Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 45 46 47 48 O O 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 H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:4.1501,-1.7792,1.1609;3.7459,-1.6869,-1.0299;-3.7835,-.238,.1465;-3.0571,1.0657,.4728;-3.6693,2.3147,-.1568;-2.75,3.5404,-.0905;-1.872,3.7706,-1.325;-2.9592,-1.452,.6063;-5.1815,-.2855,.7499;-1.0141,5.0164,-1.1333;-.9967,2.5757,-1.6889;-1.6533,-1.5474,-.1063;-.4547,-1.5716,.4859;.8287,-1.6224,-.2118;.7994,-1.5926,-1.7067;1.9382,-1.6756,.5571;3.3334,-1.7135,.1096;5.5621,-1.8091,.9118;6.2653,-1.8786,2.2436;-3.8816,-.3047,-.9451;-2.0168,.9782,.1529;-3.0192,1.1928,1.5616;-4.6148,2.5435,.3414;-3.9303,2.1108,-1.2019;-3.3544,4.4407,.0537;-2.1111,3.4699,.7983;-2.5453,3.9535,-2.1716;-3.5375,-2.3605,.4021;-2.8042,-1.413,1.6891;-5.1425,-.2053,1.8392;-5.8104,.5269,.383;-5.6892,-1.2211,.5063;-.3081,4.8863,-.3088;-1.6231,5.8944,-.9072;-.4323,5.2437,-2.029;-.382,2.8014,-2.5632;-.3186,2.3106,-.8736;-1.5853,1.6902,-1.935;-1.7194,-1.5789,-1.1907;-.4083,-1.5389,1.571;.316,-.6758,-2.0515;.2048,-2.4236,-2.0908;1.7824,-1.6464,-2.1569;1.8047,-1.6897,1.6329;5.8604,-.9125,.3634;5.8126,-2.6763,.2963;6.0002,-2.7814,2.7949;7.3426,-1.8967,2.0773;6.0404,-1.012,2.866; 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 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 1009 ENuc 1420.7423310969 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 2.523e-05 Time for diagonalization 0.330 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.323 sec Total time needed 0.665 sec 8 8 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 1 1 1 1 1 1 1 1 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:4.1501,-1.7792,1.1609;3.7459,-1.6869,-1.0299;-3.7835,-.238,.1465;-3.0571,1.0657,.4728;-3.6693,2.3147,-.1568;-2.75,3.5404,-.0905;-1.872,3.7706,-1.325;-2.9592,-1.452,.6063;-5.1815,-.2855,.7499;-1.0141,5.0164,-1.1333;-.9967,2.5757,-1.6889;-1.6533,-1.5474,-.1063;-.4547,-1.5716,.4859;.8287,-1.6224,-.2118;.7994,-1.5926,-1.7067;1.9382,-1.6756,.5571;3.3334,-1.7135,.1096;5.5621,-1.8091,.9118;6.2653,-1.8786,2.2436;-3.8816,-.3047,-.9451;-2.0168,.9782,.1529;-3.0192,1.1928,1.5616;-4.6148,2.5435,.3414;-3.9303,2.1108,-1.2019;-3.3544,4.4407,.0537;-2.1111,3.4699,.7983;-2.5453,3.9535,-2.1716;-3.5375,-2.3605,.4021;-2.8042,-1.413,1.6891;-5.1425,-.2053,1.8392;-5.8104,.5269,.383;-5.6892,-1.2211,.5063;-.3081,4.8863,-.3088;-1.6231,5.8944,-.9072;-.4323,5.2437,-2.029;-.382,2.8014,-2.5632;-.3186,2.3106,-.8736;-1.5853,1.6902,-1.935;-1.7194,-1.5789,-1.1907;-.4083,-1.5389,1.571;.316,-.6758,-2.0515;.2048,-2.4236,-2.0908;1.7824,-1.6464,-2.1569;1.8047,-1.6897,1.6329;5.8604,-.9125,.3634;5.8126,-2.6763,.2963;6.0002,-2.7814,2.7949;7.3426,-1.8967,2.0773;6.0404,-1.012,2.866; 