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 O C 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 1 1 1 2 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 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1268,.8085,.4614;1.1756,1.2431,-1.296;-3.5853,-1.4735,-1.5085;3.5593,1.1597,.7024;3.3155,-.2616,.3345;2.1482,.6148,.8089;3.9358,2.178,-.3452;4.2299,1.415,2.0326;3.4086,-.7563,-1.0617;1.0659,.9362,-.1331;2.7693,-1.8308,-1.5305;-1.2864,1.0128,-.3498;1.8306,-2.6546,-.704;2.9487,-2.292,-2.9441;-1.5696,-.1386,-1.3089;-2.4742,1.053,.5749;-3.4232,.1765,.2129;-2.9596,-.6035,-.9409;-2.5072,1.9984,1.7153;-4.7444,-.0613,.8581;-4.7006,-.9687,2.054;-3.6172,-1.492,2.6138;3.6003,-.9892,1.09;1.8025,.4127,1.816;3.6171,3.1766,-.0402;5.0222,2.2021,-.4534;3.5139,1.9833,-1.3266;3.9723,2.4028,2.4199;3.9422,.6781,2.7839;5.3161,1.3723,1.9277;4.0691,-.2154,-1.7329;-1.197,1.9677,-.8767;.8937,-2.8296,-1.2395;1.5872,-2.2002,.2553;2.2561,-3.6428,-.5046;1.9988,-2.2652,-3.485;3.2956,-3.3282,-2.9813;3.664,-1.6777,-3.4909;-.8651,-.9643,-1.1795;-1.5297,.1589,-2.3573;-1.7675,1.7178,2.469;-2.2535,3.0098,1.3891;-3.4809,2.0254,2.2012;-5.4383,-.4851,.1261;-5.1959,.8884,1.162;-5.6727,-1.1919,2.4838;-3.6977,-2.1306,3.4843;-2.6169,-1.31,2.2388; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1849.4052763450 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 1.589e-05 Time for diagonalization 0.249 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.230 sec Total time needed 0.484 sec 8 8 8 6 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 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1268,.8085,.4614;1.1756,1.2431,-1.296;-3.5853,-1.4735,-1.5085;3.5593,1.1597,.7024;3.3155,-.2616,.3345;2.1482,.6148,.8089;3.9358,2.178,-.3452;4.2299,1.415,2.0326;3.4086,-.7563,-1.0617;1.0659,.9362,-.1331;2.7693,-1.8308,-1.5305;-1.2864,1.0128,-.3498;1.8306,-2.6546,-.704;2.9487,-2.292,-2.9441;-1.5696,-.1386,-1.3089;-2.4742,1.053,.5749;-3.4232,.1765,.2129;-2.9596,-.6035,-.9409;-2.5072,1.9984,1.7153;-4.7444,-.0613,.8581;-4.7006,-.9687,2.054;-3.6172,-1.492,2.6138;3.6003,-.9892,1.09;1.8025,.4127,1.816;3.6171,3.1766,-.0402;5.0222,2.2021,-.4534;3.5139,1.9833,-1.3266;3.9723,2.4028,2.4199;3.9422,.6781,2.7839;5.3161,1.3723,1.9277;4.0691,-.2154,-1.7329;-1.197,1.9677,-.8767;.8937,-2.8296,-1.2395;1.5872,-2.2002,.2553;2.2561,-3.6428,-.5046;1.9988,-2.2652,-3.485;3.2956,-3.3282,-2.9813;3.664,-1.6777,-3.4909;-.8651,-.9643,-1.1795;-1.5297,.1589,-2.3573;-1.7675,1.7178,2.469;-2.2535,3.0098,1.3891;-3.4809,2.0254,2.2012;-5.4383,-.4851,.1261;-5.1959,.8884,1.162;-5.6727,-1.1919,2.4838;-3.6977,-2.