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:-4.711,.1145,1.8154;-5.7526,.3251,-.0537;-4.7473,2.0143,.8171;4.1831,.2317,-.7435;2.6354,1.4533,.4796;1.4192,-.5304,-1.3039;.9217,-2.3703,-.0333;2.1149,-2.8166,1.959;3.4833,.3378,.465;4.1818,2.6378,-.9483;5.0117,1.3676,-.9681;3.3625,2.6683,.3285;2.6547,-.8932,.6506;1.6409,-1.2857,-.2362;2.8334,-1.713,1.7398;.2565,-.7644,-2.0915;-1.009,-.3833,-1.3739;-2.1947,-1.0382,-1.6829;-1.0298,.6402,-.4308;-3.3942,.333,-.1198;-3.3846,-.6831,-1.0667;-2.2114,.9915,.1985;1.1986,-3.0828,1.0512;-4.65,.6956,.6059;4.2057,.4221,1.2961;4.8353,3.5105,-.9924;3.5238,2.6719,-1.8197;5.7934,1.4137,-.1985;5.4996,1.217,-1.9306;2.6299,3.4747,.3215;4.0179,2.8168,1.1967;.2128,-1.7986,-2.4354;.3938,-.1312,-2.9684;3.5894,-1.4698,2.478;-2.1927,-1.8403,-2.4107;-.1231,1.1708,-.1715;-4.2899,-1.2143,-1.3274;-2.1972,1.7851,.9342;.6019,-3.9743,1.2009; 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 2109.4553718158 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 5.900e-06 Time for diagonalization 0.453 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.415 sec Total time needed 0.875 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:-4.711,.1145,1.8154;-5.7526,.3251,-.0537;-4.7473,2.0143,.8171;4.1831,.2317,-.7435;2.6354,1.4533,.4796;1.4192,-.5304,-1.3039;.9217,-2.3703,-.0333;2.1149,-2.8166,1.959;3.4833,.3378,.465;4.1818,2.6378,-.9483;5.0117,1.3676,-.9681;3.3625,2.6683,.3285;2.6547,-.8932,.6506;1.6409,-1.2857,-.2362;2.8334,-1.713,1.7398;.2565,-.7644,-2.0915;-1.009,-.3833,-1.3739;-2.1947,-1.0382,-1.6829;-1.0298,.6402,-.4308;-3.3942,.333,-.1198;-3.3846,-.6831,-1.0667;-2.2114,.9915,.1985;1.1986,-3.0828,1.0512;-4.65,.6956,.6059;4.2057,.4221,1.2961;4.8353,3.5105,-.9924;3.5238,2.6719,-1.8197;5.7934,1.4137,-.1985;5.4996,1.217,-1.9306;2.6299,3.4747,.3215;4.0179,2.8168,1.1967;.2128,-1.7986,-2.4354;.3938,-.1312,-2.9684;3.5894,-1.4698,2.478;-2.1927,-1.8404,-2.4107;-.1231,1.1708,-.1715;-4.2899,-1.2143,-1.3274;-2.1972,1.7851,.9342;.6019,-3.9743,1.2009; 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" 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:-4.711,.1145,1.8154;-5.7526,.3251,-.0537;-4.7473,2.0143,.8171;4.1831,.2317,-.7435;2.6354,1.4533,.4796;1.4192,-.5304,-1.3039;.9217,-2.3703,-.0333;2.1149,-2.8166,1.959;3.4833,.3378,.465;4.1818,2.6378,-.9483;5.0117,1.3676,-.9681;3.3625,2.6683,.3285;2.6547,-.8932,.6506;1.6409,-1.2857,-.2362;2.8334,-1.713,1.7398;.2565,-.7644,-2.0915;-1.009,-.3833,-1.3739;-2.1947,-1.0382,-1.6829;-1.0298,.6402,-.4308;-3.3942,.333,-.1198;-3.3846,-.6831,-1.0667;-2.2114,.9915,.1985;1.1986,-3.0828,1.0512;-4.65,.6956,.6059;4.2057,.4221,1.2961;4.8353,3.5105,-.9924;3.5238,2.6719,-1.8197;5.7934,1.4137,-.1985;5.4996,1.217,-1.9306;2.6299,3.4747,.3215;4.0179,2.8168,1.1967;.2128,-1.7986,-2.4354;.3938,-.1312,-2.9684;3.5894,-1.4698,2.478;-2.1927,-1.8403,-2.4107;-.1231,1.1708,-.1715;-4.2899,-1.2143,-1.3274;-2.1972,1.7851,.9342;.6019,-3.9743,1.2009; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F