Orca 4.2.1 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 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 3 3 3 3 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 5 376.28099999999984 AuxInfo=1/0/N:19,23,25,24,17,15,16,14,22,18,21,20,13,10,12,11,9,7,8,3,4,6,5,2,1/E:(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:39nSSO1O1OOO1O1O1NNNN2C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;;;s11;s1;s2s14;s14;s2s16;s7s10s11;s15;s8s11s12;s5s12s13;s6s9s16;s12;s5;s6;s10;s17;s19;s19;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:1.4455,.0525,1.856;3.6191,-1.5745,-1.3915;1.8449,1.3923,2.2298;1.6182,-1.0329,2.7934;-5.025,-1.1555,-1.1298;2.5182,2.7055,-1.6141;-.4476,-1.9379,.7456;-2.3293,1.8065,1.0493;.729,2.2009,-.3781;-.1834,.1912,1.5011;-2.1433,-.4538,.4725;-3.949,.5822,-.0805;-2.9213,-1.3823,-.1783;2.2196,-.3716,.3376;2.8207,-1.5851,.1279;2.4146,.5656,-.7336;3.165,.0301,-1.7329;-.8755,-.8245,.9054;2.9124,-2.8193,.9582;-2.7545,.7849,.547;-3.976,-.7205,-.4876;1.7897,1.9001,-.8636;-4.9747,1.58,-.2863;-4.9951,-2.5221,-1.5542;1.9688,3.9905,-1.9142;-.5658,1.1381,1.4935;3.4487,.491,-2.6666;1.9286,-3.1565,1.2749;3.3746,-3.6266,.3922;3.5197,-2.6526,1.8467;-5.1168,1.7717,-1.3476;-4.6603,2.5011,.1954;-5.9141,1.259,.1576;-4.9277,-3.1954,-.6998;-4.1597,-2.7031,-2.2305;-5.9308,-2.6906,-2.0781;1.039,3.9026,-2.4764;2.712,4.4952,-2.5249;1.7928,4.5705,-1.0086; 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 Number of auxiliary basis functions 1383 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 993 ENuc 2769.7021848778 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 2.146e-05 Time for diagonalization 0.236 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.115 sec Total time needed 0.353 sec 16 16 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 376.28099999999984 AuxInfo=1/0/N:19,23,25,24,17,15,16,14,22,18,21,20,13,10,12,11,9,7,8,3,4,6,5,2,1/E:(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:39nSSO1O1OOO1O1O1NNNN2C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;;;s11;s1;s2s14;s14;s2s16;s7s10s11;s15;s8s11s12;s5s12s13;s6s9s16;s12;s5;s6;s10;s17;s19;s19;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:1.4455,.0525,1.856;3.6191,-1.5745,-1.3915;1.8449,1.3923,2.2298;1.6182,-1.0329,2.7934;-5.025,-1.1555,-1.1298;2.5182,2.7055,-1.6141;-.4476,-1.9379,.7456;-2.3293,1.8065,1.0493;.729,2.2009,-.3781;-.1834,.1912,1.5011;-2.1433,-.4538,.4725;-3.949,.5822,-.0805;-2.9213,-1.3823,-.1783;2.2196,-.3716,.3376;2.8207,-1.5851,.1279;2.4146,.5656,-.7336;3.165,.0301,-1.7329;-.8755,-.8245,.9054;2.9124,-2.8193,.9582;-2.7545,.7849,.547;-3.9761,-.7205,-.4876;1.7897,1.9001,-.8636;-4.9747,1.58,-.2863;-4.9951,-2.5221,-1.5542;1.9688,3.9905,-1.9142;-.5658,1.1381,1.4935;3.4487,.491,-2.6666;1.9286,-3.1565,1.2749;3.3746,-3.6266,.3922;3.5197,-2.6526,1.8467;-5.1168,1.7717,-1.3476;-4.6603,2.5011,.1954;-5.9141,1.259,.1576;-4.9277,-3.1954,-.6998;-4.1597,-2.7031,-2.2305;-5.9308,-2.6906,-2.0781;1.039,3.9026,-2.4764;2.712,4.4952,-2.5249;1.7928,4.5705,-1.0086; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 376.28099999999984 