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 O O 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 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 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 3 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;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;s20;/rC:3.6861,-.4476,-.0235;3.1011,-2.235,1.1807;-4.3168,-.2932,-.4002;-3.695,.8618,.3861;-2.9376,1.8821,-.455;-2.3437,3.0034,.3896;-1.5554,4.0568,-.3921;-3.2768,-1.0784,-1.2231;-5.1059,-1.2101,.528;-1.1345,5.1951,.5305;-.3336,3.4647,-1.0876;-2.126,-1.5769,-.4153;-.8599,-1.1966,-.6202;.3006,-1.637,.1486;.0756,-2.6352,1.2383;1.4867,-1.0799,-.1811;2.7928,-1.3498,.4173;5.0271,-.5795,.433;5.7279,-1.6632,-.2438;6.3195,-2.5339,-.8211;-5.0218,.1309,-1.1244;-4.4919,1.3734,.937;-3.0212,.4547,1.1494;-2.1396,1.3812,-1.0074;-3.609,2.3065,-1.2102;-1.6875,2.5696,1.1543;-3.1528,3.5006,.9364;-2.2172,4.472,-1.1623;-2.9063,-.4616,-2.0448;-3.7849,-1.9324,-1.6846;-5.9004,-.6605,1.0366;-5.5753,-2.0285,-.0216;-4.4738,-1.6513,1.3018;-.467,4.8357,1.3183;-1.9954,5.6592,1.0163;-.6043,5.9783,-.0153;-.6001,2.7158,-1.8348;.2405,4.2382,-1.6019;.3351,2.986,-.3666;-2.3585,-2.2764,.3823;-.6558,-.493,-1.423;.9775,-2.8895,1.7813;-.3441,-3.5556,.8278;-.6539,-2.2503,1.9533;1.4935,-.3373,-.971;5.0696,-.7146,1.516;5.508,.3711,.2017;6.8459,-3.3136,-1.3256; 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 1288 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 1012 ENuc 1495.7629654669 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 1.596e-05 Time for diagonalization 0.172 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.166 sec Total time needed 0.342 sec 8 8 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 1 1 1 1 1 1 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;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;s20;/rC:3.6861,-.4476,-.0235;3.1011,-2.235,1.1807;-4.3168,-.2932,-.4002;-3.695,.8618,.3861;-2.9376,1.8821,-.455;-2.3437,3.0034,.3896;-1.5554,4.0568,-.3921;-3.2768,-1.0784,-1.2231;-5.1059,-1.21,.528;-1.1345,5.1951,.5305;-.3336,3.4647,-1.0876;-2.126,-1.5769,-.4153;-.8599,-1.1966,-.6202;.3006,-1.637,.1486;.0756,-2.6352,1.2383;1.4867,-1.0799,-.1811;2.7928,-1.3498,.4173;5.0271,-.5795,.433;5.7279,-1.6632,-.2438;6.3195,-2.5339,-.8211;-5.0218,.1309,-1.1244;-4.4919,1.3734,.937;-3.0212,.4547,1.1494;-2.1396,1.3812,-1.0074;-3.609,2.3065,-1.2102;-1.6875,2.5696,1.1543;-3.1528,3.5006,.9364;-2.2172,4.472,-1.1623;-2.9063,-.4616,-2.0448;-3.7849,-1.9324,-1.6846;-5.9004,-.6605,1.0366;-5.5753,-2.0285,-.0216;-4.4738,-1.6513,1.3018;-.467,4.8357,1.3183;-1.9954,5.6592,1.0163;-.6043,5.9783,-.0153;-.6001,2.7158,-1.8348;.2405,4.2382,-1.6019;.3351,2.986,-.3666;-2.3585,-2.2764,.3823;-.6558,-.493,-1.423;.9775,-2.8895,1.7813;-.3441,-3.5556,.8278;-.6539,-2.2503,1.9533;1.4935,-.3373,-.971;5.0696,-.7146,1.516;5.508,.3711,.2017;6.8459,-3.3136,-1.3256; 