Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 39 40 41 42 P O O O O O O N N N 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 H H H H H H H 1 2 2 2 2 2 2 3 3 3 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 5 5 5 5 5 5 5 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43nP4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:2.8476,-1.4225,1.058;2.6091,.1308,.7472;1.8903,-2.0184,2.0622;-1.4812,-1.3495,-1.2243;.2869,1.1687,.0628;-2.692,4.9113,-1.464;-3.8816,3.5226,-.1834;-.591,-1.399,.8406;-.1895,-3.8069,-1.8403;-1.8823,1.7417,-.0411;1.5863,-2.1716,-1.3943;.3295,-2.8914,-.8453;2.8463,-2.2896,-.538;-.6783,-1.8249,-.4272;-1.2841,-.2091,1.2656;4.5511,-1.4357,1.628;-.891,.9549,.3614;-.9177,.1251,2.705;-1.6887,2.8604,-.9331;-1.514,2.4089,-2.3854;-2.8791,3.7859,-.7983;1.8148,-2.6248,-2.3605;1.3822,-1.1185,-1.6054;.6078,-3.4842,.0301;3.6957,-1.8983,-1.1051;3.0702,-3.341,-.3344;-2.3648,-.367,1.2037;.1728,-1.7452,1.424;4.6283,-.9065,2.5783;5.2207,-.9654,.9085;4.8764,-2.4646,1.7829;-.5291,-3.2816,-2.6384;-.9949,-4.2966,-1.4679;.1502,.3161,2.8136;-1.4586,1.0096,3.0394;-1.1869,-.7004,3.364;-.7987,3.4132,-.6208;-2.8313,1.4689,.1727;1.6826,.4131,.5141;-2.4056,1.8943,-2.7447;-1.3124,3.2554,-3.0399;-.6702,1.7251,-2.4617;-3.4766,5.4784,-1.397; 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 1273 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 970 ENuc 2078.1691894906 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 4.708e-05 Time for diagonalization 0.391 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.214 sec Total time needed 0.609 sec 15 8 8 8 8 8 8 7 7 7 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 1 1 1 1 1 1 1 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43nP4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:2.8477,-1.4225,1.058;2.6091,.1308,.7472;1.8903,-2.0184,2.0622;-1.4812,-1.3495,-1.2243;.2869,1.1687,.0628;-2.692,4.9113,-1.464;-3.8816,3.5226,-.1834;-.591,-1.399,.8406;-.1895,-3.8069,-1.8403;-1.8823,1.7417,-.0411;1.5863,-2.1716,-1.3943;.3295,-2.8914,-.8453;2.8463,-2.2896,-.538;-.6783,-1.8249,-.4272;-1.2841,-.2091,1.2656;4.5511,-1.4357,1.628;-.891,.9549,.3614;-.9177,.1251,2.705;-1.6887,2.8604,-.9331;-1.514,2.4089,-2.3854;-2.8791,3.7859,-.7983;1.8148,-2.6248,-2.3605;1.3822,-1.1185,-1.6054;.6078,-3.4842,.0301;3.6957,-1.8983,-1.1051;3.0702,-3.341,-.3344;-2.3648,-.367,1.2037;.1728,-1.7452,1.424;4.6283,-.9066,2.5783;5.2207,-.9654,.9085;4.8764,-2.4646,1.7829;-.5291,-3.2816,-2.6384;-.9949,-4.2966,-1.4679;.1502,.3161,2.8135;-1.4586,1.0096,3.0394;-1.1869,-.7004,3.364;-.7987,3.4132,-.6208;-2.8313,1.4689,.1727;1.6826,.4131,.5141;-2.4056,1.8943,-2.7447;-1.3124,3.2554,-3.0399;-.6702,1.7251,-2.4617;-3.4767,5.4784,-1.397; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43nP4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:2.8476,-1.4225,1.058;2.6091,.1308,.7472;1.8903,-2.0184,2.0622;-1.4812,-1.3495,-1.2243;.2869,1.1687,.0628;-2.692,4.9113,-1.464;-3.8816,3.5226,-.1834;-.591,-1.399,.8406;-.1895,-3.8069,-1.8403