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:-.0042,2.1095,.4844;-.3713,-2.4209,2.3345;-1.8536,-1.3649,1.1988;-1.2916,-3.3616,.6292;4.5929,-.8775,-.6436;3.9401,.5936,.7835;-2.681,.6476,-1.7992;.8992,2.5338,-.5777;-.3912,3.0671,1.5156;2.7889,.3577,-1.1208;-1.4518,1.0055,-1.4054;1.6451,-1.6696,-1.3569;.6727,-2.375,-.8074;-3.6984,1.1401,-.8493;-2.8617,1.6203,.3503;-1.5058,1.5332,-.2496;.7195,.6649,1.2976;-4.6243,-.0117,-.5303;-4.4213,2.2869,-1.5275;.9558,-.4521,.3505;.2502,-1.6612,.2127;1.8623,-.5235,-.6879;-.8178,-2.2083,1.0897;2.3364,-2.1571,-2.5334;4.032,.3419,-.5361;-2.9594,.9843,1.2321;-3.1173,2.6372,.6487;1.6366,1.0493,1.7507;.0506,.3971,2.1147;-5.3756,.3145,.1888;-5.1472,-.3563,-1.4232;-4.086,-.8529,-.096;-3.7378,3.1001,-1.7758;-4.9165,1.9557,-2.4409;-5.1841,2.6853,-.8579;3.2906,-2.6068,-2.2709;1.7072,-2.907,-3.0013;2.4957,-1.3447,-3.2374;4.646,1.0917,-1.0275; 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 2826.2372900380 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 3.172e-05 Time for diagonalization 0.233 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.571 sec Total time needed 0.810 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:-.0042,2.1095,.4844;-.3713,-2.4209,2.3345;-1.8536,-1.3649,1.1988;-1.2916,-3.3616,.6292;4.5929,-.8775,-.6436;3.9401,.5936,.7835;-2.681,.6476,-1.7992;.8992,2.5338,-.5777;-.3912,3.0671,1.5156;2.7889,.3577,-1.1208;-1.4518,1.0055,-1.4054;1.6451,-1.6696,-1.3569;.6727,-2.375,-.8074;-3.6984,1.1401,-.8493;-2.8617,1.6203,.3503;-1.5058,1.5332,-.2496;.7195,.6649,1.2976;-4.6243,-.0117,-.5303;-4.4213,2.2869,-1.5275;.9558,-.4521,.3505;.2502,-1.6612,.2127;1.8623,-.5235,-.6879;-.8178,-2.2083,1.0896;2.3364,-2.1571,-2.5334;4.032,.3419,-.5361;-2.9594,.9843,1.2321;-3.1173,2.6372,.6487;1.6366,1.0493,1.7507;.0506,.3971,2.1147;-5.3756,.3145,.1888;-5.1472,-.3563,-1.4232;-4.086,-.8529,-.096;-3.7378,3.1001,-1.7758;-4.9165,1.9557,-2.4409;-5.1841,2.6853,-.8579;3.2906,-2.6068,-2.2709;1.7072,-2.907,-3.0013;2.4957,-1.3447,-3.2374;4.646,1.0917,-1.0275; 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:-.0042,2.1095,.4844;-.3713,-2.4209,2.3345;-1.8536,-1.3649,1.1988;-1.2916,-3.3616,.6292;4.5929,-.8775,-.6436;3.9401,.5936,.7835;-2.681,.6476,-1.7992;.8992,2.5338,-.5777;-.3912,3.0671,1.5156;2.7889,.3577,-1.1208;-1.4518,1.0055,-1.4054;1.6451,-1.6696,-1.3569;.6727,-2.375,-.8074;-3.6984,1.1401,-.8493;-2.8617,1.6203,.3503;-1.5058,1.5332,-.2496;.7195,.6649,1.2976;-4.6243,-.0117,-.5303;-4.4213,2.2869,-1.5275;.9558,-.4521,.3505;.2502,-1.6612,.2127;1.8623,-.5235,-.6879;-.8178,-2.2083,1.0897;2.3364,-2.1571,-2.5334;4.032,.3419,-.5361;-2.9594,.9843,1.2321;-3.1173,2.6372,.6487;1.6366,1.0493,1.7507;.0506,.3971,2.1147;-5.3756,.3145,.1888;-5.1472,-.3563,-1.4232;-4.086,-.8529,-.096;-3.7378,3.1001,-1.7758;-4.9165,1.9557,-2.4409;-5.1841,2.6853,-.8579;3.2906,-2.6068,-2.2709;1.7072,-2.907,-3.0013;2.4957,-1.3447,-3.2374;4.646,1.0917,-1.0275; 