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" 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;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;s20;/rC:3.6861,-.4476,-.0235;3.1011,-2.235,1.1807;-4.3168,-.2932,-.4002;-3.695,.8618,.3861;-2.9376,1.8821,-.455;-2.3437,3.0034,.3896;-1.5554,4.0568,-.3921;-3.2768,-1.0784,-1.2231;-5.1059,-1.2101,.528;-1.1345,5.1951,.5305;-.3336,3.4647,-1.0876;-2.126,-1.5769,-.4153;-.8599,-1.1966,-.6202;.3006,-1.637,.1486;.0756,-2.6352,1.2383;1.4867,-1.0799,-.1811;2.7928,-1.3498,.4173;5.0271,-.5795,.433;5.7279,-1.6632,-.2438;6.3195,-2.5339,-.8211;-5.0218,.1309,-1.1244;-4.4919,1.3734,.937;-3.0212,.4547,1.1494;-2.1396,1.3812,-1.0074;-3.609,2.3065,-1.2102;-1.6875,2.5696,1.1543;-3.1528,3.5006,.9364;-2.2172,4.472,-1.1623;-2.9063,-.4616,-2.0448;-3.7849,-1.9324,-1.6846;-5.9004,-.6605,1.0366;-5.5753,-2.0285,-.0216;-4.4738,-1.6513,1.3018;-.467,4.8357,1.3183;-1.9954,5.6592,1.0163;-.6043,5.9783,-.0153;-.6001,2.7158,-1.8348;.2405,4.2382,-1.6019;.3351,2.986,-.3666;-2.3585,-2.2764,.3823;-.6558,-.493,-1.423;.9775,-2.8895,1.7813;-.3441,-3.5556,.8278;-.6539,-2.2503,1.9533;1.4935,-.3373,-.971;5.0696,-.7146,1.516;5.508,.3711,.2017;6.8459,-3.3136,-1.3256; 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 2938 GEPOL Volume 2182.4684 GEPOL Surface-area 1330.1302 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -853.24667660 1495.76296547 -2349.00964206 -4125.94020131 1776.93055925 -0.02213457 -1702.39435627 849.14767967 2.00482719 75.999848456424 75.999848456424 151.999696912847 -85.608522903985 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.7872 -523.0560 -283.3804 -281.8208 -280.6831 -280.0162 -279.8342 -279.7502 -279.7201 -279.5898 -279.5211 -279.3853 -279.3852 -279.3078 -279.0992 -279.0689 -279.0602 -278.9888 -278.9275 -278.9251 -33.6805 -31.0959 -26.1214 -25.5279 -25.0629 -24.8385 -23.9431 -23.3043 -23.0157 -22.1240 -21.5746 -21.4463 -21.1899 -20.0464 -19.1770 -18.7654 -17.9582 -17.7371 -17.3970 -17.3577 -16.5738 -16.4226 -16.2261 -15.7802 -15.6005 -15.1450 -14.7953 -14.6804 -14.5396 -14.4130 -14.2920 -13.9730 -13.9450 -13.5090 -13.2468 -13.1222 -12.9629 -12.7871 -12.7214 -12.6457 -12.1525 -12.1325 -12.0408 -11.7586 -11.5113 -11.4251 -11.2937 -10.9956 -10.8935 -10.8506 -10.7377 -10.6372 -10.4044 -10.3720 -10.1162 -8.6498 0.2152 2.5911 3.0624 3.1080 3.1841 3.3834 3.6849 3.7090 3.9333 4.1827 4.2740 4.4085 4.5336 