AuxInfo=1/0/N:19,23,25,24,17,15,16,14,22,18,21,20,13,10,12,11,9,7,8,3,4,6,5,2,1/E:(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:39nSSO1O1OOO1O1O1NNNN2C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;;;s11;s1;s2s14;s14;s2s16;s7s10s11;s15;s8s11s12;s5s12s13;s6s9s16;s12;s5;s6;s10;s17;s19;s19;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:1.4455,.0525,1.856;3.6191,-1.5745,-1.3915;1.8449,1.3923,2.2298;1.6182,-1.0329,2.7934;-5.025,-1.1555,-1.1298;2.5182,2.7055,-1.6141;-.4476,-1.9379,.7456;-2.3293,1.8065,1.0493;.729,2.2009,-.3781;-.1834,.1912,1.5011;-2.1433,-.4538,.4725;-3.949,.5822,-.0805;-2.9213,-1.3823,-.1783;2.2196,-.3716,.3376;2.8207,-1.5851,.1279;2.4146,.5656,-.7336;3.165,.0301,-1.7329;-.8755,-.8245,.9054;2.9124,-2.8193,.9582;-2.7545,.7849,.547;-3.976,-.7205,-.4876;1.7897,1.9001,-.8636;-4.9747,1.58,-.2863;-4.9951,-2.5221,-1.5542;1.9688,3.9905,-1.9142;-.5658,1.1381,1.4935;3.4487,.491,-2.6666;1.9286,-3.1565,1.2749;3.3746,-3.6266,.3922;3.5197,-2.6526,1.8467;-5.1168,1.7717,-1.3476;-4.6603,2.5011,.1954;-5.9141,1.259,.1576;-4.9277,-3.1954,-.6998;-4.1597,-2.7031,-2.2305;-5.9308,-2.6906,-2.0781;1.039,3.9026,-2.4764;2.712,4.4952,-2.5249;1.7928,4.5705,-1.0086; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.2s) GEPOL surface points 1384 GEPOL Volume 2509.7832 GEPOL Surface-area 1253.6335 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.3s -2007.85400800 2769.70218488 -4777.55619288 -8268.18723419 3490.63104131 -0.04573100 -4009.41395515 2001.55994715 2.00314458 101.000127974601 101.000127974601 202.000255949202 -148.479999798857 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.7145 -2421.8487 -525.2771 -524.9557 -523.7204 -523.7130 -523.3563 -523.3259 -523.2974 -395.1648 -394.5710 -394.0128 -393.3965 -284.3037 -284.0506 -283.6830 -283.6062 -281.6494 -281.1261 -281.0990 -281.0328 -280.9383 -280.8357 -280.7500 -279.7459 -224.3078 -220.3360 -168.6810 -168.5956 -168.5818 -164.6432 -164.5229 -164.5009 -34.5279 -34.2428 -33.8937 -33.4639 -32.6610 -31.6782 -31.3460 -31.0819 -29.6466 -29.0155 -28.2968 -26.5460 -25.0034 -24.5915 -23.8643 -23.5639 -23.3960 -22.2583 -21.7762 -20.8556 -20.2196 -20.1002 -19.7846 -18.8939 -18.6471 -18.4944 -17.7480 -17.6915 -17.4662 -16.8973 -16.5901 -16.4199 -16.3929 -16.0813 -15.8731 -15.8087 -15.6884 -15.4811 -15.4236 -15.0437 -14.8508 -14.8012 -14.4558 -14.2899 -14.0044 -13.8898 -13.6926 -13.5521 -13.2826 -13.0625 -12.9905 -12.9254 -12.8011 -12.5433 -12.4365 -12.2960 -12.1005 -11.8136 -11.6967 -11.2930 -11.1820 -11.0309 -10.8696 -10.7713 -10.5975 -9.9580 -9.4157 -9.0855 0.7044 0.8675 1.4132 2.3080 3.1885 3.2562 3.4918 3.6948 3.7645 3.8595 3.9506 4.0490 4.2567 4.4221 4.4633 4.6632 4.9142 4.9672 5.1466 5.2742 5.3476 5.5658 5.6561 5.7122 5.7471 5.7746 5.8610 5.9361 5.9649 6.0490 6.2340 6.4443 6.4941 6.6974 6.7668 7.2778 7.3723 7.4826 7.6605 7.7446 7.8689 7.9724 8.1617 8.2385 8.3547 8.3915 8.4707 8.6413 8.8263 8.8752 8.9739 9.1940 9.2317 9.4107 9.5406 9.7547 9.7898 10.0467 10.1168 10.1752 10.3166 10.5272 10.6860 10.8192 10.8666 10.9825 11.2482 11.3704 11.3790 11.5545 11.8235 11.9417 12.0353 