Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 S P O O O O O N N N 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 1 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.1724,.1846,-1.8137;3.2245,.2123,.0999;1.8178,.6001,.8282;4.1821,1.2528,.8139;3.5703,-1.1364,.8614;-5.2795,1.0288,.3482;-5.9796,-.9028,-.5154;-1.4398,.028,.2957;-1.8895,-2.0973,-.6446;-.4335,.8085,.7021;-1.0151,-1.1987,-.1804;-3.65,-.5504,-.155;-2.7347,.3536,.3169;-3.1659,-1.8131,-.6478;.6305,.0659,.4854;.3582,-1.1979,-.0545;-4.0613,-2.876,-1.1957;-5.0847,-.1857,-.139;4.3424,2.6118,.3455;4.5097,-2.1037,.3437;-6.6272,1.5227,.4357;5.6043,2.7484,-.4659;5.9364,-1.6214,.4194;-6.5698,2.8998,1.0454;-2.9736,1.3314,.7093;1.0369,-1.9899,-.3201;-4.6351,-2.5216,-2.0513;-3.4508,-3.7179,-1.5138;-4.7743,-3.2277,-.4506;4.3827,3.2229,1.2463;3.4678,2.9264,-.2271;4.231,-2.3623,-.6797;4.3622,-2.9853,.9649;-7.0688,1.5548,-.5624;-7.2257,.8476,1.0505;6.4779,2.4189,.0972;5.7507,3.7974,-.7259;5.5488,2.1772,-1.3923;6.2055,-1.3203,1.4319;6.1289,-.7882,-.2575;6.5976,-2.4383,.1275;-6.1492,2.8794,2.0512;-5.9845,3.5889,.4358;-7.582,3.2981,1.1175; 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 1400 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 196 Dim 1046 ENuc 2435.0208978147 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 2.457e-05 Time for diagonalization 0.379 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.180 sec Total time needed 0.563 sec 16 15 8 8 8 8 8 7 7 7 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 1 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.1724,.1846,-1.8137;3.2245,.2123,.0999;1.8178,.6001,.8282;4.1821,1.2528,.8139;3.5703,-1.1364,.8614;-5.2795,1.0288,.3482;-5.9796,-.9028,-.5154;-1.4398,.028,.2957;-1.8895,-2.0973,-.6446;-.4335,.8085,.7021;-1.0151,-1.1987,-.1804;-3.65,-.5504,-.155;-2.7347,.3536,.3169;-3.1659,-1.8131,-.6478;.6305,.0659,.4854;.3582,-1.1979,-.0545;-4.0612,-2.876,-1.1957;-5.0847,-.1857,-.139;4.3424,2.6118,.3455;4.5097,-2.1037,.3437;-6.6272,1.5227,.4357;5.6043,2.7484,-.4659;5.9364,-1.6214,.4194;-6.5698,2.8998,1.0454;-2.9736,1.3314,.7093;1.0369,-1.9899,-.3201;-4.6351,-2.5216,-2.0513;-3.4508,-3.7179,-1.5138;-4.7743,-3.2277,-.4506;4.3827,3.2229,1.2463;3.4678,2.9264,-.2271;4.231,-2.3623,-.6797;4.3622,-2.9853,.9649;-7.0688,1.5548,-.5624;-7.2257,.8476,1.0505;6.4779,2.4189,.0972;5.7507,3.7974,-.7259;5.5488,2.1772,-1.3923;6.2055,-1.3203,1.4319;6.1289,-.7882,-.2575;6.5976,-2.4383,.1275;-6.1492,2.8794,2.0512;-5.9845,3.5889,.4358;-7.582,3.2981,1.1175; 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" 