Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S F F F F F O O O O N N N 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 1 2 2 2 2 2 3 3 3 3 4 4 4 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 6 377.20311599999985 AuxInfo=1/0/N:18,19,24,15,17,20,16,21,22,25,14,23,5,6,2,3,4,13,11,12,8,9,10,7,1/E:(1,2)(13,14)(15,16,17)(21,22)/CRV:6.3,7.3,8.3,9.3,18.2,19.2,21.1,22.1/rA:39nSFFFFFOO1O1ON2NN2CCC3CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;s7;;s12;s7;s14;s1s11s15;s1;s14;s14;s17;s13s20;s10s12s20;s2s3s4s21;s12;s5s6s10;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s24;s24;s24;s25;/rC:-.307,1.7353,-1.3508;-1.1623,-2.285,-1.2805;-.5918,-3.65,.283;-1.922,-2.0282,.7148;3.8539,.0245,-1.6317;4.7315,-.5007,.2604;-3.6134,.4777,.081;-.8038,2.2362,-2.6279;.5407,2.5888,-.5221;2.9358,.8401,.2419;-2.6622,.6798,-.8464;1.96,-.8795,1.5255;.9583,-1.7399,1.479;-3.3104,1.258,1.2967;-1.8279,1.616,1.1184;-1.6851,1.3037,-.3254;.5554,.1822,-1.6621;-3.5954,.3926,2.5011;-4.1926,2.4907,1.2591;.947,-.479,-.3957;.3401,-1.5129,.3388;2.0044,-.1219,.4171;-.8353,-2.3663,.0109;2.8473,-.8593,2.6703;4.1071,.4956,-.3965;-1.1536,.9991,1.7191;-1.6266,2.6609,1.3522;-.0971,-.4216,-2.2889;1.4151,.471,-2.2713;-3.424,.9728,3.4078;-4.6342,.0615,2.5134;-2.947,-.481,2.5386;-4.0027,3.0941,.3699;-5.2484,2.2179,1.2746;-3.9927,3.1121,2.1322;2.2503,-.9668,3.5704;3.5659,-1.6731,2.6151;3.3722,.0891,2.7143;4.7375,1.3791,-.4452; 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 1381 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 982 ENuc 2837.3982327380 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 2.596e-05 Time for diagonalization 0.235 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.544 sec Total time needed 0.802 sec 16 9 9 9 9 9 8 8 8 8 7 7 7 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 1 377.20311599999985 AuxInfo=1/0/N:18,19,24,15,17,20,16,21,22,25,14,23,5,6,2,3,4,13,11,12,8,9,10,7,1/E:(1,2)(13,14)(15,16,17)(21,22)/CRV:6.3,7.3,8.3,9.3,18.2,19.2,21.1,22.1/rA:39nSFFFFFOO1O1ON2NN2CCC3CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;s7;;s12;s7;s14;s1s11s15;s1;s14;s14;s17;s13s20;s10s12s20;s2s3s4s21;s12;s5s6s10;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s24;s24;s24;s25;/rC:-.307,1.7353,-1.3508;-1.1623,-2.285,-1.2805;-.5918,-3.65,.283;-1.922,-2.0282,.7148;3.8539,.0245,-1.6317;4.7315,-.5007,.2604;-3.6134,.4777,.081;-.8038,2.2362,-2.6279;.5407,2.5888,-.5221;2.9358,.8401,.2419;-2.6622,.6798,-.8464;1.96,-.8795,1.5255;.9583,-1.7399,1.479;-3.3104,1.258,1.2967;-1.8279,1.616,1.1184;-1.6851,1.3037,-.3254;.5554,.1822,-1.6621;-3.5954,.3926,2.5011;-4.1926,2.4