12.0921 12.2220 12.3663 12.4707 12.5764 12.7389 12.9577 13.0330 13.0703 13.1489 13.2157 13.4753 13.6072 13.7270 13.8167 13.9568 14.0077 14.0457 14.1743 14.1836 14.2989 14.4674 14.5085 14.6013 14.7366 14.8184 14.8828 14.9571 15.0311 15.0474 15.1487 15.2305 15.3627 15.5856 15.6286 15.7044 15.9092 16.0870 16.2060 16.2080 16.5365 16.6074 16.7264 17.0698 17.1973 17.2550 17.4738 17.8630 17.9354 18.0703 18.2218 18.2733 18.4662 18.6274 18.7506 18.9111 19.0581 19.1911 19.3683 19.4899 19.6006 19.7670 19.9708 20.0690 20.1127 20.3797 20.4805 20.5463 20.7094 20.8459 20.9264 21.0030 21.2597 21.3294 21.5907 21.7595 21.8472 22.2389 22.4501 22.6762 22.8218 22.9299 23.0193 23.2679 23.4305 23.4983 23.6863 23.8217 24.0515 24.0774 24.2019 24.4278 24.5824 24.6824 24.8281 25.0359 25.1688 25.2495 25.6316 25.8725 25.9684 26.1958 26.3590 26.5078 26.6117 26.8150 27.0109 27.0747 27.1071 27.3960 27.7229 27.7627 27.8505 28.0398 28.1658 28.3280 28.4990 28.6000 28.7219 28.9423 29.2104 29.2394 29.5706 29.7442 29.7710 29.7977 29.9938 30.3217 30.3718 30.5674 30.6034 30.7305 30.8894 31.0975 31.2019 31.5671 31.7171 31.8491 31.9590 32.1153 32.2813 32.3696 32.5799 32.6273 32.9776 33.0926 33.1560 33.4850 33.6598 33.7673 33.8788 34.3932 34.4679 34.8843 35.0181 35.0580 35.2278 35.5757 35.8266 35.8740 36.0225 36.2826 36.4776 36.6059 36.8365 37.0873 37.5628 37.8528 38.0454 38.1637 38.2988 38.4229 38.6703 38.8620 39.0872 39.3091 39.4465 39.7577 39.9014 40.0343 40.3146 40.6659 40.7289 40.7797 40.8478 41.1223 41.2231 41.5528 41.5666 41.6760 41.7404 41.8212 41.9172 42.0900 42.2264 42.3370 42.4147 42.5849 42.7886 42.9081 43.1773 43.2514 43.3373 43.5340 43.6139 43.6935 43.8577 43.9443 44.0480 44.2492 44.3852 44.4418 44.6194 44.7090 44.8617 44.9418 45.1452 45.4045 45.5500 45.5762 45.9052 46.0694 46.4100 46.4785 46.6907 46.8542 47.1664 47.3192 47.4525 47.5836 47.8020 47.9356 48.1138 48.3826 48.7019 48.9073 49.0710 49.1901 49.3193 49.5749 49.8341 50.3989 50.4406 50.5600 51.0405 51.3167 51.5122 51.7393 51.7797 51.9719 52.6256 52.7871 52.9519 53.1132 53.4807 53.6350 53.9005 53.9621 54.2467 54.3035 54.4957 54.7028 55.0177 55.3321 55.5052 55.6484 56.0675 56.3816 56.4107 56.5713 56.6630 56.8853 57.2040 57.4012 57.7817 58.2424 58.3300 58.5027 58.7042 59.2669 59.3490 59.8101 60.1057 60.3441 60.5629 60.6185 60.7580 61.0990 61.2391 61.4078 61.6197 62.2373 62.3735 62.6091 62.7131 63.1136 63.5653 63.6941 64.0049 64.2211 64.3637 64.6203 64.8349 65.3106 65.3895 65.4399 65.5666 66.1580 66.3867 66.6562 66.7058 67.1239 67.5708 67.7418 67.7733 67.8833 68.2811 68.5881 68.6987 68.8882 69.0434 69.2514 69.3146 69.8722 70.0394 70.2056 70.4743 70.6425 70.9106 71.1334 71.4390 71.6531 71.8938 72.2529 72.2923 72.4706 72.7346 72.8630 73.2231 73.5737 73.9144 74.2534 74.5624 74.8311 75.1847 75.5503 76.0379 76.3893 76.4724 76.8249 77.1263 77.2292 77.5135 77.7364 77.9830 78.1656 78.3285 78.4523 78.4923 78.5693 78.7737 78.8175 78.9572 79.0383 79.2787 79.6832 79.7931 80.0614 80.1529 80.2658 80.4930 80.5831 80.7243 80.8567 81.1030 81.2265 81.2660 81.3875 81.6850 81.9400 82.0541 82.3203 82.4958 82.5889 82.6889 82.8030 