1306,3.4843;-2.6169,-1.31,2.2388; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1268,.8085,.4614;1.1756,1.2431,-1.296;-3.5853,-1.4735,-1.5085;3.5593,1.1597,.7024;3.3155,-.2616,.3345;2.1482,.6148,.8089;3.9358,2.178,-.3452;4.2299,1.415,2.0326;3.4086,-.7563,-1.0617;1.0659,.9362,-.1331;2.7693,-1.8308,-1.5305;-1.2864,1.0128,-.3498;1.8306,-2.6546,-.704;2.9487,-2.292,-2.9441;-1.5696,-.1386,-1.3089;-2.4742,1.053,.5749;-3.4232,.1765,.2129;-2.9596,-.6035,-.9409;-2.5072,1.9984,1.7153;-4.7444,-.0613,.8581;-4.7006,-.9687,2.054;-3.6172,-1.492,2.6138;3.6003,-.9892,1.09;1.8025,.4127,1.816;3.6171,3.1766,-.0402;5.0222,2.2021,-.4534;3.5139,1.9833,-1.3266;3.9723,2.4028,2.4199;3.9422,.6781,2.7839;5.3161,1.3723,1.9277;4.0691,-.2154,-1.7329;-1.197,1.9677,-.8767;.8937,-2.8296,-1.2395;1.5872,-2.2002,.2553;2.2561,-3.6428,-.5046;1.9988,-2.2652,-3.485;3.2956,-3.3282,-2.9813;3.664,-1.6777,-3.4909;-.8651,-.9643,-1.1795;-1.5297,.1589,-2.3573;-1.7675,1.7178,2.469;-2.2535,3.0098,1.3891;-3.4809,2.0254,2.2012;-5.4383,-.4851,.1261;-5.1959,.8884,1.162;-5.6727,-1.1919,2.4838;-3.6977,-2.1306,3.4843;-2.6169,-1.31,2.2388; 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 2855 GEPOL Volume 2236.8698 GEPOL Surface-area 1329.5517 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -965.42664639 1849.40527634 -2814.83192274 -4985.42229974 2170.59037700 -0.03046956 -1926.42217227 960.99552588 2.00461097 82.000141171540 82.000141171540 164.000282343080 -95.138972623211 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.7019 -523.0644 -523.0144 -283.3141 -282.1192 -281.5533 -280.5475 -280.2612 -279.9839 -279.9770 -279.8835 -279.7957 -279.7601 -279.7258 -279.7188 -279.5283 -279.2703 -279.2329 -279.1970 -279.1709 -279.1430 -279.1222 -33.6377 -31.6828 -31.0718 -27.3483 -26.9336 -25.1518 -25.0276 -23.8048 -23.4408 -23.0023 -22.3308 -21.9009 -21.7811 -21.5031 -21.3313 -20.1333 -18.6683 -18.2640 -18.1018 -17.8828 -17.1873 -16.8093 -16.4365 -16.1817 -15.7708 -15.7224 -15.4628 -15.4014 -15.2391 -14.9031 -14.8192 -14.4374 -14.3702 -14.2259 -14.0699 -13.8622 -13.7539 -13.5163 -13.4189 -13.2103 -13.1768 -12.9958 -12.9217 -12.8281 -12.7653 -12.4720 -12.3517 -12.3088 -12.1482 -12.0229 -11.6705 -11.4065 -11.1980 -10.6231 -10.3592 -10.0756 -9.6810 -9.5252 -9.4937 -8.6181 0.6926 1.8841 2.4486 2.8147 3.0765 3.3211 3.4949 3.6536 3.8858 4.1883 4.2523 4.3795 4.6807 4.7423 4.8489 4.9912 5.0643 5.0966 5.1675 5.2925 5.3768 5.5352 5.6361 5.7806 5.8349 5.9627 6.1624 6.2404 6.2701 6.4290 6.4753 6.5788 6.6345 6.7185 6.7823 6.9157 6.9424 7.1450 7.1541 7.3096 7.4473 7.5764 7.6226 7.8141 7.9178 7.9691 8.0608 8.2020 