907,1.2591;.947,-.479,-.3957;.3401,-1.5129,.3388;2.0044,-.1219,.4171;-.8353,-2.3663,.0109;2.8473,-.8593,2.6703;4.1071,.4956,-.3965;-1.1536,.9991,1.7191;-1.6266,2.6609,1.3522;-.0971,-.4216,-2.2889;1.4151,.471,-2.2713;-3.424,.9728,3.4078;-4.6342,.0615,2.5134;-2.947,-.481,2.5386;-4.0027,3.0941,.3699;-5.2484,2.2179,1.2746;-3.9927,3.1121,2.1322;2.2503,-.9668,3.5704;3.5659,-1.6731,2.6151;3.3722,.0891,2.7143;4.7375,1.3791,-.4452; 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 "WATER" 377.20311599999985 AuxInfo=1/0/N:18,19,24,15,17,20,16,21,22,25,14,23,5,6,2,3,4,13,11,12,8,9,10,7,1/E:(1,2)(13,14)(15,16,17)(21,22)/CRV:6.3,7.3,8.3,9.3,18.2,19.2,21.1,22.1/rA:39nSFFFFFOO1O1ON2NN2CCC3CCCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;s7;;s12;s7;s14;s1s11s15;s1;s14;s14;s17;s13s20;s10s12s20;s2s3s4s21;s12;s5s6s10;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s24;s24;s24;s25;/rC:-.307,1.7353,-1.3508;-1.1623,-2.285,-1.2805;-.5918,-3.65,.283;-1.922,-2.0282,.7148;3.8539,.0245,-1.6317;4.7315,-.5007,.2604;-3.6134,.4777,.081;-.8038,2.2362,-2.6279;.5407,2.5888,-.5221;2.9358,.8401,.2419;-2.6622,.6798,-.8464;1.96,-.8795,1.5255;.9583,-1.7399,1.479;-3.3104,1.258,1.2967;-1.8279,1.616,1.1184;-1.6851,1.3037,-.3254;.5554,.1822,-1.6621;-3.5954,.3926,2.5011;-4.1926,2.4907,1.2591;.947,-.479,-.3957;.3401,-1.5129,.3388;2.0044,-.1219,.4171;-.8353,-2.3663,.0109;2.8473,-.8593,2.6703;4.1071,.4956,-.3965;-1.1536,.9991,1.7191;-1.6266,2.6609,1.3522;-.0971,-.4216,-2.2889;1.4151,.471,-2.2713;-3.424,.9728,3.4078;-4.6342,.0615,2.5134;-2.947,-.481,2.5386;-4.0027,3.0941,.3699;-5.2484,2.2179,1.2746;-3.9927,3.1121,2.1322;2.2503,-.9668,3.5704;3.5659,-1.6731,2.6151;3.3722,.0891,2.7143;4.7375,1.3791,-.4452; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F O N C H 2.4900 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2240 GEPOL Volume 2280.0753 GEPOL Surface-area 1234.3826 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.2s -1828.41804375 2837.39823274 -4665.81627648 -8163.49463626 3497.67835978 -0.04761134 -3650.71386570 1822.29582196 2.00335962 100.000073201887 100.000073201887 200.000146403774 -143.653120512201 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.1592 -675.6418 -675.5238 -675.5038 -675.3183 -675.3159 -525.4840 -525.1145 -523.7142 -523.7031 -395.3775 -394.8655 -393.6546 -286.8365 -285.8322 -282.8371 -281.7057 -281.6773 -281.2184 -281.1685 -280.6932 -280.6244 -280.2004 -279.2912 -279.2644 -223.9046 -168.2168 -168.1852 -168.1806 -39.4366 -38.4553 -36.9322 -36.8042 -36.4930 -34.3250 -33.9619 -33.7613 -32.7615 -30.9427 -27.4959 -27.1685 -26.1672 -25.8354 -24.5169 -23.8334 -22.8999 -22.6739 -22.1729 -22.0610 -21.5334 -20.5797 -20.1180 -19.7691 -19.5853 -19.4122 -19.0726 -19.0377 -18.7543 -18.1174 -17.6343 -17.1003 -16.9304 -16.6650 -16.5577 -16.1924 -16.0786 -16.0277 -15.9599 -15.8327 -15.6306 -15.4108 -15.0148 -14.9085 -14.8019 -14.7925 -14.6436 -14.4292 -14.4148 -14.2568 -14.2214 -13.9959 -13.7527 -13.5950 -13.5520 -13.4978 -13.4417 -13.2686 -12.8126 -12.7805 -12.5869 -12.3841 -12.1994 -11.8969 -11.6620 -11.4839 -11.3082 -11.1476 -10.0245 -9.7349 -9.5964 0.6003 1.7236 2.1964 3.0927 3.5223 3.6362 3.9029 4.0607 4.3355 4.6653 4.6848 4.7999 4.8897 4.9946 5.0594 5.2690 5.3199 5.4783 5.5325 5.6075 5.7013 5.7810 5.9175 5.9755 6.1385 6.2411 6.3942 6.4596 6.5245 6.8775 7.0141 7.1367 7.4136 7.4894 7.6800 7.8684 7.9569 8.2143 8.2600 8.3645 8.5221 8.5678 8.7247 8.9453 8.9564 9.0593 9.2292 9.3045 9.4495 9.6396 9.7278 9.9117 10.1133 10.2665 10.3794 10.5187 10.5801 10.8427 10.8959 10.9758 11.1703 11.2733 11.3064 11.5879 11.7133 11.7916 11.8591 11.9701 12.2679 12.3684 12.6069 12.7218 12.8552 12.8602 12.9818 13.1926 13.2840 13.4676 13.4955 13.5637 13.6893 13.9333 13.9704 14.1897 14.2881 14.4620 14.7073 14.7542 14.8553 14.8798 15.0439 15.0736 15.1635 15.3035 15.4075 15.5652 15.7365 15.8232 15.8723 16.1192 16.2290 16.3581 16.5827 16.7726 16.9052 17.0794 17.1315 17.3014 17.5484 17.5538 17.7263 17.9294 18.0158 18.2862 18.4692 18.6578 18.8634 19.0458 19.0646 19.1909 19.4777 19.6796 19.8373 20.0661 20.1250 20.1964 20.5277 20.6954 20.8122 21.0110 21.1579 21.6894 21.7518 21.9907 22.0612 22.2655 22.4005 22.5567 22.6633 22.9373 23.0627 23.3172 23.4786 23.6890 23.7454 23.8562 24.0770 24.3408 24.3964 24.6101 24.7775 24.8461 24.9704 25.0196 25.2238 25.4289 25.5845 25.6646 25.9249 25.9836 26.0838 26.2589 26.7174 26.7489 27.0097 27.0747 27.2875 27.3727 27.5491 27.7008 27.8397 28.0046 28.1308 28.2023 28.3918 28.5526 28.5969 28.8796 28.9795 29.1507 29.2251 29.5278 29.5984 29.7681 29.9772 30.2040 30.3435 30.5180 30.7648 31.0016 31.1927 31.4845 31.6054 31.6863 31.9568 32.0408 32.3298 32.4378 32.6260 32.8250 32.8713 33.1149 33.2408 33.3171 33.7067 33.7384 33.8922 34.0028 34.2309 34.4177 34.4768 34.8198 34.9329 35.2519 35.2832 35.4795 35.5744 35.7306 35.9828 36.1328 36.2916 36.7063 36.7884 36.9493 37.1180 37.3236 37.5475 37.8031 37.9911 38.2099 38.4284 38.7717 38.9083 39.3123 39.4953 39.6081 39.6896 40.1881 40.2230 40.6531 40.7456 40.8797 41.1575 41.2250 41.4193 41.6532 41.9127 41.9559 42.1765 42.2341 42.5946 42.7847 42.8726 43.0030 43.0746 43.3087 43.4465 43.6930 43.7563 44.0239 44.1502 44.2251 44.4535 44.5124 44.6530 45.0468 45.1842 45.2073 45.4549 45.7317 45.9658 45.9836 