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:-.0996,.2955,.7486;.3599,-.2015,2.8821;-3.6292,2.3238,-1.2979;2.1667,-1.7433,.17;2.5457,-.3312,-.1383;1.9852,-.6725,1.2347;3.2345,-2.7677,.4716;.9763,-2.3406,-.5419;3.9418,.1355,-.285;.6797,-.1829,1.716;4.3028,1.3674,-.6583;-1.396,.8195,1.0567;3.335,2.478,-.9376;5.745,1.7322,-.8387;-1.7008,1.9921,.1359;-2.4588,-.2072,.7497;-3.3626,.2571,-.1269;-2.9978,1.6171,-.5417;-2.4338,-1.544,1.3897;-4.5469,-.451,-.6865;-4.2451,-1.2963,-1.8909;-3.0495,-1.524,-2.4205;1.8351,.1739,-.783;2.7062,-.7321,2.0426;4.0593,-2.3649,1.0589;2.8108,-3.5986,1.039;3.65,-3.1771,-.4515;.2565,-1.597,-.8781;1.3163,-2.8806,-1.4281;.4547,-3.0583,.0947;4.7283,-.5874,-.0903;-1.4388,1.1082,2.1089;2.319,2.2649,-.6118;3.3013,2.7097,-2.0049;3.6526,3.3945,-.4358;6.4103,.8864,-.6649;6.0369,2.5374,-.1592;5.9309,2.1025,-1.8509;-.9212,2.1281,-.6173;-1.8028,2.9378,.6696;-3.3372,-2.1141,1.1838;-1.5873,-2.1313,1.0279;-2.3181,-1.4587,2.4709;-5.3171,.2775,-.9574;-5.0094,-1.0855,.0757;-5.1162,-1.7571,-2.3471;-2.9432,-2.1516,-3.2962;-2.1385,-1.0915,-2.0238; 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 1846.7603494785 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 1.930e-05 Time for diagonalization 0.247 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.209 sec Total time needed 0.465 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:-.0996,.2955,.7486;.3599,-.2015,2.8821;-3.6292,2.3238,-1.2979;2.1667,-1.7433,.17;2.5457,-.3312,-.1383;1.9852,-.6725,1.2347;3.2345,-2.7677,.4716;.9763,-2.3406,-.5419;3.9418,.1355,-.285;.6797,-.1829,1.716;4.3028,1.3674,-.6583;-1.396,.8195,1.0567;3.335,2.478,-.9376;5.745,1.7322,-.8387;-1.7008,1.9921,.1359;-2.4588,-.2072,.7497;-3.3626,.2571,-.1269;-2.9978,1.6171,-.5417;-2.4338,-1.544,1.3897;-4.5469,-.451,-.6865;-4.2451,-1.2963,-1.8909;-3.0495,-1.524,-2.4205;1.8351,.1739,-.783;2.7062,-.7321,2.0426;4.0593,-2.3649,1.0589;2.8108,-3.5986,1.039;3.65,-3.1771,-.4515;.2565,-1.597,-.8781;1.3163,-2.8806,-1.4281;.4547,-3.0583,.0947;4.7283,-.5874,-.0903;-1.4388,1.1082,2.1089;2.319,2.2649,-.6118;3.3013,2.7097,-2.0049;3.6526,3.3945,-.4358;6.4103,.8864,-.6649;6.0369,2.5374,-.1592;5.9309,2.1025,-1.8509;-.9212,2.1281,-.6173;-1.8028,2.9378,.6696;-3.3372,-2.1141,1.1838;-1.5873,-2.1313,1.0279;-2.3181,-1.4587,2.4709;-5.3171,.2775,-.9574;-5.0094,-1.0855,.0757;-5.1162,-1.7571,-2.3471;-2.9432,-2.1516,-3.2962;-2.1385,-1.0915,-2.0238; 