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 39 40 41 42 S F F F F F 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 H H 1 2 2 2 2 2 3 3 4 4 5 5 5 5 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 6 6 6 379.24041599999975 AuxInfo=1/0/N:17,18,26,22,21,11,12,13,15,14,20,16,25,19,24,23,5,6,2,3,4,10,9,8,7,1/E:(1,2)(17,18)(19,20,21)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,22.2,23.2,24.1/rA:43nSFFFFFOO1N2N2CCC3C3C3C3CCC3C3CCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s13;s13;s9s14;s12;s12;s1s10s14;s9s15;s1;s10s21;s2s3s4s16;s7s8s15;s5s6s20;s7;s11;s11;s12;s17;s17;s17;s18;s18;s18;s21;s21;s22;s22;s25;s26;s26;s26;/rC:3.0443,-.6741,-1.3181;1.517,3.633,.2391;2.9419,2.0402,.3918;2.0668,2.5248,-1.5165;-3.7605,1.6451,1.1134;-3.4568,1.9915,-1.02;-3.5563,-.9118,-.3022;-3.0667,-1.2624,1.8522;-.5133,2.0446,.0399;2.7351,-.9915,1.258;-.1729,-2.1798,.6958;.1106,-2.9825,-.5862;-.3016,-.6982,.4788;.8367,.0909,.2386;-1.5406,-.0542,.4733;.666,1.4557,.0386;-1.0221,-2.8705,-1.5968;.3686,-4.4362,-.212;2.1827,-.5301,.2254;-1.5923,1.317,.2394;4.5302,-1.1651,-.3915;3.9991,-1.6339,.9681;1.8124,2.4164,-.2089;-2.8008,-.8116,.7693;-2.8709,2.1142,.1987;-4.8165,-1.576,-.1651;.6302,-2.3564,1.4117;-1.0752,-2.5782,1.1585;1.02,-2.5931,-1.0527;-1.9589,-3.2556,-1.1867;-.7933,-3.452,-2.4915;-1.1914,-1.8421,-1.92;.5939,-5.0336,-1.097;-.5027,-4.8819,.2743;1.2143,-4.5294,.4722;5.1903,-.3031,-.2985;5.0574,-1.9537,-.9243;3.8295,-2.7151,.9724;4.7184,-1.4192,1.7581;-2.6833,3.1697,.3964;-4.6855,-2.6135,.1412;-5.2749,-1.5447,-1.1491;-5.4579,-1.0617,.5502; 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 1463 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1055 ENuc 2830.1536417667 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 7.976e-06 Time for diagonalization 0.390 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.185 sec Total time needed 0.579 sec 16 9 9 9 9 9 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 1 1 379.24041599999975 AuxInfo=1/0/N:17,18,26,22,21,11,12,13,15,14,20,16,25,19,24,23,5,6,2,3,4,10,9,8,7,1/E:(1,2)(17,18)(19,20,21)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,22.2,23.2,24.1/rA:43nSFFFFFOO1N2N2CCC3C3C3C3CCC3C3CCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s13;s13;s9s14;s12;s12;s1s10s14;s9s15;s1;s10s21;s2s3s4s16;s7s8s15;s5s6s20;s7;s11;s11;s12;s17;s17;s17;s18;s18;s18;s21;s21;s22;s22;s25;s26;s26;s26;/rC:3.0443,-.6741,-1.3181;1.517,3.633,.2391;2.9419,2.0402,.3918;2.0668,2.5248,-1.5165;-3.7605,1.6451,1.1134;-3.4568,1.9915,-1.02;-3.5563,-.9118,-.3022;-3.0667,-1.2624,1.8522;-.5133,2.0446,.0399;2.7351,-.9915,1.258;-.1729,-2.1798,.6958;.1106,-2.9825,-.5862;-.3016,-.6982,.4788;.8367,.0909,.2386;-1.5406,-.0542,.4733;.666,1.4557,.0386;-1.0221,-2.8705,-1.5968;.3686,-4.4362,-.212;2.1827,-.5301,.2254;-1.5923,1.317