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:-5.3374,1.3369,-1.73;-4.6979,2.7756,-.2691;-6.0102,1.1726,.3076;3.127,.7272,1.3751;4.2263,.9451,-.652;.8381,-1.1545,.4371;1.9406,-3.1286,.0655;4.225,-3.1256,-.5377;3.1032,.4349,.002;4.2984,2.7834,.9097;3.1213,2.1321,1.6104;4.2951,2.3634,-.547;3.0996,-1.0585,-.1319;1.9461,-1.8129,.1273;4.2173,-1.791,-.4594;-.3773,-1.8817,.629;-1.5267,-.953,.3857;-2.5713,-.8841,1.296;-1.6006,-.2055,-.7882;-3.7624,.6209,-.1427;-3.6902,-.105,1.0361;-2.7081,.5786,-1.0514;3.0815,-3.7179,-.266;-4.9522,1.4707,-.4531;2.1958,.8726,-.4481;4.225,3.8697,.9842;5.2341,2.4821,1.3862;2.1781,2.5661,1.2539;3.1651,2.2708,2.6902;5.2039,2.6732,-1.0611;3.4427,2.8143,-1.0705;-.4081,-2.287,1.642;-.4306,-2.7196,-.0669;5.1559,-1.2983,-.6762;-2.5224,-1.451,2.2171;-.7982,-.2432,-1.5141;-4.492,-.0814,1.7611;-2.745,1.1434,-1.974;3.0607,-4.7994,-.3214; 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 2039.5071017118 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 6.791e-06 Time for diagonalization 0.458 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.414 sec Total time needed 0.878 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:-5.3374,1.3369,-1.73;-4.6979,2.7756,-.2691;-6.0102,1.1726,.3076;3.127,.7272,1.3751;4.2263,.9451,-.652;.8381,-1.1545,.4371;1.9406,-3.1286,.0655;4.225,-3.1256,-.5377;3.1032,.4349,.002;4.2984,2.7834,.9097;3.1213,2.1321,1.6104;4.2951,2.3634,-.547;3.0996,-1.0585,-.1319;1.9461,-1.8129,.1273;4.2173,-1.791,-.4594;-.3773,-1.8817,.629;-1.5267,-.953,.3857;-2.5713,-.8841,1.296;-1.6006,-.2055,-.7882;-3.7624,.6209,-.1427;-3.6902,-.105,1.0361;-2.7081,.5786,-1.0514;3.0815,-3.7179,-.266;-4.9522,1.4707,-.4531;2.1958,.8726,-.4481;4.225,3.8697,.9842;5.2341,2.4821,1.3862;2.1781,2.5661,1.2539;3.1651,2.2708,2.6902;5.2039,2.6732,-1.0611;3.4427,2.8143,-1.0705;-.4081,-2.287,1.642;-.4306,-2.7196,-.0669;5.1559,-1.2984,-.6762;-2.5224,-1.451,2.2171;-.7982,-.2432,-1.5141;-4.492,-.0814,1.7611;-2.745,1.1434,-1.974;3.0607,-4.7994,-.3214; 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:-5.3374,1.3369,-1.73;-4.6979,2.7756,-.2691;-6.0102,1.1726,.3076;3.127,.7272,1.3751;4.2263,.9451,-.652;.8381,-1.1545,.4371;1.9406,-3.1286,.0655;4.225,-3.1256,-.5377;3.1032,.4349,.002;4.2984,2.7834,.9097;3.1213,2.1321,1.6104;4.2951,2.3634,-.547;3.0996,-1.0585,-.1319;1.9461,-1.8129,.1273;4.2173,-1.791,-.4594;-.3773,-1.8817,.629;-1.5267,-.953,.3857;-2.5713,-.8841,1.296;-1.6006,-.2055,-.7882;-3.7624,.6209,-.1427;-3.6902,-.105,1.0361;-2.7081,.5786,-1.0514;3.0815,-3.7179,-.266;-4.9522,1.4707,-.4531;2.1958,.8726,-.4481;4.225,3.8697,.9842;5.2341,2.4821,1.3862;2.1781,2.5661,1.2539;3.1651,2.2708,2.6902;5.2039,2.6732,-1.0611;3.4427,2.8143,-1.0705;-.4081,-2.287,1.642;-.4306,-2.7196,-.0669;5.1559,-1.2983,-.6762;-2.5224,-1.451,2.2171;-.7982,-.2432,-1.5141;-4.492,-.0814,1.7611;-2.745,1.1434,-1.974;3.0607,-4.7994,-.3214; 