Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 F N N N 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 H H H H H 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 281.2031031999998 AuxInfo=1/0/N:18,12,22,16,14,13,9,15,7,21,11,10,8,19,20,17,1,6,2,5,3,4/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:42nFNN2N2N2NCCCC3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s8;s9s10;s7;s10;s11;s13;s14s15;s2s3s4;s15;s3s5;s4s5s6;s1s19;s21;s7;s8;s9;s9;s12;s12;s12;s2;s13;s14;s18;s18;s18;s21;s22;s22;s22;s6;s6;s16;/rC:4.6418,.4293,-2.2038;-.1713,-.4146,.8754;1.6568,.2772,-.3464;1.759,-1.5992,1.0915;3.6747,-.9213,-.1303;3.7289,-2.7416,1.2492;-1.3638,1.7316,1.3931;-1.0623,.6027,.3826;-2.7541,2.2394,.9785;-2.4354,.0783,.0453;-3.3997,1.0204,.3841;-.2936,2.8028,1.4599;-2.7838,-1.1299,-.5316;-4.736,.7502,.142;-4.128,-1.4177,-.7757;-5.0886,-.4661,-.4333;1.1123,-.5782,.5296;-4.5328,-2.7388,-1.3617;2.928,.0424,-.621;3.0301,-1.7317,.7296;3.5768,1.0353,-1.5501;4.0753,2.2419,-.7872;-1.4625,1.2602,2.378;-.6048,1.0314,-.5135;-2.6638,3.0289,.2234;-3.3137,2.6645,1.8136;.6694,2.3924,1.7681;-.5583,3.5805,2.1787;-.1542,3.2828,.4888;-.5284,-1.0577,1.5668;-2.0212,-1.8569,-.7914;-5.5042,1.4695,.4006;-4.6479,-3.4974,-.5839;-5.4846,-2.6705,-1.8885;-3.7878,-3.1129,-2.0644;2.8497,1.3386,-2.306;4.529,2.9656,-1.4649;4.811,1.9568,-.0346;3.2457,2.735,-.2818;4.695,-2.8685,1.002;3.3008,-3.3749,1.902;-6.1349,-.6819,-.6175; 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 1298 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 962 ENuc 1775.8104727401 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 5.189e-06 Time for diagonalization 0.395 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.210 sec Total time needed 0.609 sec 9 7 7 7 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 1 1 1 1 1 281.2031031999998 AuxInfo=1/0/N:18,12,22,16,14,13,9,15,7,21,11,10,8,19,20,17,1,6,2,5,3,4/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:42nFNN2N2N2NCCCC3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s8;s9s10;s7;s10;s11;s13;s14s15;s2s3s4;s15;s3s5;s4s5s6;s1s19;s21;s7;s8;s9;s9;s12;s12;s12;s2;s13;s14;s18;s18;s18;s21;s22;s22;s22;s6;s6;s16;/rC:4.6418,.4293,-2.2038;-.1713,-.4146,.8754;1.6568,.2772,-.3464;1.759,-1.5992,1.0915;3.6747,-.9213,-.1303;3.7289,-2.7416,1.2492;-1.3638,1.7316,1.3931;-1.0623,.6027,.3826;-2.7541,2.2394,.9785;-2.4354,.0783,.0453;-3.3997,1.0204,.3841;-.2936,2.8028,1.4599;-2.7838,-1.1299,-.5316;-4.736,.7502,.142;-4.128,-1.4177,-.7757;-5.0886,-.4661,-.4333;1.1123,-.5782,.5296;-4.5328,-2.7388,-1.3617;2.928,.0424,-.621;3.0301,-1.7317,.7296;3.5768,