,.2394;4.5302,-1.1651,-.3915;3.9991,-1.6339,.9681;1.8124,2.4164,-.2089;-2.8008,-.8116,.7693;-2.8709,2.1142,.1987;-4.8165,-1.576,-.1651;.6302,-2.3564,1.4117;-1.0752,-2.5782,1.1585;1.02,-2.5931,-1.0527;-1.9589,-3.2556,-1.1867;-.7933,-3.452,-2.4915;-1.1914,-1.8421,-1.92;.5939,-5.0336,-1.097;-.5027,-4.8819,.2743;1.2143,-4.5294,.4722;5.1903,-.3031,-.2985;5.0574,-1.9537,-.9243;3.8295,-2.7151,.9724;4.7184,-1.4192,1.7581;-2.6833,3.1697,.3964;-4.6855,-2.6135,.1412;-5.2749,-1.5447,-1.1491;-5.4579,-1.0617,.5502; 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" 379.24041599999975 AuxInfo=1/0/N:17,18,26,22,21,11,12,13,15,14,20,16,25,19,24,23,5,6,2,3,4,10,9,8,7,1/E:(1,2)(17,18)(19,20,21)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,22.2,23.2,24.1/rA:43nSFFFFFOO1N2N2CCC3C3C3C3CCC3C3CCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s13;s13;s9s14;s12;s12;s1s10s14;s9s15;s1;s10s21;s2s3s4s16;s7s8s15;s5s6s20;s7;s11;s11;s12;s17;s17;s17;s18;s18;s18;s21;s21;s22;s22;s25;s26;s26;s26;/rC:3.0443,-.6741,-1.3181;1.517,3.633,.2391;2.9419,2.0402,.3918;2.0668,2.5248,-1.5165;-3.7605,1.6451,1.1134;-3.4568,1.9915,-1.02;-3.5563,-.9118,-.3022;-3.0667,-1.2624,1.8522;-.5133,2.0446,.0399;2.7351,-.9915,1.258;-.1729,-2.1798,.6958;.1106,-2.9825,-.5862;-.3016,-.6982,.4788;.8367,.0909,.2386;-1.5406,-.0542,.4733;.666,1.4557,.0386;-1.0221,-2.8705,-1.5968;.3686,-4.4362,-.212;2.1827,-.5301,.2254;-1.5923,1.317,.2394;4.5302,-1.1651,-.3915;3.9991,-1.6339,.9681;1.8124,2.4164,-.2089;-2.8008,-.8116,.7693;-2.8709,2.1142,.1987;-4.8165,-1.576,-.1651;.6302,-2.3564,1.4117;-1.0752,-2.5782,1.1585;1.02,-2.5931,-1.0527;-1.9589,-3.2556,-1.1867;-.7933,-3.452,-2.4915;-1.1914,-1.8421,-1.92;.5939,-5.0336,-1.097;-.5027,-4.8819,.2743;1.2143,-4.5294,.4722;5.1903,-.3031,-.2985;5.0574,-1.9537,-.9243;3.8295,-2.7151,.9724;4.7184,-1.4192,1.7581;-2.6833,3.1697,.3964;-4.6855,-2.6135,.1412;-5.2749,-1.5447,-1.1491;-5.4579,-1.0617,.5502; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F O N C H 2.4900 1.7300 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 2398 GEPOL Volume 2531.8900 GEPOL Surface-area 1347.8125 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1777.52121029 2830.15364177 -4607.67485206 -8076.45610349 3468.78125143 -0.02614540 -3549.14665896 1771.62544867 2.00332788 102.000165029501 102.000165029501 204.000330059002 -142.211556385224 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.7732 -675.6371 -675.5522 -675.5442 -675.0762 -674.9668 -525.1006 -523.4803 -393.3241 -392.6037 -286.8296 -284.3445 -283.8535 -282.0183 -281.9362 -281.7753 -281.3716 -281.2220 -281.1013 -281.0021 -280.5311 -280.5198 -279.7562 -279.7315 -279.0819 -279.0662 -219.3070 -163.6296 -163.5191 -163.3941 -39.4809 -37.7652 -36.9464 -36.8750 -36.1078 -34.0646 -31.5252 -30.3706 -29.4921 -26.7825 -26.1341 -25.1104 -24.6418 -24.0236 -23.6794 -23.1434 -22.4261 -22.3995 -21.6275 -21.2028 -20.4321 -19.8222 -19.4794 -19.4320 -19.2604 -19.1011 -18.3643 -18.2906 -18.2143 -18.1178 -17.7399 -17.2329 -16.7583 -16.4716 -16.2639 -16.1400 -16.0013 -15.8759 -15.7587 -15.4183 -15.3499 -15.0071 -14.9254 -14.8816 -14.7254 -14.5624 -14.4306 -14.3193 -14.2864 -14.2096 -13.9955 -13.8804 -13.7336 -13.4032 -13.2249 -13.0906 -12.8870 -12.7466 -12.5693 -12.3530 -12.0499 -11.9485 -11.6146 -11.5409 -11.3784 -11.3079 -11.1948 -10.6107 -10.3702 -10.2335 -10.0950 -8.8172 0.0978 0.3443 1.6080 2.2260 2.3558 3.0673 3.4691 3.8760 4.0147 4.3466 4.3863 4.5819 4.6055 4.6295 4.7699 4.9071 5.0937 5.1641 5.3458 5.3812 5.4860 5.6483 5.9947 6.0328 6.1726 6.2344 6.3133 6.3616 6.4427 6.5587 6.7634 6.8945 6.9589 7.0948 7.2775 7.4206 7.4288 7.4912 7.7870 7.8745 7.9938 8.1120 8.2121 8.2789 8.4209 8.4652 8.7841 8.8648 8.9492 9.0319 9.1521 9.2527 9.3492 9.5749 9.6110 9.8266 9.9177 10.0780 10.1887 10.2321 10.4043 10.5539 10.6812 10.7918 10.9263 10.9710 11.1781 11.3122 11.4093 11.4770 11.7175 11.8186 11.9470 12.0223 12.1129 12.1964 12.3247 12.4834 12.6304 12.7101 12.8090 12.8347 12.9784 13.0299 13.2704 13.3815 13.5852 13.7208 13.8343 13.8892 13.9852 14.0997 14.2562 14.3702 14.4898 14.6155 14.7135 14.7405 14.7784 14.9544 15.0627 15.1448 15.3067 15.3329 15.4719 15.5473 15.5999 15.7773 15.9537 16.0984 16.1466 16.2625 16.3009 16.4436 16.6823 16.7290 16.8723 17.1222 17.2350 17.3110 17.5739 17.7872 17.9010 18.0559 18.1869 18.2581 18.4402 18.6694 18.7220 18.9612 19.1072 19.2599 19.4205 19.5624 19.6509 19.8820 20.0482 20.0864 20.2337 20.2902 20.5489 20.7093 20.8116 20.9379 21.0245 21.1925 21.3211 21.5322 21.6473 21.8476 22.1511 22.1871 22.4549 22.6669 22.9708 23.0267 23.2242 23.2605 23.4789 23.5562 23.9152 23.9624 23.9986 24.0983 24.2328 24.4079 24.5172 24.5384 24.8823 25.0130 25.2044 25.3777 25.5485 25.7034 25.8144 25.9157 26.0484 26.2597 26.2969 26.5087 26.7127 26.9392 27.0094 27.1574 27.2550 27.4114 27.5055 27.5782 27.7304 27.9964 28.0948 28.1315 28.3034 28.4865 28.6557 28.9021 28.9711 29.0453 29.1561 29.2377 29.3771 29.4939 29.6300 30.0619 30.1312 30.1674 30.3162 30.4995 30.5585 30.7310 30.9598 31.0423 31.1492 31.4532 31.6360 31.6789 31.8342 32.0068 32.1413 32.1975 32.3390 32.5192 32.7163 32.8740 33.0724 33.2941 33.5112 33.6024 33.7245 33.8238 34.0712 34.2088 34.3487 34.5689 34.8043 34.8592 35.2717 35.4156 35.5454 35.7801 35.8852 36.0234 36.1370 36.3196 36.4867 36.5924 36.6648 36.8256 37.1955 37.4633 37.5505 37.8410 38.0481 38.1773 38.3679 38.5462 38.6730 38.8751 39.1318 39.3111 39.4629 39.5698 39.8330 39.9426 40.1096 40.1396 40.5172 40.7095 40.8881 41.2337 41.3777 41.5651 41.6012 41.7167 41.7802 42.0041 42.1624 42.3854 42.4836 42.5429 42.6376 42.8838 43.0507 43.2076 43.3007 43.3880 43.6263 43.7358 43.7973 43.9513 