46.1925 46.4527 46.5872 47.0415 47.1519 47.4937 47.5246 47.8422 48.1926 48.4161 48.5107 48.7283 48.9443 49.1332 49.4613 49.5210 49.6027 49.9296 50.3654 50.4487 50.5379 50.9237 51.3340 51.4987 51.8036 52.4107 52.6301 52.7550 52.9564 53.1404 53.4536 53.8320 53.9732 54.4153 54.5228 54.8387 55.0676 55.3351 55.4255 55.6201 55.8821 56.1479 56.4005 56.5983 56.9496 57.1703 57.3371 57.4228 57.7086 57.9500 58.5108 58.7047 58.7588 58.9173 59.3413 59.4561 59.7205 59.8419 60.4112 60.5653 60.7014 61.0778 61.2714 61.7526 61.7627 62.0458 62.4264 62.7066 63.0537 63.1347 63.7299 63.9943 64.1526 64.2055 64.6253 64.7211 64.7385 65.0470 65.4643 65.7180 65.7966 66.0339 66.3269 66.4660 66.5999 66.7567 67.2885 67.4000 67.6881 67.9000 68.0606 68.2229 68.4116 68.6785 68.8999 69.0510 69.5957 69.7969 69.8177 70.0667 70.2563 70.5658 70.8791 70.9899 71.1405 71.2286 71.4036 71.8185 72.1216 72.3079 72.5370 72.7311 73.1639 73.3244 73.5268 73.7601 73.8931 74.1298 74.3126 74.8345 74.9462 75.0910 75.2111 75.6584 75.8327 75.9930 76.3951 76.6199 77.1111 77.3422 77.5676 77.6814 78.1251 78.3847 78.4575 78.5774 78.9450 79.0743 79.2491 79.4349 79.6718 79.9429 80.2013 80.2407 80.4529 80.6396 80.9411 81.2013 81.5284 81.7281 81.8848 82.0771 82.3850 82.5041 82.7606 82.9023 82.9611 83.0862 83.4185 83.4845 83.5684 83.8170 84.1541 84.2330 84.2364 84.3831 84.5526 84.8491 84.9617 85.0250 85.1402 85.5247 85.6302 85.8161 85.8657 85.9931 86.1731 86.3120 86.4969 86.7935 86.9693 87.1292 87.2162 87.6237 87.7024 87.9397 88.0100 88.2344 88.3121 88.4898 88.6384 88.7416 88.9882 89.2283 89.3951 89.5523 89.7098 89.8876 90.2246 90.6344 90.7034 90.8276 91.0651 91.2531 91.4021 91.7522 91.9027 92.0887 92.1388 92.3895 92.5761 92.7281 92.9702 93.0877 93.3350 93.3866 93.5218 93.7330 94.1652 94.2643 94.4174 94.4893 94.7007 94.8464 94.9996 95.1167 95.2323 95.4651 95.7217 95.8293 96.1886 96.5351 96.7547 96.8457 96.9855 97.1465 97.3498 97.6113 97.6909 97.9146 98.2198 98.3115 98.3949 98.6451 98.7194 98.9187 99.0613 99.2456 99.3064 99.5090 99.9166 100.0428 100.1735 100.6608 100.8944 101.3686 101.5541 101.7549 102.1093 102.4907 102.6021 102.7738 103.0455 103.3031 103.6447 103.6791 103.9043 104.0392 104.3146 104.4438 104.5904 104.7487 104.8125 104.8895 105.1931 105.6004 105.8924 106.0396 106.1084 106.4215 106.8797 107.0221 107.1200 107.2918 107.5383 107.7880 108.1570 108.3883 108.4370 108.8495 109.1747 109.2448 109.5766 109.6814 109.8840 109.9154 110.1232 110.4600 110.5290 110.6935 110.8598 110.9230 111.2450 111.3345 111.4382 111.6412 111.7561 111.8714 112.0547 112.3117 112.4672 112.6141 112.8569 113.1418 113.1800 113.5630 113.7580 113.8433 