1.0353,-1.5501;4.0753,2.2419,-.7872;-1.4625,1.2602,2.378;-.6048,1.0314,-.5135;-2.6638,3.0289,.2234;-3.3137,2.6645,1.8136;.6694,2.3924,1.7681;-.5583,3.5805,2.1787;-.1542,3.2828,.4888;-.5284,-1.0577,1.5668;-2.0212,-1.8569,-.7914;-5.5042,1.4695,.4006;-4.6479,-3.4974,-.5839;-5.4846,-2.6705,-1.8885;-3.7878,-3.1129,-2.0644;2.8497,1.3386,-2.306;4.529,2.9656,-1.4649;4.811,1.9568,-.0346;3.2457,2.735,-.2818;4.695,-2.8685,1.002;3.3008,-3.3749,1.902;-6.1349,-.6819,-.6175; 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" 281.2031031999998 AuxInfo=1/0/N:18,12,22,16,14,13,9,15,7,21,11,10,8,19,20,17,1,6,2,5,3,4/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:42nFNN2N2N2NCCCC3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s8;s9s10;s7;s10;s11;s13;s14s15;s2s3s4;s15;s3s5;s4s5s6;s1s19;s21;s7;s8;s9;s9;s12;s12;s12;s2;s13;s14;s18;s18;s18;s21;s22;s22;s22;s6;s6;s16;/rC:4.6418,.4293,-2.2038;-.1713,-.4146,.8754;1.6568,.2772,-.3464;1.759,-1.5992,1.0915;3.6747,-.9213,-.1303;3.7289,-2.7416,1.2492;-1.3638,1.7316,1.3931;-1.0623,.6027,.3826;-2.7541,2.2394,.9785;-2.4354,.0783,.0453;-3.3997,1.0204,.3841;-.2936,2.8028,1.4599;-2.7838,-1.1299,-.5316;-4.736,.7502,.142;-4.128,-1.4177,-.7757;-5.0886,-.4661,-.4333;1.1123,-.5782,.5296;-4.5328,-2.7388,-1.3617;2.928,.0424,-.621;3.0301,-1.7317,.7296;3.5768,1.0353,-1.5501;4.0753,2.2419,-.7872;-1.4625,1.2602,2.378;-.6048,1.0314,-.5135;-2.6638,3.0289,.2234;-3.3137,2.6645,1.8136;.6694,2.3924,1.7681;-.5583,3.5805,2.1787;-.1542,3.2828,.4888;-.5284,-1.0577,1.5668;-2.0212,-1.8569,-.7914;-5.5042,1.4695,.4006;-4.6479,-3.4974,-.5839;-5.4846,-2.6705,-1.8885;-3.7878,-3.1129,-2.0644;2.8497,1.3386,-2.306;4.529,2.9656,-1.4649;4.811,1.9568,-.0346;3.2457,2.735,-.2818;4.695,-2.8685,1.002;3.3008,-3.3749,1.902;-6.1349,-.6819,-.6175; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F N C H 1.7300 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 2420 GEPOL Volume 2124.2140 GEPOL Surface-area 1213.2027 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -995.54507034 1775.81047274 -2771.35554308 -4882.26294558 2110.90740250 -0.02812108 -1986.76653188 991.22146154 2.00436190 80.000200215009 80.000200215009 160.000400430018 -96.220185242496 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -673.9938 -393.0298 -392.8160 -392.0802 -392.0657 -392.0565 -282.7155 -282.6806 -281.8709 -281.8112 -280.6235 -279.8644 -279.6604 -279.6337 -279.6333 -279.5737 -279.5318 -279.4973 -279.4337 -279.3774 -279.2314 -279.0687 -35.7029 -31.4689 -29.5803 -28.6366 -27.4462 -26.7958 -26.5366 -25.5284 -24.3092 -23.9314 -23.5845 -22.4168 -22.0267 -21.6545 -20.7334 -20.5391 -19.7653 -19.2790 -18.9226 -18.4672 -18.1367 -17.8694 -16.8253 -16.6311 -16.1162 -15.9832 -15.7657 -15.6284 -15.3705 -15.2025 -15.0615 -14.8712 -14.3260 -14.0895 -14.0395 -13.6852 -13.6004 -13.4772 -13.3655 -13.2688 -13.1307 -13.0747 -12.7667 -12.3813 -12.2161 -12.0713 -11.9244 -11.7588 -11.5255 -11.3299 -11.2399 -11.1378 -10.0163 -9.8364 -9.3626 -9.2106 -8.7900 -8.5059 1.4630 1.6689 1.9500 2.2528 3.1501 3.6203 3.6761 3.8628 4.0387 4.3275 4.3661 4.5943 4.7361 4.8278 4.9055 5.0803 5.2034 5.3420 5.4499 5.5245 5.6590 5.7311 6.0116 6.1610 6.1909 6.3201 6.3921 6.4557 6.6736 6.7714 6.9328 7.2231 7.3017 7.3435 7.4286 7.5702 7.7435 7.8698 8.1297 8.2976 8.3983 8.4232 8.5423 8.6195 8.7269 8.8899 8.9729 9.1524 9.3452 9.4021 9.5878 9.7293 9.8122 9.9091 9.9952 10.1781 10.4555 10.5465 10.6090 10.8592 10.9276 11.1478 11.2610 11.4250 11.5766 11.6829 11.7476 11.8148 12.0233 12.1477 12.2030 12.2598 12.4732 12.5759 12.7233 12.8174 12.8812 13.0310 13.1512 13.2659 13.3644 13.4150 13.6278 13.6971 13.8159 13.9354 13.9961 14.0608 14.2152 14.3146 14.4480 14.4957 14.5881 14.5992 14.6855 14.7698 14.8839 14.9542 15.2068 15.2837 15.4131 15.4764 15.4837 15.5730 15.7063 15.7449 15.8325 15.8643 16.0933 16.2360 16.3764 16.5070 16.7696 16.8065 16.8360 17.0625 17.2444 17.6078 17.6530 17.7922 17.8986 18.0113 18.1887 18.2783 18.6420 18.8934 19.0812 19.1175 19.2410 19.6068 19.6492 19.7347 19.8743 20.1065 20.2180 20.3048 20.4870 20.6363 20.7656 20.8097 20.9790 21.0735 21.2889 21.5231 21.5814 21.9225 21.9979 22.1875 22.4072 22.4385 22.5380 22.9555 22.9990 23.1637 23.2941 23.4175 23.7639 23.9599 24.1879 24.2799 24.6180 24.8635 24.8932 25.0097 25.1178 25.2152 25.4819 25.5757 25.9886 26.0543 26.1980 26.3692 26.5294 26.6314 26.7938 26.8401 27.0220 27.2824 27.3823 27.6603 27.7437 27.7961 28.0537 28.2079 28.2837 28.4064 28.5474 28.6425 28.6784 28.8324 29.0979 29.3191 29.5630 29.6857 29.7688 30.0045 30.1727 30.3180 30.3469 30.8947 30.9191 31.2710 31.3182 31.5378 31.6509 31.8729 31.9249 32.2576 32.3169 32.5472 32.7004 33.1089 33.2732 33.3085 33.4352 33.6386 33.7010 34.1451 34.2291 34.3182 34.3510 34.6817 34.9035 34.9971 35.0741 35.4767 35.7296 35.8533 35.9308 36.1510 36.4663 36.5807 36.7182 36.7817 36.9571 37.1501 37.2468 37.2933 37.5915 37.9154 38.0607 38.2017 38.3553 38.6116 38.6609 38.9160 38.9626 39.1622 39.3020 39.4572 39.7575 39.7688 40.0300 40.2046 40.2682 40.4038 40.4612 40.6519 40.8978 41.1075 41.1587 41.2924 41.3886 41.5125 41.5997 41.6898 41.8223 41.8986 42.2203 42.4266 42.4669 42.4952 42.8201 42.9435 43.1127 43.2515 43.4538 43.5412 43.5592 43.6796 43.7848 44.0447 44.1611 44.3003 44.6697 