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.1724,.1846,-1.8137;3.2245,.2123,.0999;1.8178,.6001,.8282;4.1821,1.2528,.8139;3.5703,-1.1364,.8614;-5.2795,1.0288,.3482;-5.9796,-.9028,-.5154;-1.4398,.028,.2957;-1.8895,-2.0973,-.6446;-.4335,.8085,.7021;-1.0151,-1.1987,-.1804;-3.65,-.5504,-.155;-2.7347,.3536,.3169;-3.1659,-1.8131,-.6478;.6305,.0659,.4854;.3582,-1.1979,-.0545;-4.0613,-2.876,-1.1957;-5.0847,-.1857,-.139;4.3424,2.6118,.3455;4.5097,-2.1037,.3437;-6.6272,1.5227,.4357;5.6043,2.7484,-.4659;5.9364,-1.6214,.4194;-6.5698,2.8998,1.0454;-2.9736,1.3314,.7093;1.0369,-1.9899,-.3201;-4.6351,-2.5216,-2.0513;-3.4508,-3.7179,-1.5138;-4.7743,-3.2277,-.4506;4.3827,3.2229,1.2463;3.4678,2.9264,-.2271;4.231,-2.3623,-.6797;4.3622,-2.9853,.9649;-7.0688,1.5548,-.5624;-7.2257,.8476,1.0505;6.4779,2.4189,.0972;5.7507,3.7974,-.7259;5.5488,2.1772,-1.3923;6.2055,-1.3203,1.4319;6.1289,-.7882,-.2575;6.5976,-2.4383,.1275;-6.1492,2.8794,2.0512;-5.9845,3.5889,.4358;-7.582,3.2981,1.1175; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.6280 1.8900 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 2584 GEPOL Volume 2501.6101 GEPOL Surface-area 1402.4737 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -1825.71421586 2435.02089781 -4260.73511367 -7346.72770374 3085.99259006 -0.03002653 -3645.42638111 1819.71216526 2.00329835 98.000016640280 98.000016640280 196.000033280559 -138.287399276782 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 2.0000 2.0000 2.0000 2.0000 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 -2419.4850 -2103.5789 -525.0674 -524.7565 -524.5270 -524.4962 -523.1714 -395.6229 -393.2290 -392.7814 -283.6305 -282.5876 -282.0050 -281.9429 -281.7785 -281.2659 -281.2642 -281.1403 -280.6435 -279.7050 -279.3866 -279.3121 -279.3101 -279.2520 -218.0735 -184.7886 -162.3817 -162.2261 -162.2214 -134.5427 -134.5164 -134.4784 -33.8410 -33.7732 -33.1270 -32.2141 -31.7063 -31.2147 -29.6028 -27.4513 -25.6923 -24.8596 -24.5150 -24.0178 -23.8287 -23.2671 -22.9962 -21.8561 -21.0822 -20.9123 -20.4383 -20.1505 -19.9951 -18.9921 -18.5659 -17.9096 -17.5493 -17.3086 -16.9901 -16.7686 -16.6268 -16.5013 -16.1678 -15.9601 -15.8772 -15.8426 -15.3002 -15.0381 -14.7830 -14.6387 -14.4369 -14.2358 -14.0309 -14.0019 -13.8087 -13.6027 -13.2806 -13.2289 -13.0775 -13.0465 -12.7908 -12.6309 -12.5116 -12.4628 -12.2657 -11.8304 -11.8199 -11.7023 -11.6257 -11.5135 -11.2644 -11.0729 -10.6211 -10.2215 -9.6386 -9.4972 -9.2561 -8.6385 0.2466 0.8230 2.8591 3.2464 3.2530 3.3714 3.5219 3.6262 3.7604 3.9099 3.9904 4.2931 4.3452 4.5313 4.6759 4.7279 4.8308 4.9938 5.1718 5.2749 5.3276 5.4249 5.5167 5.5456 5.5974 5.6213 5.7382 5.7777 5.8844 