44.0344 44.1596 44.4759 44.5532 44.7765 44.8645 45.2340 45.3920 45.4468 45.7433 45.7775 45.8715 46.2164 46.3200 46.5328 46.7061 46.8401 47.0000 47.2077 47.3429 47.4323 47.6470 47.7335 47.9217 48.2043 48.2474 48.5817 48.6203 48.8635 48.9934 49.2373 49.4218 49.6225 49.7482 49.8099 50.0917 50.2342 50.4124 50.8865 51.0675 51.3969 51.4265 51.5267 52.1750 52.3468 52.7865 53.2167 53.3927 53.7711 53.9134 53.9762 54.3228 54.5540 54.8162 55.1119 55.5869 55.5984 55.9825 56.0850 56.3509 56.4564 56.5728 56.7722 56.8603 56.9981 57.2292 57.5797 57.9407 58.1111 58.3249 58.4665 58.9693 59.0616 59.3491 59.4590 59.9318 60.1362 60.2175 60.3215 60.6610 60.8890 61.1407 61.2393 61.4257 61.6298 61.8486 62.0923 62.3729 62.6268 62.7144 62.8758 63.1320 63.3211 63.5968 64.0420 64.1789 64.4001 64.5438 64.8731 65.1247 65.2516 65.3211 65.6154 65.6435 66.2411 66.3541 66.5658 66.9381 67.2465 67.3235 67.5916 67.7902 68.1900 68.4373 68.5882 68.7827 69.4800 69.5781 70.0423 70.1440 70.4154 70.6363 70.8660 70.9798 71.1075 71.4633 71.6122 71.7984 71.8709 72.2152 72.3073 72.4223 72.5327 72.6231 72.9197 73.2846 73.4487 73.7031 73.9919 74.0926 74.3173 74.3970 74.9847 75.0722 75.2176 75.5817 75.8032 75.9218 76.2358 76.3194 76.5989 76.9388 77.1353 77.2346 77.3913 77.5027 78.0051 78.2476 78.3854 78.5180 78.7418 78.8775 79.0147 79.3508 79.5345 79.6381 79.8580 79.9550 80.3570 80.4615 80.5508 80.7022 80.8226 81.0740 81.3557 81.4342 81.9384 82.0899 82.2548 82.3219 82.4542 82.5154 82.5603 82.8143 83.0368 83.0916 83.3241 83.6237 83.7349 83.7778 84.1429 84.1751 84.3714 84.4223 84.6152 84.7810 84.8385 85.1814 85.3165 85.4435 85.7243 85.7908 85.9448 86.0456 86.2394 86.3211 86.5334 86.6224 86.8886 86.9764 87.0641 87.2353 87.4498 87.6287 87.7848 87.8355 87.9093 88.2198 88.3444 88.4178 88.5212 88.6815 89.0022 89.0345 89.1819 89.3161 89.5157 89.7065 89.8653 90.0424 90.2356 90.3906 90.4185 90.5539 90.6651 90.7346 90.8891 91.1259 91.3971 91.5082 91.5704 91.8372 92.0318 92.0683 92.2410 92.5332 92.6225 92.8020 93.0168 93.0410 93.2185 93.4096 93.4728 93.6361 93.7989 94.0349 94.2463 94.2796 94.4984 94.7106 94.7721 95.0178 95.0782 95.2444 95.4351 95.6394 95.6933 95.8946 96.0042 96.2122 96.5678 96.6764 96.8528 97.0376 97.0610 97.2483 97.4129 97.6768 97.7395 97.9312 98.1218 98.1513 98.4118 98.4960 98.7810 98.8217 99.0628 99.2889 99.3166 99.4789 99.5559 99.6509 99.8373 100.1397 100.2057 100.3879 100.6772 100.7948 100.9073 100.9626 101.5956 101.6658 101.9104 102.0484 102.1752 102.3974 102.5416 102.8831 103.0503 103.1573 103.3847 103.4705 103.7436 103.8904 104.0431 104.0808 104.3311 104.8393 104.9193 104.9521 105.1476 105.1871 105.5736 105.7999 106.1085 106.3182 106.4166 106.4892 106.9687 107.1075 107.1786 107.4676 107.4807 107.6541 107.8288 107.9576 107.9988 108.3329 108.5945 108.8705 108.9565 109.1798 109.3140 109.3385 