114.0788 114.3698 114.7139 114.7720 114.8686 115.0615 115.2269 115.3310 115.5357 116.2104 116.3102 116.6326 116.9227 117.0043 117.1092 117.2599 117.7007 117.8508 117.9673 118.4081 118.5641 118.7345 118.8346 118.9647 119.2167 119.5287 120.0565 120.3893 120.8615 121.2538 121.3646 121.6678 122.1163 122.2474 122.4166 122.4955 123.3844 123.4874 123.9638 124.4034 124.5308 125.0206 125.8774 126.1796 126.9460 127.0806 127.1796 127.6759 128.2441 128.5976 128.8797 129.1884 129.5460 129.8508 130.1283 130.2559 130.4758 130.7444 131.1636 131.7070 131.7901 132.4893 132.6155 132.7763 132.8996 133.4627 133.5537 133.6620 133.9436 134.0868 134.5421 134.8625 135.1277 135.4461 135.7041 136.1175 136.2727 136.3954 136.6881 137.4450 137.8241 138.3403 138.5452 139.6539 139.8536 140.3996 140.4517 140.6525 140.7135 141.2718 141.4105 141.7476 141.9464 142.0063 142.2988 142.3378 142.3827 142.4973 142.7808 142.9367 143.0874 143.4520 143.8926 143.9973 144.1355 144.2809 144.6767 145.2130 145.4632 145.6582 145.8814 146.0097 146.0829 146.3192 146.5378 146.5914 146.8918 147.1163 147.1745 147.4899 147.6477 147.7523 148.3606 148.6718 148.7961 148.8224 149.0362 149.1490 149.4863 149.7116 150.2020 150.3859 150.5079 150.7393 150.8007 151.0412 151.9967 152.0386 152.4506 152.5091 152.7652 152.9197 153.1328 153.2485 153.6322 154.0265 154.6268 154.8567 155.2229 155.3580 155.5534 156.0568 156.2287 156.8685 157.0705 157.4887 157.9856 158.0253 158.1305 158.6470 158.7996 158.8833 159.4086 159.7110 160.6933 162.2912 162.3352 164.8564 166.1798 167.3184 168.5580 170.9176 172.3107 173.3413 174.1383 175.2559 176.3785 177.5183 178.1931 178.6977 183.0830 184.4372 184.4814 185.2054 185.5540 185.8176 186.3069 186.9260 187.3154 187.9456 188.4720 188.5987 188.7802 188.7981 188.8927 188.9763 189.0421 189.0453 189.1127 189.2804 189.3282 189.4117 189.7106 189.9543 190.2220 191.3308 191.5369 192.3343 192.4004 192.5194 192.6196 193.2129 193.5871 194.3800 194.6476 195.1934 195.5672 195.6576 196.3265 196.7443 197.2068 198.7171 200.2168 201.5800 201.8630 202.4672 203.0687 203.2223 203.4722 204.5266 204.7106 205.2964 206.6175 207.7738 209.5296 210.1958 212.0305 212.8590 213.9094 228.1702 228.7221 228.9626 229.2296 230.4119 232.5830 233.0072 233.3334 234.3348 235.8595 238.9326 239.6327 241.1712 241.6218 243.4598 244.4908 245.3202 246.1524 246.3033 247.7279 247.9665 248.5624 249.3935 250.7742 252.4369 261.8296 262.9851 274.7476 608.7788 620.8734 625.6293 629.3700 632.0064 632.7378 637.2836 639.9400 640.8892 641.8763 646.9228 648.5490 650.3510 880.7451 884.2773 899.9919 1192.9159 1199.5366 1209.4232 1212.5012 1556.9710 1558.8312 1560.8964 