5.9882 6.1141 6.2520 6.3055 6.3536 6.5859 6.7156 6.9199 7.0225 7.0861 7.3166 7.4641 7.5490 7.6383 7.8066 8.0320 8.1351 8.2682 8.3818 8.4080 8.5024 8.7202 8.7618 8.7915 8.8830 8.9045 8.9733 9.1015 9.2688 9.4015 9.4971 9.6738 9.7017 9.8340 9.9076 9.9707 10.0688 10.2270 10.5653 10.6970 10.8431 10.8722 10.9577 11.1623 11.5642 11.6171 11.8325 12.0241 12.1130 12.1450 12.2854 12.3748 12.4521 12.5830 12.9356 13.0164 13.1288 13.2499 13.2717 13.3101 13.4922 13.5100 13.5624 13.5974 13.6720 13.7273 13.8949 14.0133 14.0567 14.1520 14.2242 14.3715 14.4412 14.5852 14.6773 14.7127 14.7926 14.8818 14.9985 15.0416 15.1261 15.2412 15.2954 15.3217 15.5017 15.5673 15.6250 15.6832 15.7296 15.9108 16.0708 16.1712 16.2814 16.3363 16.5796 16.6653 16.9400 17.0466 17.2533 17.3638 17.4029 17.5198 17.6024 17.8844 18.0460 18.1676 18.3259 18.5180 18.6799 18.8604 18.8733 19.0360 19.1717 19.2326 19.3877 19.4985 19.7103 19.7228 19.9084 19.9674 20.2076 20.4445 20.6826 20.7979 20.9074 21.2366 21.2884 21.3317 21.4604 21.7267 21.8405 21.9530 22.1812 22.3106 22.5397 22.7351 22.9762 23.0144 23.2297 23.3863 23.6057 23.6952 23.8174 23.8897 24.0689 24.1942 24.3449 24.3695 24.5803 24.8591 24.9308 25.0154 25.2427 25.2597 25.3587 25.5292 25.7782 25.9133 26.0860 26.4695 26.5951 26.7128 26.8225 27.0089 27.1583 27.3381 27.4046 27.4886 27.5942 27.6636 27.8495 27.9510 28.1775 28.3168 28.4100 28.4411 28.5582 28.6735 28.9998 29.2730 29.3289 29.4300 29.9389 29.9983 30.1618 30.3333 30.4289 30.5372 30.6974 30.8892 30.9583 31.1181 31.3477 31.3748 31.5840 31.7040 31.8562 31.9197 32.0146 32.2665 32.4074 32.5806 32.7560 32.9571 33.1495 33.2024 33.3185 33.4987 33.5531 33.6393 33.9414 34.1086 34.3935 34.5515 34.6887 34.7502 34.8335 34.9215 35.1582 35.3153 35.4798 35.7014 35.8629 36.0879 36.4704 36.7088 36.7788 36.9492 37.1053 37.3699 37.5639 37.7273 37.8589 38.0446 38.2643 38.5208 38.6554 38.7950 39.3527 39.5838 39.7015 39.9148 39.9333 40.2716 40.2973 40.4265 40.6199 40.7280 40.8150 40.9656 41.0683 41.1272 41.2136 41.3459 41.4250 41.6405 41.7453 41.7912 41.9354 42.0328 42.0834 42.1347 42.2989 42.3323 42.3541 42.5775 42.6738 42.8548 42.9094 43.1884 43.2681 43.3981 43.4543 43.5382 43.6605 43.7567 43.7900 44.1371 44.4576 44.5574 44.6222 44.7609 44.8730 44.9141 45.0591 45.2581 45.2991 45.4523 45.5606 45.6640 45.7813 45.8949 45.9761 46.0722 46.3498 46.3628 46.7007 46.7229 47.0072 47.1393 47.4120 47.5660 47.8338 47.9793 48.0001 48.0678 48.2412 48.5206 49.1172 49.4630 49.7893 50.0754 50.1640 50.1914 50.2394 50.5611 50.7578 51.0342 51.1698 51.3670 51.6884 51.9058 52.1579 52.3305 52.7280 53.0840 53.2825 53.3833 53.7179 53.8587 53.9538 