4.6965 4.7833 4.9409 4.9778 5.1922 5.2899 5.3471 5.4887 5.6117 5.7385 5.7868 5.8467 5.9090 6.0198 6.1004 6.3384 6.3708 6.4582 6.6476 6.7095 6.7659 6.9436 7.0364 7.1634 7.3494 7.5008 7.5602 7.5975 7.7184 7.8060 7.8985 7.9426 8.1613 8.2297 8.2830 8.3533 8.6254 8.6719 8.7495 8.8513 9.0371 9.1862 9.3064 9.5187 9.6011 9.7869 9.8550 10.0933 10.3198 10.4620 10.5726 10.7166 10.7667 10.8900 11.1997 11.2360 11.3236 11.4872 11.6233 11.8019 11.8894 11.9811 12.1004 12.3136 12.4036 12.4211 12.7086 12.8031 12.8295 12.8553 12.9520 13.2004 13.2140 13.3689 13.4347 13.6940 13.7192 13.7276 13.8508 13.9402 14.0841 14.2216 14.2774 14.4223 14.4834 14.5954 14.6452 14.7083 14.7770 14.8632 14.9723 15.0816 15.1505 15.2361 15.2818 15.3638 15.5041 15.5534 15.6928 15.7635 15.7893 15.8726 16.0682 16.1154 16.2607 16.3611 16.4973 16.6167 16.7148 16.7922 16.9029 16.9559 17.1399 17.3379 17.5489 17.6619 17.7277 17.8573 18.1371 18.3310 18.4057 18.5347 18.7396 18.7629 18.8890 19.0840 19.2977 19.4101 19.6318 19.7118 19.8272 20.0153 20.0687 20.3390 20.3815 20.5139 20.7983 21.0428 21.1180 21.2699 21.5089 21.8912 21.9259 22.1918 22.3838 22.4247 22.5290 22.6052 22.7571 22.9261 23.1279 23.6305 23.8241 24.0408 24.0608 24.2632 24.6070 24.6809 24.8739 24.9215 25.1311 25.4440 25.5048 25.6620 25.9418 26.0721 26.2414 26.2681 26.3586 26.5602 26.8640 27.0849 27.1534 27.3903 27.4609 27.8335 27.9389 28.0814 28.1331 28.2925 28.4495 28.5650 28.6466 28.7205 28.9070 29.1116 29.1780 29.2488 29.3129 29.4921 29.7251 29.8399 29.9169 30.0140 30.1146 30.1832 30.4672 30.6014 30.7476 30.9388 30.9874 31.0472 31.4213 31.6409 31.7189 31.9206 31.9887 32.2284 32.4541 32.4755 32.5385 32.6658 32.7956 33.0065 33.1355 33.3047 33.4267 33.4926 33.6221 33.7168 33.8322 34.0648 34.1227 34.3206 34.4138 34.6602 34.7854 34.9422 35.1624 35.1760 35.4997 35.6014 35.8866 35.9367 36.2717 36.4027 36.5492 36.6618 36.6962 36.9881 37.0060 37.2217 37.4852 37.5292 37.6707 37.8866 38.1604 38.3531 38.4350 38.5588 38.6567 38.8620 38.9551 39.2913 39.3020 39.4056 39.4878 39.8145 39.8717 40.2502 40.3057 40.3361 40.4918 40.5929 40.7054 40.9373 41.0898 41.2242 41.4314 41.4946 41.6693 41.7892 41.8779 41.9752 42.2393 42.3319 42.3511 42.5287 42.6698 42.7695 42.7992 42.9307 43.1052 43.1271 43.3499 43.4449 43.6073 43.8267 43.8696 43.9385 44.0953 44.1669 44.2647 44.3838 44.6313 44.7183 44.7875 44.9047 44.9361 45.0738 45.3208 45.3589 45.7060 45.8251 45.9022 46.0841 46.1231 46.4277 46.5924 46.8063 46.9360 46.9898 47.0978 47.2675 47.5135 47.7171 47.8408 48.3432 48.4377 48.5210 48.6536 48.9497 49.0964 49.2650 49.5685 49.9671 50.1736 50.4625 50.6970 51.0502 51.3150 51.3864 51.8262 51.9261 52.2782 52.4222 52.7997 