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 N C C 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 2 2 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 3 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.5319,-1.0531,.2833;2.5954,-.4969,1.1913;3.0889,.8363,.7215;2.2804,2.0041,.8553;2.7714,3.234,.3389;-5.1695,-2.5243,-1.4085;.8072,-2.2004,.9335;4.3286,.9281,.142;1.0071,2.0022,1.4766;2.0657,-1.4117,-1.0516;4.055,3.28,-.2533;4.8229,2.1544,-.3404;1.9716,4.3963,.4296;-5.366,-4.0083,-1.7373;-5.1412,-1.7028,-2.7032;-6.3051,-2.0315,-.5052;-.4378,-2.5383,.1847;.2572,3.145,1.5522;.7371,4.3543,1.0155;-3.8935,-2.359,-.7105;-1.6111,-1.9996,.5316;-2.8312,-2.2189,-.1552;3.3998,-1.2312,1.2176;2.1608,-.4437,2.1891;1.5083,-3.0332,.9793;.5735,-1.8842,1.9489;4.9396,.0384,.0472;.6104,1.099,1.924;2.5294,-.5397,-1.5022;1.2513,-1.7452,-1.6879;2.7986,-2.2063,-.9363;4.4211,4.2257,-.6343;5.8077,2.1942,-.7863;2.3553,5.3248,.0244;-6.3127,-4.15,-2.2618;-5.388,-4.6173,-.8328;-4.567,-4.3827,-2.3786;-6.0833,-1.8274,-3.2402;-5.01,-.6396,-2.4974;-4.3336,-2.0228,-3.3627;-6.3466,-2.596,.427;-6.1876,-.9757,-.2576;-7.2633,-2.1523,-1.0139;-.3681,-3.2148,-.6586;-.7113,3.12,2.0347;.1301,5.248,1.0763;-1.6578,-1.3382,1.3938;.8321,-.3192,.1375; 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 1 Mult 1 NEL 158 Dim 1046 ENuc 1628.8745438583 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 4.400e-06 Time for diagonalization 0.399 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.370 sec Total time needed 0.778 sec 7 6 6 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 1 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.5319,-1.0531,.2833;2.5954,-.4969,1.1913;3.0889,.8363,.7215;2.2804,2.0041,.8553;2.7714,3.234,.3389;-5.1695,-2.5243,-1.4085;.8072,-2.2004,.9335;4.3286,.9281,.142;1.0071,2.0022,1.4766;2.0657,-1.4117,-1.0516;4.055,3.28,-.2533;4.8229,2.1544,-.3404;1.9716,4.3963,.4296;-5.366,-4.0083,-1.7373;-5.1412,-1.7028,-2.7032;-6.3051,-2.0315,-.5052;-.4378,-2.5383,.1847;.2572,3.145,1.5522;.7371,4.3543,1.0155;-3.8935,-2.359,-.7105;-1.6111,-1.9996,.5316;-2.8312,-2.2189,-.1552;3.3998,-1.2312,1.2176;2.1608,-.4437,2.1891;1.5083,-3.0332,.9793;.5735,-1.8842,1.9489;4.9396,.0384,.0472;.6104,1.099,1.924;2.5294,-.5397,-1.5022;1.2513,-1.7452,-1.6879;2.7986,-2.2063,-.9363;4.4211,4.2257,-.6343;5.8077,2.1942,-.7863;2.3553,5.3248,.0244;-6.3127,-4.15,-2.2618;-5.388,-4.6173,-.8328;-4.567,-4.3827,-2.3786;-6.0833,-1.8274,-3.2402;-5.01,-.6396,-2.4974;-4.3336,-2.0228,-3.3627;-6.3466,-2.596,.427;-6.1876,-.9757,-.2576;-7.2633,-2.1523,-1.0139;-.3681,-3.2148,-.6586;-.7113,3.12,2.0347;.1301,5.248,1.0763;-1.6578,-1.3382,1.3938;.8321,-.3192,.1375; 