Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 F F F O O O N N 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 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 325.17800959999977 AuxInfo=1/0/N:10,18,19,21,22,11,12,15,16,23,17,20,13,14,9,24,1,2,3,8,7,4,5,6/E:(2,3)(4,5)(6,7)(17,18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:39nFFFOOON2N2CCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s4s10;s5s10;s9;s6s7s13;s8s13;s6;s16;s17;s17;;s18s20;s19s20;s7s8;s1s2s3s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s15;s18;s19;s21;s22;s23;/rC:-5.344,1.7124,-1.8484;-4.3502,2.9673,-.4125;-5.7596,1.4883,.2487;3.8543,.8462,1.3559;3.5568,.8579,-.9371;.7774,-1.261,-.0795;1.9924,-3.1907,.0638;4.3269,-3.1191,.3934;3.0573,.4136,.2929;4.3978,2.8527,.1284;3.8976,2.2647,1.435;3.5795,2.2775,-1.0131;3.0814,-1.0857,.2757;1.9392,-1.8737,.0845;4.2595,-1.7874,.4171;-.4134,-2.0476,-.1729;-1.5601,-1.0883,-.2837;-2.4565,-1.1815,-1.3386;-1.7463,-.0922,.6736;-3.668,.7214,-.5191;-3.5107,-.2865,-1.4585;-2.7887,.8088,.5577;3.1835,-3.7492,.2201;-4.779,1.7175,-.6374;2.0328,.7978,.4317;4.3035,3.9404,.1468;5.4556,2.6151,-.0101;2.8973,2.655,1.6684;4.553,2.5147,2.2696;4.0028,2.5349,-1.9842;2.5539,2.6708,-.9821;-.5145,-2.6757,.7161;-.3707,-2.7045,-1.0437;5.1965,-1.2618,.5625;-2.3305,-1.9527,-2.0883;-1.0699,-.0098,1.5154;-4.1856,-.3827,-2.2979;-2.904,1.5792,1.3096;3.2135,-4.8325,.198; 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 1341 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 954 ENuc 2035.5179932547 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 6.851e-06 Time for diagonalization 0.874 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.692 sec Total time needed 1.572 sec 9 9 9 8 8 8 7 7 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 1 325.17800959999977 AuxInfo=1/0/N:10,18,19,21,22,11,12,15,16,23,17,20,13,14,9,24,1,2,3,8,7,4,5,6/E:(2,3)(4,5)(6,7)(17,18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:39nFFFOOON2N2CCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s4s10;s5s10;s9;s6s7s13;s8s13;s6;s16;s17;s17;;s18s20;s19s20;s7s8;s1s2s3s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s15;s18;s19;s21;s22;s23;/rC:-5.344,1.7124,-1.8484;-4.3502,2.9673,-.4125;-5.7596,1.4883,.2487;3.8543,.8462,1.3559;3.5568,.8579,-.9371;.7774,-1.261,-.0795;1.9924,-3.1907,.0638;4.3269,-3.1191,.3934;3.0573,.4136,.2929;4.3978,2.8527,.1284;3.8976,2.2647,1.435;3.5795,2.2775,-1.0131;3.0814,-1.0857,.2757;1.9392,-1.8737,.0845;4.2595,-1.7874,.4171;-.4134,-2.0476,-.1729;-1.5601,-1.0883,-.2837;-2.4565,-1.1815,-1.3386;-1.7463,-.0922,.6736;-3.668,.7214,-.5191;-3.5107,-.2865,-1.4585;-2.7887,.8088,.5577;3.1835,-3.7492,.2201;-4.779,1.7175,-.6374;2.0328,.7978,.4317;4.3035,3.9404,.1468;5.4556,2.615,-.0101;2.8973,2.655,1.6684;4.553,2.5147,2.2696;4.0028,2.5349,-1.9842;2.5539,2.6708,-.9821;-.5145,-2.6757,.7161;-.3707,-2.7045,-1.0437;5.1965,-1.2618,.5625;-2.3305,-1.9527,-2.0883;-1.0699,-.0098,1.5154;-4.1856,-.3827,-2.2979;-2.904,1.5792,1.3096;3.2135,-4.8325,.198; 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" 