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 2270 GEPOL Volume 2283.3278 GEPOL Surface-area 1245.9706 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1828.41769040 2826.23729004 -4654.65498044 -8141.90173596 3487.24675552 -0.04567976 -3650.71720489 1822.29951449 2.00335739 99.999999865360 99.999999865360 199.999999730721 -143.653517427324 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 -2426.1543 -675.6037 -675.5706 -675.5267 -675.2979 -675.2913 -525.4431 -525.1383 -523.6969 -523.6765 -395.3121 -394.8954 -393.6766 -286.8292 -285.8099 -282.8282 -281.7221 -281.6679 -281.2104 -281.1622 -280.6762 -280.6057 -280.2118 -279.2871 -279.2733 -223.8976 -168.2090 -168.1779 -168.1754 -39.4330 -38.4364 -36.9283 -36.8206 -36.4725 -34.3749 -33.9591 -33.7682 -32.7407 -30.9357 -27.4918 -27.1482 -26.1448 -25.8414 -24.5105 -23.8429 -22.9033 -22.6599 -22.1555 -22.0634 -21.5387 -20.5580 -20.1112 -19.8070 -19.5729 -19.4249 -19.0730 -19.0122 -18.7281 -18.1739 -17.5887 -17.0809 -16.9706 -16.5688 -16.5069 -16.1345 -16.1282 -15.9954 -15.9697 -15.8374 -15.7736 -15.2818 -14.9814 -14.8877 -14.8627 -14.7578 -14.6267 -14.3972 -14.3592 -14.2819 -14.2374 -13.9747 -13.8105 -13.6466 -13.5572 -13.5142 -13.4424 -13.3236 -12.8069 -12.7579 -12.5786 -12.3631 -12.2033 -11.9443 -11.5886 -11.4722 -11.2799 -11.1402 -9.9904 -9.7312 -9.5727 0.6475 1.8624 2.1834 3.2782 3.3933 3.6089 3.9168 4.1682 4.2715 4.6008 4.7298 4.7960 4.9140 4.9487 5.1194 5.2501 5.2589 5.3072 5.3940 5.6183 5.6663 5.7933 5.8346 5.9990 6.0696 6.1414 6.3929 6.5170 6.6977 6.8647 6.9506 7.1221 7.2758 7.5891 7.6402 7.7751 7.9168 8.0701 8.2641 8.3665 8.5111 8.5569 8.6511 8.8255 8.8861 9.0451 9.2359 9.3364 9.3983 9.6002 9.7343 9.8413 9.9423 10.3114 10.4533 10.4966 10.6287 10.7164 10.7599 11.1070 11.1880 11.2340 11.4165 11.5132 11.6459 11.6976 11.7931 11.9922 12.1910 12.3972 12.5218 12.6743 12.8367 12.9739 13.0074 13.2002 13.3956 13.5139 13.5216 13.6732 13.8824 13.9982 14.1325 14.1796 14.2437 14.3945 14.6101 14.7669 14.7979 14.9381 15.0102 15.0511 15.1988 15.3276 15.3774 15.5023 15.6278 15.7461 15.8723 15.9268 16.1544 16.2181 16.5761 16.7386 16.9385 16.9446 17.0888 17.3955 17.5930 17.7257 17.9083 18.1084 18.1499 18.2729 18.3629 18.5744 18.6594 18.8039 19.0027 19.0673 19.2401 19.3766 19.7653 20.1559 20.2015 20.2747 20.4028 20.5637 20.8077 20.9337 21.2341 21.3201 21.6332 21.8007 21.9027 22.1389 22.2724 22.5231 22.6077 22.7867 22.9345 23.2016 23.4148 23.5437 23.6029 23.8158 23.9549 24.0043 24.1913 24.3548 24.4765 24.5443 24.7839 25.0017 25.1070 25.1563 25.4121 25.4998 25.8202 25.9233 26.1067 26.3568 26.4964 26.5129 26.7101 