1 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" 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.5319,-1.0531,.2833;2.5954,-.4969,1.1913;3.0889,.8363,.7215;2.2804,2.0041,.8553;2.7714,3.234,.3389;-5.1695,-2.5243,-1.4085;.8072,-2.2004,.9335;4.3286,.9281,.142;1.0071,2.0022,1.4766;2.0657,-1.4117,-1.0516;4.055,3.28,-.2533;4.8229,2.1544,-.3404;1.9716,4.3963,.4296;-5.366,-4.0083,-1.7373;-5.1412,-1.7028,-2.7032;-6.3051,-2.0315,-.5052;-.4378,-2.5383,.1847;.2572,3.145,1.5522;.7371,4.3543,1.0155;-3.8935,-2.359,-.7105;-1.6111,-1.9996,.5316;-2.8312,-2.2189,-.1552;3.3998,-1.2312,1.2176;2.1608,-.4437,2.1891;1.5083,-3.0332,.9793;.5735,-1.8842,1.9489;4.9396,.0384,.0472;.6104,1.099,1.924;2.5294,-.5397,-1.5022;1.2513,-1.7452,-1.6879;2.7986,-2.2063,-.9363;4.4211,4.2257,-.6343;5.8077,2.1942,-.7863;2.3553,5.3248,.0244;-6.3127,-4.15,-2.2618;-5.388,-4.6173,-.8328;-4.567,-4.3827,-2.3786;-6.0833,-1.8274,-3.2402;-5.01,-.6396,-2.4974;-4.3336,-2.0228,-3.3627;-6.3466,-2.596,.427;-6.1876,-.9757,-.2576;-7.2633,-2.1523,-1.0139;-.3681,-3.2148,-.6586;-.7113,3.12,2.0347;.1301,5.248,1.0763;-1.6578,-1.3382,1.3938;.8321,-.3192,.1375; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2825 GEPOL Volume 2255.9051 GEPOL Surface-area 1320.9617 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -870.50710541 1628.87454386 -2499.38164927 -4388.95132908 1889.56967981 -0.09613274 -1736.71752321 866.21041780 2.00496033 78.999939772099 78.999939772099 157.999879544197 -89.065288416602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -396.2376 -281.6042 -281.5889 -281.1600 -280.8897 -280.7664 -280.6204 -280.5920 -280.5226 -280.4396 -280.2578 -280.1855 -280.1665 -280.1270 -280.0993 -280.0867 -280.0837 -280.0409 -279.9163 -279.4295 -279.4136 -279.4045 -31.2973 -27.7297 -26.3342 -26.2234 -25.9351 -25.2272 -24.1618 -23.8669 -23.8338 -23.2392 -22.5904 -21.9653 -21.9596 -21.7539 -20.4499 -20.1867 -20.0905 -19.4537 -18.9672 -18.2503 -17.4910 -17.4266 -17.1424 -16.8847 -16.6682 -16.3842 -15.9451 -15.4516 -15.1437 -14.9919 -14.9434 -14.8927 -14.6056 -14.4566 -14.2459 -14.2013 -13.9951 -13.8677 -13.7073 -13.5974 -13.4787 -13.4331 -13.1995 -12.8852 -12.6239 -12.4656 -12.3300 -12.2137 -12.0555 -11.9822 -11.8520 -11.7476 -10.8227 -10.0646 -9.4503 -9.2753 -8.6415 0.0340 0.5658 0.9718 1.9760 2.6038 2.9414 3.0931 3.3646 3.4756 3.7944 3.9088 4.0402 4.1801 4.2923 4.3697 4.4289 4.4827 4.5376 4.6155 4.7665 4.8700 4.9120 4.9683 5.0395 5.0834 5.1567 5.3035 5.4517 5.5738 5.7849 5.8958 5.9964 6.0797 6.3609 6.3801 6.5314 6.6005 6.6892 6.6990 6.7564 6.8901 6.9876 7.0730 7.1413 7.3288 7.4185 7.5300 7.6430 7.6752 7.8326 