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" 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:4.1501,-1.7792,1.1609;3.7459,-1.6869,-1.0299;-3.7835,-.238,.1465;-3.0571,1.0657,.4728;-3.6693,2.3147,-.1568;-2.75,3.5404,-.0905;-1.872,3.7706,-1.325;-2.9592,-1.452,.6063;-5.1815,-.2855,.7499;-1.0141,5.0164,-1.1333;-.9967,2.5757,-1.6889;-1.6533,-1.5474,-.1063;-.4547,-1.5716,.4859;.8287,-1.6224,-.2118;.7994,-1.5926,-1.7067;1.9382,-1.6756,.5571;3.3334,-1.7135,.1096;5.5621,-1.8091,.9118;6.2653,-1.8786,2.2436;-3.8816,-.3047,-.9451;-2.0168,.9782,.1529;-3.0192,1.1928,1.5616;-4.6148,2.5435,.3414;-3.9303,2.1108,-1.2019;-3.3544,4.4407,.0537;-2.1111,3.4699,.7983;-2.5453,3.9535,-2.1716;-3.5375,-2.3605,.4021;-2.8042,-1.413,1.6891;-5.1425,-.2053,1.8392;-5.8104,.5269,.383;-5.6892,-1.2211,.5063;-.3081,4.8863,-.3088;-1.6231,5.8944,-.9072;-.4323,5.2437,-2.029;-.382,2.8014,-2.5632;-.3186,2.3106,-.8736;-1.5853,1.6902,-1.935;-1.7194,-1.5789,-1.1907;-.4083,-1.5389,1.571;.316,-.6758,-2.0515;.2048,-2.4236,-2.0908;1.7824,-1.6464,-2.1569;1.8047,-1.6897,1.6329;5.8604,-.9125,.3634;5.8126,-2.6763,.2963;6.0002,-2.7814,2.7949;7.3426,-1.8967,2.0773;6.0404,-1.012,2.866; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 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 2948 GEPOL Volume 2112.5977 GEPOL Surface-area 1292.8403 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -816.42686290 1420.74233110 -2237.16919400 -3926.81919689 1689.65000289 -0.01680754 -1628.87056715 812.44370425 2.00490269 74.000133808207 74.000133808207 148.000267616415 -82.310595897307 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.5139 -522.8659 -283.2145 -280.9793 -280.6117 -279.8118 -279.6573 -279.5652 -279.4947 -279.3946 -279.3883 -279.2541 -279.2349 -279.0970 -279.0720 -279.0270 -278.9817 -278.9231 -278.9210 -33.4246 -30.8454 -26.0598 -25.4985 -25.0195 -24.4121 -23.8528 -23.1102 -22.4253 -21.6160 -21.5063 -21.2044 -20.6720 -19.3886 -18.9806 -18.2043 -18.0293 -17.8042 -17.3102 -16.4879 -16.3000 -15.8643 -15.5411 -15.4315 -15.1302 -14.7548 -14.4825 -14.4585 -14.2409 -13.9849 -13.9199 -13.7104 -13.4205 -13.2370 -13.0863 -12.9562 -12.8288 -12.7263 -12.6870 -12.3485 -12.3420 -12.1509 -12.0851 -11.8498 -11.6875 -11.4884 -11.2283 -11.0511 -10.9404 -10.8710 -10.8446 -10.4969 -10.3914 -10.1699 -8.6006 0.3110 3.1672 3.2470 3.5478 3.6235 3.6660 3.7117 4.2942 4.3436 4.4913 4.5994 4.6998 4.7766 4.7896 4.8785 5.1771 5.2473 5.3286 5.3432 5.5283 5.5292 5.6554 5.7108 5.8355 5.9645 6.0500 6.2020 6.2575 6.2609 6.3585 