8.2842 8.3339 8.7245 8.8119 9.0089 9.1458 9.2934 9.4360 9.6991 9.9073 9.9363 10.0653 10.2139 10.2877 10.3985 10.6397 10.7030 10.8282 11.0634 11.0835 11.1790 11.3444 11.5610 11.6342 11.8097 11.8571 11.8861 12.1443 12.1721 12.3239 12.3802 12.4730 12.6337 12.6812 12.8588 12.9926 13.0388 13.1207 13.2328 13.3101 13.4104 13.4605 13.5280 13.6025 13.8021 13.8321 13.9104 14.0312 14.0648 14.1889 14.2148 14.3728 14.5034 14.5417 14.6007 14.7255 14.7625 14.9255 14.9644 15.0959 15.1971 15.2644 15.3859 15.4612 15.5116 15.6286 15.6550 15.7627 15.7972 15.8705 16.0505 16.1210 16.1645 16.2787 16.5282 16.5981 16.6646 16.7369 16.8555 17.0223 17.1398 17.1890 17.3594 17.5289 17.6302 17.6504 17.8729 17.9707 18.1634 18.4904 18.6411 18.7034 18.8361 19.0908 19.2027 19.4407 19.5089 19.7024 19.8583 20.0045 20.1408 20.3027 20.6822 20.7342 20.8968 21.0599 21.2061 21.3656 21.4379 21.5577 21.8368 22.1602 22.2807 22.5690 22.6318 22.7810 22.8805 23.2214 23.3650 23.5989 23.7660 23.8233 24.1798 24.4545 24.5959 24.7616 24.9412 25.0713 25.2908 25.4554 25.6436 25.8370 25.9875 26.1376 26.4805 26.6929 26.8629 27.0210 27.0524 27.1749 27.4572 27.5654 27.6868 27.8669 28.0316 28.2345 28.2620 28.3609 28.4576 28.5468 28.5672 28.7624 28.9625 29.0505 29.3111 29.3366 29.5058 29.5267 29.7570 29.8428 29.8862 29.9225 30.1285 30.2659 30.3580 30.5974 30.6908 30.8561 30.9471 31.1236 31.2276 31.3196 31.5048 31.6284 31.7906 31.8763 31.9383 32.0685 32.1839 32.2367 32.3737 32.5780 32.6733 32.8253 32.9939 33.0280 33.1704 33.3509 33.5854 33.6996 33.9288 34.0553 34.2594 34.3602 34.4706 34.6003 34.7451 34.8837 35.2578 35.4076 35.5428 35.7671 35.8206 35.9421 35.9857 36.3842 36.4789 36.6214 36.7018 36.8801 37.0369 37.0951 37.2482 37.3097 37.3841 37.7252 37.8207 37.8753 38.2128 38.2897 38.3891 38.7618 38.9412 39.0900 39.1328 39.3602 39.5096 39.7537 39.8640 39.9551 40.2253 40.3228 40.4463 40.4790 40.5925 40.9028 40.9743 41.1693 41.3241 41.3981 41.5038 41.5761 41.7534 41.8537 41.9374 42.1024 42.2155 42.3031 42.4239 42.6438 42.7026 42.8508 42.9816 43.0984 43.1761 43.2793 43.3932 43.4666 43.5912 43.8173 43.9260 43.9692 44.0602 44.1506 44.2837 44.4783 44.6239 44.7840 44.9441 44.9475 45.0912 45.1775 45.2786 45.4364 45.6225 45.8014 45.9127 46.1301 46.1650 46.4584 46.6703 46.7300 46.9802 47.1156 47.2786 47.4578 47.5392 47.8164 48.0169 48.1513 48.4558 48.6566 49.0085 49.1842 49.4506 49.6034 49.7502 50.0817 50.2999 50.4081 50.5935 50.8869 51.0268 51.3239 51.8147 51.8709 52.1896 52.3861 52.6955 52.9139 53.0302 53.6451 53.6978 53.9002 54.2439 54.3850 54.5413 54.9757 55.1979 55.9534 56.0091 56.3464 56.7329 57.1468 57.5263 57.6318 