8.0227 8.1842 8.2741 8.3839 8.5055 8.7053 8.7597 8.8151 8.9883 9.1301 9.1968 9.4399 9.5238 9.5884 9.7094 9.7489 9.8060 9.9108 9.9660 10.0444 10.1975 10.3359 10.4072 10.5357 10.6090 10.7852 10.8955 11.0347 11.2463 11.3001 11.4499 11.5646 11.7560 11.9182 11.9275 12.1780 12.2897 12.3082 12.3916 12.4738 12.5254 12.7114 12.8378 12.8727 13.0050 13.1691 13.2639 13.3007 13.3117 13.5674 13.5895 13.6593 13.7161 13.9270 14.0082 14.0786 14.2334 14.2659 14.3577 14.4236 14.5003 14.5587 14.6429 14.7132 14.7933 14.8393 14.8489 14.9236 15.1195 15.2137 15.2970 15.4043 15.4311 15.5482 15.6335 15.8035 15.8337 15.9739 16.1486 16.3175 16.4345 16.6599 16.7110 16.9260 16.9798 17.0341 17.3264 17.4707 17.6350 17.6957 17.8825 18.1872 18.3261 18.4974 18.6832 18.7379 18.8796 19.1345 19.2578 19.4760 19.6510 19.7492 19.8362 20.0055 20.3320 20.5010 20.6407 20.7393 20.8228 20.9355 21.0953 21.3546 21.4700 21.5478 21.6323 21.6993 21.8865 22.0107 22.0869 22.2549 22.5921 22.7532 22.7980 22.9276 22.9877 23.1145 23.3108 23.4461 23.4856 23.5688 23.8391 23.9421 23.9929 24.0805 24.4240 24.5738 24.7737 24.9740 25.0665 25.2167 25.5102 25.7867 25.9928 26.1572 26.2621 26.4038 26.4183 26.5205 26.8945 27.0551 27.1975 27.3748 27.4283 27.4673 27.6957 27.7406 27.9005 28.0205 28.2265 28.3220 28.3895 28.4766 28.6780 28.7517 28.8655 28.9939 29.1167 29.1967 29.2736 29.4455 29.4819 29.7301 29.8216 29.8545 30.1169 30.5261 30.6451 30.7901 30.9071 31.0204 31.2538 31.3205 31.4388 31.7581 31.7902 32.0259 32.2296 32.3020 32.4281 32.5320 32.6534 32.8072 32.9196 33.2631 33.3933 33.5164 33.5356 33.8382 33.9962 34.0835 34.2618 34.4205 34.4790 34.5684 34.6817 34.8026 34.8641 35.0687 35.2004 35.3567 35.4555 35.5569 35.7428 35.8296 35.8576 35.9354 36.2990 36.3961 36.6180 36.7128 36.9140 37.1195 37.2618 37.4934 37.7084 37.8004 37.8341 37.9855 38.1145 38.2036 38.3341 38.4344 38.5919 38.7596 38.8707 39.0658 39.1733 39.2730 39.3890 39.6051 39.6726 39.8420 40.0449 40.1197 40.2883 40.4231 40.5213 40.8580 41.0336 41.2002 41.3144 41.4099 41.5127 41.5410 41.6386 41.6502 41.9243 42.0194 42.1325 42.3656 42.4019 42.4138 42.5508 42.6957 42.9913 43.0697 43.2886 43.4520 43.4850 43.6544 43.9320 44.0576 44.1386 44.3278 44.3559 44.5803 44.6095 44.7665 44.8862 45.0442 45.2026 45.4173 45.7051 45.8201 45.9316 46.0463 46.1341 46.3775 46.5245 46.6382 46.8821 46.9493 47.1238 47.4186 47.5047 47.5290 47.8105 48.1785 48.3230 48.4288 48.6255 48.6885 48.7521 48.9292 49.0764 49.2245 49.4418 49.6693 49.8559 50.0490 50.2084 50.5945 50.6954 51.0011 51.1274 51.2876 51.4866 51.7759 51.8495 52.0456 52.5038 52.7804 53.2128 53.5600 53.7275 53.9872 54.1216 54.6760 54.6986 54.9206 55.1467 55.3925 