O N C H 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 2282 GEPOL Volume 2121.6543 GEPOL Surface-area 1221.1625 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1253.59989489 2109.45537182 -3363.05526671 -5911.16864187 2548.11337516 -0.03518190 -2502.31217890 1248.71228401 2.00391412 87.999883550842 87.999883550842 175.999767101683 -113.866390670490 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 -675.4251 -675.3848 -675.3260 -524.7988 -523.7814 -523.7781 -392.6913 -392.5690 -286.5514 -282.9193 -282.6391 -281.6950 -281.3129 -281.1379 -280.7959 -280.7936 -280.4330 -280.3262 -280.2670 -280.1387 -280.1259 -279.9200 -279.9098 -279.3952 -39.2124 -36.7086 -36.6143 -33.3874 -32.8515 -30.8792 -30.3512 -27.6044 -27.2235 -25.8302 -25.0886 -24.4044 -23.8699 -23.2859 -22.1200 -21.9967 -21.5601 -20.6995 -20.5233 -20.1026 -19.7302 -19.1966 -19.0371 -18.9464 -18.4330 -17.9397 -17.6752 -17.0080 -16.7589 -16.5029 -16.0136 -15.8650 -15.8299 -15.6037 -15.3317 -15.3040 -15.2227 -15.1179 -14.9356 -14.7643 -14.7429 -14.6612 -14.2566 -14.1224 -14.1051 -14.0450 -13.8358 -13.5985 -13.2249 -13.0469 -12.5403 -12.1412 -12.1070 -12.0992 -11.9510 -11.4763 -10.9626 -10.9316 -10.1584 -10.0906 -10.0332 -9.6496 -9.6087 -9.4600 0.9086 1.1935 1.2316 1.5156 3.4765 3.8653 3.9268 4.1621 4.3587 4.6303 4.6928 4.8235 4.8989 4.9520 5.0165 5.1751 5.3709 5.5016 5.6553 5.7178 5.8603 5.9144 6.0159 6.2415 6.2522 6.3766 6.6281 6.6503 6.6916 7.0225 7.0801 7.2935 7.5229 7.6702 7.7939 8.0303 8.2044 8.2516 8.3435 8.4093 8.5498 8.6198 8.7200 8.7897 8.8547 9.0427 9.1173 9.3349 9.3975 9.4973 9.6492 9.7043 9.8685 10.0149 10.0782 10.1845 10.4977 10.5453 10.6592 10.8498 11.0102 11.0790 11.2028 11.3227 11.5488 11.7396 11.8148 11.8749 11.9536 11.9968 12.1771 12.3758 12.5508 12.6108 12.6728 12.8943 13.0098 13.0674 13.2056 13.4845 13.5470 13.6208 13.7565 13.7662 14.0141 14.0941 14.2127 14.3037 14.3460 14.4084 14.5128 14.5411 14.7777 14.8232 14.9690 15.1157 15.2362 15.3093 15.5782 15.7619 15.8311 16.1130 16.1658 16.2262 16.3590 16.5059 16.5311 16.6420 16.7395 17.0430 17.2295 17.3200 17.5325 17.7418 17.8812 18.0781 18.2951 18.3739 18.6972 18.8760 19.2270 19.5787 19.6444 19.7030 19.7913 20.0897 20.2928 20.3558 20.3957 20.4945 20.5616 20.8304 20.9426 21.0467 21.2337 21.3536 21.4925 21.6267 21.7555 21.8761 22.0069 22.0198 22.2118 22.3146 22.4503 22.8843 22.9898 23.1270 23.2869 23.5183 23.5939 23.8028 23.9368 24.0163 24.1111 24.2363 24.3538 24.5485 24.8304 