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 2281 GEPOL Volume 2098.4142 GEPOL Surface-area 1218.1257 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1253.60026776 2039.50710171 -3293.10736947 -5770.16843358 2477.06106411 -0.03204003 -2502.31494005 1248.71467229 2.00391250 88.000082932197 88.000082932197 176.000165864395 -113.865905149532 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 -675.4460 -675.3832 -675.3510 -524.8440 -523.8085 -523.7923 -392.6566 -392.5311 -286.5645 -282.8894 -282.6458 -281.6477 -281.2907 -281.0865 -280.8088 -280.7874 -280.4647 -280.3068 -280.2704 -280.1426 -280.1340 -279.9487 -279.9440 -279.3933 -39.2224 -36.7225 -36.6328 -33.3570 -32.8998 -30.8964 -30.3146 -27.5798 -27.2402 -25.8357 -25.1392 -24.3836 -23.8913 -23.2696 -22.1320 -21.9595 -21.5711 -20.6170 -20.4862 -20.1118 -19.6835 -19.2108 -19.0419 -18.8590 -18.4415 -18.1355 -17.7655 -16.9945 -16.6508 -16.3933 -16.2038 -15.9078 -15.8472 -15.8256 -15.4703 -15.2668 -15.1886 -15.1582 -14.8519 -14.7705 -14.6975 -14.4651 -14.3608 -14.1436 -14.1018 -14.0503 -13.6622 -13.5346 -13.3373 -12.9165 -12.5759 -12.1654 -12.1484 -12.0727 -12.0183 -11.4904 -10.9779 -10.8621 -10.2603 -10.0720 -9.9953 -9.7103 -9.6389 -9.3810 0.9799 1.1028 1.3418 1.4858 3.4997 3.8043 4.0132 4.2730 4.3934 4.5752 4.7112 4.7602 4.8440 4.9322 5.1092 5.2187 5.3223 5.4677 5.5308 5.6895 5.8783 5.9351 6.0635 6.1124 6.2965 6.3826 6.4377 6.6954 6.8391 6.9099 7.1381 7.3392 7.5750 7.6381 7.8212 7.9524 8.1345 8.2575 8.3625 8.4016 8.4216 8.5705 8.7169 8.7361 8.9326 8.9955 9.0814 9.2024 9.3212 9.4229 9.4322 9.6676 9.8112 9.9143 10.0331 10.0754 10.3179 10.5050 10.6515 10.7527 10.9598 11.1381 11.1838 11.2900 11.4449 11.4971 11.8800 11.9394 12.0594 12.1165 12.2971 12.3427 12.4856 12.5462 12.6898 12.8044 12.9123 13.1223 13.2107 13.2731 13.4661 13.5819 13.6745 13.7879 13.9801 14.0455 14.1723 14.2129 14.2661 14.2812 14.4220 14.5847 14.6132 14.7051 14.8311 14.9355 15.1712 15.2994 15.4977 15.6557 15.7670 15.8763 15.9723 16.1706 16.2244 16.4610 16.5318 16.6845 16.7981 16.9697 17.0773 17.2977 17.3653 17.4691 17.8568 18.0961 18.2233 18.4381 18.6095 18.8353 18.9991 19.2169 19.3297 19.6438 19.7178 19.8593 19.9079 20.1297 20.2576 20.3380 20.3943 20.5626 20.6793 21.0979 21.1371 21.3207 21.5513 21.6128 21.7078 21.8341 21.9144 22.0023 22.2944 22.3449 22.5413 22.6292 22.7866 22.8629 23.1757 23.2747 23.5168 23.6736 23.8171 23.8497 23.9463 24.0892 24.2245 24.3557 24.5780 24.6893 24.8812 24.9759 25.0900 25.3539 25.4512 25.5060 25.8369 25.9187 26.3088 