44.7627 45.0294 45.0509 45.2654 45.3849 45.4635 45.7677 45.8627 45.9157 46.1127 46.2835 46.4758 46.6631 46.7939 46.9496 47.1101 47.2282 47.3841 47.4797 47.5768 47.7593 48.0013 48.3744 48.4858 48.6131 48.7430 48.9297 49.3149 49.5913 49.8228 50.1473 50.4650 50.8015 50.8540 51.1625 51.2109 51.4945 51.7537 51.8910 52.1660 52.2961 52.4028 52.8364 53.3647 53.5500 53.9693 54.6420 54.8292 54.9748 55.4939 55.8668 56.0823 56.6445 56.9128 57.2668 57.6167 57.8217 58.0215 58.3347 58.4805 58.6842 59.0423 59.2186 59.6568 59.8616 59.9458 60.2569 60.8580 60.9017 61.3721 61.6260 62.0193 62.1082 62.2424 62.5619 62.6316 62.9352 63.1742 63.5440 63.7983 63.9638 64.1434 64.1959 64.4237 65.0181 65.2246 65.2594 65.4004 66.1887 66.6129 66.8121 67.0471 67.3254 67.6322 68.0521 68.3108 68.4073 68.6496 69.0006 69.1754 69.6639 69.8233 70.4165 70.8989 71.1122 71.2676 71.4948 71.9457 72.2559 72.4567 72.8707 72.9779 73.4847 73.5054 73.7909 74.1078 74.1569 74.5208 74.7004 75.0412 75.4020 75.4508 75.6930 75.9773 76.2893 76.5866 76.9747 77.0434 77.2530 77.4567 77.5580 77.8146 78.0931 78.3133 78.4865 78.5972 78.7712 79.0362 79.2021 79.3587 79.5586 79.5771 79.7856 79.9611 80.0783 80.3165 80.4691 80.6772 80.9589 81.0068 81.1041 81.3931 81.7614 81.9574 82.0987 82.1910 82.3784 82.4613 82.7143 82.8554 82.9513 83.1036 83.2652 83.4351 83.7818 83.9598 84.1074 84.1562 84.2412 84.3431 84.4006 84.6806 84.7839 84.9265 85.0627 85.1410 85.1940 85.4521 85.6118 85.8026 85.9164 86.0821 86.1485 86.2574 86.3189 86.3661 86.4520 86.7710 86.8988 87.1646 87.3351 87.7117 87.7790 87.9020 87.9497 88.0495 88.0822 88.4108 88.4607 88.6368 88.7550 88.9571 89.2158 89.3488 89.4718 89.6110 89.8406 89.9774 90.3747 90.5008 90.6264 90.8920 90.9788 91.0666 91.2780 91.4503 91.8059 91.8328 92.0724 92.1543 92.4009 92.6451 92.7411 92.8203 93.0381 93.2070 93.2582 93.5865 93.6829 93.9342 94.1136 94.2433 94.3613 94.4448 94.5430 94.7381 94.8087 94.8984 95.0483 95.2348 95.5539 95.7470 95.8420 96.1529 96.2104 96.2926 96.4921 96.7939 96.9411 97.1111 97.3318 97.4805 97.6598 97.8322 97.9714 98.1621 98.3395 98.4706 98.6490 98.7549 98.9622 99.1032 99.1311 99.4314 99.6008 99.6255 99.7765 99.9654 100.1458 100.2796 100.4365 100.6415 100.8529 101.0353 101.3606 101.5201 101.5272 101.7093 101.9374 102.1363 102.2550 102.3813 102.4636 103.0418 103.1266 103.4829 103.5808 103.8499 104.2955 104.3255 104.4757 104.7092 104.9641 105.0615 105.1950 105.5215 105.7460 105.8042 105.9252 105.9404 106.2213 106.4409 106.6244 106.6936 106.8690 107.1714 107.5458 107.6385 107.8965 108.0056 108.2882 108.3306 108.5144 108.5599 108.6578 108.7744 109.1219 109.2363 