109.4533 109.6632 109.7421 110.0772 110.2341 110.3229 110.4659 110.6469 110.8403 110.8884 111.2463 111.3696 111.4882 111.6595 111.9623 112.0253 112.1923 112.5308 112.5974 112.9477 113.0459 113.2026 113.2737 113.6914 113.7922 113.9844 114.0772 114.2015 114.3724 114.5445 114.8462 114.8747 115.0067 115.1933 115.3042 115.5766 115.7698 115.8146 116.2862 116.5303 116.6189 116.7119 116.8896 117.1629 117.2422 117.3624 117.4728 117.7084 117.8582 118.0963 118.2083 118.4344 118.4920 118.7907 118.9438 119.2868 119.4629 119.7096 119.9435 120.0339 120.2598 120.4474 120.7792 120.8672 121.4588 121.8495 121.9891 122.3578 122.4342 122.6582 122.8937 123.2366 123.2925 123.8576 124.0345 124.3507 124.9499 125.0940 125.3564 125.4209 125.6129 126.1154 126.3630 126.7782 127.0502 127.4337 127.8047 128.0193 128.4262 128.8179 128.9986 129.1849 129.6650 129.8931 130.0235 130.1533 130.3270 130.8144 131.1084 131.4743 131.8551 132.0396 132.1542 132.6871 132.8252 133.2835 133.5153 133.6924 134.4120 134.9129 135.0463 135.1942 135.4395 135.5977 136.1062 136.3183 137.0474 137.2092 137.5842 137.8476 138.0209 138.1352 138.3127 138.7034 139.0267 139.1187 139.4561 139.9510 140.2767 140.3702 141.0130 141.3697 141.7812 141.9628 142.3057 142.4194 142.5630 142.7338 142.8732 143.3338 143.3509 143.7563 144.0013 144.3324 144.5495 144.8406 145.2338 145.4163 146.0347 146.1867 146.2438 146.4754 146.8702 147.0752 147.2912 147.6727 148.0332 148.2879 148.4816 148.7535 148.8644 149.1817 149.5381 149.6088 149.8432 150.1038 150.3441 150.5154 151.0359 151.0658 151.4115 151.8562 151.9634 152.7010 152.8296 153.1949 153.5361 153.8274 153.9153 154.0973 154.1720 154.5623 154.9018 155.1139 155.3221 155.4612 155.6675 155.9752 156.4265 156.9300 157.3597 157.4616 158.4828 158.5225 158.8116 158.8822 159.7475 159.8901 160.4604 161.0679 161.5086 161.8385 162.5239 162.7096 163.9882 164.4166 165.3048 165.3496 169.0031 170.8389 172.2393 173.4912 174.9536 177.1869 179.9440 181.8125 185.3789 186.7032 187.3875 188.4833 188.6085 188.6515 188.7179 188.8570 189.0385 189.0645 189.2137 189.2299 189.2395 189.3242 189.6239 189.7256 189.8394 189.9235 190.3504 190.6527 190.7321 190.9755 191.8101 192.4006 192.5497 192.9037 193.1137 193.2404 194.6477 194.8096 195.1464 195.7707 196.2767 196.7328 198.6281 200.6865 201.0526 201.5756 202.8909 203.2367 203.2633 203.4784 203.9227 204.3700 206.3763 207.1853 207.4779 209.8120 209.8972 228.0963 228.8025 229.0366 229.5887 231.1223 232.9774 233.0321 233.4451 235.6202 235.7890 239.2928 240.0462 241.1742 241.6810 243.6023 244.1608 245.7980 245.8837 246.6817 247.1041 247.7024 248.3761 248.9298 249.3365 250.9438 251.5324 260.5716 262.2824 546.3173 618.3631 624.9720 627.8702 628.1130 633.5467 633.6450 634.4771 636.8035 638.7971 640.3099 642.2145 643.1377 645.1737 646.7527 648.8276 649.6053 890.9108 