325.17800959999977 AuxInfo=1/0/N:10,18,19,21,22,11,12,15,16,23,17,20,13,14,9,24,1,2,3,8,7,4,5,6/E:(2,3)(4,5)(6,7)(17,18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:39nFFFOOON2N2CCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s4s10;s5s10;s9;s6s7s13;s8s13;s6;s16;s17;s17;;s18s20;s19s20;s7s8;s1s2s3s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s15;s18;s19;s21;s22;s23;/rC:-5.344,1.7124,-1.8484;-4.3502,2.9673,-.4125;-5.7596,1.4883,.2487;3.8543,.8462,1.3559;3.5568,.8579,-.9371;.7774,-1.261,-.0795;1.9924,-3.1907,.0638;4.3269,-3.1191,.3934;3.0573,.4136,.2929;4.3978,2.8527,.1284;3.8976,2.2647,1.435;3.5795,2.2775,-1.0131;3.0814,-1.0857,.2757;1.9392,-1.8737,.0845;4.2595,-1.7874,.4171;-.4134,-2.0476,-.1729;-1.5601,-1.0883,-.2837;-2.4565,-1.1815,-1.3386;-1.7463,-.0922,.6736;-3.668,.7214,-.5191;-3.5107,-.2865,-1.4585;-2.7887,.8088,.5577;3.1835,-3.7492,.2201;-4.779,1.7175,-.6374;2.0328,.7978,.4317;4.3035,3.9404,.1468;5.4556,2.6151,-.0101;2.8973,2.655,1.6684;4.553,2.5147,2.2696;4.0028,2.5349,-1.9842;2.5539,2.6708,-.9821;-.5145,-2.6757,.7161;-.3707,-2.7045,-1.0437;5.1965,-1.2618,.5625;-2.3305,-1.9527,-2.0883;-1.0699,-.0098,1.5154;-4.1856,-.3827,-2.2979;-2.904,1.5792,1.3096;3.2135,-4.8325,.198; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F O N C H 1.7300 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 2275 GEPOL Volume 2147.3325 GEPOL Surface-area 1234.5666 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1253.60627045 2035.51799325 -3289.12426370 -5762.01091814 2472.88665444 -0.02701980 -2502.31217673 1248.70590628 2.00392435 88.000157910276 88.000157910276 176.000315820552 -113.861606723961 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -675.4403 -675.3764 -675.3508 -524.8106 -523.7509 -523.7489 -392.6337 -392.5009 -286.5743 -282.8584 -282.5940 -281.6445 -281.3531 -281.0929 -280.8278 -280.8136 -280.5170 -280.3412 -280.2298 -280.1824 -280.1817 -280.0038 -280.0014 -279.4370 -39.2259 -36.7184 -36.6321 -33.3500 -32.8925 -30.8681 -30.3022 -27.5639 -27.2640 -25.8179 -25.1588 -24.3867 -23.9314 -23.2745 -22.1064 -21.9496 -21.5732 -20.6539 -20.4694 -20.1338 -19.7058 -19.2091 -19.0523 -18.8607 -18.4788 -18.1164 -17.7530 -16.9526 -16.6762 -16.4180 -16.2369 -15.8817 -15.8472 -15.8398 -15.4464 -15.2372 -15.2141 -15.1706 -14.8509 -14.7683 -14.7078 -14.4814 -14.3983 -14.1463 -14.1063 -14.0737 -13.6201 -13.5762 -13.3247 -12.9324 -12.5809 -12.1942 -12.1330 -12.0851 -12.0211 -11.4757 -10.9268 -10.8666 -10.2358 -10.0322 -9.9105 -9.7014 -9.6574 -9.4701 0.9358 1.0424 1.3773 1.4744 3.4443 3.7451 3.9409 4.2037 4.3923 4.6532 4.6848 4.7609 4.8056 4.9144 5.1186 5.1312 5.2538 5.3492 5.5277 5.7257 5.8243 5.8968 6.0034 6.1038 6.1875 6.3692 6.4296 6.6922 6.8030 6.9753 7.1075 7.2672 7.4999 7.7188 7.8300 7.9840 8.1404 8.2126 8.2792 8.3131 8.4336 8.4715 8.6188 8.8048 8.8548 8.9884 9.1172 9.1987 9.3486 9.5034 9.6024 9.6428 9.6886 9.9446 10.1382 10.2160 10.3570 10.4135 10.5721 10.6337 10.8859 11.0119 11.0864 11.1838 11.4965 11.5933 11.7190 11.9363 11.9744 12.1748 12.3289 12.3806 12.4294 12.4857 12.6809 12.8479 12.9923 13.0117 