109.3779 109.5278 109.5860 109.8238 109.9795 110.3245 110.4583 110.6670 110.7285 110.8573 111.0135 111.2837 111.4227 111.5221 111.7383 111.8543 112.0240 112.1415 112.1827 112.3847 112.5159 112.6964 112.9243 113.0319 113.1186 113.4096 113.5063 113.5813 114.0085 114.1265 114.3850 114.4686 114.5710 114.8025 114.9317 115.1267 115.2801 115.3653 115.5919 115.7888 115.9054 116.0235 116.1516 116.4281 116.7533 116.8347 116.9470 117.2407 117.6156 117.7091 117.7894 118.3535 118.4699 118.5447 118.7059 119.0590 119.3676 119.5859 119.7383 119.9350 120.0665 120.2575 120.5695 120.6973 120.8966 121.0716 121.2922 121.3732 121.6316 121.7847 121.9890 122.4772 122.6678 122.7520 122.9513 123.2031 123.4965 123.6487 123.9268 124.1353 124.2465 124.4659 124.8627 125.2454 125.5574 125.6605 125.9930 126.2308 126.4899 126.6988 126.9367 127.3792 127.5374 127.8395 127.9381 128.5119 128.7721 129.0297 129.5218 129.6132 129.9515 130.1816 130.2399 130.7128 130.8126 131.0938 131.2909 131.3559 131.6580 131.8343 132.0730 132.3827 132.4806 132.7906 133.0016 133.1325 133.3693 133.5717 133.8102 134.0163 134.2156 134.5217 134.7213 134.9526 135.1831 135.5562 135.7096 135.8801 136.1563 136.5474 136.6106 136.7069 137.2575 137.4734 137.6820 138.4954 138.5606 138.8302 139.0702 139.4487 139.6038 139.7449 140.0487 140.4460 140.6469 140.7887 141.1735 141.1999 141.4517 141.7327 142.1734 142.3008 142.5810 142.6806 142.7904 142.9072 143.5072 143.5336 144.2451 144.4837 144.6044 144.8395 145.1744 145.3672 145.4259 145.7277 146.0864 146.2041 146.3395 146.4972 146.7769 146.9452 147.0160 147.1578 147.4894 147.6673 148.1943 148.3977 148.8583 149.0547 149.2759 149.2917 149.5951 149.9818 150.0773 150.2205 150.3229 150.5528 151.0629 151.3736 151.7779 151.7829 152.0663 152.2466 152.4658 152.6959 152.8173 153.2057 153.5195 153.6702 153.8698 154.2740 154.7369 155.1691 155.3791 155.6071 155.7568 155.9634 156.5571 156.8041 157.2581 157.3580 157.5663 157.6267 157.8044 158.1098 158.2762 158.6229 158.9088 159.0453 159.6831 159.8178 160.0365 160.5558 160.7336 161.0574 162.2223 163.2758 163.8776 164.3731 164.8309 166.1185 167.5248 167.6202 168.5784 169.7369 172.2313 175.8719 176.6653 178.7315 180.9311 183.4294 185.7932 189.0746 190.5044 190.9801 193.2779 193.9256 195.0486 201.2880 201.5123 203.3413 232.0703 233.6691 244.8376 245.3203 248.4549 617.2048 628.1996 630.8896 633.8039 635.5264 636.7222 638.8996 639.3245 639.9547 641.2053 642.2255 644.4284 646.9923 647.0888 648.3319 660.2318 885.1647 886.1530 893.1607 903.5308 910.7074 1563.2599 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 F N N N 