26.3902 26.4340 26.6020 26.7309 27.0355 27.1270 27.2184 27.4829 27.6660 27.7761 27.8962 28.3297 28.5055 28.7099 28.9333 29.0894 29.1895 29.2592 29.3788 29.5673 29.6969 29.7560 30.0152 30.1217 30.3328 30.6007 30.8351 30.9865 31.0185 31.4241 31.4785 31.7025 31.7924 31.8667 32.3140 32.4315 32.6533 33.0195 33.1846 33.2930 33.5232 33.5437 33.8067 33.9145 34.2884 34.5552 34.6317 34.7280 34.8906 35.1133 35.2964 35.5534 35.6736 35.7922 35.9168 36.0884 36.2395 36.4832 36.8391 37.0492 37.2532 37.4604 37.6467 37.7464 37.9432 38.2948 38.5671 38.6227 38.7459 38.8815 39.0924 39.2072 39.5230 39.6474 39.8187 39.9393 40.0248 40.1994 40.4167 40.5410 40.5799 40.8687 41.0142 41.2591 41.2865 41.5176 41.6491 41.8973 42.0987 42.2734 42.5675 42.7016 42.7778 42.9521 43.0839 43.1523 43.3528 43.5709 43.6711 43.8514 43.8860 44.0280 44.3778 44.4541 44.6239 44.8125 45.2958 45.4806 45.5749 45.8979 46.1747 46.2253 46.4547 46.7211 46.8940 46.9793 47.1222 47.2580 47.4336 47.7321 48.0286 48.2049 48.3097 48.6050 48.6957 49.0886 49.2551 49.4100 49.6876 50.0460 50.1577 50.6679 50.7788 51.1474 51.3800 51.5367 52.0049 52.2039 52.3533 53.0023 53.1356 53.4046 53.7496 53.9532 54.2251 54.3418 54.6227 54.8072 55.1096 55.3569 55.8169 55.9101 56.0173 56.2647 56.5134 56.7129 57.1729 57.3523 57.5346 58.3053 58.4702 58.6679 58.8075 59.3210 59.4554 59.5197 59.6673 60.0127 60.4221 60.5621 60.8587 61.1061 61.3075 61.4643 61.8138 61.8622 62.2122 62.5754 62.7589 63.0061 63.3827 63.4232 63.6431 63.7554 64.2831 64.4057 64.6858 65.0944 65.5555 65.8692 66.0480 66.1706 66.4453 66.5608 66.8929 67.1534 67.2543 67.2884 67.7094 67.8986 67.9638 68.3403 68.4783 69.2201 69.3809 69.6600 69.8377 70.5499 70.8616 71.0364 71.2414 71.7649 72.1717 72.2923 72.5394 72.5803 73.1073 73.5498 74.0651 74.1419 74.3221 74.5545 74.8965 75.2107 75.4574 75.7771 75.8653 76.4948 76.6070 76.7995 76.9383 77.0686 77.2307 77.4009 77.5275 77.8009 77.8788 77.9873 78.2955 78.3836 78.5752 78.9331 79.0656 79.2177 79.3764 79.6046 79.7108 80.0423 80.1501 80.2421 80.4046 80.6958 80.8314 80.8511 81.0014 81.2689 81.2927 81.5739 81.7454 81.8215 81.8939 82.2118 82.2690 82.3941 82.7272 82.8817 83.0590 83.2864 83.5705 83.7928 83.8677 84.0473 84.1817 84.3198 84.4461 84.5423 84.6685 84.7328 84.9476 85.2322 85.3202 85.5614 85.6542 85.7839 85.9165 86.0766 86.0961 86.2862 86.4271 86.4765 86.5425 86.6948 87.2900 87.3666 87.4526 87.6605 87.7118 88.0369 88.1027 88.3169 88.3639 88.4956 88.7051 88.9229 89.0220 89.3454 89.4512 89.4817 89.6466 89.8946 90.0275 90.1153 90.2745 90.6046 90.8199 91.0785 91.1343 91.2459 91.4456 91.6379 91.7877 91.8389 91.9497 92.1687 92.2835 92.4353 92.7054 92.8026 93.0514 93.2413 93.3107 93.5244 93.7940 94.0301 94.2332 94.3012 