55.7135 56.0865 56.3911 56.5541 56.8596 57.1940 57.6172 57.7965 57.8852 58.1382 58.5054 58.6958 58.8323 59.1181 59.2358 59.3182 59.5451 59.6401 59.8511 60.0377 60.6185 60.7440 61.3630 61.8345 62.1087 62.2810 62.4163 62.9158 63.2154 63.7008 63.8910 63.9310 64.1571 64.5531 64.8332 65.3115 65.7707 65.9121 66.2507 66.3081 66.8262 66.9248 67.2129 67.6523 68.3852 68.6295 68.7669 68.9783 69.1579 69.4224 69.9121 70.1845 70.4444 70.5354 70.6512 70.9104 71.3373 71.4414 71.7429 71.8836 72.1767 72.5185 72.8324 72.9052 73.0258 73.1483 73.2712 73.6555 73.8093 74.1842 74.6255 74.7854 74.9503 75.0992 75.2562 75.3994 75.4890 75.7098 75.7933 75.9877 76.0646 76.2948 76.5078 76.7432 76.8495 76.9165 76.9855 77.1777 77.3685 77.4621 77.5825 78.2756 78.3312 78.4190 78.5725 78.8881 78.9506 78.9827 79.0252 79.1026 79.1701 79.3471 79.5670 79.6674 79.7951 79.9107 80.0716 80.1372 80.2705 80.4819 80.6353 80.8037 80.9386 81.0508 81.2844 81.3126 81.3703 81.5017 81.7272 81.7729 81.9272 82.0673 82.2936 82.4617 82.6091 82.6641 82.8709 82.9354 83.0416 83.1346 83.4498 83.6399 83.7313 83.9328 84.0474 84.1036 84.1550 84.2537 84.4784 84.5919 84.6302 84.6523 84.9385 84.9800 85.0804 85.1603 85.2914 85.3293 85.5711 85.7505 85.7701 85.9513 86.0589 86.1890 86.3406 86.4049 86.4823 86.5964 86.6750 86.7725 86.8511 86.9387 87.0491 87.3244 87.4091 87.8228 87.9656 88.2040 88.4873 88.5385 88.7024 88.7813 88.8403 89.0053 89.1571 89.3243 89.4943 89.6233 89.7299 89.9560 90.0453 90.2466 90.3412 90.5618 90.6171 90.8071 91.0327 91.1722 91.2503 91.6295 91.6489 91.7507 91.9237 92.0182 92.1705 92.2562 92.5382 92.5927 92.6622 92.8674 93.0724 93.2361 93.2861 93.4467 93.6476 93.7166 93.8217 93.9219 94.1194 94.2270 94.3476 94.3872 94.5304 94.5995 94.7028 94.9754 94.9788 95.0452 95.2322 95.4253 95.6904 95.7212 95.7745 95.8343 95.9448 96.1711 96.3145 96.5879 96.8371 96.9182 97.0510 97.1626 97.2859 97.4548 97.5725 97.8171 98.0000 98.1638 98.2802 98.4912 98.6263 98.8645 98.9486 99.1014 99.3332 99.3592 99.5016 99.7436 99.9406 100.0257 100.0851 100.3182 100.3733 100.3979 100.6616 100.9623 101.0958 101.2721 101.6084 101.6834 101.8766 102.0317 102.1595 102.2846 102.5880 102.7154 102.8955 103.2055 103.3015 103.3854 103.5592 103.6733 103.8297 103.8349 104.0488 104.1063 104.2767 104.4343 104.6431 104.7637 104.9201 105.0288 105.1959 105.3805 105.4955 105.6640 105.9248 106.1524 106.2625 106.4080 106.5412 106.7498 106.7955 107.0732 107.3377 107.5041 107.5843 107.8478 108.0277 108.4219 108.6123 108.6573 108.7111 108.9147 109.4173 109.5832 109.7033 109.7511 109.8394 109.9742 110.1901 110.2962 110.4628 110.5186 110.6185 110.7067 111.0052 111.1954 111.3964 111.4634 111.7239 