24.9867 25.1239 25.1739 25.2543 25.4543 25.6104 25.7636 25.8442 26.1779 26.3217 26.5861 26.6776 26.8404 26.9443 27.2694 27.4173 27.5485 27.8510 28.0114 28.2761 28.3493 28.4686 28.9452 29.0137 29.1049 29.3281 29.5245 29.5895 29.8100 29.9482 30.0525 30.3171 30.3731 30.6255 30.7300 30.7917 30.9522 31.1944 31.3087 31.5471 31.7522 31.9189 32.0175 32.1335 32.4365 32.5093 32.6458 32.8482 33.0560 33.1352 33.6732 33.7946 34.1950 34.2836 34.3837 34.5679 34.9012 34.9227 35.1607 35.4019 35.4640 35.5989 35.7432 35.9546 36.0385 36.1418 36.3317 36.4183 36.7614 36.8139 37.1150 37.6004 37.7405 37.8059 38.1315 38.3183 38.6169 38.6291 38.7503 39.0018 39.2172 39.4361 39.5227 39.7153 39.8053 39.9759 40.1936 40.3972 40.4681 40.5950 40.8564 40.9511 41.1579 41.4143 41.6107 41.8861 41.9356 42.1012 42.3312 42.5652 42.5784 42.7264 42.8562 43.0402 43.1154 43.6223 43.6734 43.8480 43.9917 44.0419 44.3539 44.4630 44.4707 44.6395 44.7912 45.1387 45.2677 45.4043 45.8887 45.9860 46.2483 46.5996 46.7184 46.9629 47.1781 47.3230 47.5430 47.6289 47.8457 48.1582 48.2978 48.3368 48.5526 48.6300 49.0244 49.1496 49.2710 49.4102 49.7512 50.1722 50.3517 50.5828 50.9125 51.0022 51.2379 51.5813 51.8995 52.3476 52.5691 52.9370 53.3612 53.4792 54.0066 54.0678 54.5489 54.7911 55.0374 55.1915 55.2373 55.7394 55.9783 56.0118 56.4536 56.5224 56.7677 56.8937 57.3323 57.3783 57.9663 58.3170 58.5055 58.7827 59.1598 59.2214 59.3817 59.5326 59.8999 60.0509 60.4454 60.5506 60.6372 60.8731 61.1593 61.2605 61.8841 61.9695 62.1834 62.9093 63.0930 63.3512 63.6104 63.8832 64.3658 64.5092 64.7055 64.9791 65.0964 65.3148 65.4983 65.9802 66.1732 66.5122 66.6308 67.0908 67.1479 67.2608 67.4464 67.7616 67.8423 67.9825 68.3511 68.5655 69.0963 69.1342 69.6471 69.8785 70.0252 70.2302 70.8280 70.9611 71.4932 71.7942 72.1148 72.2812 72.5737 73.1791 73.2801 73.4471 73.9189 73.9417 74.1932 74.5725 74.7245 75.0629 75.5623 75.7352 75.8620 76.3128 76.3649 76.4866 76.6892 76.9238 77.2307 77.3427 77.3873 77.6256 77.9669 78.0911 78.4273 78.6406 78.8965 79.0563 79.1176 79.3659 79.5601 79.6672 79.7417 79.9534 80.2468 80.4581 80.5221 80.6871 81.0940 81.1707 81.2252 81.4894 81.5953 81.6555 81.8837 82.0396 82.1097 82.2281 82.5971 82.6590 82.8331 83.1214 83.3923 83.5086 83.6484 83.8397 83.8927 83.9872 84.2233 84.4061 84.6675 84.8234 84.9416 85.0437 85.2373 85.3141 85.3454 85.5566 85.7846 85.9301 86.0302 86.1364 86.3671 86.5220 86.5906 86.8236 86.9888 87.2162 87.3189 87.4056 87.6722 87.8776 88.1094 88.3372 88.4217 88.4589 88.5662 88.7505 88.9222 89.3173 89.3920 89.4914 89.5456 89.7647 89.8631 90.1692 90.2687 90.5432 90.6023 90.6650 90.7197 90.9600 91.1505 91.4266 91.5662 91.7937 91.8957 92.0485 92.1684 92.2583 92.5441 92.7154 92.8634 93.1879 93.2749 