26.9321 27.1712 27.5315 27.6471 27.8464 28.0440 28.2148 28.2986 28.4797 28.6019 28.6956 28.8028 29.0136 29.0517 29.2511 29.5163 29.5393 29.6595 30.0081 30.1212 30.3817 30.4829 30.6242 30.8345 30.9862 31.2806 31.4519 31.4873 31.5407 31.6497 31.8953 32.0167 32.1462 32.4493 32.6471 32.8048 32.8669 33.1237 33.1837 33.2895 33.6789 33.8656 33.9309 34.0987 34.2530 34.5162 34.6550 34.7297 35.0134 35.2223 35.3595 35.5359 35.6727 36.0041 36.1205 36.4451 36.5688 36.9564 37.0836 37.1468 37.4215 37.6484 37.8974 38.1773 38.3841 38.6002 38.7591 38.8842 39.0893 39.3163 39.5696 39.7871 40.0390 40.4250 40.5936 40.6984 40.9947 41.0261 41.1653 41.5677 41.6003 41.7081 41.9534 42.0614 42.2388 42.3942 42.6164 42.8730 43.0661 43.1239 43.1398 43.2970 43.6141 43.6430 43.8462 44.1661 44.3311 44.4904 44.5439 44.6472 44.7851 44.9712 45.2137 45.4020 45.6441 45.8742 46.2645 46.4869 46.5517 46.6142 46.7028 46.9453 47.1240 47.3877 47.7702 47.8041 48.1713 48.4487 48.5722 48.8389 49.0435 49.1546 49.3210 49.6392 49.7196 50.1506 50.4376 50.5860 51.1014 51.4474 51.5894 52.1263 52.2345 52.5323 52.6196 53.0309 53.1124 53.3053 53.8616 53.9359 54.0252 54.2744 54.3755 54.9111 55.3723 55.7759 55.9164 56.0255 56.2880 56.4723 56.5523 56.6762 56.8888 56.9817 57.2392 57.7768 58.1064 58.2467 58.4055 58.6749 58.8554 58.8898 59.2854 59.8257 60.0149 60.0629 60.3376 60.4508 60.8096 60.9862 61.4203 61.6530 62.0844 62.6463 62.7061 62.9834 63.2626 63.4889 63.7287 64.0932 64.2516 64.3954 64.4912 65.1667 65.2818 65.5317 65.8119 66.0467 66.1113 66.2284 66.7204 66.7708 67.0759 67.3179 67.5018 67.7062 67.7644 68.1017 68.2895 68.3362 68.5286 68.8445 69.0999 69.3534 69.4729 69.8297 69.9687 70.2840 70.4500 70.5319 71.0952 71.1703 71.3146 71.5211 71.8013 71.8581 72.0502 72.4465 72.7756 72.8413 72.8972 73.4333 73.6283 74.0122 74.0806 74.2957 74.5706 74.7525 75.1700 75.3568 75.5608 75.8400 76.3038 76.4382 76.8084 76.9943 77.3501 77.7335 77.9217 78.2258 78.3855 78.5251 78.7737 78.9704 79.2299 79.4737 79.5438 79.6392 80.1264 80.4719 80.4889 80.6013 80.9237 81.1674 81.3007 81.6131 81.7012 81.9031 81.9883 82.3526 82.7990 82.8720 83.0275 83.1462 83.2158 83.2829 83.5573 83.6009 83.7444 84.0379 84.0872 84.3173 84.4947 84.7703 84.8799 85.0725 85.2238 85.3782 85.4650 85.6292 85.6854 85.8664 85.9870 86.1415 86.2749 86.5293 86.7411 86.8101 87.2093 87.2818 87.6866 87.7715 87.8127 88.0485 88.1800 88.2604 88.5367 88.7243 88.8742 88.9260 89.1941 89.3774 89.6311 89.7282 89.9592 90.2670 90.4191 90.6173 90.7077 91.0282 91.2071 91.2858 91.4940 91.7090 91.8144 92.0416 92.1324 92.2674 92.5329 92.5588 92.9227 93.1353 93.4980 93.5820 93.7270 93.8149 94.0878 94.2115 94.3474 94.5266 94.7620 94.8297 94.9861 95.1327 95.2088 95.3298 95.9303 95.9535 96.5398 96.6354 96.8425 96.8904 97.0043 97.2643 97.5182 