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:-.0996,.2955,.7486;.3599,-.2015,2.8821;-3.6292,2.3238,-1.2979;2.1667,-1.7433,.17;2.5457,-.3312,-.1383;1.9852,-.6725,1.2347;3.2345,-2.7677,.4716;.9763,-2.3406,-.5419;3.9418,.1355,-.285;.6797,-.1829,1.716;4.3028,1.3674,-.6583;-1.396,.8195,1.0567;3.335,2.478,-.9376;5.745,1.7322,-.8387;-1.7008,1.9921,.1359;-2.4588,-.2072,.7497;-3.3626,.2571,-.1269;-2.9978,1.6171,-.5417;-2.4338,-1.544,1.3897;-4.5469,-.451,-.6865;-4.2451,-1.2963,-1.8909;-3.0495,-1.524,-2.4205;1.8351,.1739,-.783;2.7062,-.7321,2.0426;4.0593,-2.3649,1.0589;2.8108,-3.5986,1.039;3.65,-3.1771,-.4515;.2565,-1.597,-.8781;1.3163,-2.8806,-1.4281;.4547,-3.0583,.0947;4.7283,-.5874,-.0903;-1.4388,1.1082,2.1089;2.319,2.2649,-.6118;3.3013,2.7097,-2.0049;3.6526,3.3945,-.4358;6.4103,.8864,-.6649;6.0369,2.5374,-.1592;5.9309,2.1025,-1.8509;-.9212,2.1281,-.6173;-1.8028,2.9378,.6696;-3.3372,-2.1141,1.1838;-1.5873,-2.1313,1.0279;-2.3181,-1.4587,2.4709;-5.3171,.2775,-.9574;-5.0094,-1.0855,.0757;-5.1162,-1.7571,-2.3471;-2.9432,-2.1516,-3.2962;-2.1385,-1.0915,-2.0238; 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 2886 GEPOL Volume 2238.5871 GEPOL Surface-area 1334.0775 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -965.42587930 1846.76034948 -2812.18622878 -4979.23515336 2167.04892458 -0.03043285 -1926.42540822 960.99952892 2.00460599 82.000013270714 82.000013270714 164.000026541429 -95.141229058035 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 -524.7670 -523.0894 -523.0324 -283.4053 -282.1465 -281.5922 -280.5612 -280.3429 -279.9825 -279.9055 -279.8992 -279.8078 -279.7700 -279.7549 -279.7547 -279.5125 -279.2871 -279.2822 -279.2167 -279.2004 -279.1768 -279.1652 -33.6780 -31.7110 -31.1264 -27.4113 -26.9273 -25.1815 -25.0501 -23.8757 -23.4020 -23.0100 -22.3620 -21.8496 -21.7713 -21.5895 -21.3103 -20.2051 -18.9914 -18.3201 -18.1622 -18.0274 -17.1784 -16.9339 -16.3548 -16.1920 -15.8786 -15.7285 -15.4972 -15.3846 -15.2163 -15.0623 -14.5703 -14.3958 -14.3738 -14.1386 -14.0906 -13.9146 -13.7169 -13.4750 -13.3807 -13.2620 -13.1117 -12.9823 -12.9058 -12.8148 -12.7275 -12.6053 -12.4963 -12.3675 -12.3055 -11.9148 -11.8830 -11.3968 -11.2686 -10.9278 -10.5619 -9.8869 -9.7064 -9.5451 -9.5299 -8.4747 0.6575 1.9213 2.4119 2.8885 3.1501 3.2957 3.5118 3.6500 3.8460 4.1979 4.2749 4.3250 4.5419 4.6992 4.8207 4.8892 4.9862 5.1968 5.2746 5.3823 5.4154 5.6004 5.6649 5.7492 5.9482 5.9704 6.0766 6.2169 6.2661 6.3273 6.4153 6.4209 6.5368 6.6536 6.8014 6.9685 7.0156 7.2243 7.3338 7.4349 7.4832 7.6207 7.7779 7.9385 8.0046 8.0757 8.2194 8.3770 8.4714 8.5470 8.7230 9.0006 9.0931 9.2313 9.4255 9.5645 9.7004 9.7762 9.9202 10.2082 10.2836 10.3368 10.5728 10.6808 10.7565 10.8181 10.8936 11.0465 11.0815 11.4056 11.4835 11.6208 11.7909 11.8111 11.8823 12.1085 12.2824 12.3427 12.4133 12.5364 12.6298 12.6816 12.6896 12.9822 13.0596 13.1053 13.2935 13.4456 13.4791 13.5696 13.7093 13.7491 13.9154 