52.9744 53.1340 53.4421 53.5338 53.8619 54.0278 54.2526 55.0592 55.2423 55.4154 56.2560 56.5878 56.8983 57.3951 57.5225 57.7384 57.9750 58.3105 58.7692 59.1862 59.2572 59.4436 59.8243 60.0787 60.2364 60.4035 60.4990 60.9589 61.0982 61.3889 61.5523 61.7640 62.1364 62.7625 63.2557 63.3223 63.4722 63.7944 63.9959 64.4532 65.0331 65.1840 65.4709 65.7612 66.0753 66.5614 66.6117 67.1321 67.5192 68.4369 68.7658 69.1205 69.3333 69.5039 69.7253 70.0751 70.2516 70.5844 70.7474 70.9911 71.2522 71.3308 71.4705 71.5721 71.7603 71.8439 71.9757 72.2996 72.4225 72.5166 73.0607 73.2044 73.4587 73.6917 73.9192 74.1325 74.2099 74.4254 74.6522 74.8811 74.9202 75.1087 75.2897 75.6000 75.8407 76.0942 76.4521 76.4809 76.5656 76.8750 77.1630 77.2678 77.3022 77.7045 77.8014 78.1798 78.3921 78.6448 78.7019 79.0542 79.0705 79.1928 79.3294 79.3423 79.5433 79.6517 79.7602 79.8429 79.9515 80.1529 80.2976 80.4158 80.7071 80.8608 80.9307 80.9691 81.1358 81.2259 81.3661 81.4913 81.6312 81.7591 82.0391 82.1038 82.2294 82.4052 82.5474 82.5688 82.7607 82.8340 83.0285 83.0834 83.1732 83.3982 83.5645 83.5727 83.6624 83.8618 83.9182 84.0934 84.1831 84.3458 84.6884 84.8523 84.9107 85.0191 85.1256 85.2383 85.3234 85.3729 85.5690 85.6765 85.7407 85.9152 86.1303 86.2406 86.2740 86.4129 86.4372 86.6053 86.9081 87.0493 87.2291 87.2906 87.6105 87.6620 87.8446 87.9161 88.2141 88.4078 88.6668 88.7394 88.8021 88.8542 88.8941 88.9687 89.2731 89.5482 89.6348 89.7673 89.9190 90.0527 90.1442 90.3355 90.4042 90.5230 90.6870 90.9365 91.1856 91.2836 91.4152 91.6078 91.7043 91.9217 92.2303 92.4300 92.5162 92.6516 92.7063 92.9406 93.0843 93.1351 93.3337 93.4209 93.5267 93.6643 93.8789 94.0555 94.1748 94.4506 94.5908 94.6368 94.6592 95.0280 95.1623 95.4730 95.6078 95.7214 95.7566 96.1549 96.3103 96.4161 96.5615 96.6710 96.8005 96.9982 97.3353 97.4495 97.6543 97.7145 97.8256 97.9220 98.3056 98.4782 98.5565 98.6898 98.8805 99.0269 99.1341 99.2628 99.3947 99.6512 99.7314 99.9793 100.1267 100.1834 100.5151 100.5395 100.7598 100.9453 101.1383 101.5769 101.6599 101.8183 102.0230 102.1732 102.2315 102.3084 102.5177 102.7239 102.9606 103.0237 103.2734 103.3712 103.5168 103.6359 103.6793 103.8818 104.0091 104.4151 104.5861 104.8882 104.9564 105.2066 105.2570 105.4653 105.5759 105.8050 106.2328 106.3196 106.7929 106.8535 107.0380 107.0640 107.7331 107.8920 107.9704 108.0093 108.2099 108.4592 108.5571 108.6708 108.7890 108.9741 109.1294 109.2147 109.3619 109.5449 109.8635 109.9060 110.0528 110.1608 110.4363 110.6594 110.6932 110.8012 110.8594 111.1361 111.4356 111.5007 111.5474 111.7646 111.7966 112.1507 112.2857 112.5036 112.6983 112.9491 113.0742 113.1738 113.2230 