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 43 44 S O O N N C C 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 H H 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 308.2697999999998 AuxInfo=1/0/N:8,9,10,18,23,14,20,12,15,19,22,11,7,13,17,21,16,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45nS1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s2s11;s12;s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:2.6998,-1.4869,.931;1.1259,-.4202,-.8989;-1.5302,3.2085,-.6024;2.4824,1.0218,.0868;.4758,2.1591,-.28;-2.6144,-2.3802,1.6714;-1.6926,-2.3273,.457;-2.2939,-1.2875,2.6903;-2.4572,-3.7437,2.3562;-4.0686,-2.2016,1.2192;-.6631,-1.4007,.3498;-1.8666,-3.2336,-.5947;.1628,-1.3953,-.7664;-1.0434,-3.2088,-1.7068;-.0087,-2.2858,-1.805;2.0689,-.2536,.0374;1.7667,2.06,-.5678;3.6625,1.3682,.864;2.4271,2.9225,-1.4192;1.6788,3.9471,-1.9952;-.2249,3.1111,-.8543;.3335,4.0542,-1.7254;-2.143,2.1949,.1826;-2.9849,-1.3566,3.532;-1.2834,-1.3791,3.0935;-2.3997,-.2857,2.2679;-1.429,-3.9067,2.6853;-3.1007,-3.8053,3.2366;-2.7288,-4.5684,1.6953;-4.3784,-2.9674,.5068;-4.7424,-2.2642,2.0766;-4.2211,-1.2282,.7481;-.4919,-.6671,1.1262;-2.6587,-3.9707,-.5501;-1.2031,-3.9175,-2.5092;.6411,-2.2594,-2.6703;4.553,.8841,.4657;3.5362,1.0649,1.9023;3.8017,2.4447,.8343;3.4793,2.8021,-1.6364;2.1533,4.6488,-2.6685;-.2778,4.8293,-2.1671;-2.0229,1.2076,-.2666;-3.2019,2.4424,.2124;-1.7537,2.1765,1.2016; 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 1371 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 1032 ENuc 2125.0896271289 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.056e-06 Time for diagonalization 0.374 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.175 sec Total time needed 0.555 sec 16 8 8 7 7 6 6 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 1 1 308.2697999999998 AuxInfo=1/0/N:8,9,10,18,23,14,20,12,15,19,22,11,7,13,17,21,16,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45nS1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s2s11;s12;s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:2.6998,-1.4869,.931;1.1259,-.4202,-.8989;-1.5302,3.2085,-.6024;2.4824,1.0218,.0868;.4758,2.1591,-.28;-2.6144,-2.3802,1.6714;-1.6926,-2.3273,.457;-2.2939,-1.2875,2.6903;-2.4572,-3.7437,2.3562;-4.0686,-2.2016,1.2192;-.6631,-1.4007,.3498;-1.8666,-3.2336,-.5947;.1628,-1.3953,-.7664;-1.0434,-3.2088,-1.7069;-.0087,-2.2858,-1.805;2.0689,-.2536,.0374;1.7667,2.06,-.5678;3.6625,1.3682,.864;2.4271,2.9225,-1.4192;1.6788,3.9471,-1.9952;-.2249,3.1111,-.8543;.3335,4.0542,-1.7254;-2.143,2.1949,.1826;-2.9849,-1.3566,3.532;-1.2834,-1.3791,3.0935;-2.3997,-.2857,2.2679;-1.429,-3.9067,2.6853;-3.1007,-3.8053,3.2366;-2.7288,-4.5684,1.6953;-4.3784,-2.9674,.5068;-4.7424,-2.2642,2.0766;-4.2211,-1.2282,.7481;-.4919,-.6671,1.1262;-2.6587,-3.9707,-.5501;-1.2031,-3.9175,-2.5092;.6411,-2.2594,-2.6703;4.553,.8841,.4657;3.5362,1.0649,1.9023;3.8017,2.4447,.8343;3.4793,2.8021,-1.6365;2.1533,4.6488,-2.6685;-.2778,4.8293,-2.1671;-2.0229,1.2076,-.2666;-3.2019,2.4424,.2124;-1.7537,2.1765,1.2016; 