13.9711 14.0147 14.1759 14.1958 14.3268 14.3614 14.4878 14.5734 14.7379 14.7564 14.8806 14.9679 15.0194 15.0493 15.1642 15.2198 15.3730 15.4778 15.4927 15.5952 15.6559 15.7044 15.7782 15.9288 15.9742 16.1716 16.3078 16.3252 16.5287 16.6625 16.8016 16.8769 16.9003 17.0160 17.1626 17.2888 17.4011 17.6424 17.7686 17.9524 17.9612 18.1233 18.2136 18.3927 18.4888 18.9477 18.9548 19.1372 19.2216 19.3663 19.4576 19.6942 19.8236 19.9540 20.1312 20.1996 20.4039 20.5623 20.6645 20.7487 20.9166 20.9840 21.1667 21.5429 21.7141 21.9041 22.0686 22.1281 22.2085 22.5448 22.6867 22.7402 23.3645 23.4054 23.7011 23.7907 23.9686 24.1546 24.4016 24.4828 24.8599 25.0664 25.2676 25.4236 25.5341 25.7396 25.7463 25.9795 26.2601 26.3305 26.5936 26.7079 26.8891 27.0473 27.1336 27.2869 27.4230 27.5413 27.6495 27.8733 28.0441 28.1531 28.1993 28.3416 28.4559 28.5728 28.7460 28.9619 29.0469 29.2020 29.3233 29.4312 29.4714 29.6046 29.7811 29.8741 29.9906 30.0836 30.1257 30.1549 30.4242 30.6017 30.7045 31.0912 31.1750 31.2439 31.2858 31.4682 31.6916 31.7870 31.9293 32.0004 32.1736 32.2474 32.3929 32.4558 32.7544 32.8809 32.9870 33.2467 33.3999 33.5198 33.5837 33.7863 33.8814 33.9743 34.0751 34.2127 34.4713 34.5854 34.7155 34.7734 35.0161 35.0811 35.1308 35.3070 35.5071 35.5732 36.0589 36.1544 36.2524 36.4032 36.5890 36.6915 36.7704 36.9223 37.1111 37.2342 37.3996 37.5074 37.6650 37.8544 37.9181 38.0511 38.1882 38.5737 38.6377 38.7892 38.9078 38.9899 39.1440 39.2447 39.5644 39.7978 39.9816 40.0484 40.2358 40.4774 40.6260 40.6659 40.7579 40.8403 41.1230 41.4115 41.4952 41.5856 41.6493 41.7696 41.9548 42.1085 42.2822 42.3616 42.4279 42.5447 42.6325 42.7086 42.7819 42.8308 43.1218 43.2911 43.3409 43.4259 43.5763 43.7126 43.8440 43.9245 44.0362 44.1952 44.2937 44.4140 44.5700 44.7395 44.7717 44.9592 45.1258 45.2834 45.3923 45.5617 45.7358 45.7762 45.9138 46.0802 46.2449 46.2980 46.5217 46.7469 46.8079 46.8711 46.9696 47.5120 47.5784 47.6825 47.8400 48.1339 48.3017 48.6886 48.7572 49.0303 49.1007 49.3686 49.5463 49.7125 49.9090 50.0523 50.4657 50.6138 50.8595 50.9954 51.2336 51.4904 51.9372 52.0409 52.3044 52.6010 52.7436 53.3480 53.6322 53.7985 54.0387 54.1463 54.6893 54.8013 55.0791 55.5345 55.8658 56.3224 56.5658 56.7196 57.0394 57.3402 57.5654 57.7840 58.0628 58.2716 58.4879 58.7684 58.9466 59.3356 59.4406 59.6849 59.9282 60.3299 60.6549 60.7853 61.0179 61.0970 61.5377 61.8072 62.1484 62.3354 62.5029 62.7708 62.9052 63.0120 63.4175 63.7750 64.0748 64.1929 64.6687 64.7396 64.9921 65.6209 65.9116 66.4174 66.7729 66.9419 67.1741 67.7227 67.9083 68.3492 69.0610 69.1231 69.4235 69.7580 70.0474 70.3179 70.6054 70.8173 70.9331 71.2199 71.2961 71.7740 71.9356 