.9804 -15.6553 -15.4649 -14.9762 -14.7731 -14.5094 -14.4352 -14.3446 -13.9506 -13.8283 -13.6952 -13.4860 -13.2192 -13.1614 -13.0494 -12.8113 -12.7129 -12.5504 -12.3516 -12.3073 -12.1161 -12.0843 -12.0439 -11.7955 -11.4014 -11.2221 -11.0695 -10.9637 -10.8667 -10.6784 -10.5288 -10.5239 -10.1861 -8.6151 0.2898 3.1071 3.2506 3.5050 3.6117 3.7304 3.7527 4.1335 4.3642 4.5165 4.6088 4.7090 4.7892 4.9015 4.9804 5.1143 5.2359 5.3251 5.3377 5.4488 5.5354 5.6102 5.6886 5.7183 5.8247 6.1431 6.2300 6.3116 6.3901 6.4376 6.6063 6.6448 6.7015 6.8303 6.9570 7.1401 7.2036 7.3231 7.3876 7.5561 7.6620 7.8283 7.9223 7.9818 8.0644 8.3550 8.3821 8.5398 8.6228 8.7456 8.9008 8.9774 9.1950 9.2345 9.3855 9.5979 9.7354 9.7936 9.9915 10.0919 10.1156 10.4501 10.5275 10.6806 10.8454 10.9155 11.0179 11.1792 11.3848 11.5304 11.6369 11.8644 11.9311 12.0806 12.1900 12.2869 12.4235 12.4981 12.6474 12.8978 12.9773 13.0725 13.1191 13.2037 13.3823 13.4403 13.5991 13.6473 13.7006 13.8815 13.9708 14.0488 14.1217 14.1557 14.3220 14.3841 14.4213 14.6328 14.6568 14.8309 14.8769 14.9680 15.0205 15.0528 15.0575 15.1715 15.3049 15.3373 15.4744 15.5902 15.6322 15.6761 15.8040 15.8375 15.9460 15.9894 16.1614 16.1945 16.2897 16.3741 16.6734 16.7202 16.9696 17.0814 17.2970 17.4112 17.6011 17.7038 17.9010 18.0357 18.1784 18.4068 18.4405 18.6119 18.6712 18.8298 19.0228 19.2590 19.3426 19.4094 19.5403 19.7506 19.8794 20.1006 20.1988 20.4573 20.6557 20.7108 20.9671 21.0457 21.2113 21.6356 21.7866 21.9529 22.1466 22.3753 22.6327 22.7843 23.1624 23.3253 23.6292 23.7000 23.8461 23.9182 24.0379 24.2293 24.2830 24.6319 24.8271 24.8987 25.2130 25.3855 25.4753 25.5239 25.7972 25.9752 26.0564 26.2740 26.3332 26.4674 26.6825 26.8964 27.0767 27.2897 27.4472 27.5207 27.6694 27.7864 28.0090 28.1640 28.2613 28.3898 28.5161 28.6211 28.6982 29.1220 29.2061 29.3680 29.3991 29.5073 29.5979 29.6642 29.9308 30.1133 30.2122 30.4232 30.5448 30.5842 30.7689 30.8407 30.8926 31.0173 31.1389 31.4350 31.5256 31.7677 32.0698 32.2346 32.3268 32.5105 32.6005 32.8485 32.9202 33.1364 33.2361 33.3010 33.4874 33.5984 33.7346 33.8423 33.9843 34.1044 34.2825 34.3729 34.6297 34.7461 34.7938 34.9717 35.0620 35.1935 35.2718 35.4529 35.5874 35.8864 35.9194 36.1417 36.2179 36.4671 36.6229 36.8558 37.0704 37.3621 37.4396 37.5643 37.7534 37.8882 38.0863 38.1355 38.2754 38.5950 38.7952 38.9418 39.0387 39.2994 39.3348 39.4123 39.5527 39.6956 39.8383 40.1306 40.2325 40.4660 40.6618 40.7091 40.8439 41.0797 41.1745 41.3247 41.4258 41.5810 41.6715 41.8516 41.8858 42.0392 42.1578 42.3245 42.3709 42.5125 42.6195 42.6964 42.8162 42.9224 42.9873 43.0630 43.1734 43.2667 43.4330 43.5904 43.7961 43.8575 43.9099 44.1229 