6.5533 6.6615 6.7211 6.8326 7.0203 7.1171 7.2246 7.3418 7.5057 7.6639 7.7224 7.8045 7.9040 8.1546 8.2522 8.3398 8.4810 8.6499 8.8230 8.8996 9.0312 9.0499 9.2663 9.3589 9.5116 9.6113 9.7945 9.8966 10.0129 10.3218 10.4253 10.5438 10.7318 10.7876 10.9215 11.0876 11.1490 11.2170 11.3208 11.4901 11.7585 11.8053 12.0026 12.2291 12.2415 12.4229 12.5265 12.6232 12.6995 12.9093 12.9571 13.1136 13.2483 13.2887 13.4690 13.5751 13.6246 13.7771 13.8962 14.0287 14.0564 14.1250 14.2068 14.3939 14.4702 14.4989 14.6062 14.6511 14.7061 14.7893 14.9084 14.9914 15.0188 15.1585 15.2213 15.3140 15.4143 15.5367 15.5696 15.6460 15.7106 15.8274 15.9038 15.9563 16.0222 16.0993 16.3634 16.3971 16.5509 16.6346 16.7922 16.9241 17.0589 17.1926 17.2597 17.5616 17.6266 17.8522 18.0110 18.0936 18.2075 18.3016 18.5084 18.6805 18.7836 19.0252 19.0932 19.2016 19.3145 19.4935 19.5118 19.8650 20.0290 20.1630 20.2823 20.6339 20.7777 20.9479 21.0757 21.3973 21.4312 21.6727 21.8861 22.1141 22.2608 22.3036 22.6805 22.8025 23.0708 23.2419 23.4576 23.6897 23.8146 24.1314 24.3047 24.5822 24.7622 24.8879 24.9403 25.1679 25.2810 25.4889 25.5889 25.6417 25.9425 26.0285 26.1390 26.3125 26.4936 26.8002 26.9096 27.1256 27.2525 27.3636 27.5273 27.6593 27.7686 28.0744 28.1711 28.2098 28.3575 28.6674 28.8507 28.8597 28.9048 29.1498 29.3284 29.3830 29.5428 29.5908 29.6842 29.8447 29.8747 30.2351 30.3890 30.5304 30.5571 30.6429 30.8346 31.0135 31.1922 31.2761 31.5183 31.6338 31.7605 31.8732 32.0287 32.2829 32.3495 32.4427 32.7205 32.7917 32.9423 33.1354 33.1668 33.3940 33.5417 33.5946 33.7546 33.9082 34.1860 34.2477 34.4165 34.5311 34.6334 34.8234 34.9173 35.0128 35.2200 35.2764 35.4188 35.5733 35.6934 35.8714 36.1101 36.3598 36.4405 36.7025 36.7977 37.0683 37.0817 37.3378 37.3970 37.7330 37.9803 38.0313 38.0932 38.1877 38.3141 38.6856 39.0218 39.1085 39.2840 39.3120 39.5361 39.7018 39.7919 40.0777 40.1665 40.2049 40.3994 40.5861 40.6676 40.7300 41.1038 41.1740 41.2318 41.4269 41.5555 41.6162 41.8055 41.8808 41.8955 42.1196 42.2199 42.3408 42.3919 42.5870 42.6545 42.7719 42.8695 42.8968 43.0199 43.1333 43.2532 43.3743 43.5914 43.7096 43.7155 44.1150 44.2405 44.2805 44.4673 44.5060 44.5278 44.7319 44.8213 45.0903 45.1616 45.2680 45.3643 45.3759 45.7369 45.8060 45.8320 46.0599 46.1289 46.3053 46.4431 46.6665 46.6915 46.9843 47.0379 47.4053 47.6795 47.9561 48.0693 48.0857 48.3900 48.7730 48.8790 49.0555 49.2533 49.3554 49.7010 49.7751 50.1282 50.3166 50.5588 50.7748 50.9544 51.3417 51.7837 51.9309 52.2531 52.3764 52.6580 53.3022 53.8188 54.1039 54.2501 54.4528 54.8267 55.0041 55.3553 55.8407 56.6898 56.8737 57.0580 57.2473 57.5288 