72.1496 72.3153 72.5906 72.7127 72.8066 73.0880 73.3752 73.4474 73.5779 73.6680 73.9385 74.2407 74.3232 74.6233 74.7179 75.0452 75.2582 75.4072 75.6394 75.8076 75.9013 76.0833 76.4606 76.5808 76.5848 76.7366 77.0053 77.1994 77.4674 77.5719 77.7915 77.8882 78.1927 78.2348 78.3453 78.5265 78.5785 78.7060 78.9381 79.0959 79.1862 79.4124 79.4362 79.6540 79.7515 79.8880 80.0335 80.2713 80.4781 80.5645 80.6176 80.7354 81.0024 81.1509 81.2299 81.3268 81.5983 81.7530 81.8996 82.1536 82.2185 82.4578 82.5574 82.6896 82.8118 82.9329 83.1285 83.2620 83.4864 83.6035 83.6826 83.7913 83.8521 83.9192 84.1103 84.1814 84.3576 84.5108 84.6414 84.7814 85.0476 85.2386 85.3371 85.4895 85.6075 85.6333 85.8238 85.9425 86.1510 86.1877 86.2831 86.3606 86.6422 86.7767 86.8215 86.8963 87.0637 87.2556 87.4144 87.5210 87.8022 87.8656 88.1613 88.3334 88.4430 88.6608 88.7086 88.8301 88.8767 89.0412 89.1918 89.3106 89.4097 89.8159 89.9557 90.1493 90.2246 90.3874 90.6093 90.7085 90.9310 91.0864 91.2603 91.4399 91.6027 91.7311 91.8616 92.0227 92.0941 92.1672 92.3750 92.3903 92.6713 92.8003 92.9049 93.2370 93.4903 93.5302 93.6375 93.7780 93.8547 94.0273 94.1540 94.2521 94.3633 94.4079 94.6872 94.7471 94.9364 95.1348 95.4184 95.4882 95.6079 95.8292 95.9676 96.0177 96.1628 96.3922 96.5780 96.7144 96.8527 97.0571 97.0573 97.3016 97.3787 97.5058 97.7687 97.8071 98.0554 98.1449 98.2811 98.3767 98.5574 98.7769 98.8636 98.9506 99.1179 99.1894 99.4387 99.5339 99.5714 99.6403 100.0600 100.2998 100.3579 100.5988 100.6889 100.7405 100.8241 100.8903 101.1831 101.3054 101.3543 101.7164 101.7902 102.0914 102.2748 102.4084 102.5575 102.8122 102.9298 103.1843 103.2519 103.5892 103.6055 103.6874 103.9349 104.0054 104.2475 104.5506 104.8329 104.8597 105.2702 105.4177 105.6127 105.6745 105.7387 105.9625 106.1374 106.3309 106.3943 106.7531 106.8257 106.9990 107.2585 107.4027 107.4959 107.5747 107.8588 107.9693 108.2129 108.3913 108.6636 108.8168 109.0742 109.1218 109.2736 109.3557 109.4568 109.6324 109.7511 109.9010 110.2603 110.3339 110.3886 110.6594 110.7124 110.8914 111.0627 111.1801 111.2195 111.5426 111.5685 111.8758 111.9127 112.0801 112.1952 112.2730 112.4609 112.6171 112.8182 112.9199 113.0271 113.1303 113.5158 113.5665 113.6851 113.7262 113.8923 114.1156 114.1595 114.3663 114.4368 114.5392 114.6793 114.7494 115.0604 115.2219 115.4537 115.5861 115.7294 115.9385 116.0413 116.1185 116.2525 116.5024 116.6654 116.6901 116.8768 116.9150 117.1155 117.3764 117.5360 117.5963 117.8023 117.8985 118.1059 118.1299 118.2572 118.2855 118.5834 118.7647 119.0552 119.1262 119.3926 119.5880 119.6555 119.9053 120.2585 120.4006 120.4341 120.6095 120.6781 120.8904 121.2295 121.5319 