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" 308.2697999999998 AuxInfo=1/0/N:8,9,10,18,23,14,20,12,15,19,22,11,7,13,17,21,16,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45nS1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s2s11;s12;s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:2.6998,-1.4869,.931;1.1259,-.4202,-.8989;-1.5302,3.2085,-.6024;2.4824,1.0218,.0868;.4758,2.1591,-.28;-2.6144,-2.3802,1.6714;-1.6926,-2.3273,.457;-2.2939,-1.2875,2.6903;-2.4572,-3.7437,2.3562;-4.0686,-2.2016,1.2192;-.6631,-1.4007,.3498;-1.8666,-3.2336,-.5947;.1628,-1.3953,-.7664;-1.0434,-3.2088,-1.7068;-.0087,-2.2858,-1.805;2.0689,-.2536,.0374;1.7667,2.06,-.5678;3.6625,1.3682,.864;2.4271,2.9225,-1.4192;1.6788,3.9471,-1.9952;-.2249,3.1111,-.8543;.3335,4.0542,-1.7254;-2.143,2.1949,.1826;-2.9849,-1.3566,3.532;-1.2834,-1.3791,3.0935;-2.3997,-.2857,2.2679;-1.429,-3.9067,2.6853;-3.1007,-3.8053,3.2366;-2.7288,-4.5684,1.6953;-4.3784,-2.9674,.5068;-4.7424,-2.2642,2.0766;-4.2211,-1.2282,.7481;-.4919,-.6671,1.1262;-2.6587,-3.9707,-.5501;-1.2031,-3.9175,-2.5092;.6411,-2.2594,-2.6703;4.553,.8841,.4657;3.5362,1.0649,1.9023;3.8017,2.4447,.8343;3.4793,2.8021,-1.6364;2.1533,4.6488,-2.6685;-.2778,4.8293,-2.1671;-2.0229,1.2076,-.2666;-3.2019,2.4424,.2124;-1.7537,2.1765,1.2016; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 2551 GEPOL Volume 2427.1377 GEPOL Surface-area 1347.2407 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1357.41565283 2125.08962713 -3482.50527996 -6078.08156351 2595.57628355 -0.02384035 -2709.90505559 1352.48940276 2.00364236 88.000099691236 88.000099691236 176.000199382473 -113.280956612639 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.1206 -525.0191 -524.4458 -394.0404 -392.5145 -283.7262 -282.4243 -282.0301 -281.5061 -280.7528 -280.4061 -280.3020 -280.0187 -279.9813 -279.8650 -279.8565 -279.7566 -279.6789 -279.6606 -279.5537 -279.0581 -279.0495 -279.0258 -217.7084 -162.0182 -161.9113 -161.8080 -33.7419 -32.8923 -30.3890 -28.8149 -26.8786 -25.5126 -25.3686 -24.6790 -23.9891 -23.4611 -23.1798 -22.6083 -22.2207 -21.6394 -21.6077 -20.7614 -20.1386 -19.9583 -19.8403 -18.6886 -18.4052 -17.4903 -17.3042 -16.6509 -16.5490 -16.2035 -16.0647 -15.9804 -15.8037 -15.3532 -15.1563 -14.9547 -14.6165 -14.5094 -14.4365 -14.2193 -14.0222 -13.7208 -13.5891 -13.4899 -13.3713 -13.2908 -12.9093 -12.8523 -12.6479 -12.4822 -12.3324 -12.2298 -12.1657 -11.8891 -11.4437 -11.3194 -11.1001 -10.8707 -10.5064 -10.2501 -9.5168 -9.0674 -8.8038 -8.6286 -8.4030 0.7352 1.5020 1.7376 1.8705 2.0928 3.0392 3.5214 3.8585 4.1371 4.1813 4.2358 4.4403 4.5764 4.6523 4.8022 4.8348 5.0041 5.0448 5.1508 5.2355 5.4198 5.4909 5.7153 5.7406 5.8080 6.0115 6.0333 6.1755 6.2411 6.4376 6.6091 6.7468 6.7575 6.8612 6.9113 7.0354 7.1027 7.3207 7.3568 7.4932 7.5992 7.6732 7.7885 7.9693 8.1383 8.2190 8.3116 8.3240 8.5630 8.6306 8.6472 8.8191 8.9272 9.1057 9.2388 9.5465 9.7114 9.7816 9.8497 10.0248 10.0946 10.1706 10.3657 10.4164 10.5349 10.6170 10.6864 10.8201 11.0187 11.1844 11.2167 11.4285 11.5232 11.5419 11.6729 11.7019 11.8301 11.8551 11.9343 12.1673 12.2573 12.3887 12.5518 12.6912 12.7924 12.8674 13.0107 13.0729 13.1227 13.3505 13.4511 13.5413 13.7023 13.8402 13.9203 14.0924 14.1190 14.2063 14.2786 14.3232 14.5199 14.5619 14.6865 14.7010 14.7623 14.8036 14.9901 15.0248 15.1193 15.2266 15.2628 15.4404 15.4787 15.6113 15.6487 15.7474 15.8658 16.0990 16.1595 16.2490 16.2958 16.4711 16.7739 16.9099 17.0519 17.1272 17.2892 17.4181 17.5228 17.7387 17.9351 18.1605 18.1861 18.3582 18.4210 18.5903 18.6676 18.8390 18.8893 19.0228 19.1652 19.4693 19.6855 19.6987 19.8536 20.1226 20.2625 20.5934 20.6485 20.7484 20.8176 21.0460 21.1746 21.2186 21.2886 21.4263 21.4864 21.6840 21.8794 22.1019 22.2493 22.2817 22.5706 22.7136 22.8056 22.9854 23.1106 23.1898 23.4467 23.4995 23.6627 23.7520 24.0142 24.0443 24.2706 24.4865 24.6050 24.9124 25.0096 25.0610 25.2184 25.3631 25.5285 25.8086 25.8995 26.0076 26.1101 26.2777 26.5219 26.7012 26.8361 26.9778 27.1591 27.3935 27.5026 27.7961 27.9497 27.9959 28.0550 28.1886 28.3863 28.6404 28.8716 28.9083 28.9880 29.0007 29.0673 29.1198 29.4392 29.6502 29.7389 29.9037 30.0667 30.2817 30.4216 30.6124 30.7738 30.9117 31.0532 31.1164 31.2746 31.3816 31.5081 31.6301 31.7852 31.9108 32.0863 32.2858 32.3714 32.5983 32.7308 32.8157 32.9508 33.2237 33.3811 33.4905 33.5279 33.9269 34.0075 34.1714 34.2508 34.3886 34.5047 34.8140 34.9989 35.0790 35.2256 35.3166 35.4121 35.4445 35.7150 35.9059 36.1339 36.4690 36.5564 36.7013 37.0150 37.1647 37.3688 37.5083 37.7852 37.8396 38.0707 38.1716 38.3081 38.3800 38.5388 38.6419 38.9717 39.0508 39.0739 39.1762 39.3551 39.3940 39.5833 39.7602 39.9614 40.0571 40.1633 40.4184 40.6291 40.6819 41.0796 41.1502 41.2603 41.5110 41.7470 41.8774 42.0408 42.1834 42.3373 42.4534 42.4929 42.7796 42.8815 42.9769 43.1914 43.3989 43.4803 43.5719 43.7912 43.8867 44.0454 44.1962 44.2198 44.2968 44.4195 44.4872 44.6827 44.8220 45.0785 45.2149 45.3405 45.3789 45.5172 45.8023 45.8397 45.8933 46.0876 46.1547 46.2916 46.4434 46.6165 46.8127 46.8933 47.1270 47.3048 