54.3650 54.6982 55.2525 55.4207 55.6476 55.9415 56.1410 56.3045 56.5589 56.6818 56.7185 56.8444 56.9380 57.2901 57.6793 57.7397 58.1138 58.3315 58.4877 58.7374 58.9581 59.1710 59.2723 59.5835 59.6875 60.1102 60.2536 60.2900 60.5836 60.8080 61.0519 61.3514 61.4505 61.7872 62.3758 62.4789 62.8597 63.1352 63.4157 63.5720 63.8429 64.0612 64.2483 64.7260 64.8465 65.1351 65.2785 65.5081 65.8287 66.0967 66.3075 66.5142 66.9087 67.1043 67.1544 67.2920 67.5118 68.1853 68.6400 68.7119 68.8944 69.3234 69.8532 70.0301 70.4592 70.5256 70.6799 70.9649 71.2614 71.4083 71.4201 71.6509 71.7215 72.0613 72.1754 72.3104 72.3816 72.6419 72.7544 73.1286 73.2310 73.3643 73.5491 73.6144 73.7579 74.2399 74.2758 74.8551 74.9222 75.0454 75.1915 75.7651 76.2395 76.3149 76.6233 76.6823 76.7746 76.8920 77.1279 77.4010 77.4379 77.7128 77.9571 78.2763 78.4285 78.8987 78.9958 79.1282 79.1647 79.2635 79.3511 79.5064 80.0295 80.3357 80.4185 80.5774 80.6302 80.6576 80.8545 80.9882 81.0488 81.1727 81.2675 81.5236 81.8212 82.0530 82.1275 82.2608 82.3138 82.8151 82.8952 82.9542 83.0198 83.1696 83.4014 83.5920 83.6924 83.8439 83.9081 84.2287 84.3940 84.4611 84.5211 84.6356 84.8212 84.9749 85.1013 85.4053 85.5865 85.6271 85.9638 86.1434 86.2605 86.3495 86.5065 86.6853 86.8313 86.9719 87.0188 87.0982 87.1806 87.2907 87.4630 87.6091 87.7875 87.8284 87.9967 88.2696 88.5013 88.6368 88.7016 88.7799 89.2499 89.3614 89.4378 89.5493 89.7139 89.9142 90.0346 90.1398 90.1980 90.4360 90.5297 90.5904 90.7190 90.9312 91.1828 91.2005 91.3630 91.8301 91.9163 92.0147 92.2750 92.3889 92.7664 93.0287 93.0936 93.2729 93.3986 93.5353 93.7164 93.8761 93.9117 94.3238 94.4797 94.6267 94.6952 94.7528 95.2929 95.4484 95.5137 95.6474 95.9743 96.0737 96.4587 96.6877 96.8463 97.1884 97.4026 97.5928 97.7886 98.0347 98.1262 98.1763 98.6412 98.7270 98.7923 98.9713 99.0355 99.2011 99.5020 100.0163 100.0664 100.1349 100.5554 100.6283 100.7216 100.7372 100.9584 101.1387 101.2030 101.2955 101.5799 101.8412 102.0318 102.3477 102.5495 102.6239 102.8265 102.9901 103.1894 103.5024 103.7695 103.9534 104.5517 104.8826 104.9303 105.1266 105.3652 105.5335 105.6615 105.7566 106.0226 106.1324 106.2372 106.2724 106.5119 106.7629 106.9279 107.1085 107.1491 107.4357 107.7080 107.8028 108.0651 108.2540 108.5141 108.6730 108.7020 108.8691 108.9531 109.0809 109.2117 109.3427 110.0595 110.2624 110.3337 110.4084 110.4805 110.8969 111.0185 111.0470 111.2938 111.4108 111.5128 111.6563 111.8576 111.9306 112.1603 112.2045 112.8243 112.8937 113.0158 113.0674 113.1495 113.3349 113.6690 113.7185 113.8197 114.0074 114.1875 114.3356 114.4953 114.7758 114.8569 114.8984 