58.0349 58.2428 58.4056 58.7460 59.1296 59.2741 59.6783 59.7899 60.2824 60.3851 60.5570 60.6727 60.9478 61.1422 61.4022 61.6166 61.7510 62.4186 62.6410 62.7940 63.3112 63.6823 63.9603 64.3102 64.5206 65.1483 65.3849 65.9259 66.2288 66.2531 67.1523 67.4338 67.9059 68.9310 69.1424 69.2688 69.6248 69.7712 70.4113 70.4986 70.7300 70.8503 71.2606 71.3940 71.4529 71.5896 71.7804 71.9346 71.9948 72.1360 72.3030 72.5688 72.6112 72.7736 72.9461 73.1382 73.1954 73.3818 73.7173 74.1026 74.3693 74.4824 74.7610 74.9928 75.1544 75.2400 75.3480 75.7914 76.1284 76.3709 76.5155 76.9307 76.9449 77.0931 77.4243 77.7314 77.8951 77.9175 78.3155 78.5230 78.7663 78.8280 78.9081 79.0806 79.2572 79.2790 79.3314 79.4820 79.7264 79.7507 79.8617 80.4144 80.4667 80.5922 80.6881 80.7852 80.8540 80.8968 81.0515 81.1966 81.3130 81.6903 81.7466 81.8246 81.9227 82.0041 82.1703 82.2504 82.4874 82.5583 82.6841 82.9973 83.2189 83.2406 83.4008 83.6773 83.9529 84.0621 84.1513 84.1871 84.3806 84.4930 84.6406 84.7564 84.9184 85.0077 85.2945 85.4070 85.4692 85.5919 85.7388 85.9515 86.0680 86.1540 86.4369 86.5875 86.6460 86.7276 86.9297 87.0459 87.2482 87.3538 87.4093 87.6226 87.7808 87.9629 88.1493 88.1859 88.3767 88.5578 88.8156 88.9857 89.0754 89.1989 89.3396 89.4341 89.5190 89.7105 89.7354 89.9463 90.0167 90.1575 90.2738 90.3903 90.7188 90.8181 90.8942 91.2542 91.4059 91.4709 91.7295 91.9410 92.2326 92.3507 92.3938 92.5720 92.5983 92.8123 93.1292 93.1937 93.3119 93.5234 93.6325 93.8617 93.9203 94.1192 94.3026 94.6223 94.7272 94.8217 94.9781 95.2394 95.3835 95.4160 95.6267 95.6619 95.8106 95.9331 96.2563 96.4359 96.6044 96.8379 96.9007 96.9986 97.3506 97.5491 97.7178 97.8887 97.9599 98.0821 98.1361 98.3955 98.5936 98.6499 98.8486 98.9217 99.0977 99.3090 99.4036 99.5740 99.6672 99.7518 99.7862 100.2386 100.4402 100.5563 100.6996 100.8915 101.0427 101.1910 101.4442 101.6606 101.8320 101.9631 102.0119 102.3050 102.4973 102.5239 102.6341 102.8362 102.9169 103.1702 103.2838 103.5800 103.6171 103.7306 103.9800 104.2546 104.5763 104.5933 104.9223 105.0856 105.1638 105.2655 105.4462 105.9303 105.9696 106.3826 106.5228 106.8003 106.8176 106.9527 107.1089 107.2727 107.3113 107.5944 107.7398 107.8091 108.1523 108.3185 108.6277 108.6787 108.7996 109.0278 109.1206 109.2823 109.3997 109.5186 109.5925 109.7365 110.0426 110.1546 110.2553 110.5508 110.6979 110.7819 110.9074 111.1197 111.1762 111.3729 111.4442 111.5774 111.7065 111.7681 111.8539 112.0132 112.2017 112.3854 112.5780 112.6326 112.9127 113.1126 113.2414 113.4040 113.4791 113.6305 113.8047 113.9255 114.0896 114.1341 114.2758 114.5755 114.7088 114.8338 114.8904 114.9763 