1561.9194 1564.8470 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 S F F F F F O O O O N N N 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 0.864955 -0.177317 -0.171497 -0.168649 -0.196978 -0.198422 -0.247635 -0.543559 -0.542697 -0.324761 -0.048887 0.139680 -0.290975 0.243548 -0.073517 -0.081902 -0.137871 -0.281705 -0.308069 -0.101739 -0.057153 0.215941 0.511366 -0.164660 0.429510 0.125245 0.123351 0.157175 0.152991 0.104678 0.104559 0.097325 0.111569 0.103868 0.099639 0.127291 0.132903 0.127936 0.144463 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 S F F F F F O O O O N N N 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 15.1350 9.1773 9.1715 9.1686 9.1970 9.1984 8.2476 8.5436 8.5427 8.3248 7.0489 6.8603 7.2910 5.7565 6.0735 6.0819 6.1379 6.2817 6.3081 6.1017 6.0572 5.7841 5.4886 6.1647 5.5705 0.8748 0.8766 0.8428 0.8470 0.8953 0.8954 0.9027 0.8884 0.8961 0.9004 0.8727 0.8671 0.8721 0.8555 16.0000 9.0000 9.0000 9.0000 9.0000 9.0000 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 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 0.8650 -0.1773 -0.1715 -0.1686 -0.1970 -0.1984 -0.2476 -0.5436 -0.5427 -0.3248 -0.0489 0.1397 -0.2910 0.2435 -0.0735 -0.0819 -0.1379 -0.2817 -0.3081 -0.1017 -0.0572 0.2159 0.5114 -0.1647 0.4295 0.1252 0.1234 0.1572 0.1530 0.1047 0.1046 0.0973 0.1116 0.1039 0.0996 0.1273 0.1329 0.1279 0.1445 5.5079 1.1229 1.1352 1.1198 1.0883 1.0872 2.0169 1.9438 1.9352 2.1019 2.9577 3.3759 2.9123 3.8574 3.9102 3.9881 3.8216 3.9352 3.9941 3.5937 4.0405 4.1488 4.4983 3.8648 4.2043 1.0101 1.0211 1.0301 1.0271 1.0027 1.0069 1.0133 0.9993 1.0072 1.0039 1.0012 0.9888 0.9983 0.9746 5.5079 1.1229 1.1352 1.1198 1.0883 1.0872 2.0169 1.9438 1.9352 2.1019 2.9577 3.3759 2.9123 3.8574 3.9102 3.9881 3.8216 3.9352 3.9941 3.5937 4.0405 4.1488 4.4983 3.8648 4.2043 1.0101 1.0211 1.0301 1.0271 1.0027 1.0069 1.0133 0.9993 1.0072 1.0039 1.0012 0.9888 0.9983 0.9746 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.8022 1.7811 0.8702 0.8876 1.1081 1.1638 1.1182 1.0712 1.0717 0.9869 0.8425 1.0005 1.0506 1.8615 1.0874 1.3564 0.8854 1.6281 0.1155 0.9451 0.9481 0.9859 0.9702 0.9873 0.9945 0.8708 0.9823 0.9479 0.9831 0.9927 0.9843 0.9700 0.9947 0.9867 1.2592 1.4825 1.0326 0.9744 0.9694 0.9741 0.9785 0 7 0 8 0 15 0 16 1 22 2 22 3 22 4 24 5 24 6 10 6 13 9 21 9 24 10 15 11 12 11 21 11 23 12 20 12 21 13 14 13 17 13 18 14 15 14 25 14 26 16 19 16 27 16 28 17 29 17 30 17 31 18 32 18 33 18 34 19 20 19 21 20 22 23 35 23 36 23 37 24 38 -0.024197678 -1828.442241423311 -15.70240 17.79554 2.09314 18.50318 -18.07579 0.42739 19.30123 -16.39104 2.91019 3.61014 9.17624