113.3989 113.6643 113.6911 113.8641 113.9852 114.1391 114.2591 114.3808 114.5053 114.6684 114.8493 114.9982 115.1827 115.3152 115.3950 115.5752 115.7639 115.9652 116.1796 116.2268 116.3704 116.5065 116.6539 116.7460 116.8330 116.8937 117.1716 117.2503 117.4408 117.6132 117.6890 117.8177 117.9468 118.0596 118.4320 118.5787 118.7798 118.9573 119.0040 119.1451 119.3738 119.4945 119.9378 120.0708 120.2565 120.3712 120.7592 120.8035 120.8836 120.9356 121.1060 121.2816 121.5647 121.6463 121.9774 122.0334 122.1282 122.2467 122.6098 122.6735 122.7780 123.0650 123.3260 123.6873 123.9109 124.0504 124.3115 124.4018 124.6374 125.0118 125.4932 125.8539 126.0070 126.2818 126.6350 126.8849 126.9948 127.2296 127.5035 127.7241 127.7401 128.1603 128.4634 128.5414 128.5648 128.8978 129.2550 129.6070 129.7109 129.8074 130.1685 130.3090 130.6703 130.7527 130.9137 131.1310 131.5953 131.7304 131.8762 132.0473 132.2126 132.3877 132.7221 133.0985 133.3651 133.7534 133.7644 133.9200 134.0271 134.3910 134.7302 134.9069 135.1400 135.2118 135.3213 135.4944 135.9353 136.1903 136.4280 136.9733 137.0336 137.2480 137.6202 137.8871 138.0482 138.4684 138.8046 139.0455 139.1820 139.5567 140.0883 140.1581 140.6230 140.7553 140.8373 141.2069 141.3979 141.5371 141.7436 142.0919 142.3332 142.4084 142.6152 142.8052 142.8982 143.0297 143.3116 143.5209 143.6933 144.3930 144.5956 144.6594 145.1896 145.5921 145.7268 145.9055 146.0329 146.4266 146.7912 147.0339 147.0697 147.2841 147.6688 147.7622 147.9086 148.0418 148.6789 148.9108 149.1483 149.2330 149.4189 149.6349 149.6634 149.8696 150.0896 150.3294 150.5200 150.6488 150.9547 151.0122 151.2633 151.3508 151.8280 151.9654 152.2134 152.6291 152.8608 153.0090 153.1030 153.4443 153.6297 153.8123 153.8798 154.2918 154.4157 154.7619 154.8896 155.1737 155.2795 156.0237 156.0851 156.7030 156.9145 156.9550 157.2053 157.3494 157.4413 157.8013 158.3079 158.5326 158.6465 158.7980 159.1550 159.2341 159.3252 159.9359 160.1852 160.6315 160.7959 161.1092 161.1974 161.3854 162.3813 162.5034 162.8401 164.3215 165.0237 167.6413 168.0984 171.9033 172.4424 173.0724 176.8069 178.2648 179.1903 182.3366 185.6965 186.2795 187.9071 192.6477 192.9759 195.9515 198.7172 204.3543 206.3841 625.6540 630.3350 633.8241 634.2383 634.9870 636.5001 637.7801 640.0906 641.6421 642.3925 642.8822 643.6360 644.0161 646.1781 648.0898 648.2306 648.5761 651.6341 1198.4636 1208.6516 -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 O O 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 H H H H H H -0.279028 -0.466152 0.079777 -0.176503 -0.117754 -0.159346 0.080813 -0.126852 -0.311014 -0.296651 -0.308335 -0.132714 -0.161290 0.029885 -0.264105 -0.183682 0.465512 0.029887 -0.419261 0.036156 0.042959 0.082056 0.069071 0.045431 0.072069 0.065706 0.069642 0.024940 0.090859 0.099260 0.091712 0.092382 0.080419 0.080361 0.086728 0.089380 0.089137 0.092828 0.083040 0.132118 0.112656 0.107501 0.108408 0.103950 0.115833 0.136137 0.135658 0.280413 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 O O 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 H H H H H H 8.2790 8.4662 5.9202 6.1765 6.1178 6.1593 5.9192 6.1269 6.3110 6.2967 6.3083 6.1327 6.1613 5.9701 6.2641 6.1837 5.5345 5.9701 6.4193 5.9638 0.9570 0.9179 0.9309 0.9546 0.9279 0.9343 0.9304 0.9751 0.9091 0.9007 0.9083 0.9076 0.9196 0.9196 0.9133 0.9106 0.9109 0.9072 0.9170 0.8679 0.8873 0.8925 0.8916 0.8960 0.8842 0.8639 0.8643 0.7196 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 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 -0.2790 -0.4662 0.0798 -0.1765 -0.1178 -0.1593 0.0808 -0.1269 -0.3110 -0.2967 -0.3083 -0.1327 -0.1613 0.0299 -0.2641 -0.1837 0.4655 0.0299 -0.4193 0.0362 0.0430 0.0821 0.0691 0.0454 0.0721 0.0657 0.0696 0.0249 0.0909 0.0993 0.0917 0.0924 0.0804 0.0804 0.0867 0.0894 0.0891 0.0928 0.0830 0.1321 0.1127 0.1075 0.1084 0.1040 0.1158 0.1361 0.1357 0.2804 2.1250 2.0383 3.7914 3.9027 3.8695 3.8837 3.8145 3.8925 3.9513 3.9317 3.9285 3.8449 3.9119 3.6916 3.9249 3.7730 4.1699 3.9129 3.7226 3.6425 1.0171 1.0105 1.0057 1.0138 1.0153 1.0116 1.0126 1.0181 1.0053 1.0057 1.0049 1.0051 1.0009 1.0032 1.0050 1.0052 1.0011 1.0058 1.0027 0.9922 1.0210 1.0328 0.9962 0.9956 1.0327 1.0012 0.9890 0.9493 2.1250 2.0383 3.7914 3.9027 3.8695 3.8837 3.8145 3.8925 3.9513 3.9317 3.9285 3.8449 3.9119 3.6916 3.9249 3.7730 4.1699 3.9129 3.7226 3.6425 1.0171 1.0105 1.0057 1.0138 1.0153 1.0116 1.0126 1.0181 1.0053 1.0057 1.0049 1.0051 1.0009 1.0032 1.0050 1.0052 1.0011 1.0058 1.0027 0.9922 1.0210 1.0328 0.9962 0.9956 1.0327 1.0012 0.9890 0.9493 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1664 0.9196 1.8728 0.9432 0.9059 0.9373 1.0118 0.9224 1.0034 1.0068 0.9212 1.0267 0.9985 0.9461 1.0075 1.0084 0.9391 0.9350 1.0114 0.9271 1.0182 1.0063 1.0002 1.0025 0.9854 0.9868 0.9990 1.0021 0.9946 1.0000 0.9875 1.8406 0.9722 1.0577 0.9762 0.9382 1.6649 0.9919 0.9848 0.9828 1.0909 0.9832 1.0527 1.0331 0.9598 2.7202 0.9522 0 16 0 17 1 16 2 3 2 7 2 8 2 20 3 4 3 21 3 22 4 5 4 23 4 24 5 6 5 25 5 26 6 9 6 10 6 27 7 11 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 11 12 11 39 12 13 12 40 13 14 13 15 14 41 14 42 14 43 15 16 15 44 17 18 17 45 17 46 18 19 19 47 -0.020274649 -853.266951244586 -33.06582 31.81780 -1.24802 19.37023 -18.69561 0.67462 0.03927 -0.50104 -0.46177 1.49195 3.79223