44.2323 44.2820 44.4497 44.4791 44.7004 44.7851 44.9323 44.9883 45.2382 45.3333 45.5713 45.7508 45.8750 46.0455 46.1150 46.3784 46.4008 46.6972 46.8174 47.0309 47.1512 47.3872 47.7551 47.9371 48.1054 48.2568 48.4067 48.4879 48.7443 48.9294 49.2057 49.5450 49.5998 49.7701 50.0522 50.1828 50.3813 50.6848 51.0069 51.2734 51.6525 51.8979 52.0713 52.1836 52.6156 53.1975 53.5810 53.7609 54.1479 54.3286 54.4053 54.9961 55.1324 55.5158 56.5704 56.9135 57.0135 57.3426 57.8152 58.0962 58.2279 58.4130 58.7256 58.8670 59.2089 59.6511 59.8506 60.0415 60.3122 60.6185 60.8748 60.9657 61.3129 61.6167 61.6674 61.9281 62.4290 62.5657 62.8225 62.9469 63.5163 63.6775 64.3068 64.4575 64.7604 65.2699 65.4653 65.8267 66.2093 66.2602 66.9315 67.7639 68.1290 68.2194 69.1105 69.4235 69.7706 69.9300 70.1684 70.3604 70.7715 70.8680 70.9964 71.2096 71.3215 71.3710 71.5276 71.8220 71.9807 72.1293 72.2318 72.3647 72.5241 72.9861 73.1006 73.1665 73.3671 73.4688 73.9927 74.0710 74.3472 74.5476 74.5762 75.1676 75.3135 75.5511 75.7209 75.9853 76.2511 76.7103 76.7879 76.9319 77.1573 77.3032 77.6572 77.7197 77.9984 78.1793 78.3297 78.5705 78.6589 78.7207 79.1525 79.2740 79.3305 79.4190 79.4725 79.6617 79.8069 79.9910 80.1273 80.2694 80.4294 80.5332 80.6265 80.7756 80.8119 81.1931 81.2642 81.4224 81.4321 81.6986 81.8492 81.9056 82.0070 82.2173 82.4499 82.6354 82.7195 82.8569 83.2174 83.3301 83.3505 83.5590 83.6518 83.9078 84.0079 84.0720 84.2086 84.2313 84.3977 84.5896 84.8370 84.9182 85.0256 85.2523 85.4426 85.5359 85.6301 85.7678 85.9144 86.1946 86.2808 86.3595 86.5745 86.6622 86.7844 86.8314 86.9790 87.1315 87.3331 87.4206 87.4613 87.5691 87.8594 87.9527 88.2581 88.4090 88.6850 88.7692 88.9519 89.0270 89.2104 89.2770 89.3177 89.6331 89.7160 89.8651 89.9475 90.0064 90.0290 90.1231 90.3304 90.4965 90.6882 90.9250 91.0340 91.1425 91.4668 91.5550 91.7080 92.0218 92.1896 92.3925 92.4767 92.6297 92.6833 92.8534 93.0718 93.1615 93.3043 93.5167 93.5600 93.7250 94.0284 94.2003 94.3100 94.4834 94.6558 94.8565 95.1062 95.2211 95.3743 95.5000 95.6247 95.7072 95.8313 95.9768 96.1223 96.3646 96.3955 96.7740 96.7954 97.3057 97.4828 97.6164 97.7574 97.8633 97.9598 98.1291 98.2432 98.4268 98.6395 98.7350 98.7529 98.8440 99.0987 99.2758 99.5084 99.6966 99.7490 99.9235 100.1800 100.2934 100.3910 100.5976 100.6409 101.1499 101.2796 101.3969 101.5503 101.5866 101.8337 101.9692 102.0999 102.2919 102.4114 102.4509 102.7363 102.8443 103.0336 103.2773 103.3464 103.6712 103.8741 104.0054 104.4294 104.5217 104.7797 104.8986 104.9421 105.1543 105.2871 105.4071 105.9315 105.9525 106.0607 106.4175 106.8635 106.9024 106.9692 107.2292 107.3580 107.4830 107.7196 107.9335 108.1121 108.2513 