47.5349 47.6810 47.7481 47.8500 48.0695 48.2266 48.3421 48.4847 48.6034 48.7439 48.8138 49.2054 49.3545 49.5030 49.7709 50.1348 50.2102 50.2602 50.4449 50.6229 50.8521 50.9794 51.0443 51.2558 51.4353 51.5900 51.9129 52.0409 52.3327 52.5644 52.6455 53.1077 53.2339 53.4091 53.5988 53.7966 53.9857 54.2406 54.4379 54.4711 54.7328 55.2363 55.5670 55.8386 55.9127 56.2214 56.3896 56.5868 56.7586 57.1417 57.1773 57.7202 57.8453 57.9491 58.4595 58.7397 58.9564 59.1502 59.2370 59.5656 59.9193 60.4674 60.6658 60.8654 61.1587 61.2652 61.3529 61.6971 62.2373 62.4043 62.5441 62.6067 62.6854 63.1364 63.2349 63.6816 63.9861 64.2927 64.4847 64.9133 65.3339 65.5118 65.7743 65.9819 66.5874 66.6247 66.7155 67.0944 67.3659 67.7915 68.0133 68.2950 68.4685 68.5978 68.6522 69.3191 69.4189 69.9070 70.0360 70.1938 71.0000 71.1575 71.2080 71.9116 72.0899 72.6249 72.9891 73.0815 73.2693 73.3192 73.5976 73.7900 74.1321 74.1442 74.1862 74.5131 74.8724 74.9282 75.2457 75.6770 75.8378 75.9682 76.1461 76.2792 76.4428 76.7478 76.9237 77.0612 77.1534 77.3911 77.5744 77.8895 78.0504 78.1823 78.1936 78.3908 78.5582 78.8092 79.0085 79.0648 79.3219 79.4264 79.5923 79.6765 79.7845 79.8936 80.0660 80.2152 80.3374 80.5452 80.8084 80.8360 80.9890 81.2741 81.4033 81.5521 81.6788 81.9300 82.0546 82.1534 82.3794 82.6634 82.8537 83.0257 83.1687 83.3331 83.4396 83.5680 83.6698 83.7976 83.9456 84.0314 84.1179 84.3674 84.6774 84.7388 84.8734 84.9218 85.0559 85.2489 85.2663 85.4418 85.5864 85.6373 85.8876 86.0241 86.2296 86.2859 86.3499 86.4720 86.6509 86.8414 86.9063 86.9994 87.2194 87.4825 87.5177 87.6003 87.8063 87.8795 88.2564 88.3652 88.6394 88.7883 88.9260 88.9954 89.2745 89.3242 89.3933 89.4294 89.6449 89.7849 89.9637 90.1789 90.3079 90.5322 90.6781 90.8127 90.9459 91.0733 91.2810 91.3357 91.6246 91.7636 91.8863 92.1059 92.2530 92.3613 92.4667 92.5589 92.8755 93.1049 93.1653 93.2137 93.3666 93.4700 93.7446 93.7751 93.9183 93.9430 94.2948 94.3172 94.4239 94.4536 94.6683 94.7034 94.8072 94.9760 95.1834 95.2730 95.4035 95.4533 95.6683 95.7619 95.9220 95.9901 96.3780 96.4122 96.5103 96.5635 96.6450 96.7851 96.8882 97.0535 97.3210 97.4888 97.6286 97.7346 98.0478 98.0633 98.2788 98.4129 98.5468 98.8627 99.0979 99.3047 99.3413 99.4387 99.6235 99.8123 99.9180 100.2219 100.5142 100.6861 100.8860 101.1732 101.3554 101.5031 101.8236 101.9332 102.2222 102.3657 102.6226 102.7655 103.0366 103.1915 103.4598 103.5444 103.8751 103.9447 104.0322 104.0532 104.3141 104.4388 104.6861 105.0097 105.0335 105.1783 105.4196 105.5346 105.6855 106.0953 106.1623 106.2982 106.4670 106.4894 106.7582 106.8128 106.9536 107.1338 107.2374 107.4995 107.7293 107.8261 107.9026 108.0585 108.2321 108.3236 108.6068 108.8343 109.0624 