82.9541 83.1193 83.1570 83.4703 83.6580 83.7657 83.9444 84.1270 84.3169 84.3955 84.6210 84.8177 84.9581 85.0623 85.3091 85.4051 85.5818 85.6791 85.8009 85.9517 86.3010 86.4532 86.7352 86.8122 87.0683 87.2521 87.5263 87.7655 87.8721 88.0329 88.1297 88.2854 88.4706 88.4927 88.8533 89.2531 89.2918 89.4355 89.7408 89.7798 90.0225 90.0805 90.4318 90.5935 90.6738 90.8956 91.0544 91.4640 91.5433 91.7803 91.8485 92.1512 92.2458 92.4090 92.5468 92.6111 92.8801 92.9436 93.0648 93.1760 93.3200 93.4067 93.5945 93.9047 94.1766 94.2378 94.4920 94.7091 94.8700 95.0050 95.1384 95.4557 95.5576 95.5915 95.8914 96.0051 96.3500 96.4828 96.9605 97.0075 97.0386 97.1859 97.4557 97.5315 97.7068 97.8572 97.9781 98.0278 98.1729 98.4428 98.5736 98.7196 98.9459 99.2036 99.3201 99.4851 99.6488 99.9638 100.2378 100.4869 100.5463 100.9222 101.0802 101.3340 101.4272 101.7784 101.8722 102.2027 102.3659 102.6258 102.9009 103.1345 103.3495 103.7704 103.9243 104.1700 104.3739 104.4900 104.7865 105.0695 105.3986 105.6128 105.7942 106.1889 106.3099 106.4025 106.5711 106.7490 106.7776 107.0763 107.2419 107.3148 107.8543 108.4662 108.5817 108.9347 109.2556 109.6394 109.9853 110.0516 110.3300 110.5535 110.6785 110.8643 111.0990 111.2794 111.4485 111.7255 111.9764 112.0482 112.1885 112.5508 112.9222 113.3457 113.5548 113.7214 113.8251 113.9875 114.1310 114.2297 114.4296 114.5525 114.7142 115.0254 115.4075 115.4413 115.5847 115.9194 116.1470 116.3354 116.9530 116.9843 117.4567 117.7527 117.9616 118.2982 118.3885 118.5778 118.6318 119.0418 119.4166 119.6150 119.7309 120.0183 120.5281 120.6796 120.9590 121.1942 121.6056 121.9491 122.7410 123.3072 123.4561 123.6383 124.0258 124.2213 124.5390 124.7533 124.9618 125.3846 125.6105 125.8432 126.4025 126.6101 126.8499 126.9983 127.7038 128.0630 128.1884 128.9256 129.0978 129.9933 130.4800 130.9942 131.1267 131.3846 131.5131 131.9093 132.4996 132.5344 133.2649 133.6207 133.7760 134.2141 134.7665 134.8481 135.1349 135.4470 135.9883 136.0895 136.8276 136.8730 137.3033 137.6340 137.8719 137.9822 138.2575 138.6903 138.8084 138.9841 139.6813 140.0743 140.3682 140.7545 141.1032 141.2226 141.3309 141.5451 141.8540 142.0396 142.1937 142.2148 142.2860 142.4162 142.6062 142.6966 142.8703 143.0366 143.2199 143.3438 143.3848 143.5248 143.9263 143.9986 144.1375 144.2822 144.4260 144.6521 144.7649 145.0182 145.3396 145.4634 145.5949 145.7582 145.9276 145.9906 146.2981 146.3142 146.3882 146.8607 146.9510 147.2501 147.3751 147.6540 148.3040 148.5399 148.6501 148.8742 148.9861 149.1299 149.3520 149.4261 149.6677 149.7959 150.1514 150.4778 150.6261 150.9754 151.5193 151.6981 152.2825 152.4972 152.9745 153.0991 153.1009 153.4757 153.7881 153.9027 153.9469 154.1211 154.3099 154.5959 154.6991 154.7808 154.9521 155.6985 155.7411 156.1491 156.1700 156.9253 157.5351 158.1290 158.5258 159.0706 159.3347 160.3782 160.5530 160.9015 161.4568 162.3262 162.9307 163.8390 164.0658 164.5033 166.1835 166.3359 168.1937 168.6027 168.8286 169.3400 170.4759 171.0980 171.3025 172.4307 172.5716 173.9187 174.5043 174.7582 175.3464 176.4363 176.7623 177.0280 177.2641 177.4140 