108.3969 108.5248 108.5981 108.7836 108.8578 108.9553 109.1207 109.2273 109.3593 109.4495 109.6456 109.8933 110.0734 110.1204 110.4229 110.4952 110.6494 110.8068 111.0014 111.0685 111.1875 111.3403 111.4015 111.6480 111.6796 111.8175 111.9112 111.9823 112.3953 112.5410 112.6191 112.7307 112.9247 113.0337 113.1640 113.3056 113.4186 113.4874 113.6716 113.8380 114.0568 114.2594 114.4290 114.5359 114.7126 114.7726 114.9019 114.9372 115.0270 115.3035 115.3647 115.6736 115.8679 116.0414 116.1873 116.3280 116.3528 116.4324 116.5987 116.8820 116.9397 117.0574 117.1488 117.3568 117.5888 117.6430 117.9748 118.0699 118.1313 118.3132 118.4434 118.7159 118.9754 119.3822 119.4830 119.6029 119.7149 120.0352 120.1529 120.2158 120.3232 120.6247 120.7627 120.8956 121.0285 121.1040 121.4590 121.5309 121.8300 121.8718 121.9832 122.2527 122.3917 122.6503 122.7762 122.8949 123.1016 123.3011 123.4881 123.4955 123.6486 123.7233 124.4172 124.7534 124.8553 124.9544 125.5017 125.6047 126.1514 126.2491 126.4511 126.9202 127.0471 127.2221 127.4826 127.6292 127.7467 128.0433 128.3561 128.7087 128.8565 129.1258 129.2509 129.4664 129.5491 129.6872 129.7969 130.1247 130.2195 130.3382 130.4070 130.7585 131.0610 131.3360 131.4621 131.5669 132.0608 132.6349 132.7801 132.8908 132.9852 133.0857 133.2295 133.5269 133.7316 133.7651 133.8947 134.0908 134.3872 134.4718 134.6896 134.7911 135.1431 135.4810 135.7264 135.8756 136.1449 136.4717 136.7283 136.9863 137.3899 137.8960 137.9615 138.1071 138.2713 138.5210 138.7966 138.8424 139.2094 139.4846 140.0617 140.3058 140.4180 140.8049 141.0825 141.2450 141.8457 141.9948 142.1601 142.6564 142.7824 142.9154 143.1304 143.2314 143.4906 143.8279 143.8980 143.9949 144.5350 144.9473 145.3711 145.5563 145.7159 145.9585 146.0751 146.6179 147.0956 147.1593 147.3318 147.7823 147.8817 148.0817 148.1909 148.2054 148.4988 148.7657 148.8867 148.9910 149.0901 149.1947 149.2454 149.4236 149.6506 149.8142 150.0439 150.2204 150.6125 150.7807 151.0190 151.0834 151.3266 151.5841 151.8210 152.4326 152.5222 152.8430 152.9396 153.0646 153.0894 153.1925 153.3216 153.7817 153.9121 154.0230 154.2449 154.4223 154.8458 155.0079 155.0867 155.2708 155.3959 156.0778 156.3032 156.7104 156.8881 157.1787 157.3077 157.3843 157.4139 157.9077 158.0528 158.1511 158.4495 158.6467 158.9045 158.9773 159.1472 159.7907 159.8910 160.2777 160.5412 160.8744 161.4327 161.5194 162.1162 162.3546 163.1640 164.1022 166.6292 168.3274 172.2611 172.3883 173.0552 176.0392 178.1765 178.4843 182.7904 186.2295 186.6702 187.8020 192.1603 193.6029 196.0755 199.1340 205.5659 206.9635 625.2833 629.5066 633.8706 634.3134 636.3130 637.8395 639.3680 640.0079 641.0264 