892.9042 1199.9593 1210.2388 1559.0860 1560.1032 1562.0361 1564.1980 1564.8967 -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 S F F F F F 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 H H -0.076242 -0.163091 -0.165130 -0.167126 -0.212583 -0.210779 -0.248394 -0.410273 -0.322832 -0.278360 -0.241850 0.076685 -0.021551 0.159610 0.025066 0.117718 -0.306639 -0.310782 -0.066785 0.150990 -0.119281 -0.000818 0.481464 0.363188 0.325839 -0.140032 0.119179 0.113283 0.043865 0.082775 0.102659 0.097517 0.093748 0.089317 0.093422 0.110606 0.121370 0.092677 0.099372 0.118104 0.124094 0.132491 0.127508 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 S F F F F F 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 H H 16.0762 9.1631 9.1651 9.1671 9.2126 9.2108 8.2484 8.4103 7.3228 7.2784 6.2418 5.9233 6.0216 5.8404 5.9749 5.8823 6.3066 6.3108 6.0668 5.8490 6.1193 6.0008 5.5185 5.6368 5.6742 6.1400 0.8808 0.8867 0.9561 0.9172 0.8973 0.9025 0.9063 0.9107 0.9066 0.8894 0.8786 0.9073 0.9006 0.8819 0.8759 0.8675 0.8725 16.0000 9.0000 9.0000 9.0000 9.0000 9.0000 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 1.0000 1.0000 -0.0762 -0.1631 -0.1651 -0.1671 -0.2126 -0.2108 -0.2484 -0.4103 -0.3228 -0.2784 -0.2418 0.0767 -0.0216 0.1596 0.0251 0.1177 -0.3066 -0.3108 -0.0668 0.1510 -0.1193 -0.0008 0.4815 0.3632 0.3258 -0.1400 0.1192 0.1133 0.0439 0.0828 0.1027 0.0975 0.0937 0.0893 0.0934 0.1106 0.1214 0.0927 0.0994 0.1181 0.1241 0.1325 0.1275 2.3769 1.1452 1.1325 1.1293 1.0755 1.0675 2.1361 2.0948 3.0810 2.9873 3.7871 3.7168 3.8210 3.3861 3.7251 3.9131 3.9392 3.9407 4.0841 3.9429 3.9381 3.9573 4.5452 4.1921 4.1588 3.8545 1.0296 1.0267 1.0661 1.0038 1.0065 1.0027 1.0043 1.0018 1.0028 1.0095 1.0110 1.0074 1.0004 0.9960 0.9935 0.9938 0.9950 2.3769 1.1452 1.1325 1.1293 1.0755 1.0675 2.1361 2.0948 3.0810 2.9873 3.7871 3.7168 3.8210 3.3861 3.7251 3.9131 3.9392 3.9407 4.0841 3.9429 3.9381 3.9573 4.5452 4.1921 4.1588 3.8545 1.0296 1.0267 1.0661 1.0038 1.0065 1.0027 1.0043 1.0018 1.0028 1.0095 1.0110 1.0074 1.0004 0.9960 0.9935 0.9938 0.9950 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.2121 0.9903 1.1767 1.1194 1.1307 1.0384 1.0617 1.2396 0.8617 1.9677 1.4479 1.4828 1.9779 0.9353 0.8767 0.8972 1.0058 1.0102 0.9264 0.9237 1.0209 1.3561 1.3876 1.3603 0.7366 1.4137 0.8719 1.0053 0.9917 0.9962 0.9891 0.9981 0.9885 0.9962 0.9611 0.9564 0.9869 0.9768 0.9838 0.9812 0.9878 0.9790 0.9790 0.9778 0 18 0 20 1 22 2 22 3 22 4 24 5 24 6 23 6 25 7 23 8 15 8 19 9 18 9 21 10 11 10 12 10 26 10 27 11 16 11 17 11 28 12 13 12 14 13 15 13 18 14 19 14 23 15 22 16 29 16 30 16 31 17 32 17 33 17 34 19 24 20 21 20 35 20 36 21 37 21 38 24 39 25 40 25 41 25 42 -0.025305461 -1777.546515756316 -0.84319 1.67591 0.83272 -47.67703 45.71510 -1.96193 -1.90243 1.15583 -0.74660 2.25832 5.74019