97.5918 97.6891 97.9101 98.1364 98.1997 98.5771 98.6921 98.9342 99.0982 99.2629 99.5040 99.6501 99.7696 100.0843 100.4519 101.0731 101.3073 101.8270 101.9408 102.1187 102.1989 102.5760 102.6353 102.7334 103.0822 103.1100 103.3334 103.4324 103.5609 104.0527 104.1128 104.2462 104.3429 104.5039 104.7114 104.9670 105.5898 105.7208 106.0344 106.0712 106.3352 106.5778 106.7666 107.0913 107.1829 107.2921 107.5059 107.6240 107.8990 108.2126 108.3646 108.7538 108.9172 109.0052 109.3540 109.5447 109.7038 109.9378 110.0833 110.1208 110.3838 110.6324 110.6782 110.7944 111.0323 111.2419 111.4509 111.6177 111.7772 111.8618 112.0402 112.2976 112.5717 112.6118 112.7602 112.8902 113.1832 113.3166 113.6497 113.7513 114.0665 114.4080 114.6699 114.8883 115.0054 115.0690 115.1824 115.4071 115.8558 116.3350 116.4286 116.6336 116.6720 116.8917 116.9087 117.1387 117.4260 117.9779 118.0853 118.2617 118.5597 118.6398 118.7820 118.8792 119.3810 119.7201 120.1346 120.5571 120.9261 121.1349 121.2683 121.4641 121.8762 122.0835 122.1425 122.3232 123.3043 123.4365 123.7700 124.1239 124.3204 124.8738 125.6306 126.1226 126.6876 127.1968 127.5015 127.7843 128.4248 128.6276 128.7635 129.2383 129.5115 129.8009 130.0371 130.1968 130.4349 130.9390 131.3293 131.7151 131.8334 132.3505 132.5287 132.6324 133.0871 133.2799 133.3475 133.6186 133.8250 134.4769 134.4905 134.9976 135.2687 135.4657 135.6875 135.8921 136.0714 136.3810 136.4083 137.7418 137.9273 138.3303 138.6576 139.2307 139.8712 139.9441 140.2092 140.7764 140.9346 141.1630 141.4534 141.7193 141.9168 142.1049 142.3135 142.3835 142.4035 142.5988 142.7542 142.9792 143.1715 143.4519 143.5131 143.7821 143.8431 144.3259 144.5305 145.0685 145.4409 145.5266 145.7272 145.7895 146.0326 146.1041 146.3162 146.4921 146.8787 147.0354 147.5065 147.6171 147.8579 148.0450 148.2030 148.4211 148.5298 148.6929 148.7989 148.9415 149.1223 149.2805 150.0170 150.2559 150.3999 150.5880 150.6310 151.3815 151.6461 152.0642 152.0962 152.4344 152.4593 152.6725 153.0220 153.7049 153.8674 154.0095 154.6453 154.9290 155.1929 155.4165 155.4679 155.9553 156.4045 156.8854 157.2558 157.4792 157.6175 158.0290 158.0669 158.5126 158.7829 158.8856 159.4232 159.7148 161.7560 161.9559 162.2365 165.6472 166.1708 167.7217 168.9528 171.1451 172.6560 173.2902 174.2051 175.2315 176.6185 177.9386 178.0101 178.7030 182.8001 184.4239 184.6277 185.0380 185.5205 186.0185 186.3781 187.1574 187.3806 187.7323 188.4345 188.5362 188.6986 188.8106 188.8698 188.8995 188.9146 189.0517 189.1018 189.3082 189.4007 189.4706 189.8556 189.9731 190.2335 191.3187 191.5351 192.4145 192.4276 192.4782 192.6847 193.1627 193.5110 194.5832 194.6415 195.2698 195.6086 195.6773 196.3130 196.6648 196.7810 198.8739 200.2445 201.6610 201.8270 202.5970 202.9709 203.1670 