111.8236 112.0428 112.1723 112.3649 112.5857 112.6735 112.7571 112.9793 113.1660 113.4125 113.6418 113.6997 113.8643 114.1706 114.2903 114.3322 114.4958 114.7186 114.8615 115.1281 115.1831 115.2682 115.3211 115.4061 115.5154 115.6379 115.6681 115.7979 115.8302 116.1376 116.1835 116.2939 116.4122 116.4941 116.5148 116.8188 116.9084 116.9957 117.1182 117.3959 117.4953 117.7085 117.7480 117.7594 117.9987 118.0045 118.2942 118.4041 118.6371 118.7882 119.0376 119.1208 119.4555 119.4874 119.7949 120.0445 120.1059 120.4406 120.5466 120.6758 120.7711 120.8675 121.0057 121.2493 121.4103 121.6719 122.1123 122.2847 122.4710 122.7491 123.0735 123.2186 123.3966 123.6592 123.7890 123.9044 123.9604 124.2435 124.5519 124.7040 124.8827 125.2561 125.3151 125.7410 125.7764 126.2057 126.4163 126.6754 127.3193 127.4302 127.5493 128.2522 128.2775 128.4734 128.6762 128.8104 128.9092 129.2297 129.4734 129.5462 129.6281 129.6906 130.0286 130.0807 130.3182 130.4932 130.6528 130.9046 131.1570 131.2133 131.6062 131.8808 132.0524 132.1505 132.4892 132.6799 132.8066 132.9725 133.2517 133.2903 133.4046 133.5467 133.6722 133.7641 134.1085 134.1688 134.6026 134.8783 135.0853 135.2273 135.4744 135.8003 135.9446 136.5979 136.7839 137.3194 137.4036 137.7331 137.8720 138.1242 138.4345 138.7479 139.1542 139.8620 140.1677 140.2822 140.6232 140.7387 141.3049 141.7399 142.2351 142.3543 142.5002 143.2534 143.4378 143.5167 143.6237 144.2124 144.3317 144.4454 144.4994 144.5159 144.7873 145.2186 145.3704 145.4016 145.7526 146.0752 146.2619 146.6274 146.9651 147.2790 147.3550 147.4723 147.7413 147.8752 148.0145 148.1594 148.2231 148.3668 148.5431 148.6878 148.8153 148.9739 149.5007 149.7723 149.8228 149.9251 149.9597 150.3815 150.5431 150.8547 151.0564 151.1915 151.8551 151.9642 152.2952 152.5612 153.0008 153.2236 153.6607 153.7794 154.3476 154.4883 154.5029 154.9242 155.0592 155.6550 156.1023 156.4696 156.6258 156.7654 157.0806 157.5879 157.9537 157.9759 158.1045 158.2056 158.3940 159.0541 159.6151 159.8267 160.1406 160.2456 160.5010 161.3479 162.4417 163.0668 163.7635 164.7379 165.3049 165.6874 166.7870 167.8244 168.5448 170.0128 170.3670 170.8365 173.3381 177.8487 184.0676 187.9688 616.6878 625.1077 626.3249 630.7176 632.2945 633.5010 634.8343 635.9910 636.5645 638.3495 639.2532 640.2844 642.1446 645.8322 645.9440 648.1165 649.9515 650.5830 651.1034 664.0704 666.0783 900.6324 1.0000000 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 N C C 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 0.181111 -0.089002 0.031593 -0.073601 -0.042009 0.056438 -0.071206 -0.134182 -0.233608 -0.194137 -0.127635 -0.125673 -0.084201 -0.286263 -0.286662 -0.288787 -0.173279 -0.140983 -0.149052 -0.247233 -0.206856 0.230597 0.149065 0.158827 0.149673 0.135281 0.143486 0.144523 0.142943 0.140616 0.141203 0.144858 0.159769 0.144111 0.098420 0.102067 0.100598 0.098767 0.101785 0.101095 0.101785 0.101011 0.098382 0.153704 0.158037 0.160131 0.141566 0.182926 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 N C C 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 6.8189 6.0890 5.9684 6.0736 6.0420 5.9436 6.0712 6.1342 6.2336 6.1941 6.1276 6.1257 6.0842 6.2863 6.2867 6.2888 6.1733 6.1410 6.1491 6.2472 6.2069 5.7694 0.8509 0.8412 0.8503 0.8647 0.8565 0.8555 0.8571 0.8594 0.8588 0.8551 0.8402 0.8559 0.9016 0.8979 0.8994 0.9012 0.8982 0.8989 0.8982 0.8990 0.9016 0.8463 0.8420 0.8399 0.8584 0.8171 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 0.1811 -0.0890 0.0316 -0.0736 -0.0420 0.0564 -0.0712 -0.1342 -0.2336 -0.1941 -0.1276 -0.1257 -0.0842 -0.2863 -0.2867 -0.2888 -0.1733 -0.1410 -0.1491 -0.2472 -0.2069 0.2306 0.1491 0.1588 0.1497 0.1353 0.1435 0.1445 0.1429 0.1406 0.1412 0.1449 0.1598 0.1441 0.0984 0.1021 0.1006 0.0988 0.1018 0.1011 0.1018 0.1010 0.0984 0.1537 0.1580 0.1601 0.1416 0.1829 3.6410 3.7965 3.4902 3.9045 3.8945 4.0380 3.8811 3.9213 3.9440 3.8677 3.9362 3.8951 3.8746 3.8934 3.8945 3.8940 3.8823 3.9382 3.9178 4.0780 4.0042 3.6836 1.0029 0.9868 1.0004 1.0033 1.0029 1.0055 0.9915 0.9959 0.9956 1.0040 0.9902 1.0046 1.0034 1.0055 1.0059 1.0033 1.0054 1.0056 1.0057 1.0054 1.0034 0.9998 0.9927 0.9896 1.0006 0.9917 3.6410 3.7965 3.4902 3.9045 3.8945 4.0380 3.8811 3.9213 3.9440 3.8677 3.9362 3.8951 3.8746 3.8934 3.8945 3.8940 3.8823 3.9382 3.9178 4.0780 4.0042 3.6836 1.0029 0.9868 1.0004 1.0033 1.0029 1.0055 0.9915 0.9959 0.9956 1.0040 0.9902 1.0046 1.0034 1.0055 1.0059 1.0033 1.0054 1.0056 1.0057 1.0054 1.0034 0.9998 0.9927 0.9896 1.0006 0.9917 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8762 0.8720 0.8945 0.9452 0.8521 0.9911 1.0113 1.1844 1.4913 1.3408 1.2494 1.2373 1.2608 0.9403 0.9415 0.9392 1.3863 -0.2662 0.9851 0.9826 0.9862 1.2910 0.9884 1.5951 0.9534 0.9723 0.9725 0.9731 1.5710 0.9678 0.9826 1.5597 0.9690 0.9910 0.9873 0.9867 0.9907 0.9867 0.9865 0.9875 0.9871 0.9914 1.8510 0.9740 1.2823 0.9794 0.9799 2.7404 1.1679 0.9581 0 1 0 6 0 9 0 47 1 2 1 22 1 23 2 3 2 7 3 4 3 8 4 10 4 12 5 13 5 14 5 15 5 19 5 21 6 16 6 24 6 25 7 11 7 26 8 17 8 27 9 28 9 29 9 30 10 11 10 31 11 32 12 18 12 33 13 34 13 35 13 36 14 37 14 38 14 39 15 40 15 41 15 42 16 20 16 43 17 18 17 44 18 45 19 21 20 21 20 46 -0.020537565 -870.527642975987 -19.67470 22.13620 2.46150 -17.05691 15.39323 -1.66368 -8.22643 8.50243 0.27600 2.98379 7.58418