115.1165 115.1774 115.2877 115.6398 115.7708 115.8817 116.1938 116.3321 116.4266 116.6289 116.7081 116.7780 116.9872 117.1235 117.2495 117.4252 117.5462 117.6709 117.6984 117.9307 118.1903 118.3305 118.4159 118.5726 118.8259 119.1474 119.1716 119.4913 119.5809 119.9643 120.1697 120.2301 120.3739 120.4306 120.7101 120.9634 121.0673 121.1159 121.2843 121.4088 121.4619 121.6149 121.8885 121.9626 122.0901 122.2661 122.3886 122.5640 122.7268 122.8517 123.2342 123.4194 123.8532 124.0777 124.2860 124.2937 124.5292 124.7350 125.0829 125.4051 125.8142 126.0925 126.5488 126.8423 126.8816 126.9173 127.1031 127.3004 127.3298 127.7400 127.9590 128.3036 128.4049 128.8657 129.0740 129.2206 129.4874 129.5707 129.7545 129.8143 130.0675 130.5850 130.7495 131.1905 131.2599 131.5020 131.6760 131.7472 132.1718 132.1957 132.7462 132.9062 133.1846 133.2258 133.4384 133.4929 133.6063 133.7343 133.8128 133.8471 134.0507 134.7395 134.8337 134.9408 135.0867 135.4163 135.5903 135.7426 135.8590 136.1221 136.6032 136.6780 136.9119 137.2490 137.6386 137.8861 138.0646 138.1521 138.5313 138.7106 138.9871 139.6814 139.8209 140.1436 140.3877 140.8420 141.0748 141.2269 141.4340 141.7330 142.0669 142.3771 142.6584 142.7393 142.8861 143.0508 143.2381 143.3953 143.7129 143.8611 143.9214 144.5814 144.8790 145.1025 145.3445 145.5984 145.8559 145.9224 146.4955 146.6224 147.2677 147.4385 147.5324 147.6825 147.9877 148.2199 148.2214 148.3417 148.5391 148.8489 148.9730 149.0983 149.2019 149.4023 149.4639 149.6493 149.8979 150.1584 150.5842 150.7913 150.8936 151.1521 151.4340 151.5532 151.6255 151.8523 152.3072 152.5351 152.7853 152.8576 153.1095 153.1959 153.2554 153.7040 153.8169 154.0793 154.1482 154.2686 154.5414 154.8049 154.9596 155.0651 155.2996 155.5944 155.8579 156.4001 156.7496 157.0410 157.2573 157.4105 157.4492 157.7029 157.7321 157.9064 157.9525 158.3675 158.5199 158.8502 159.1058 159.5029 159.7629 159.9504 160.3674 160.6129 160.9377 161.7526 162.1184 162.1430 163.2003 164.1152 164.9678 166.7155 168.2695 172.2427 172.2802 173.0272 176.0958 178.1980 178.4508 182.9594 186.2734 186.6765 187.8182 192.1250 193.6648 196.1022 199.1856 205.5308 206.9992 625.6498 629.9900 633.8795 634.4969 636.3521 637.7041 638.0148 639.9670 640.3926 642.7099 643.3606 643.9410 646.4190 646.5638 648.1820 649.5132 651.8509 1198.7767 1210.1672 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 45 46 47 48 O O 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 H H H H H H H H -0.286531 -0.486349 0.078215 -0.195036 -0.127429 -0.188924 0.093934 -0.114297 -0.313956 -0.300241 -0.313947 -0.139107 -0.143242 0.015844 -0.255562 -0.170787 0.462853 