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:3.6074,-.3815,-1.7948;3.3544,.1021,.0405;1.9098,.749,.4274;4.3009,1.222,.6427;3.4249,-1.0488,1.1304;-5.2071,1.0271,.6015;-5.937,-.733,-.552;-1.3652,.1444,.1039;-1.8649,-1.9933,-.7807;-.3383,.9305,.4406;-.9665,-1.0869,-.3828;-3.597,-.4502,-.1906;-2.6576,.4629,.2109;-3.1404,-1.7126,-.7067;.7147,.1883,.1697;.4131,-1.0811,-.3424;-4.0686,-2.7835,-1.1787;-5.0294,-.0919,-.081;4.8849,2.2788,-.1484;4.2792,-2.2038,.9934;-6.5484,1.5198,.7622;3.8822,3.3392,-.5279;5.7368,-1.8723,1.1912;-6.4746,2.7927,1.5652;-2.8766,1.4426,.6103;1.0754,-1.8717,-.6494;-4.6505,-2.4604,-2.0411;-3.4841,-3.6548,-1.4648;-4.7752,-3.0786,-.4037;5.3581,1.8469,-1.0323;5.669,2.6902,.4848;4.1076,-2.6649,.0187;3.928,-2.8947,1.7579;-6.9917,1.7005,-.2193;-7.1534,.7696,1.2752;3.128,2.9655,-1.2212;4.4079,4.1549,-1.0261;3.3802,3.7511,.3476;6.3105,-2.8,1.1911;5.9099,-1.3721,2.1441;6.13,-1.2457,.3896;-6.0464,2.6228,2.5533;-5.8881,3.5585,1.0571;-7.4828,3.1832,1.7031; 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 2439.6111079736 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 2.452e-05 Time for diagonalization 0.380 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.177 sec Total time needed 0.561 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:3.6074,-.3815,-1.7948;3.3544,.1021,.0405;1.9098,.749,.4274;4.3009,1.222,.6427;3.4249,-1.0488,1.1304;-5.2071,1.0271,.6015;-5.937,-.733,-.552;-1.3652,.1444,.1039;-1.8649,-1.9933,-.7807;-.3383,.9305,.4406;-.9665,-1.0869,-.3828;-3.597,-.4502,-.1906;-2.6576,.4629,.2109;-3.1404,-1.7126,-.7067;.7147,.1883,.1697;.4131,-1.0811,-.3424;-4.0686,-2.7835,-1.1787;-5.0294,-.0919,-.081;4.8849,2.2787,-.1484;4.2792,-2.2038,.9934;-6.5484,1.5198,.7622;3.8822,3.3392,-.5279;5.7368,-1.8723,1.1912;-6.4746,2.7927,1.5652;-2.8766,1.4426,.6103;1.0754,-1.8717,-.6494;-4.6505,-2.4604,-2.0411;-3.4841,-3.6548,-1.4648;-4.7752,-3.0786,-.4037;5.3581,1.8469,-1.0323;5.669,2.6902,.4848;4.1076,-2.6649,.0187;3.928,-2.8947,1.7579;-6.9917,1.7005,-.2193;-7.1534,.7696,1.2752;3.128,2.9655,-1.2212;4.4079,4.1549,-1.0261;3.3802,3.7511,.3476;6.3105,-2.8,1.1911;5.9099,-1.3721,2.1441;6.13,-1.2457,.3896;-6.0464,2.6228,2.5533;-5.8881,3.5585,1.0571;-7.4828,3.1832,1.7031; 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:3.6074,-.3815,-1.7948;3.3544,.1021,.0405;1.9098,.749,.4274;4.3009,1.222,.6427;3.4249,-1.0488,1.1304;-5.2071,1.0271,.6015;-5.937,-.733,-.552;-1.3652,.1444,.1039;-1.8649,-1.9933,-.7807;-.3383,.9305,.4406;-.9665,-1.0869,-.3828;-3.597,-.4502,-.1906;-2.6576,.4629,.2109;-3.1404,-1.7126,-.7067;.7147,.1883,.1697;.4131,-1.0811,-.3424;-4.0686,-2.7835,-1.1787;-5.0294,-.0919,-.081;4.8849,2.2788,-.1484;4.2792,-2.2038,.9934;-6.5484,1.5198,.7622;3.8822,3.3392,-.5279;5.7368,-1.8723,1.1912;-6.4746,2.7927,1.5652;-2.8766,1.4426,.6103;1.0754,-1.8717,-.6494;-4.6505,-2.4604,-2.0411;-3.4841,-3.6548,-1.4648;-4.7752,-3.0786,-.4037;5.3581,1.8469,-1.0323;5.669,2.6902,.4848;4.1076,-2.6649,.0187;3.928,-2.8947,1.7579;-6.9917,1.7005,-.2193;-7.1534,.7696,1.2752;3.128,2.9655,-1.2212;4.4079,4.1549,-1.0261;3.3802,3.7511,.3476;6.3105,-2.8,1.1911;5.9099,-1.3721,2.1441;6.13,-1.2457,.3896;-6.0464,2.6228,2.5533;-5.8881,3.5585,1.0571;-7.4828,3.1832,1.7031; 