13.1262 13.2625 13.4048 13.4923 13.6073 13.7144 13.7671 14.0335 14.1239 14.1712 14.2203 14.3554 14.3950 14.4673 14.6068 14.6753 14.9117 14.9580 15.1335 15.2081 15.3630 15.4781 15.8715 15.9322 16.0594 16.2084 16.3240 16.4368 16.4932 16.6577 16.8813 16.9546 17.0388 17.1623 17.3432 17.4366 17.7406 18.0352 18.2839 18.4457 18.5616 18.6364 18.9435 19.0830 19.3526 19.5054 19.5828 19.8471 19.9450 20.0690 20.3036 20.3786 20.4750 20.5544 20.6767 20.8429 21.0674 21.2962 21.4429 21.5398 21.6199 21.7034 21.8244 21.9751 22.1247 22.4173 22.6624 22.7352 22.8189 22.9193 23.0782 23.1675 23.3204 23.5723 23.7576 23.8856 23.9596 24.0501 24.2796 24.4249 24.4862 24.5752 24.7505 24.9928 25.1801 25.3093 25.5070 25.5514 25.6113 25.8833 26.1114 26.3362 26.5534 26.6290 26.9185 27.0048 27.1336 27.2608 27.3667 27.6334 27.7663 27.9507 28.2109 28.5796 28.6415 28.9104 28.9632 29.1505 29.1965 29.3196 29.6723 29.8455 29.9210 30.0677 30.2094 30.3275 30.4385 30.5940 30.8146 30.9634 31.0602 31.4003 31.5514 31.6430 32.0178 32.3742 32.6098 32.7488 32.9213 33.1628 33.4580 33.5707 33.7164 33.8764 34.0286 34.1350 34.3842 34.4284 34.6281 34.7860 34.9396 35.3566 35.4985 35.6491 35.7485 35.9297 36.0608 36.2059 36.4789 36.7265 36.8507 37.1209 37.4325 37.7978 37.8597 37.9284 38.3373 38.5380 38.6411 38.6909 38.8054 38.9956 39.2618 39.4336 39.7141 39.8145 39.9033 40.0084 40.1185 40.2571 40.4753 40.6517 40.6936 40.8268 41.1850 41.3841 41.5215 41.6225 41.7782 41.9035 42.0711 42.4440 42.5579 42.6404 42.7889 43.0362 43.1438 43.2545 43.3516 43.5764 43.7842 43.9499 44.0188 44.3248 44.4085 44.6896 44.9323 45.2626 45.4260 45.7228 45.8032 46.1266 46.3978 46.6910 46.9301 46.9974 47.1948 47.3002 47.3860 47.6609 47.7613 47.9295 48.0582 48.4160 48.5429 48.7895 49.0305 49.2219 49.6305 49.6509 50.0558 50.2792 50.4061 50.7013 51.0355 51.0567 51.1577 51.8832 52.2310 52.5418 52.9443 53.2293 53.3982 53.7432 53.9983 54.3059 54.4150 54.5925 54.6872 55.3718 55.6150 55.7941 55.8937 56.0300 56.2488 56.5446 56.6308 56.6982 57.1544 57.3259 58.0751 58.5223 58.8147 58.9304 59.1485 59.2507 59.3245 59.6160 60.0106 60.0892 60.3360 60.4834 60.6245 61.0706 61.6401 61.7866 61.9086 62.3581 62.6953 62.9760 63.2242 63.4368 63.4783 63.9278 63.9516 64.3895 64.7063 64.7882 65.1700 65.3112 65.6228 65.8175 66.0350 66.5214 66.6156 66.9488 67.0506 67.1645 67.4215 67.5235 67.7051 67.9687 68.2643 68.9676 69.3611 69.4353 69.7244 69.8449 70.7460 70.9499 71.0054 71.5782 71.8701 71.9966 72.0964 72.3677 72.5546 73.1199 73.4678 73.6744 73.9515 74.2357 74.5951 74.7682 74.9484 75.4811 75.6127 75.9958 76.1934 76.4309 76.6369 76.9480 77.0445 77.2296 77.3506 77.4457 77.6851 78.0506 78.0929 78.3379 78.5169 78.8077 78.8893 78.9526 79.0480 79.3001 79.3483 79.5622 79.8333 80.1314 80.3536 80.4970 80.6592 80.7266 80.9052 81.1093 81.3298 81.4571 81.4955 81.6908 81.9461 82.1793 82.2571 82.4667 82.5976 82.7358 83.1328 83.3679 83.4368 83.6248 83.7711 83.9866 84.0002 84.1620 84.2902 84.4816 84.5660 84.7851 84.8035 84.9271 85.1198 85.2862 85.3422 85.4718 85.7315 85.8350 85.9005 86.0373 86.1500 86.3890 86.4688 86.6432 86.7055 86.9315 