0.040418 -0.251868 0.040484 0.075929 0.077691 0.084194 0.067135 0.083320 0.066346 0.026813 0.095005 0.079994 0.083694 0.093387 0.091547 0.080969 0.087536 0.089058 0.099848 0.084125 0.080394 0.122158 0.111349 0.099321 0.104955 0.109282 0.113035 0.093796 0.092810 0.087205 0.087615 0.087020 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 O O 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 H H H H H H H H 8.2865 8.4863 5.9218 6.1950 6.1274 6.1889 5.9061 6.1143 6.3140 6.3002 6.3139 6.1391 6.1432 5.9842 6.2556 6.1708 5.5371 5.9596 6.2519 0.9595 0.9241 0.9223 0.9158 0.9329 0.9167 0.9337 0.9732 0.9050 0.9200 0.9163 0.9066 0.9085 0.9190 0.9125 0.9109 0.9002 0.9159 0.9196 0.8778 0.8887 0.9007 0.8950 0.8907 0.8870 0.9062 0.9072 0.9128 0.9124 0.9130 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2865 -0.4863 0.0782 -0.1950 -0.1274 -0.1889 0.0939 -0.1143 -0.3140 -0.3002 -0.3139 -0.1391 -0.1432 0.0158 -0.2556 -0.1708 0.4629 0.0404 -0.2519 0.0405 0.0759 0.0777 0.0842 0.0671 0.0833 0.0663 0.0268 0.0950 0.0800 0.0837 0.0934 0.0915 0.0810 0.0875 0.0891 0.0998 0.0841 0.0804 0.1222 0.1113 0.0993 0.1050 0.1093 0.1130 0.0938 0.0928 0.0872 0.0876 0.0870 2.1194 2.0190 3.7727 3.8929 3.8501 3.9022 3.8122 3.9163 3.9503 3.9360 3.9358 3.8755 3.8863 3.6959 3.9174 3.7803 4.1680 3.8501 3.9696 1.0243 0.9961 1.0177 1.0058 1.0083 1.0063 1.0087 1.0177 1.0060 1.0161 1.0016 1.0016 1.0048 1.0033 1.0051 1.0052 1.0067 0.9996 1.0019 1.0051 1.0234 0.9959 0.9967 1.0377 1.0325 0.9964 0.9965 1.0034 1.0067 1.0035 2.1194 2.0190 3.7727 3.8929 3.8501 3.9022 3.8122 3.9163 3.9503 3.9360 3.9358 3.8755 3.8863 3.6959 3.9174 3.7803 4.1680 3.8501 3.9696 1.0243 0.9961 1.0177 1.0058 1.0083 1.0063 1.0087 1.0177 1.0060 1.0161 1.0016 1.0016 1.0048 1.0033 1.0051 1.0052 1.0067 0.9996 1.0019 1.0051 1.0234 0.9959 0.9967 1.0377 1.0325 0.9964 0.9965 1.0034 1.0067 1.0035 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.2006 0.8590 1.8485 0.9373 0.9164 0.9319 1.0177 0.9154 1.0269 0.9882 0.9116 1.0028 1.0191 0.9421 1.0057 1.0035 0.9421 0.9374 1.0107 0.9603 0.9952 1.0047 0.9885 0.9988 1.0029 0.9878 0.9978 1.0000 0.9970 0.9892 0.9919 1.8407 0.9793 1.0634 0.9728 0.9330 1.6702 0.9830 0.9864 0.9920 1.0917 0.9851 0.9756 0.9819 0.9818 0.9898 0.9881 0.9897 0 16 0 17 1 16 2 3 2 7 2 8 2 19 3 4 3 20 3 21 4 5 4 22 4 23 5 6 5 24 5 25 6 9 6 10 6 26 7 11 7 27 7 28 8 29 8 30 8 31 9 32 9 33 9 34 10 35 10 36 10 37 11 12 11 38 12 13 12 39 13 14 13 15 14 40 14 41 14 42 15 16 15 43 17 18 17 44 17 45 18 46 18 47 18 48 -0.020307882 -816.447170782422 -18.92731 17.96025 -0.96706 16.85721 -16.76120 0.09602 -0.95852 1.57786 0.61933 1.15238 2.92913