203.5055 204.6680 205.0139 205.3872 206.5231 207.8007 209.3008 210.0207 212.0231 213.1501 214.1171 228.0339 228.6111 228.8669 229.1210 230.4053 232.6065 232.8695 233.3644 234.3142 235.8192 238.7632 239.6495 241.1009 241.6251 243.4841 244.5586 245.3690 246.0946 246.2679 247.2164 248.1311 248.5120 250.3145 251.1396 252.7411 261.7274 262.9375 274.9431 609.0453 620.7400 625.6748 629.3158 631.5146 632.4411 637.1393 639.9508 640.4404 641.5433 646.8626 648.2681 650.3038 880.7000 883.4991 900.2507 1192.7718 1199.0994 1209.3081 1212.9519 1556.8237 1557.6349 1560.8118 1562.6334 1565.8285 -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 0.863115 -0.176650 -0.175093 -0.169348 -0.198946 -0.198229 -0.240660 -0.536659 -0.550351 -0.320677 -0.043343 0.142415 -0.288471 0.240144 -0.081984 -0.074342 -0.115686 -0.282307 -0.308566 -0.175147 -0.011360 0.219786 0.521794 -0.162134 0.426208 0.124440 0.122766 0.156901 0.147928 0.102639 0.103889 0.098928 0.111095 0.103153 0.101303 0.127195 0.119981 0.133213 0.143059 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 15.1369 9.1767 9.1751 9.1693 9.1989 9.1982 8.2407 8.5367 8.5504 8.3207 7.0433 6.8576 7.2885 5.7599 6.0820 6.0743 6.1157 6.2823 6.3086 6.1751 6.0114 5.7802 5.4782 6.1621 5.5738 0.8756 0.8772 0.8431 0.8521 0.8974 0.8961 0.9011 0.8889 0.8968 0.8987 0.8728 0.8800 0.8668 0.8569 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 0.8631 -0.1767 -0.1751 -0.1693 -0.1989 -0.1982 -0.2407 -0.5367 -0.5504 -0.3207 -0.0433 0.1424 -0.2885 0.2401 -0.0820 -0.0743 -0.1157 -0.2823 -0.3086 -0.1751 -0.0114 0.2198 0.5218 -0.1621 0.4262 0.1244 0.1228 0.1569 0.1479 0.1026 0.1039 0.0989 0.1111 0.1032 0.1013 0.1272 0.1200 0.1332 0.1431 5.5145 1.1184 1.1159 1.1408 1.0862 1.0855 2.0280 1.9373 1.9432 2.1015 2.9515 3.3681 2.9369 3.8424 3.9069 3.9700 3.8081 3.9403 3.9838 3.7170 4.0137 4.1388 4.4868 3.8658 4.2120 1.0195 1.0191 1.0237 1.0325 1.0025 1.0067 1.0167 0.9996 1.0076 1.0031 0.9925 1.0067 0.9908 0.9749 5.5145 1.1184 1.1159 1.1408 1.0862 1.0855 2.0280 1.9373 1.9432 2.1015 2.9515 3.3681 2.9369 3.8424 3.9069 3.9700 3.8081 3.9403 3.9838 3.7170 4.0137 4.1388 4.4868 3.8658 4.2120 1.0195 1.0191 1.0237 1.0325 1.0025 1.0067 1.0167 0.9996 1.0076 1.0031 0.9925 1.0067 0.9908 0.9749 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.7876 1.8050 0.8813 0.8762 1.1283 1.1015 1.1502 1.0712 1.0712 0.9948 0.8601 1.0016 1.0549 1.8425 1.1042 1.3393 0.8827 1.6339 0.1156 0.9252 0.9567 0.9814 0.9849 0.9906 0.9911 0.8819 0.9476 0.9757 0.9818 0.9938 0.9797 0.9721 0.9950 0.9837 1.2906 1.4951 1.0186 0.9699 0.9763 0.9724 0.9784 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 -0.023666919 -1828.441357323835 -24.11545 23.88625 -0.22920 12.61457 -13.16317 -0.54860 -12.78210 12.60161 -0.18048 0.62134 1.57933