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 2597 GEPOL Volume 2505.4658 GEPOL Surface-area 1399.4298 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1825.71449834 2439.61110797 -4265.32560631 -7355.89632971 3090.57072340 -0.02983068 -3645.42194596 1819.70744762 2.00330111 97.999983454821 97.999983454821 195.999966909642 -138.288050508326 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 -2419.5160 -2103.6006 -525.0887 -524.7640 -524.5278 -524.5162 -523.1760 -395.6265 -393.2075 -392.7878 -283.6312 -282.6258 -282.0167 -281.9416 -281.7803 -281.2604 -281.2498 -281.1381 -280.6434 -279.7148 -279.3920 -279.3106 -279.3096 -279.2854 -218.1043 -184.8097 -162.4121 -162.2566 -162.2528 -134.5627 -134.5350 -134.5036 -33.8592 -33.7844 -33.1280 -32.2160 -31.7309 -31.2165 -29.6039 -27.4553 -25.7012 -24.8582 -24.5158 -24.0236 -23.8288 -23.3097 -22.9984 -21.9184 -21.1273 -20.9146 -20.3960 -20.2901 -19.9770 -18.9024 -18.5647 -17.8566 -17.5975 -17.2606 -16.9589 -16.8192 -16.6705 -16.5004 -16.1689 -15.9751 -15.9012 -15.8521 -15.1554 -14.8324 -14.7989 -14.7587 -14.6200 -14.3200 -14.1293 -14.0270 -13.8124 -13.5556 -13.3607 -13.2321 -13.0884 -13.0289 -12.8278 -12.5938 -12.5094 -12.4494 -12.2741 -11.9427 -11.8185 -11.6521 -11.6018 -11.4869 -11.1842 -11.0765 -10.6320 -10.2242 -9.6462 -9.5470 -9.2263 -8.6719 0.2622 0.8194 2.9708 3.1738 3.3116 3.3744 3.4316 3.7084 3.7418 3.8984 4.0224 4.1194 4.2856 4.4554 4.6078 4.7388 4.8161 4.9698 5.1876 5.2388 5.3566 5.4375 5.5453 5.5660 5.6165 5.6653 5.7499 5.8371 5.8763 6.0187 6.1191 6.2172 6.2836 6.3512 6.4862 6.7300 7.0078 7.0527 7.1677 7.2732 7.3378 7.5212 7.7032 7.7970 8.0292 8.0934 8.2529 8.3140 8.4406 8.4878 8.5868 8.7051 8.8410 8.9008 8.9116 8.9484 9.0615 9.1728 9.2884 9.4556 9.6390 9.8257 9.8496 9.9427 10.0020 10.0414 10.1219 10.3859 10.6228 10.7197 10.9076 11.1048 11.1405 11.3754 11.6816 11.8002 11.9783 12.0210 12.0691 12.1831 12.2538 12.5382 12.6905 12.9152 13.0088 13.1026 13.2447 13.3043 13.3465 13.4420 13.4688 13.5520 13.6423 13.7333 13.8814 13.9077 13.9369 14.0896 14.0965 14.2259 14.3639 14.4885 14.6184 14.6495 14.7730 14.8084 14.9573 14.9776 15.0643 15.0959 15.2291 15.2633 15.2871 15.4399 15.5255 15.6484 15.7169 15.7955 15.8387 15.9647 16.0550 16.2205 16.3208 16.4435 16.6212 16.8569 16.9795 17.2028 17.2915 17.3517 17.4232 17.7361 17.8502 18.0179 18.1401 18.2330 18.5473 18.6165 18.7379 18.7647 18.9654 19.1743 19.2166 19.3928 19.4131 19.5548 19.6833 19.8622 19.8867 19.9565 20.4044 20.5818 20.7993 20.9315 21.0263 21.3234 21.4150 21.5571 21.6722 21.9366 22.2427 22.4206 22.5001 22.6011 22.7510 22.9597 23.1022 23.2230 23.5133 23.6167 23.6647 23.7622 23.8066 23.9977 24.1569 24.2286 24.3671 24.4475 24.6578 24.7651 25.0301 