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 H H H H H -0.261019 -0.198424 -0.443469 -0.443999 -0.409346 -0.250389 0.045376 0.205392 -0.083978 -0.091299 -0.075982 -0.321888 -0.220673 -0.179638 -0.012514 -0.136262 0.405077 -0.222078 0.236934 0.354437 0.182313 -0.270504 0.055575 0.086013 0.079772 0.087431 0.087543 0.098975 0.079802 0.161535 0.130169 0.141874 0.102468 0.093516 0.095763 0.079370 0.102183 0.097157 0.093204 0.191661 0.190127 0.137796 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 F N N N 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 H H H H H 9.2610 7.1984 7.4435 7.4440 7.4093 7.2504 5.9546 5.7946 6.0840 6.0913 6.0760 6.3219 6.2207 6.1796 6.0125 6.1363 5.5949 6.2221 5.7631 5.6456 5.8177 6.2705 0.9444 0.9140 0.9202 0.9126 0.9125 0.9010 0.9202 0.8385 0.8698 0.8581 0.8975 0.9065 0.9042 0.9206 0.8978 0.9028 0.9068 0.8083 0.8099 0.8622 9.0000 7.0000 7.0000 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 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 -0.2610 -0.1984 -0.4435 -0.4440 -0.4093 -0.2504 0.0454 0.2054 -0.0840 -0.0913 -0.0760 -0.3219 -0.2207 -0.1796 -0.0125 -0.1363 0.4051 -0.2221 0.2369 0.3544 0.1823 -0.2705 0.0556 0.0860 0.0798 0.0874 0.0875 0.0990 0.0798 0.1615 0.1302 0.1419 0.1025 0.0935 0.0958 0.0794 0.1022 0.0972 0.0932 0.1917 0.1901 0.1378 0.9995 3.2054 2.9592 2.9830 3.0006 3.2064 3.8949 3.7168 3.9328 3.7675 3.7897 3.9612 4.0017 3.9492 3.7638 3.8838 4.1956 3.9082 4.0398 4.3376 4.0017 3.9068 1.0271 1.0439 1.0070 1.0101 1.0055 1.0027 1.0031 1.0315 1.0172 1.0019 0.9924 1.0021 1.0002 1.0077 1.0069 1.0115 1.0128 1.0104 1.0109 0.9995 0.9995 3.2054 2.9592 2.9830 3.0006 3.2064 3.8949 3.7168 3.9328 3.7675 3.7897 3.9612 4.0017 3.9492 3.7638 3.8838 4.1956 3.9082 4.0398 4.3376 4.0017 3.9068 1.0271 1.0439 1.0070 1.0101 1.0055 1.0027 1.0031 1.0315 1.0172 1.0019 0.9924 1.0021 1.0002 1.0077 1.0069 1.0115 1.0128 1.0104 1.0109 0.9995 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0131 0.8864 1.2907 0.9611 1.3132 1.5000 1.4477 1.4877 1.5242 1.3856 1.2953 0.9543 0.9555 0.9649 0.9637 0.9137 1.0109 0.9478 0.9622 0.9709 0.9881 0.9930 1.3759 1.4234 1.3909 0.9958 0.9962 0.9960 1.4300 0.9652 1.4441 0.9891 1.3723 0.9505 0.9918 0.9733 0.9967 0.9963 0.9142 0.9678 1.0219 0.9921 0.9782 0.9741 0 20 1 7 1 16 1 29 2 16 2 18 3 16 3 19 4 18 4 19 5 19 5 39 5 40 6 7 6 8 6 11 6 22 7 9 7 23 8 10 8 24 8 25 9 10 9 12 10 13 11 26 11 27 11 28 12 14 12 30 13 15 13 31 14 15 14 17 15 41 17 32 17 33 17 34 18 20 20 21 20 35 21 36 21 37 21 38 -0.018564006 -995.563634347817 -16.81172 15.73833 -1.07339 7.92214 -8.03800 -0.11586 5.06475 -3.83086 1.23390 1.63954 4.16738