;-1.8823,1.7417,-.0411;1.5863,-2.1716,-1.3943;.3295,-2.8914,-.8453;2.8463,-2.2896,-.538;-.6783,-1.8249,-.4272;-1.2841,-.2091,1.2656;4.5511,-1.4357,1.628;-.891,.9549,.3614;-.9177,.1251,2.705;-1.6887,2.8604,-.9331;-1.514,2.4089,-2.3854;-2.8791,3.7859,-.7983;1.8148,-2.6248,-2.3605;1.3822,-1.1185,-1.6054;.6078,-3.4842,.0301;3.6957,-1.8983,-1.1051;3.0702,-3.341,-.3344;-2.3648,-.367,1.2037;.1728,-1.7452,1.424;4.6283,-.9065,2.5783;5.2207,-.9654,.9085;4.8764,-2.4646,1.7829;-.5291,-3.2816,-2.6384;-.9949,-4.2966,-1.4679;.1502,.3161,2.8136;-1.4586,1.0096,3.0394;-1.1869,-.7004,3.364;-.7987,3.4132,-.6208;-2.8313,1.4689,.1727;1.6826,.4131,.5141;-2.4056,1.8943,-2.7447;-1.3124,3.2554,-3.0399;-.6702,1.7251,-2.4617;-3.4766,5.4784,-1.397; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 2.1200 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2532 GEPOL Volume 2098.5774 GEPOL Surface-area 1215.9068 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1389.73550836 2078.16918949 -3467.90469785 -6038.76517406 2570.86047621 -0.05321048 -2774.17785918 1384.44235082 2.00382331 85.999858175971 85.999858175971 171.999716351943 -114.434398989624 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -2101.6382 -524.9075 -523.6110 -523.4384 -523.0198 -522.5443 -522.1575 -393.4575 -392.9067 -391.8181 -283.7177 -282.8508 -282.3217 -281.3214 -281.0449 -280.5474 -279.7608 -279.7292 -279.4958 -279.4713 -279.4668 -183.0320 -132.7820 -132.7324 -132.7119 -33.9097 -32.1972 -31.6219 -31.3791 -31.3038 -29.2503 -28.9351 -28.4602 -27.4307 -24.9885 -24.5490 -24.0274 -23.0626 -21.8590 -21.6361 -21.0470 -20.2798 -19.4843 -19.2507 -18.7067 -18.5911 -17.6461 -17.0025 -16.8540 -16.5159 -16.3257 -16.2046 -16.0713 -15.7065 -15.4212 -15.2922 -14.9766 -14.8038 -14.6989 -14.5289 -14.3088 -14.1202 -13.9377 -13.6977 -13.6188 -13.3322 -13.3034 -13.1724 -13.0485 -12.9018 -12.8091 -12.6496 -12.5163 -12.3159 -12.1889 -11.9106 -11.7685 -11.4274 -10.8159 -10.7122 -10.4770 -10.3339 -10.1665 -9.9279 -9.6576 -9.2264 2.1024 2.3345 2.7195 3.0943 3.4550 3.6112 3.7934 4.0144 4.1752 4.2285 4.3500 4.5606 4.6321 4.8905 4.9241 5.1612 5.3460 5.4308 5.6060 5.6564 5.7736 5.8244 5.8907 6.0734 6.2442 6.3235 6.4915 6.5454 6.6236 6.7910 6.9797 7.0090 7.0733 7.2927 7.5836 7.6402 8.0658 8.1906 8.2865 8.3244 8.3824 8.4675 8.7902 8.8138 8.8884 9.0731 9.1167 9.2387 9.3855 9.5348 9.8964 10.0373 10.1441 10.3018 10.4760 10.6062 10.7514 10.8702 11.1821 11.3741 11.4789 11.5425 11.7156 11.8847 11.9723 12.0200 12.1379 12.1840 12.3309 12.4312 12.6567 12.7539 12.8058 12.9282 13.0846 13.1151 13.3223 13.4238 13.4486 13.6893 13.8565 13.9400 13.9829 14.1272 14.1947 14.2449 14.4303 14.4936 14.5472 14.6055 14.7516 14.8086 14.9461 14.9893 15.1802 15.2366 15.3407 15.4424 15.6270 15.7572 15.7976 15.9601 16.1030 16.1748 16.3187 16.3403 16.5166 16.6231 16.8735 17.0107 17.0541 17.2626 17.3284 17.4776 17.6359 17.7952 17.9507 18.0940 18.1858 18.4168 18.6539 18.7479 19.0296 19.0515 19.2479 19.4478 19.6200 19.7919 20.0246 20.1498 20.2760 20.6484 20.8746 21.0777 