57.8168 58.0275 58.1265 58.3095 58.5683 58.7977 58.9645 59.3735 59.6104 59.8213 60.2267 60.6620 60.9296 61.1495 61.3661 61.5759 61.9466 62.0114 62.2189 62.3089 62.5982 62.9362 63.3432 63.4742 63.8145 64.4759 64.7163 64.7528 64.8398 65.0494 65.2798 65.7890 66.2444 66.5060 66.6930 67.1944 67.3734 68.0494 68.1716 68.6607 68.9068 69.2339 69.6848 70.1785 70.3786 70.4293 70.8231 70.9790 71.2036 71.5282 71.6359 71.7491 71.8263 72.1653 72.3334 72.7344 72.9373 73.0571 73.2008 73.4446 73.7735 73.8352 73.8498 74.0691 74.2129 74.3965 74.6143 74.7188 75.2025 75.2827 75.6846 75.8631 75.9686 76.1909 76.2825 76.6367 76.6888 77.0209 77.0820 77.3991 77.5406 77.7503 77.8422 77.9742 78.0374 78.2176 78.3348 78.5704 78.6925 78.7177 78.9668 79.1341 79.2347 79.4233 79.5217 79.6585 79.8768 79.9626 80.0551 80.2958 80.5643 80.7706 80.8037 80.8456 80.9564 81.1334 81.2424 81.4102 81.4418 81.6883 81.7059 81.9820 82.2944 82.3718 82.5098 82.5915 82.8118 82.9040 83.0597 83.1553 83.2523 83.4334 83.6077 83.6820 83.7135 83.9934 84.1460 84.2741 84.3626 84.5699 84.6372 84.7721 84.9081 84.9960 85.1482 85.4335 85.5405 85.6569 85.8263 85.9786 86.1125 86.3106 86.4258 86.6270 86.7678 86.9192 87.0429 87.0831 87.2725 87.4282 87.6197 87.7535 87.8763 88.1013 88.1154 88.4269 88.5466 88.6419 88.8061 88.8531 88.9626 89.2372 89.2876 89.4362 89.7295 89.8968 89.9717 90.0949 90.1935 90.3975 90.6712 90.8596 90.9970 91.1623 91.2380 91.5312 91.5737 91.7061 91.9162 92.0142 92.1368 92.2041 92.3719 92.5162 92.7859 92.9016 92.9971 93.3202 93.3880 93.5683 93.6887 93.7926 93.9778 94.1685 94.2149 94.3393 94.5319 94.7120 94.7710 94.9518 95.0914 95.3459 95.4433 95.6001 95.7133 95.7910 95.9300 96.0211 96.2517 96.3105 96.5657 96.6440 96.9547 96.9882 97.1277 97.2337 97.4002 97.4702 97.6751 97.8592 97.9804 98.1600 98.2401 98.3401 98.4337 98.7950 99.0172 99.1319 99.2927 99.3115 99.4172 99.6025 99.7272 99.9098 100.0633 100.2077 100.3832 100.4160 100.6137 100.7151 100.8089 100.9329 101.1186 101.3563 101.4146 101.8283 101.9810 102.0352 102.1030 102.3038 102.4755 102.7350 102.9624 103.0730 103.2575 103.4409 103.5916 103.6752 103.6806 104.0613 104.3743 104.4047 104.5744 104.6995 104.8475 105.0602 105.1422 105.4638 105.6370 105.7762 106.0306 106.2643 106.3593 106.5226 106.7237 106.9821 107.0730 107.1818 107.3743 107.5912 107.9997 108.0943 108.3814 108.4699 108.6595 108.8106 109.0211 109.2392 109.2880 109.3358 109.4673 109.7099 109.8181 109.9841 110.1378 110.2731 110.5062 110.6701 110.7364 110.7684 111.0780 111.1136 111.2429 111.2683 111.6068 111.6866 111.9694 112.0654 112.1792 112.3573 112.4302 112.6174 112.8832 113.0735 113.1446 