94.4870 94.6568 94.7481 94.9436 95.1476 95.1510 95.5673 95.6549 95.7699 95.9549 96.2001 96.3023 96.4435 96.6981 96.8488 97.0898 97.4546 97.5291 97.6637 97.8789 98.1407 98.4769 98.7993 98.8635 99.0449 99.1425 99.5839 99.7732 99.9582 100.2742 100.5025 100.7475 100.7618 100.9462 101.0666 101.3023 101.3748 101.8955 102.1895 102.5114 102.5867 102.6843 102.7471 102.8704 102.9682 103.2747 103.5184 103.5742 103.7884 103.9711 104.1488 104.2576 104.3072 104.6624 104.8252 105.1111 105.2057 105.3148 105.5141 105.5813 106.0302 106.0887 106.2314 106.4887 106.6215 107.0654 107.3429 107.5692 107.7327 107.8024 107.8998 108.2327 108.3928 108.5209 108.6194 108.7904 108.9127 109.0898 109.3486 109.4286 109.4648 109.7417 109.9401 110.4334 110.7281 110.8045 110.9315 111.0617 111.2481 111.5052 111.6263 111.7759 111.8676 112.0609 112.2539 112.3176 112.8351 113.0018 113.2209 113.4885 113.5241 113.6678 113.8816 114.2798 114.5632 114.7017 114.7211 115.1304 115.3110 115.4871 115.5311 115.6249 115.8784 116.2631 116.3857 116.6183 117.0526 117.2191 117.4316 117.6041 117.7825 117.9632 118.0451 118.2983 118.7069 118.7321 118.8189 119.0777 119.5048 119.7155 119.9229 120.1443 120.3726 120.5168 120.5542 120.9146 121.1253 121.5002 121.7617 122.0418 122.4459 122.5263 122.7526 122.9366 123.2936 123.6304 123.8964 124.3991 124.5311 124.9687 125.2498 125.8089 126.1710 126.7703 127.1675 127.3311 127.6633 128.0931 128.3002 128.7496 129.0601 129.5172 129.6054 129.8760 129.9862 130.2605 130.5956 130.9908 131.3810 131.6326 131.7531 132.0795 132.1981 132.6096 132.8743 133.4218 133.6749 133.7914 134.0163 134.1967 134.3724 134.5639 134.8593 135.0582 135.2619 135.3460 135.6814 136.1372 136.3632 136.7060 136.9983 137.2832 137.8018 137.9753 138.2308 138.4957 138.6874 138.9216 139.3620 139.5413 139.6579 139.9125 140.2415 140.4570 140.7483 140.9636 141.2134 141.7747 142.1440 142.5011 142.6671 143.0638 143.1730 143.8458 144.3137 144.3694 144.9729 145.1965 145.6669 146.4396 146.6601 147.1379 147.5586 148.0003 148.2605 148.5363 148.7171 149.0544 149.3759 149.5119 149.9128 150.1078 150.2283 150.6062 150.7422 150.8175 151.4075 151.7224 151.7724 151.9158 152.1143 152.5036 152.7996 153.0486 153.3006 153.9027 154.0935 154.4382 154.9656 155.5168 155.7208 156.1236 156.3953 157.0364 157.7642 158.0129 158.0888 158.4973 158.7644 159.5637 160.2261 160.7066 161.8923 162.2392 162.7101 163.0413 163.5570 164.0665 164.9184 166.0377 166.1901 166.4889 167.9598 169.8373 170.5678 171.1327 172.0544 172.3185 174.7136 175.4503 176.5498 178.1831 178.9914 180.0090 181.2179 186.0714 186.9566 187.5016 187.7135 187.9646 188.6129 188.7043 188.8220 189.0226 189.0769 189.1920 189.5219 189.5466 189.5857 189.9236 192.2099 192.3356 