21.2121 21.3913 21.4823 21.8602 21.9326 22.2097 22.3455 22.4664 22.6831 22.8989 22.9496 23.2164 23.3332 23.5089 23.7647 23.9429 24.1540 24.1904 24.5144 24.6917 24.7546 25.0289 25.1650 25.3222 25.4029 25.6756 25.8837 25.9429 25.9872 26.2204 26.5305 26.5974 26.7372 26.9776 27.0373 27.1742 27.3830 27.5398 27.6290 28.1179 28.2487 28.4350 28.5538 28.6345 28.7406 28.7901 29.0501 29.1997 29.3075 29.4867 29.8017 29.9162 29.9718 30.1440 30.2584 30.4275 30.4778 30.7775 30.9344 31.0612 31.3274 31.3991 31.5556 31.9304 32.0796 32.2539 32.4873 32.6452 32.6749 32.7662 33.0855 33.1692 33.4170 33.6685 33.7262 33.8677 34.0717 34.1910 34.3805 34.6909 34.7663 35.2387 35.3823 35.5063 35.6051 35.7155 35.9477 36.0124 36.0907 36.3295 36.3441 36.5407 36.9200 37.1547 37.2702 37.5007 37.6417 37.7995 38.0222 38.0469 38.1551 38.3960 38.4824 38.6257 38.8739 39.1774 39.3100 39.5735 39.5850 39.8251 39.9882 40.2826 40.3926 40.6148 40.7055 40.9529 41.0949 41.1781 41.2834 41.5504 41.6690 41.8126 41.8588 42.0624 42.2292 42.3080 42.4416 42.5260 42.5878 42.8744 43.0528 43.1884 43.3149 43.4401 43.4673 43.7390 43.9451 44.1554 44.2344 44.3522 44.5209 44.6262 44.7875 45.1183 45.2974 45.4868 45.7839 46.0177 46.0531 46.1702 46.2169 46.4788 46.7629 46.8338 46.9633 47.1846 47.4706 47.6186 47.8049 47.8779 48.1277 48.5425 48.6343 48.8820 49.1168 49.4456 49.7783 49.8921 50.1630 50.5733 51.0053 51.1200 51.4596 51.8162 51.8906 51.9426 52.2010 52.4913 52.6736 52.9550 53.3826 53.6886 53.7993 53.9867 54.1810 54.5858 54.8071 55.0811 55.3472 55.5291 55.5934 55.8680 56.0107 56.5751 56.7118 56.9392 57.3870 57.4022 57.6762 57.9185 58.1906 58.2667 58.5124 58.7800 58.9942 59.2208 59.7069 59.8920 60.2211 60.3598 60.9128 60.9600 61.4267 61.5658 61.6528 61.9279 62.1603 62.3863 62.6932 63.0332 63.1602 63.7402 64.4003 64.5469 64.6073 65.0940 65.2304 65.5542 65.6717 66.0055 66.3847 66.5277 66.9478 67.4676 67.4972 67.5778 68.4113 68.5777 69.2025 69.2647 69.4246 69.7906 70.0279 70.3270 71.0281 71.0987 71.3603 71.5347 71.6674 71.7847 72.4023 72.5652 72.8326 72.9558 73.4756 73.6510 73.7440 74.0718 74.2650 74.5601 74.7130 75.2876 75.3883 75.9139 76.2585 76.2937 76.7333 76.7833 76.8985 77.1105 77.1686 77.4590 77.6933 78.2677 78.3751 78.4302 78.6296 78.8341 78.9422 79.0788 79.2613 79.5513 79.7116 79.7487 80.1040 80.2215 80.4793 80.6811 81.0829 81.2826 81.4879 81.5728 81.7786 82.1433 82.3893 82.4834 82.7149 82.8145 82.9212 83.0711 83.3424 83.3526 83.5178 83.6175 83.9909 84.1676 84.2747 84.3924 84.5940 84.7807 84.9242 85.0947 85.2724 85.4394 85.6408 85.8929 86.0836 86.1459 86.4584 86.7278 86.7754 86.9289 87.2033 87.3828 87.5639 87.7814 87.8779 88.0379 88.1255 88.2155 88.4288 88.6362 88.7950 88.9088 88.9745 89.1202 89.4032 89.4875 89.6145 89.8524 90.0747 90.2543 90.2719 90.4831 90.6544 90.7617 91.0417 91.1672 91.2389 91.5112 91.7525 91.9562 92.0554 92.2045 92.4215 92.6615 93.0090 93.2144 93.3227 93.5152 93.5393 93.6821 93.8500 93.9835 94.1684 94.2754 94.4424 94.6221 94.7724 94.9779 95.2612 95.4086 95.4747 95.8359 96.1149 96.2457 