93.4697 93.5125 93.8516 93.8897 94.2220 94.2689 94.4624 94.5047 94.7165 94.8783 95.0545 95.3219 95.3997 95.6014 95.7746 95.9862 96.2235 96.2438 96.4719 96.6678 96.8299 97.2395 97.4148 97.5343 97.6255 97.8430 98.0493 98.2780 98.4828 98.8313 98.9917 99.1340 99.5837 99.6753 99.8505 99.9101 100.3590 100.6602 100.6848 100.8410 100.9098 101.3129 101.3586 101.5741 101.6817 101.9062 102.4009 102.4468 102.5618 102.8626 103.0603 103.1907 103.3057 103.4342 103.7986 103.8984 104.1390 104.3198 104.4471 104.8331 104.9019 105.1231 105.1874 105.3977 105.6412 105.8199 105.9970 106.0854 106.2523 106.5744 106.6045 106.9146 107.2000 107.3414 107.5237 107.6651 107.9158 108.1241 108.2694 108.4032 108.6545 108.8015 109.0031 109.0895 109.2851 109.4216 109.5430 109.7306 110.1734 110.4247 110.5879 110.5978 110.7717 110.8583 111.2236 111.2577 111.3205 111.5183 111.6074 111.7361 112.1021 112.2128 112.4839 112.9783 113.1022 113.1925 113.2693 113.6262 113.7709 114.0668 114.1269 114.2516 114.4008 114.6069 115.1169 115.1992 115.3710 115.5506 115.8479 115.9448 116.2954 116.5372 116.6602 116.8937 117.0296 117.2423 117.4273 117.8928 118.0395 118.1421 118.2872 118.4298 118.7033 118.7982 118.9607 119.1307 119.5279 119.9194 120.0612 120.4276 120.8341 120.9992 121.2524 121.3641 121.8478 121.9145 122.3668 122.4687 122.6740 122.7883 123.1340 123.3862 123.6150 123.7248 124.0563 124.3070 124.6942 124.9948 125.6149 126.2133 126.7797 127.0388 127.1261 127.5977 127.7508 128.6604 129.1095 129.3502 129.5563 129.8077 129.8996 130.2321 130.4380 130.6845 130.9796 131.1529 131.5928 132.0961 132.3831 132.4096 132.7808 133.0205 133.1878 133.4842 134.0677 134.1178 134.3365 134.4037 134.5404 134.6516 134.9730 135.1693 135.2789 135.9855 136.2309 136.5009 136.6855 136.7240 137.1214 137.3114 137.7338 138.1550 138.4560 138.5732 138.8878 139.1767 139.6860 139.8065 140.0366 140.1521 140.2346 140.4825 140.9215 141.1844 141.7248 142.0740 142.5833 142.8399 143.0422 143.3982 143.9663 144.0420 144.1606 144.5993 144.9442 145.9472 146.2306 146.6587 146.7078 146.8729 148.1876 148.4293 148.6254 148.9902 149.2492 149.3590 149.4007 150.0135 150.2066 150.5459 150.8717 151.0081 151.2208 151.4575 151.5821 151.7767 151.8695 152.1331 152.3685 152.8812 153.2497 153.2982 153.5097 154.2277 154.6408 155.2809 155.4753 155.7463 156.3046 156.7976 156.8790 157.5832 158.0535 158.1662 158.4640 158.5623 160.0613 160.4147 161.0561 161.7566 162.2093 162.5280 163.0276 163.2145 163.7881 164.7782 165.6979 166.1047 166.8669 168.8407 170.5346 170.7531 171.3432 171.6752 172.5074 174.9937 175.2915 176.5717 177.1409 179.7244 180.2088 181.2450 186.7336 187.2343 187.5345 187.7050 188.6492 188.7332 188.8182 188.8506 189.0483 189.1183 189.1779 189.5220 189.5779 189.7292 