109.1897 109.5028 109.7008 109.9301 110.0681 110.1198 110.7516 110.9657 111.2914 111.4313 111.5958 111.7132 111.7508 112.1344 112.1714 112.3472 112.4803 112.6519 112.6878 113.0056 113.3638 113.4147 113.7500 113.9800 114.2623 114.3011 114.6281 114.7321 115.0184 115.0669 115.2145 115.4879 115.6617 115.7844 115.8617 115.9647 116.1455 116.3577 116.4635 116.5316 116.5933 116.9584 117.0991 117.2042 117.2915 117.4627 117.5159 117.5304 117.6552 117.7703 118.0675 118.1602 118.4102 118.6034 118.7025 118.8561 119.0968 119.1878 119.2787 119.5760 119.7666 119.9972 120.0508 120.3021 120.6208 120.7644 120.9222 120.9827 121.1268 121.2623 121.3985 121.7285 121.7669 122.4295 122.5930 122.8957 123.0794 123.4225 123.5218 123.7458 124.0160 124.4169 124.5542 124.7749 124.8698 125.0511 125.4449 125.6710 126.0585 126.2877 126.5564 126.6635 127.2038 127.3670 127.6027 128.0267 128.8744 129.0120 129.0739 129.1930 129.4113 129.4514 129.6180 130.0612 130.1364 130.2862 130.6502 130.8485 131.0154 131.1872 131.2868 131.3434 131.7927 131.9358 132.1907 132.3406 132.8045 133.3688 133.5544 134.0064 134.1514 134.2594 134.4774 134.5581 134.8442 134.8635 135.1013 135.5820 135.6424 136.2323 136.5755 136.7161 136.9177 137.2420 137.3968 137.7655 138.0506 138.2988 138.9534 139.3747 139.5587 139.9759 140.4417 140.8274 141.2889 141.3824 141.6586 141.8059 141.9166 141.9715 142.0822 142.5325 142.5587 142.6946 143.2572 143.6936 143.7601 144.1175 144.2864 144.8035 144.8241 145.2056 145.4494 145.5305 145.6836 145.8060 145.9412 146.0448 146.3317 146.4875 146.8305 146.8654 147.3284 147.4170 147.6271 147.9799 148.3121 148.4833 148.6980 149.0608 149.1207 149.3353 149.5636 149.6252 149.6902 149.9535 150.1861 150.3459 150.5358 150.7937 151.1325 151.2385 151.5306 151.9848 152.2315 152.6087 152.7066 153.1337 153.2881 153.6793 153.9923 154.3057 154.6800 155.2051 155.3349 155.4589 155.7115 155.9268 156.0816 156.3478 156.7536 157.4991 157.9353 158.4518 158.5940 158.8569 159.4348 159.5586 159.7411 159.8718 160.5242 160.8835 161.3891 161.8882 162.1492 163.0536 163.3570 163.8981 164.3203 166.0037 167.0574 167.5913 167.8280 168.1696 168.2917 169.1963 170.6704 170.8127 173.4371 176.7362 178.9191 180.1086 180.6712 185.3397 186.1349 187.1943 187.7399 188.2307 188.6566 189.1116 190.1212 191.5885 192.0187 193.5615 195.6570 197.9583 201.0442 201.5371 205.4669 206.6010 246.0579 250.4216 261.0061 556.2897 620.6718 624.7914 626.8840 627.5657 632.3961 632.7657 634.4689 634.9393 637.1509 637.8005 638.5927 645.8692 646.1270 647.7521 648.7709 649.2441 651.9648 657.3351 893.3162 904.5051 1208.9424 1214.0302 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 43 44 S O O N N C C 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 