192.5527 192.7938 192.9464 193.0818 194.6643 195.4160 195.6485 196.7404 202.6436 202.8134 203.0049 203.0968 203.1941 205.0753 205.7354 206.4784 206.5031 207.7822 209.3787 210.0547 227.7947 228.5546 228.8634 232.8477 233.1970 235.6318 238.7656 240.9141 241.2791 244.3124 245.8357 247.1734 247.5526 250.0486 251.6089 615.2655 625.5285 629.6878 632.1260 632.3057 635.3366 635.8471 636.3536 637.1631 637.7155 639.6337 640.9418 642.6212 642.7029 645.9333 658.4590 883.6770 892.1371 1209.5152 1211.7817 1213.2586 1557.4007 1559.3019 1561.8737 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 -0.185968 -0.185331 -0.182699 -0.362575 -0.358548 -0.291622 -0.405824 -0.392795 0.257137 -0.101645 0.005518 0.001435 -0.106544 0.405979 0.040593 0.087605 -0.001205 -0.165469 -0.202521 -0.054241 -0.134777 -0.151268 0.177536 0.559659 0.102615 0.074944 0.070559 0.090944 0.104596 0.102126 0.089944 0.117890 0.118534 0.133468 0.149388 0.149837 0.153141 0.152418 0.137167 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 9.1860 9.1853 9.1827 8.3626 8.3585 8.2916 7.4058 7.3928 5.7429 6.1016 5.9945 5.9986 6.1065 5.5940 5.9594 5.9124 6.0012 6.1655 6.2025 6.0542 6.1348 6.1513 5.8225 5.4403 0.8974 0.9251 0.9294 0.9091 0.8954 0.8979 0.9101 0.8821 0.8815 0.8665 0.8506 0.8502 0.8469 0.8476 0.8628 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 -0.1860 -0.1853 -0.1827 -0.3626 -0.3585 -0.2916 -0.4058 -0.3928 0.2571 -0.1016 0.0055 0.0014 -0.1065 0.4060 0.0406 0.0876 -0.0012 -0.1655 -0.2025 -0.0542 -0.1348 -0.1513 0.1775 0.5597 0.1026 0.0749 0.0706 0.0909 0.1046 0.1021 0.0899 0.1179 0.1185 0.1335 0.1494 0.1498 0.1531 0.1524 0.1372 1.1110 1.1025 1.1189 1.9271 1.9703 2.1324 2.9790 3.0200 4.0995 3.8316 3.9087 3.9137 3.6940 4.0092 4.0945 3.7768 3.7338 3.9671 3.9601 3.6657 3.9587 4.0022 4.0709 4.4236 1.0044 1.0247 1.0202 1.0042 0.9973 0.9951 1.0040 1.0045 1.0068 1.0305 1.0025 1.0060 1.0074 1.0082 0.9926 1.1110 1.1025 1.1189 1.9271 1.9703 2.1324 2.9790 3.0200 4.0995 3.8316 3.9087 3.9137 3.6940 4.0092 4.0945 3.7768 3.7338 3.9671 3.9601 3.6657 3.9587 4.0022 4.0709 4.4236 1.0044 1.0247 1.0202 1.0042 0.9973 0.9951 1.0040 1.0045 1.0068 1.0305 1.0025 1.0060 1.0074 1.0082 0.9926 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.1264 1.1294 1.1309 1.0474 0.9312 1.0818 0.9351 1.1896 0.8675 1.3874 1.4512 1.4310 1.5050 0.9483 0.9685 0.9490 0.9418 0.9898 0.9986 0.9968 0.9849 0.9855 0.9971 1.3256 1.4708 0.9859 0.9589 0.9751 0.9775 1.3978 1.3411 1.4525 0.9809 1.4887 0.9857 1.3716 1.3627 1.0007 0.9756 0.9765 0.9716 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 -0.016304816 -1253.616572573775 35.86520 -35.91460 -0.04940 0.44214 0.65353 1.09567 5.73535 -5.40077 0.33458 1.14668 2.91462