190.5102 192.1614 192.3471 192.6597 192.6924 193.0427 193.8184 194.7526 195.3787 195.5687 196.7569 202.5669 202.6872 202.7602 203.1720 203.6641 205.0533 206.0137 206.5451 206.7862 208.2523 209.5760 210.0248 227.8568 228.4933 228.9804 232.9543 233.1567 235.6870 238.8176 240.9370 241.1889 244.2170 245.7860 247.2166 247.5535 250.2242 251.5964 617.5871 625.4655 629.3840 632.0647 632.2942 635.4377 635.9101 637.0192 637.1763 637.6384 639.4510 640.5088 642.7892 642.8259 646.3351 658.5093 883.7181 892.8077 1210.1192 1212.2696 1212.8465 1558.1423 1559.2085 1561.5478 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 -0.185671 -0.183637 -0.185588 -0.372194 -0.363606 -0.292101 -0.395867 -0.389886 0.300212 -0.098911 0.004819 0.006548 -0.127744 0.332618 0.080414 0.122046 0.009054 -0.194791 -0.190540 -0.051061 -0.137369 -0.164188 0.179151 0.556971 0.100395 0.076172 0.069200 0.088974 0.103235 0.099988 0.091236 0.114581 0.123070 0.132274 0.146538 0.151981 0.154012 0.150227 0.139438 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 9.1857 9.1836 9.1856 8.3722 8.3636 8.2921 7.3959 7.3899 5.6998 6.0989 5.9952 5.9935 6.1277 5.6674 5.9196 5.8780 5.9909 6.1948 6.1905 6.0511 6.1374 6.1642 5.8208 5.4430 0.8996 0.9238 0.9308 0.9110 0.8968 0.9000 0.9088 0.8854 0.8769 0.8677 0.8535 0.8480 0.8460 0.8498 0.8606 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 -0.1857 -0.1836 -0.1856 -0.3722 -0.3636 -0.2921 -0.3959 -0.3899 0.3002 -0.0989 0.0048 0.0065 -0.1277 0.3326 0.0804 0.1220 0.0091 -0.1948 -0.1905 -0.0511 -0.1374 -0.1642 0.1792 0.5570 0.1004 0.0762 0.0692 0.0890 0.1032 0.1000 0.0912 0.1146 0.1231 0.1323 0.1465 0.1520 0.1540 0.1502 0.1394 1.1000 1.1173 1.1125 1.9483 1.9534 2.1208 2.9549 3.0202 4.0675 3.8413 3.9198 3.8993 3.7070 4.0627 4.0305 3.7497 3.6398 4.0076 3.9424 3.6576 3.9572 4.0357 4.0726 4.4262 1.0049 1.0234 1.0202 1.0039 0.9955 0.9967 1.0065 1.0151 0.9915 1.0181 0.9999 1.0254 1.0063 1.0105 0.9932 1.1000 1.1173 1.1125 1.9483 1.9534 2.1208 2.9549 3.0202 4.0675 3.8413 3.9198 3.8993 3.7070 4.0627 4.0305 3.7497 3.6398 4.0076 3.9424 3.6576 3.9572 4.0357 4.0726 4.4262 1.0049 1.0234 1.0202 1.0039 0.9955 0.9967 1.0065 1.0151 0.9915 1.0181 0.9999 1.0254 1.0063 1.0105 0.9932 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1285 1.1304 1.1270 1.0505 0.9367 1.0484 0.9203 1.1779 0.8978 1.3911 1.4575 1.4369 1.5021 0.9580 0.9523 0.9465 0.9428 0.9899 0.9983 0.9975 0.9834 0.9890 0.9955 1.2931 1.4755 0.9842 0.9072 1.0225 0.9626 1.3963 1.3350 1.4595 0.9958 1.4890 0.9707 1.3637 1.3745 1.0012 0.9749 0.9777 0.9700 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 -0.017941243 -1253.617836135594 39.32306 -37.29787 2.02519 5.32140 -4.04450 1.27690 -8.72067 7.63683 -1.08385 2.62804 6.67994