113.1609 113.2502 113.5000 113.6965 113.8289 113.9777 114.1220 114.1683 114.2756 114.4875 114.5873 114.9665 115.0689 115.3411 115.4276 115.5897 115.7200 115.8473 115.9178 116.0130 116.0550 116.2268 116.4476 116.5675 116.6520 116.7945 116.9665 116.9998 117.1211 117.3822 117.4661 117.5569 117.7487 117.9387 118.0467 118.0651 118.4204 118.4768 118.8765 118.9632 118.9944 119.1612 119.2286 119.4471 119.8684 119.9789 120.0214 120.3101 120.5655 120.6784 120.9335 121.1032 121.1441 121.5224 121.6060 121.8563 122.0531 122.3738 122.5153 122.7772 123.0361 123.0722 123.6581 123.8238 123.8608 123.9746 124.1348 124.5348 124.8825 124.9844 125.0944 125.3443 125.5901 125.6521 126.1062 126.3619 126.7038 126.8786 127.2280 127.6485 127.6819 127.9502 128.1224 128.3728 128.6320 129.0888 129.1196 129.4314 129.7905 129.9073 130.1596 130.2820 130.4386 130.4977 130.7393 130.8735 131.0431 131.1850 131.2313 131.4870 131.9129 132.0267 132.3826 132.4783 132.7476 132.9005 133.1801 133.5874 133.9385 134.1606 134.3001 134.3611 134.4988 134.7077 134.9635 135.5667 135.6597 136.0333 136.5444 136.6249 137.0903 137.2878 137.4061 137.8421 138.0658 138.1915 138.7833 138.8277 139.1967 139.4260 139.7325 139.7902 140.5026 140.6080 141.0623 141.1847 141.4736 141.6126 141.8577 142.0102 142.1409 142.2905 142.3640 142.9510 143.0678 143.3173 143.6797 143.8325 143.9078 144.1870 144.7029 144.9116 145.0846 145.1791 145.3329 145.4169 145.7064 145.8834 146.0423 146.1426 146.2484 146.4880 146.7460 146.9077 147.0042 147.3784 147.4976 148.0795 148.3943 148.5299 148.5728 148.7606 149.1145 149.2840 149.3133 149.5781 149.6390 150.1693 150.2507 150.3299 150.4274 150.5766 150.6711 150.8906 150.9339 151.2250 151.2783 151.4340 151.5136 152.0310 152.1814 152.6638 153.0459 153.2060 153.3112 153.4787 153.8548 154.1644 154.3982 154.7954 155.4206 155.5029 155.7570 156.7090 157.0695 157.3054 157.3739 157.4538 157.5458 157.7030 158.1706 158.3395 158.6321 158.9503 159.2846 159.5457 159.7424 159.9279 160.0249 160.0663 160.7356 160.8341 161.1757 161.5323 161.8063 162.9788 166.2973 166.7405 168.6941 171.3616 172.3781 172.9456 174.8776 176.3595 176.8453 178.2001 178.6892 178.9242 182.2697 182.7537 185.7431 187.2216 187.4412 188.7006 189.6722 193.3407 193.6932 195.3110 196.2879 196.5388 199.6926 206.0699 208.4336 613.8263 622.3686 625.7026 626.5734 632.5140 634.0443 638.3165 638.9102 641.2109 641.3540 642.7091 643.0474 644.9225 645.6984 646.0071 647.8714 649.4469 650.7876 651.1960 1199.0986 1202.5808 1214.9696 -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 O C 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 -0.299935 -0.460984 -0.446632 0.133463 -0.025047 -0.081058 -0.297729 -0.262775 -0.267946 0.354400 -0.005296 0.267081 -0.292699 -0.223046 -0.140948 -0.057795 -0.088612 0.302059 -0.260961 -0.071164 -0.187006 -0.273061 0.113362 0.095846 0.098961 0.098585 0.095644 0.095252 0.085905 0.094671 0.121120 0.106568 0.095078 0.095045 0.118494 0.095262 0.094463 0.088176 0.096571 0.104619 0.110937 0.118219 0.100473 0.090969 0.102949 0.130705 0.129949 0.107866 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 O C 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 8.2999 8.4610 8.4466 5.8665 6.0250 6.0811 6.2977 6.2628 6.2679 5.6456 6.0053 5.7329 6.2927 6.2230 6.1409 6.0578 6.0886 5.6979 6.2610 6.0712 6.1870 6.2731 0.8866 0.9042 0.9010 0.9014 0.9044 0.9047 0.9141 0.9053 0.8789 0.8934 0.9049 0.9050 0.8815 0.9047 0.9055 0.9118 0.9034 0.8954 0.8891 0.8818 0.8995 0.9090 0.8971 0.8693 0.8701 0.8921 8.0000 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 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 -0.2999 -0.4610 -0.4466 0.1335 -0.0250 -0.0811 -0.2977 -0.2628 -0.2679 0.3544 -0.0053 0.2671 -0.2927 -0.2230 -0.1409 -0.0578 -0.0886 0.3021 -0.2610 -0.0712 -0.1870 -0.2731 0.1134 0.0958 0.0990 0.0986 0.0956 0.0953 0.0859 0.0947 0.1211 0.1066 0.0951 0.0950 0.1185 0.0953 0.0945 0.0882 0.0966 0.1046 0.1109 0.1182 0.1005 0.0910 0.1029 0.1307 0.1299 0.1079 2.1123 2.0299 2.0633 3.7490 3.8203 3.8318 3.8952 3.8979 3.8593 4.1151 3.6840 3.7495 3.9443 3.9263 3.8726 3.7398 3.4471 4.0634 3.9517 3.8267 3.8446 3.9000 1.0040 1.0274 1.0009 0.9981 1.0168 1.0027 1.0047 1.0020 1.0012 1.0171 0.9966 1.0051 0.9982 0.9969 0.9956 1.0076 1.0297 1.0249 1.0012 0.9992 1.0033 1.0211 0.9993 1.0025 1.0047 1.0208 2.1123 2.0299 2.0633 3.7490 3.8203 3.8318 3.8952 3.8979 3.8593 4.1151 3.6840 3.7495 3.9443 3.9263 3.8726 3.7398 3.4471 4.0634 3.9517 3.8267 3.8446 3.9000 1.0040 1.0274 1.0009 0.9981 1.0168 1.0027 1.0047 1.0020 1.0012 1.0171 0.9966 1.0051 0.9982 0.9969 0.9956 1.0076 1.0297 1.0249 1.0012 0.9992 1.0033 1.0211 0.9993 1.0025 1.0047 1.0208 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.1481 0.8440 1.8452 2.0369 0.9601 0.9078 0.9231 0.9348 0.8743 0.9543 1.0115 0.9933 1.0309 0.9894 0.9904 1.0005 0.9947 0.9835 0.9934 1.8394 1.0030 0.9498 0.9615 0.9300 0.9578 0.9642 0.9897 1.0051 0.9793 0.9824 0.9798 1.0000 1.0042 0.9725 0.9652 1.6684 0.9752 0.9947 0.8979 0.9722 0.9772 0.9983 0.9578 0.9937 0.9963 1.8846 0.9880 0.9957 1.0019 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.024430268 -965.451076662009 14.07931 -13.35148 0.72783 -1.29629 2.45672 1.16043 5.77528 -3.89828 1.87699 2.32367 5.90630