25.0463 25.2742 25.3559 25.5876 25.9272 25.9705 26.2904 26.3213 26.5758 26.6887 26.7575 26.9318 27.2124 27.3657 27.4326 27.5085 27.5925 27.6744 27.7793 27.9940 28.2008 28.2506 28.3918 28.4177 28.5198 28.8356 28.9712 29.0662 29.3634 29.5667 29.8011 29.9185 30.2168 30.2789 30.3673 30.6081 30.7099 30.8508 30.9170 31.0802 31.2095 31.2320 31.5490 31.6913 31.8242 31.9772 32.0331 32.0602 32.3735 32.6051 32.8220 32.8838 33.1891 33.3150 33.4051 33.5322 33.6402 33.7613 34.1027 34.3627 34.4429 34.5679 34.6504 34.7952 34.8676 34.9605 35.1929 35.2323 35.5515 35.7290 35.9641 36.2762 36.6866 36.8086 36.8843 37.0139 37.1601 37.2783 37.5032 37.6207 37.8285 38.0689 38.3374 38.5418 38.7766 38.9426 39.1990 39.4234 39.5627 39.7792 40.1141 40.2990 40.3970 40.4843 40.6259 40.7444 40.8196 40.9597 41.0052 41.0604 41.1427 41.3966 41.4604 41.5514 41.6688 41.7359 41.8142 42.0305 42.1016 42.1610 42.2381 42.4211 42.4502 42.5508 42.5974 42.6645 42.8780 43.0381 43.1582 43.3098 43.4265 43.5477 43.6858 43.9093 44.0477 44.0990 44.3667 44.5027 44.6359 44.7227 44.8198 44.9618 45.1328 45.2506 45.3529 45.4025 45.5826 45.6738 45.8106 45.8620 45.9335 46.1417 46.3440 46.3861 46.6518 46.8261 46.9975 47.1192 47.3253 47.5516 47.7011 47.8190 48.0680 48.1802 48.4584 48.6710 49.0622 49.1981 49.6728 49.9865 50.0132 50.2101 50.2896 50.6763 50.7920 50.8748 51.0193 51.2872 51.7045 51.8867 51.9346 52.0333 52.4961 52.9327 53.1352 53.2975 53.6451 53.7879 54.1336 54.6241 54.9749 55.2824 55.5319 55.6909 55.8650 56.0940 56.3365 56.5801 56.7804 56.8715 57.0226 57.1763 57.1965 57.6087 57.8298 57.8433 58.2191 58.3495 58.5696 58.9208 59.0844 59.3725 59.5383 59.8217 60.0197 60.1593 60.5644 60.7834 61.0082 61.1298 61.7971 61.8941 62.0575 62.2751 62.4186 62.6656 62.9248 63.3132 63.5060 63.7521 63.9746 64.1220 64.5077 64.8144 65.0081 65.2273 65.3347 65.6773 66.0322 66.2494 66.4832 66.7734 66.9966 67.0583 67.5572 67.8146 68.0894 68.5199 68.8442 69.1489 69.4311 69.7711 69.9601 70.3468 70.6159 70.6858 71.1252 71.2660 71.3944 71.4638 71.6894 71.7210 72.0758 72.1314 72.2651 72.5105 72.6432 72.7818 73.0151 73.3801 73.4972 73.6919 73.9057 74.1790 74.2713 74.4740 74.6721 74.6840 75.0628 75.1885 75.5667 76.0694 76.3141 76.4225 76.7587 76.8409 77.0330 77.2601 77.3942 77.6691 77.7748 78.0474 78.4326 78.6168 78.8627 79.0623 79.1111 79.2081 79.2572 79.4106 79.9083 79.9574 80.2477 80.3780 80.5972 80.6562 80.7012 80.7761 80.9197 81.0435 81.1732 81.1839 81.3108 81.7418 81.8830 81.9457 82.2079 82.2607 82.4626 82.6815 82.9999 83.1234 83.1889 83.4715 83.5006 83.7631 83.8426 83.8947 84.1151 84.3844 84.5121 84.6409 84.6721 84.7735 84.9316 85.1225 85.3415 85.5041 85.5815 85.6619 86.1553 86.2421 86.3360 86.4672 86.6814 86.7246 86.8045 87.0070 87.1171 87.2893 87.3426 87.4772 87.6301 87.7068 87.7456 87.9970 88.1249 88.5639 88.5863 88.6953 88.8820 89.2535 89.3139 89.3792 89.5713 89.7465 89.8977 90.0852 90.2779 90.3628 90.4452 90.6351 90.7504 90.8865 91.1018 91.2854 91.3608 91.6538 91.6891 