643.1022 643.6808 643.8906 646.2538 646.4004 648.4395 648.7534 651.6059 1198.7414 1210.1921 -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 -0.285566 -0.485222 0.101523 -0.185486 -0.135571 -0.189730 0.068103 -0.142876 -0.323381 -0.296147 -0.303080 -0.131294 -0.138522 0.007740 -0.261621 -0.163798 0.457655 0.040037 -0.251608 0.042977 0.079968 0.071607 0.072852 0.080124 0.072911 0.078849 0.034358 0.085191 0.092875 0.093709 0.091520 0.085663 0.080418 0.088060 0.088496 0.087508 0.091739 0.084185 0.127764 0.111183 0.108874 0.104849 0.102257 0.112615 0.094142 0.092657 0.087264 0.086998 0.087231 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 8.2856 8.4852 5.8985 6.1855 6.1356 6.1897 5.9319 6.1429 6.3234 6.2961 6.3031 6.1313 6.1385 5.9923 6.2616 6.1638 5.5423 5.9600 6.2516 0.9570 0.9200 0.9284 0.9271 0.9199 0.9271 0.9212 0.9656 0.9148 0.9071 0.9063 0.9085 0.9143 0.9196 0.9119 0.9115 0.9125 0.9083 0.9158 0.8722 0.8888 0.8911 0.8952 0.8977 0.8874 0.9059 0.9073 0.9127 0.9130 0.9128 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 -0.2856 -0.4852 0.1015 -0.1855 -0.1356 -0.1897 0.0681 -0.1429 -0.3234 -0.2961 -0.3031 -0.1313 -0.1385 0.0077 -0.2616 -0.1638 0.4577 0.0400 -0.2516 0.0430 0.0800 0.0716 0.0729 0.0801 0.0729 0.0788 0.0344 0.0852 0.0929 0.0937 0.0915 0.0857 0.0804 0.0881 0.0885 0.0875 0.0917 0.0842 0.1278 0.1112 0.1089 0.1048 0.1023 0.1126 0.0941 0.0927 0.0873 0.0870 0.0872 2.1186 2.0210 3.7900 3.8837 3.8767 3.9137 3.7885 3.9230 3.9513 3.9302 3.9330 3.8773 3.8955 3.7019 3.9198 3.7742 4.1712 3.8502 3.9698 1.0231 1.0084 1.0075 1.0015 1.0101 1.0092 1.0109 1.0156 1.0148 1.0074 1.0014 1.0053 1.0018 1.0042 1.0046 1.0048 1.0007 1.0053 1.0032 0.9935 1.0235 1.0367 0.9964 0.9968 1.0330 0.9959 0.9969 1.0034 1.0034 1.0068 2.1186 2.0210 3.7900 3.8837 3.8767 3.9137 3.7885 3.9230 3.9513 3.9302 3.9330 3.8773 3.8955 3.7019 3.9198 3.7742 4.1712 3.8502 3.9698 1.0231 1.0084 1.0075 1.0015 1.0101 1.0092 1.0109 1.0156 1.0148 1.0074 1.0014 1.0053 1.0018 1.0042 1.0046 1.0048 1.0007 1.0053 1.0032 0.9935 1.0235 1.0367 0.9964 0.9968 1.0330 0.9959 0.9969 1.0034 1.0034 1.0068 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.2001 0.8594 1.8531 0.9486 0.9245 0.9245 1.0081 0.9111 1.0025 0.9994 0.9366 1.0176 1.0053 0.9380 1.0105 1.0054 0.9370 0.9375 1.0087 0.9463 1.0136 0.9965 0.9980 1.0015 0.9900 0.9894 0.9991 1.0008 0.9935 0.9987 0.9876 1.8491 0.9777 1.0643 0.9716 0.9365 1.6691 0.9905 0.9860 0.9830 1.0886 0.9862 0.9757 0.9816 0.9820 0.9896 0.9897 0.9882 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 -0.019025414 -816.447686654612 -26.10600 25.14234 -0.96366 19.56103 -19.84271 -0.28168 -5.86779 5.32251 -0.54529 1.14251 2.90402