H H -0.413082 -0.280871 -0.312278 -0.045263 -0.389700 0.318864 -0.015102 -0.346650 -0.324821 -0.322563 -0.220819 -0.221403 0.268624 -0.155972 -0.231832 0.272353 0.204909 -0.156779 -0.223386 -0.084671 0.384944 -0.216913 -0.110530 0.101884 0.101578 0.093061 0.103158 0.096080 0.097114 0.097045 0.096405 0.099804 0.134865 0.139998 0.153083 0.146935 0.120278 0.109957 0.113007 0.162226 0.161886 0.149245 0.108051 0.130358 0.106923 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 S O O N N C C 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 H H 16.4131 8.2809 8.3123 7.0453 7.3897 5.6811 6.0151 6.3467 6.3248 6.3226 6.2208 6.2214 5.7314 6.1560 6.2318 5.7276 5.7951 6.1568 6.2234 6.0847 5.6151 6.2169 6.1105 0.8981 0.8984 0.9069 0.8968 0.9039 0.9029 0.9030 0.9036 0.9002 0.8651 0.8600 0.8469 0.8531 0.8797 0.8900 0.8870 0.8378 0.8381 0.8508 0.8919 0.8696 0.8931 16.0000 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 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 -0.4131 -0.2809 -0.3123 -0.0453 -0.3897 0.3189 -0.0151 -0.3467 -0.3248 -0.3226 -0.2208 -0.2214 0.2686 -0.1560 -0.2318 0.2724 0.2049 -0.1568 -0.2234 -0.0847 0.3849 -0.2169 -0.1105 0.1019 0.1016 0.0931 0.1032 0.0961 0.0971 0.0970 0.0964 0.0998 0.1349 0.1400 0.1531 0.1469 0.1203 0.1100 0.1130 0.1622 0.1619 0.1492 0.1081 0.1304 0.1069 2.0027 2.0925 2.0991 3.2330 3.0009 3.6291 3.6722 3.9285 3.9171 3.9205 3.9305 3.9812 3.6883 3.9516 4.0694 4.2515 3.9976 3.8609 3.9058 3.9243 3.9799 3.9082 3.8692 1.0083 1.0017 1.0061 1.0039 1.0039 1.0043 1.0051 1.0041 1.0042 1.0184 1.0028 0.9919 1.0039 0.9979 1.0086 1.0006 0.9954 0.9892 1.0047 0.9901 0.9955 0.9969 2.0027 2.0925 2.0991 3.2330 3.0009 3.6291 3.6722 3.9285 3.9171 3.9205 3.9305 3.9812 3.6883 3.9516 4.0694 4.2515 3.9976 3.8609 3.9058 3.9243 3.9799 3.9082 3.8692 1.0083 1.0017 1.0061 1.0039 1.0039 1.0043 1.0051 1.0041 1.0042 1.0184 1.0028 0.9919 1.0039 0.9979 1.0086 1.0006 0.9954 0.9892 1.0047 0.9901 0.9955 0.9969 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.7688 0.8416 1.1068 1.1564 0.8875 1.3098 0.9830 0.9053 1.4306 1.4160 0.9083 0.9108 0.9156 0.9154 1.3480 1.3478 0.9984 0.9947 0.9965 0.9893 0.9911 0.9885 0.9894 0.9914 0.9898 1.3747 0.9528 1.5007 0.9773 1.4467 1.4051 0.9858 0.9810 1.4523 0.9786 0.9717 0.9819 1.3621 0.9730 1.4880 0.9725 1.3027 0.9795 0.9753 0.9822 0.9814 0 15 1 12 1 15 2 20 2 22 3 15 3 16 3 17 4 16 4 20 5 6 5 7 5 8 5 9 6 10 6 11 7 23 7 24 7 25 8 26 8 27 8 28 9 29 9 30 9 31 10 12 10 32 11 13 11 33 12 14 13 14 13 34 14 35 16 18 17 36 17 37 17 38 18 19 18 39 19 21 19 40 20 21 21 41 22 42 22 43 22 44 -0.023779431 -1357.439432263228 -20.55453 20.01009 -0.54444 -8.26201 10.04270 1.78069 12.44019 -12.99955 -0.55936 1.94426 4.94191