96.3882 96.4991 96.7089 96.8782 97.1487 97.2094 97.4664 97.7891 97.8757 98.0008 98.1027 98.1536 98.4134 98.4943 98.6377 98.8557 99.0038 99.1787 99.4571 99.4912 99.7567 99.8884 100.2524 100.4364 100.5637 100.6817 100.7617 101.0566 101.0875 101.2631 101.4082 101.6336 101.7062 102.0418 102.2825 102.4486 102.6808 102.8709 103.0352 103.1902 103.3255 103.9575 104.0770 104.1462 104.4018 104.7186 104.9133 105.0668 105.1894 105.4317 105.5262 105.9018 106.1201 106.2668 106.6154 106.8131 107.1229 107.2587 107.3846 107.7203 107.8495 108.2482 108.3614 108.5257 108.7756 108.9949 109.1601 109.3049 109.3984 109.6845 110.0504 110.2044 110.2869 110.5386 110.7841 110.9689 111.0391 111.3608 111.4345 111.5618 111.7373 111.9049 112.0707 112.3380 112.3613 112.6440 112.8428 113.0547 113.2849 113.3416 113.6230 113.7667 113.8329 113.9004 114.0479 114.2812 114.3658 114.5514 114.6857 114.7103 114.9781 115.1651 115.4163 115.4879 115.7113 115.9492 115.9666 116.3073 116.4223 116.5014 116.7258 116.8716 117.0303 117.1255 117.4277 117.5746 117.6793 117.9927 118.1915 118.7843 118.8551 118.9795 119.0816 119.4404 119.4791 119.6427 119.8650 119.9226 120.0937 120.5499 120.8417 120.9993 121.2681 121.6093 122.1591 122.2743 122.3256 122.8194 123.0005 123.1084 123.4141 123.6525 124.2424 124.4325 124.9270 125.0368 125.4059 126.0648 126.2976 126.4880 126.5173 126.8000 127.0466 127.3187 127.7193 127.8251 128.1215 128.2634 128.5110 129.1367 129.4940 129.6954 129.7806 130.0803 130.5018 130.6785 131.2535 131.5320 131.8024 131.9212 131.9246 132.6187 133.0967 133.4408 133.7373 134.0724 134.3059 134.4505 135.0398 135.2468 135.3771 135.6507 135.8189 136.2483 136.4379 136.8241 137.1304 137.2709 137.4338 137.9755 138.0672 138.3034 138.9614 139.0927 139.1563 139.3604 140.1020 140.3982 140.8391 140.9899 141.0149 141.1895 141.3094 141.7394 141.7672 142.0260 142.4898 142.6919 142.7225 142.9379 143.1913 143.6565 143.9387 144.0123 144.0773 144.2115 144.5346 144.6456 144.9606 145.1417 145.2265 145.4687 145.6727 145.9163 146.1638 146.3758 146.5577 146.9461 147.0385 147.3122 147.6087 147.8682 148.0275 148.4285 148.4901 148.7643 148.9265 148.9999 149.3024 149.4401 149.6259 149.9360 150.0049 150.0832 150.1744 150.6414 150.8513 151.2840 151.3547 151.5420 151.8512 152.1230 152.3352 152.6857 152.8332 153.0600 153.4078 153.5349 153.9246 154.3733 154.4962 154.9250 155.2768 155.4885 155.7579 155.8471 155.9091 156.0812 156.4352 156.6342 156.9894 157.3593 157.6097 157.7871 158.0644 158.3284 158.4225 158.4785 158.8762 159.0736 159.7863 160.5118 161.1422 161.5006 161.9620 164.3406 165.2782 165.7350 165.9327 166.1040 166.6714 167.0411 167.4603 168.4803 168.7128 170.0328 170.3795 170.8879 171.7914 172.1242 172.8147 174.9911 175.4672 175.8193 176.4794 177.0560 177.6207 177.8693 177.9886 178.5890 178.8176 178.9288 179.5121 179.8627 180.7244 180.7335 181.1930 181.4636 181.6615 182.5186 182.9324 183.4065 183.8920 184.1222 184.5687 185.6231 185.7895 187.1322 188.3088 189.0482 189.2812 189.5460 189.6299 190.2407 190.6345 191.7438 192.1306 192.8361 