177.5730 178.5572 178.7107 179.8229 180.4916 182.1759 182.7341 184.8272 184.8468 185.1894 185.6620 185.8507 186.1604 186.3049 186.4307 186.5820 187.0672 187.6891 187.9423 188.1640 188.2403 188.5177 189.5412 189.9521 190.6893 190.9886 191.2583 191.7292 191.8767 192.4603 193.3703 193.5930 194.3095 195.3230 196.6103 196.8891 197.6149 199.0558 199.4734 201.5906 203.2715 204.2712 205.6004 205.6940 205.7555 206.9942 214.1330 216.4139 244.0962 259.9513 260.8310 261.3257 263.9239 276.3100 560.7196 610.1235 617.6544 627.9744 634.8420 639.1302 641.5988 642.3714 644.2702 645.2887 646.2781 646.9607 647.8317 651.1540 881.1813 891.8289 899.2994 904.6954 1192.7911 1198.4119 1198.7072 1200.5796 1200.9748 1205.6608 1207.8698 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.872542 0.112739 -0.500476 -0.491594 -0.301376 -0.279194 -0.422680 -0.485738 -0.441259 -0.201286 0.044410 -0.124051 -0.370463 -0.285195 0.127808 0.023708 -0.173182 0.346749 -0.197107 0.398016 0.432506 0.497285 -0.160837 -0.113919 -0.122007 0.217456 0.160060 0.114385 0.089675 0.116293 0.130933 0.114574 0.128492 0.121529 0.120925 0.133003 0.119751 0.129778 0.117743 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 15.1275 15.8873 8.5005 8.4916 8.3014 8.2792 8.4227 8.4857 8.4413 7.2013 6.9556 7.1241 7.3705 6.2852 5.8722 5.9763 6.1732 5.6533 6.1971 5.6020 5.5675 5.5027 6.1608 6.1139 6.1220 0.7825 0.8399 0.8856 0.9103 0.8837 0.8691 0.8854 0.8715 0.8785 0.8791 0.8670 0.8802 0.8702 0.8823 16.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 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 0.8725 0.1127 -0.5005 -0.4916 -0.3014 -0.2792 -0.4227 -0.4857 -0.4413 -0.2013 0.0444 -0.1241 -0.3705 -0.2852 0.1278 0.0237 -0.1732 0.3467 -0.1971 0.3980 0.4325 0.4973 -0.1608 -0.1139 -0.1220 0.2175 0.1601 0.1144 0.0897 0.1163 0.1309 0.1146 0.1285 0.1215 0.1209 0.1330 0.1198 0.1298 0.1177 5.8464 2.8055 1.9943 2.0101 2.1343 2.1368 2.1007 2.0313 2.0501 3.1360 3.1680 3.3165 2.8129 3.7950 3.7820 3.6435 4.1047 4.4279 3.8948 4.2734 4.1236 4.0470 3.8592 3.8371 3.8575 1.0479 1.0086 1.0093 1.0056 0.9988 0.9901 1.0137 0.9917 0.9943 0.9949 0.9911 0.9935 0.9942 0.9937 5.8464 2.8055 1.9943 2.0101 2.1343 2.1368 2.1007 2.0313 2.0501 3.1360 3.1680 3.3165 2.8129 3.7950 3.7820 3.6435 4.1047 4.4279 3.8948 4.2734 4.1236 4.0470 3.8592 3.8371 3.8575 1.0479 1.0086 1.0093 1.0056 0.9988 0.9901 1.0137 0.9917 0.9943 0.9949 0.9911 0.9935 0.9942 0.9937 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.8685 1.8783 0.9775 0.9382 1.2810 1.3239 1.2100 0.8683 1.2360 0.8703 1.9776 1.8311 1.8765 1.1834 0.8962 0.8840 1.0714 1.1415 1.2026 1.1529 0.8974 1.6830 1.5309 1.1179 0.9397 1.6468 0.9148 0.9412 0.9801 0.9774 0.9700 0.9755 0.9724 0.9762 0.9785 0.9785 0.9789 0.9797 0.9786 0.9801 0 2 0 3 0 9 0 13 1 14 1 16 4 20 4 23 5 21 5 24 6 17 7 19 8 21 9 17 9 25 10 12 10 17 10 19 11 19 11 20 11 22 12 20 13 14 13 15 14 18 15 16 15 21 16 26 18 27 18 28 18 29 22 30 22 31 22 32 23 33 23 34 23 35 24 36 24 37 24 38 -0.020890266 -2007.874898265841 -12.81045 10.74412 -2.06633 1.99714 -1.93733 0.05981 -10.10190 6.23916 -3.86274 4.38110 11.13587