87.3102 87.5375 87.6757 87.8258 87.9801 88.0392 88.1719 88.4119 88.6710 88.7458 88.8944 88.9855 89.2384 89.3514 89.5409 89.6409 89.9537 90.0066 90.3422 90.3639 90.5503 90.8156 90.9548 91.0278 91.3056 91.4340 91.5660 91.7004 91.7545 92.0048 92.1649 92.2656 92.5234 92.5859 92.7998 92.9013 93.0174 93.5102 93.7367 93.8261 93.9693 94.0344 94.3016 94.3553 94.7300 94.8168 95.1541 95.1956 95.4577 95.4833 95.7331 95.9214 96.1312 96.1756 96.3143 96.3746 96.5084 96.7748 96.9583 97.0645 97.2014 97.5631 97.9843 98.1419 98.2819 98.6157 98.7123 99.0761 99.1440 99.3362 99.7592 99.8441 100.1055 100.2425 100.4923 100.6150 100.8702 101.0195 101.4704 101.6007 101.9933 102.1511 102.2795 102.4643 102.5576 102.7977 102.8543 103.0911 103.1586 103.4230 103.5733 103.7879 103.9603 104.1936 104.3935 104.4206 104.6809 104.7914 105.0843 105.2042 105.4229 105.5525 105.6418 105.8754 106.2063 106.2355 106.3710 106.7061 107.0541 107.2247 107.4945 107.7885 107.9622 108.0363 108.0556 108.2663 108.5042 108.7038 108.7781 108.9352 109.2307 109.2530 109.4687 109.6513 109.8343 110.0224 110.1150 110.5613 110.7009 110.9560 111.0568 111.1836 111.3273 111.5199 111.5739 111.7556 112.0496 112.2051 112.4049 112.5203 112.7772 113.1687 113.3233 113.3885 113.7782 113.7912 114.2100 114.3234 114.5385 114.7894 115.0118 115.1804 115.2311 115.4205 115.8599 115.9300 116.3927 116.6134 116.8099 117.2659 117.2756 117.4968 117.5815 117.6219 117.9809 118.1307 118.5011 118.5966 118.7055 118.8645 119.1594 119.2588 119.4346 119.6539 120.0288 120.1306 120.3560 120.5112 120.8649 121.3036 121.6045 121.7874 122.2204 122.4127 122.7214 122.8594 123.0156 123.0775 123.4571 123.5910 124.1152 124.4276 124.8498 125.2759 125.7203 126.0546 126.4555 127.2450 127.5454 127.7039 127.9391 128.1123 128.9330 129.2447 129.4073 129.5988 129.7741 129.8093 130.0834 130.4390 131.0597 131.4036 131.6103 131.8127 131.8936 132.3455 132.5454 132.8039 133.0540 133.4022 133.5317 133.7725 134.1424 134.2673 134.5218 134.6521 134.9575 135.1616 135.4211 135.4871 136.1788 136.4895 136.8792 136.9999 137.1236 137.4303 137.7871 138.0042 138.4461 138.9775 139.0849 139.3204 139.5655 139.8216 140.0659 140.2243 140.4650 140.8408 140.8654 141.0681 141.6737 142.0028 142.2815 142.7032 142.8292 142.9804 143.7155 144.1622 144.2525 144.7254 144.9667 145.7253 146.4189 146.6690 146.8638 147.3614 147.8594 148.2562 148.4764 148.6747 149.2069 149.2853 149.4432 149.7346 150.2017 150.2508 150.4418 150.6120 151.0005 151.4976 151.5435 151.6501 151.7607 152.2241 152.4925 152.8085 153.0367 153.1671 153.7488 154.1686 154.7331 155.2257 155.3435 155.7046 155.9578 156.4505 156.8442 157.7182 158.0317 158.2573 158.3398 158.7966 159.8338 160.2886 161.1723 162.0229 162.2140 162.8708 163.3886 163.6529 164.0189 164.7142 165.8130 166.0004 167.0001 167.9867 170.0161 170.8269 171.1871 171.8643 172.3553 175.1370 175.2496 176.7442 177.2752 179.1280 180.2902 180.8074 186.4084 186.6574 187.4984 187.6015 187.8135 188.6127 188.6962 188.8290 189.0206 189.0671 189.0784 189.2092 189.5337 189.5927 189.9172 192.0909 192.3522 192.5374 192.5638 192.9486 193.1030 