91.8809 92.0047 92.2151 92.2782 92.4263 92.9718 92.9984 93.2256 93.5286 93.5835 93.8080 94.0714 94.1051 94.3085 94.4640 94.4962 94.6168 94.7979 95.1500 95.4153 95.5507 95.6789 96.0150 96.0440 96.4906 96.8122 97.0578 97.3394 97.3926 97.4808 98.0077 98.0763 98.0821 98.1341 98.5646 98.6240 98.7291 98.9887 99.0791 99.3604 99.5452 100.0341 100.1966 100.3288 100.4099 100.5613 100.6046 100.8107 101.0287 101.1460 101.2301 101.2548 101.6272 101.9555 102.2401 102.4094 102.5487 102.7083 102.8473 103.0767 103.1472 103.4164 103.8621 103.9230 104.4974 104.8720 105.0522 105.1279 105.1768 105.6236 105.7930 105.8139 106.0813 106.2071 106.2861 106.3857 106.4961 106.6562 106.9173 106.9683 107.1520 107.2009 107.6992 107.7348 108.0298 108.2628 108.5852 108.6295 108.7550 108.8556 108.9409 109.0251 109.2534 109.4344 109.8012 110.2557 110.3428 110.4507 110.6155 110.8775 110.9343 111.2078 111.2231 111.4854 111.6368 111.6625 111.8671 111.9930 112.1478 112.3151 112.6770 112.7727 113.0682 113.1079 113.3476 113.3750 113.4203 113.6605 113.7140 114.0307 114.2181 114.2894 114.5072 114.6829 114.8193 114.8455 115.0832 115.2322 115.4405 115.5136 115.7645 115.8767 116.4686 116.8328 117.0644 117.3413 117.4167 117.6436 118.0322 118.3237 118.4996 118.6355 118.7056 118.9158 119.3265 119.5353 119.6534 119.6906 119.7543 120.0194 120.5533 121.2397 121.3759 121.4714 121.5373 121.6426 122.0244 122.2738 122.4185 122.4412 122.7821 123.2501 123.5108 123.7951 124.1297 124.4941 125.0118 125.8429 126.4007 126.4607 126.6350 127.0155 127.1447 127.3312 127.5413 127.9429 128.2999 128.3293 128.4378 128.6239 129.1686 129.2951 129.4186 129.8452 130.1708 130.4109 130.8767 131.3874 131.6687 132.4306 132.9345 133.0668 133.2123 133.3392 133.4357 133.6146 133.7610 133.7827 133.8143 133.8589 134.0134 134.2524 134.2983 134.5304 134.7197 134.8846 135.0430 135.3329 136.8032 136.8647 136.9655 137.0758 137.4155 137.8067 137.9060 138.1175 138.2485 138.7565 139.1089 139.2246 139.9200 140.0395 140.3219 140.6868 140.8097 141.4198 141.7471 142.0822 142.2068 142.3978 142.7395 143.0895 143.2572 143.4298 143.5897 143.7199 143.7793 143.9469 143.9821 144.0756 144.4867 144.5251 144.7944 144.9711 145.6930 146.0088 146.3360 146.5341 147.0103 147.2724 147.3927 147.4471 147.6545 148.1571 148.1910 148.2936 148.3514 148.3809 148.4104 148.4792 148.5586 148.6011 148.7768 148.8439 149.2203 149.6946 149.8487 150.1054 150.3600 150.5427 150.5963 150.7432 150.8061 150.8264 151.1928 151.3745 152.0179 152.1850 152.2714 152.6580 152.7687 152.8712 153.1391 153.2771 153.4281 153.6704 153.8409 154.6764 155.0209 155.0951 155.3316 155.7169 155.8520 156.0711 156.4247 156.6534 156.7958 156.8426 157.2951 157.3798 157.6968 157.9235 157.9770 158.0995 158.2387 158.8941 160.1187 160.9481 161.2518 161.8525 162.0048 162.3506 162.4481 162.9738 163.3654 164.4637 165.2146 166.2183 167.3491 167.7891 168.3639 168.5037 169.3729 171.6968 171.9012 172.1514 172.7256 173.0059 173.7601 175.5084 176.4801 177.9013 