193.2705 194.9607 196.0293 196.6414 197.5662 199.4489 200.8231 201.4038 204.9515 205.6945 207.4809 210.6113 219.4994 223.2764 236.6703 459.7665 631.5816 632.8065 633.7130 637.0986 639.9837 640.3477 644.0781 644.5320 645.3053 647.2420 648.2727 893.3968 902.8850 904.1865 1196.3280 1197.3663 1199.0489 1199.5611 1201.3661 1205.6569 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 39 40 41 42 P O O O O O O N N N 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 H H H H H H H 0.760694 -0.464795 -0.693258 -0.533131 -0.536466 -0.290574 -0.433275 -0.256502 -0.394389 -0.146014 -0.168022 0.186244 -0.193349 0.227933 0.101023 -0.321462 0.347969 -0.287195 0.109244 -0.282227 0.398604 0.089468 0.094197 0.087971 0.116786 0.108668 0.096357 0.216025 0.123023 0.119041 0.119324 0.138146 0.138800 0.094699 0.104511 0.114134 0.095710 0.172801 0.269687 0.105045 0.105792 0.097929 0.260834 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 P O O O O O O N N N 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 H H H H H H H 14.2393 8.4648 8.6933 8.5331 8.5365 8.2906 8.4333 7.2565 7.3944 7.1460 6.1680 5.8138 6.1933 5.7721 5.8990 6.3215 5.6520 6.2872 5.8908 6.2822 5.6014 0.9105 0.9058 0.9120 0.8832 0.8913 0.9036 0.7840 0.8770 0.8810 0.8807 0.8619 0.8612 0.9053 0.8955 0.8859 0.9043 0.8272 0.7303 0.8950 0.8942 0.9021 0.7392 15.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7607 -0.4648 -0.6933 -0.5331 -0.5365 -0.2906 -0.4333 -0.2565 -0.3944 -0.1460 -0.1680 0.1862 -0.1933 0.2279 0.1010 -0.3215 0.3480 -0.2872 0.1092 -0.2822 0.3986 0.0895 0.0942 0.0880 0.1168 0.1087 0.0964 0.2160 0.1230 0.1190 0.1193 0.1381 0.1388 0.0947 0.1045 0.1141 0.0957 0.1728 0.2697 0.1050 0.1058 0.0979 0.2608 5.0244 2.0614 1.8673 1.9840 1.9679 2.2089 2.0590 3.1515 3.0708 3.2991 3.8613 3.7373 3.8418 4.3140 3.9154 3.9115 4.0011 3.9418 3.8206 3.9172 4.2427 1.0261 1.0211 1.0373 1.0095 1.0149 1.0200 1.0465 1.0160 1.0078 1.0058 1.0356 1.0207 1.0167 1.0107 1.0028 1.0346 1.0314 1.0752 1.0035 1.0165 1.0136 0.9920 5.0244 2.0614 1.8673 1.9840 1.9679 2.2089 2.0590 3.1515 3.0708 3.2991 3.8613 3.7373 3.8418 4.3140 3.9154 3.9115 4.0011 3.9418 3.8206 3.9172 4.2427 1.0261 1.0211 1.0373 1.0095 1.0149 1.0200 1.0465 1.0160 1.0078 1.0058 1.0356 1.0207 1.0167 1.0107 1.0028 1.0346 1.0314 1.0752 1.0035 1.0165 1.0136 0.9920 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1634 1.7154 0.9386 0.9895 0.8638 1.8682 1.6583 0.1586 1.2617 0.9278 1.9549 1.3072 0.9166 0.9063 0.9992 0.9918 1.0013 1.3619 0.9088 0.9432 0.8652 0.9308 0.9871 0.9956 0.9680 0.9937 0.9699 0.9707 0.9195 0.9555 1.0228 0.9687 0.9652 0.9624 0.9686 0.9876 0.9982 0.9259 0.9594 0.9862 0.9801 0.9878 0.9869 0 1 0 2 0 12 0 15 1 38 3 13 4 16 4 38 5 20 5 42 6 20 7 13 7 14 7 27 8 11 8 31 8 32 9 16 9 18 9 37 10 11 10 12 10 21 10 22 11 13 11 23 12 24 12 25 14 16 14 17 14 26 15 28 15 29 15 30 17 33 17 34 17 35 18 19 18 20 18 36 19 39 19 40 19 41 -0.025161650 -1389.760670014122 6.00114 -5.85386 0.14728 -5.91891 7.16900 1.25009 -2.76848 2.33245 -0.43604 1.33212 3.38597