194.6706 195.4364 195.6752 196.7604 202.5775 202.8402 203.0993 203.3345 203.6513 205.0914 206.0084 206.3953 206.4497 207.4918 209.3706 210.0900 227.7913 228.5690 228.8413 232.8494 233.2339 235.6945 238.7582 240.9202 241.3116 244.3696 245.8753 247.1601 247.5526 250.0600 251.6215 615.8563 625.4980 629.5392 632.0195 632.7179 635.2211 635.8853 636.3669 637.1444 637.2357 639.8872 640.9476 642.5319 642.8534 646.3614 658.4306 883.8031 892.4441 1210.1952 1211.2091 1212.9971 1557.2076 1559.3794 1561.9434 -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 F F F O O O N N 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 -0.181758 -0.185106 -0.183728 -0.357728 -0.351867 -0.289978 -0.406559 -0.382087 0.254703 -0.106709 0.012468 0.001801 -0.109354 0.439022 0.010424 0.126185 -0.013357 -0.161904 -0.202005 -0.053493 -0.135386 -0.155026 0.174835 0.557932 0.101965 0.073813 0.070039 0.083654 0.101469 0.102064 0.085972 0.117728 0.104358 0.128874 0.145941 0.146478 0.151634 0.149205 0.135482 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 F F F O O O N N 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 9.1818 9.1851 9.1837 8.3577 8.3519 8.2900 7.4066 7.3821 5.7453 6.1067 5.9875 5.9982 6.1094 5.5610 5.9896 5.8738 6.0134 6.1619 6.2020 6.0535 6.1354 6.1550 5.8252 5.4421 0.8980 0.9262 0.9300 0.9163 0.8985 0.8979 0.9140 0.8823 0.8956 0.8711 0.8541 0.8535 0.8484 0.8508 0.8645 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 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 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 -0.1818 -0.1851 -0.1837 -0.3577 -0.3519 -0.2900 -0.4066 -0.3821 0.2547 -0.1067 0.0125 0.0018 -0.1094 0.4390 0.0104 0.1262 -0.0134 -0.1619 -0.2020 -0.0535 -0.1354 -0.1550 0.1748 0.5579 0.1020 0.0738 0.0700 0.0837 0.1015 0.1021 0.0860 0.1177 0.1044 0.1289 0.1459 0.1465 0.1516 0.1492 0.1355 1.1202 1.1120 1.1060 1.9645 1.9696 2.1409 2.9689 3.0269 4.1122 3.8445 3.9069 3.9246 3.6933 3.9506 4.1328 3.7503 3.7423 3.9634 3.9599 3.6863 3.9636 4.0094 4.0750 4.4257 1.0113 1.0239 1.0197 1.0063 0.9943 0.9966 1.0048 1.0003 1.0114 1.0300 1.0025 1.0085 1.0083 1.0087 0.9921 1.1202 1.1120 1.1060 1.9645 1.9696 2.1409 2.9689 3.0269 4.1122 3.8445 3.9069 3.9246 3.6933 3.9506 4.1328 3.7503 3.7423 3.9634 3.9599 3.6863 3.9636 4.0094 4.0750 4.4257 1.0113 1.0239 1.0197 1.0063 0.9943 0.9966 1.0048 1.0003 1.0114 1.0300 1.0025 1.0085 1.0083 1.0087 0.9921 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1311 1.1266 1.1313 1.0511 0.9422 1.0734 0.9441 1.1885 0.8563 1.3763 1.4597 1.4499 1.4960 0.9501 0.9655 0.9464 0.9454 0.9909 0.9992 0.9942 0.9856 0.9850 0.9981 1.3028 1.4693 0.9915 0.9527 0.9644 0.9848 1.3937 1.3449 1.4527 0.9812 1.4906 0.9872 1.3774 1.3677 1.0009 0.9724 0.9760 0.9722 0 23 1 23 2 23 3 8 3 10 4 8 4 11 5 13 5 15 6 13 6 22 7 14 7 22 8 12 8 24 9 10 9 11 9 25 9 26 10 27 10 28 11 29 11 30 12 13 12 14 14 33 15 16 15 31 15 32 16 17 16 18 17 20 17 34 18 21 18 35 19 20 19 21 19 23 20 36 21 37 22 38 -0.016196458 -1253.622466905943 35.00616 -35.15485 -0.14869 -1.11978 2.01746 0.89768 3.66060 -3.53282 0.12778 0.91884 2.33551