115.0518 115.0815 115.4978 115.6138 115.7541 115.8993 116.4440 116.8434 117.0738 117.3744 117.4960 117.9844 118.1522 118.3537 118.5709 118.6511 118.8707 118.8990 119.4017 119.6427 119.6668 119.6960 119.7650 120.0063 120.3184 121.3241 121.3760 121.4123 121.5637 121.6987 122.0082 122.2238 122.2766 122.5097 122.9690 123.0110 123.5027 123.8449 124.0852 124.4187 124.8466 125.8084 126.2878 126.4858 126.6867 127.0343 127.2596 127.2876 127.6147 127.9292 128.2508 128.4715 128.5032 128.7029 129.2832 129.4175 129.5463 129.8781 130.1351 130.4189 130.7291 131.3348 131.3624 132.2633 132.9515 133.0991 133.1814 133.2297 133.4269 133.5432 133.6110 133.7756 133.8626 133.8967 134.1144 134.1937 134.4966 134.6513 134.7067 134.7772 135.0599 135.4505 136.6421 136.7805 137.0014 137.0818 137.3374 137.8308 137.9869 138.0739 138.2708 138.8381 139.1506 139.2110 140.0321 140.0760 140.2131 140.7339 141.1147 141.3426 141.6325 142.1364 142.3154 142.7252 142.8297 143.1652 143.2160 143.3891 143.5783 143.6738 143.7897 143.8975 143.9803 144.0106 144.2624 144.5119 144.7489 144.8862 145.6825 145.8515 146.3835 146.5225 147.2472 147.3185 147.3529 147.4278 147.6595 147.8190 148.1406 148.1944 148.2536 148.2753 148.3228 148.5182 148.5526 148.6073 148.8284 148.9052 148.9981 149.5315 149.9223 150.0947 150.3336 150.5459 150.6489 150.7819 150.8672 150.8840 151.1551 151.4620 151.9306 152.1708 152.4033 152.6689 152.7273 152.8159 153.2038 153.4207 153.5265 153.8010 153.9855 154.3359 154.9327 155.1341 155.2676 155.7488 155.7728 156.0502 156.4858 156.6110 156.6992 156.9230 157.3734 157.4098 157.7637 157.8677 158.0398 158.1268 158.2314 158.9351 160.1961 160.5555 161.1126 161.7829 161.8018 162.1269 162.5838 163.0616 163.2726 164.5236 165.2459 166.3073 167.5804 167.9558 168.3761 168.4634 169.5713 171.3746 172.0681 172.1551 172.8409 173.0676 173.2508 175.7073 176.2364 177.8623 178.8114 179.2196 179.5183 181.3901 182.2307 182.9897 183.1611 183.5093 184.4468 186.1481 186.2130 186.7358 187.0062 187.5042 187.6271 187.9945 188.2396 189.0799 189.7002 190.4786 191.1307 191.7596 192.2234 192.6885 194.4067 196.0205 196.3586 197.2133 197.8856 199.2176 199.4365 200.6733 202.4840 203.1312 206.2423 207.3221 216.2987 228.2975 232.1507 247.3302 248.1937 259.0790 444.6565 522.2842 627.0566 632.0273 634.1428 636.2932 636.4529 637.1902 639.1794 641.1623 642.8392 646.1579 646.4563 646.6677 646.7425 651.4465 883.2258 890.7814 903.8889 1199.0078 1203.1182 1204.3337 1206.3872 1210.6338 -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 S P O O O O O N N N 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 -0.425276 0.745134 -0.311038 -0.339990 -0.342633 -0.282982 -0.456142 0.159474 -0.340891 -0.355098 0.197713 -0.122953 0.073166 0.193077 0.277211 -0.311740 -0.253849 0.481553 0.047025 0.036368 0.033926 -0.244961 -0.235011 -0.253781 0.159498 0.155871 0.104981 0.095770 0.104203 0.107115 0.092928 0.094771 0.111288 0.099321 0.097783 0.090465 0.099889 0.079353 0.092943 0.077570 0.098542 0.088555 0.088573 0.092279 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 S P O O O O O N N N 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 16.4253 14.2549 8.3110 8.3400 8.3426 8.2830 8.4561 6.8405 7.3409 7.3551 5.8023 6.1230 5.9268 5.8069 5.7228 6.3117 6.2538 5.5184 5.9530 5.9636 5.9661 6.2450 6.2350 6.2538 0.8405 0.8441 0.8950 0.9042 0.8958 0.8929 0.9071 0.9052 0.8887 0.9007 0.9022 0.9095 0.9001 0.9206 0.9071 0.9224 0.9015 0.9114 0.9114 0.9077 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 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 -0.4253 0.7451 -0.3110 -0.3400 -0.3426 -0.2830 -0.4561 0.1595 -0.3409 -0.3551 0.1977 -0.1230 0.0732 0.1931 0.2772 -0.3117 -0.2538 0.4816 0.0470 0.0364 0.0339 -0.2450 -0.2350 -0.2538 0.1595 0.1559 0.1050 0.0958 0.1042 0.1071 0.0929 0.0948 0.1113 0.0993 0.0978 0.0905 0.0999 0.0794 0.0929 0.0776 0.0985 0.0886 0.0886 0.0923 1.9935 5.5055 2.1654 2.1133 2.1086 2.1281 2.0574 3.4165 3.1410 2.7975 4.1223 3.7490 4.0443 3.8689 4.1827 3.9559 3.9144 4.1104 3.8530 3.8482 3.8470 3.9177 3.9191 3.9680 1.0243 1.0114 1.0041 1.0218 1.0041 0.9958 1.0061 1.0085 0.9909 0.9952 0.9959 1.0027 1.0097 1.0176 1.0059 1.0112 1.0096 1.0029 1.0028 1.0069 1.9935 5.5055 2.1654 2.1133 2.1086 2.1281 2.0574 3.4165 3.1410 2.7975 4.1223 3.7490 4.0443 3.8689 4.1827 3.9559 3.9144 4.1104 3.8530 3.8482 3.8470 3.9177 3.9191 3.9680 1.0243 1.0114 1.0041 1.0218 1.0041 0.9958 1.0061 1.0085 0.9909 0.9952 0.9959 1.0027 1.0097 1.0176 1.0059 1.0112 1.0096 1.0029 1.0028 1.0069 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.8310 1.0566 1.2233 1.2019 1.0790 0.8388 0.8530 1.2257 0.8524 1.9010 0.9799 1.0993 1.2750 1.3720 1.6161 1.5969 1.4644 1.5471 1.1831 0.9933 0.9459 0.9443 1.3812 0.9382 0.9810 0.9972 0.9802 0.9702 0.9786 0.9875 0.9681 0.9900 0.9768 0.9772 0.9816 0.9822 0.9881 0.9853 0.9823 0.9873 0.9795 0.9845 0.9900 0.9896 0.9877 0 1 1 2 1 3 1 4 2 14 3 18 4 19 5 17 5 20 6 17 7 9 7 10 7 12 8 10 8 13 9 14 10 15 11 12 11 13 11 17 12 24 13 16 14 15 15 25 16 26 16 27 16 28 18 21 18 29 18 30 19 22 19 31 19 32 20 23 20 33 20 34 21 35 21 36 21 37 22 38 22 39 22 40 23 41 23 42 23 43 -0.019662865 -1825.733878723237 1.64543 -1.49533 0.15010 6.14100 -5.22088 0.92012 1.22727 -0.43763 0.78964 1.22175 3.10545