178.7034 179.3648 179.9469 180.7365 182.1404 182.8882 183.0651 183.5779 184.0255 186.0825 186.2221 186.8816 187.0628 187.5194 187.8112 187.8468 188.3589 188.6300 189.6711 190.2680 190.6667 191.5062 192.3295 192.6259 194.2905 195.9502 196.6648 197.5893 198.3457 199.0967 199.5289 200.3736 202.5675 203.4327 206.0236 207.0583 216.5647 228.8727 232.3914 247.4423 248.1461 259.1464 445.2491 522.4563 626.9679 632.3886 634.1189 636.0560 636.5214 637.1387 639.0071 641.2107 642.8009 646.1849 646.4386 646.6460 646.7198 651.3699 883.6132 890.7097 903.9266 1198.8932 1203.4321 1204.6256 1207.0184 1210.1922 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 -0.427072 0.742544 -0.303715 -0.340930 -0.343435 -0.283420 -0.455866 0.155806 -0.341232 -0.361909 0.170068 -0.116131 0.071421 0.192009 0.297716 -0.284176 -0.255820 0.477078 0.032585 0.036350 0.035787 -0.236749 -0.239070 -0.254307 0.158973 0.146888 0.105497 0.095802 0.105078 0.095288 0.110620 0.095071 0.109716 0.099529 0.097488 0.080987 0.098230 0.091987 0.098245 0.092403 0.080827 0.088987 0.088341 0.092512 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 16.4271 14.2575 8.3037 8.3409 8.3434 8.2834 8.4559 6.8442 7.3412 7.3619 5.8299 6.1161 5.9286 5.8080 5.7023 6.2842 6.2558 5.5229 5.9674 5.9637 5.9642 6.2367 6.2391 6.2543 0.8410 0.8531 0.8945 0.9042 0.8949 0.9047 0.8894 0.9049 0.8903 0.9005 0.9025 0.9190 0.9018 0.9080 0.9018 0.9076 0.9192 0.9110 0.9117 0.9075 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 -0.4271 0.7425 -0.3037 -0.3409 -0.3434 -0.2834 -0.4559 0.1558 -0.3412 -0.3619 0.1701 -0.1161 0.0714 0.1920 0.2977 -0.2842 -0.2558 0.4771 0.0326 0.0363 0.0358 -0.2367 -0.2391 -0.2543 0.1590 0.1469 0.1055 0.0958 0.1051 0.0953 0.1106 0.0951 0.1097 0.0995 0.0975 0.0810 0.0982 0.0920 0.0982 0.0924 0.0808 0.0890 0.0883 0.0925 1.9943 5.5020 2.1767 2.1186 2.1088 2.1289 2.0563 3.4253 3.1406 2.8052 4.1851 3.7428 4.0452 3.8687 4.1550 3.9726 3.9144 4.1094 3.8515 3.8568 3.8457 3.9023 3.9121 3.9684 1.0242 1.0201 1.0047 1.0218 1.0033 1.0094 0.9917 1.0088 0.9913 0.9962 0.9955 1.0160 1.0086 1.0061 1.0086 1.0062 1.0145 1.0031 1.0028 1.0068 1.9943 5.5020 2.1767 2.1186 2.1088 2.1289 2.0563 3.4253 3.1406 2.8052 4.1851 3.7428 4.0452 3.8687 4.1550 3.9726 3.9144 4.1094 3.8515 3.8568 3.8457 3.9023 3.9121 3.9684 1.0242 1.0201 1.0047 1.0218 1.0033 1.0094 0.9917 1.0088 0.9913 0.9962 0.9955 1.0160 1.0086 1.0061 1.0086 1.0062 1.0145 1.0031 1.0028 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 1.8221 1.0660 1.2247 1.2010 1.0748 0.8557 0.8566 1.2263 0.8524 1.9002 0.9841 1.1030 1.2754 1.3723 1.6140 1.5909 1.5022 1.5459 1.1847 0.9882 0.9469 0.9445 1.3762 0.9259 0.9778 0.9970 0.9838 0.9638 0.9932 0.9773 0.9676 0.9893 0.9783 0.9767 0.9827 0.9813 0.9811 0.9830 0.9857 0.9831 0.9877 0.9784 0.9897 0.9898 0.9878 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 -0.019526621 -1825.734024962111 -2.82682 2.89925 0.07242 6.36628 -5.51932 0.84696 5.28286 -4.18506 1.09780 1.38843 3.52911