121.7475 121.8695 121.9733 122.2615 122.4166 122.4960 122.5354 123.0155 123.3424 123.3854 123.7296 124.0504 124.1341 124.2443 124.5073 124.9538 125.0765 125.3414 125.4612 125.5537 125.8352 125.8564 126.4343 126.6354 126.9233 127.2144 127.5597 127.7153 127.9888 128.2148 128.4771 128.5858 128.9840 129.1396 129.4905 129.7326 129.9330 130.0571 130.2091 130.4906 130.7627 130.7873 130.9471 131.1191 131.1876 131.4025 131.6072 131.6510 132.1733 132.2030 132.4955 132.8478 133.1488 133.4179 133.8831 134.0385 134.1034 134.1510 134.3734 134.5828 135.0556 135.3542 135.5560 135.7472 136.2541 136.3686 136.9107 137.0920 137.6235 137.7861 138.0419 138.2786 138.5998 138.9968 139.2487 139.4620 139.8660 139.9596 140.5513 140.6177 140.9057 141.1010 141.2307 141.4644 141.7294 141.8943 142.0432 142.1779 142.5079 142.6986 142.9392 143.0191 143.0864 143.6249 144.0169 144.3883 144.4601 144.5879 144.6834 144.8782 145.0758 145.2202 145.3711 145.6261 145.7703 145.9228 146.2587 146.5120 146.5674 146.7744 147.0770 147.4011 147.6050 147.8945 148.0008 148.2278 148.3799 148.6403 148.8810 149.0034 149.2220 149.4612 149.5397 149.6917 149.9960 150.1686 150.2650 150.4561 150.5051 150.6434 150.9826 151.1600 151.4745 151.4971 151.8434 152.0245 152.1525 152.5081 152.7141 152.7876 153.1857 153.4457 153.5839 153.8445 154.3765 154.5992 154.8505 155.4581 155.6221 156.0686 156.6543 156.9195 157.4671 157.8211 157.8403 158.1011 158.2009 158.3277 158.4209 158.6970 159.0508 159.2835 159.7278 159.9094 160.1976 160.3441 160.3805 160.5922 160.8213 161.4803 161.8889 162.4619 163.5362 165.7037 167.6466 169.1922 171.6262 172.8712 173.2544 174.9130 175.9299 176.8514 177.2760 178.1368 179.9058 182.1059 182.2589 185.6577 186.1196 187.3545 188.2815 188.8104 193.7978 194.4961 195.1927 195.9804 196.6013 198.4859 206.1177 209.2435 614.6512 622.4031 626.0473 626.7844 632.2410 633.8242 638.7870 639.2512 640.2625 641.4386 642.4074 643.4118 644.7231 645.8501 646.0045 647.8644 649.7793 650.5984 651.2647 1198.9167 1199.5002 1214.2994 -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 -0.277284 -0.465954 -0.444752 0.142501 -0.002688 -0.078551 -0.301150 -0.287815 -0.289960 0.387971 -0.009154 0.230540 -0.260186 -0.231512 -0.138670 -0.065131 -0.083648 0.293720 -0.249238 -0.070914 -0.183784 -0.270770 0.103209 0.093150 0.088685 0.099753 0.101687 0.077548 0.103910 0.103946 0.118046 0.109950 0.081308 0.101553 0.094527 0.087905 0.094284 0.093346 0.098884 0.102105 0.105149 0.118051 0.121191 0.091475 0.102475 0.130786 0.129492 0.104013 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 8.2773 8.4660 8.4448 5.8575 6.0027 6.0786 6.3012 6.2878 6.2900 5.6120 6.0092 5.7695 6.2602 6.2315 6.1387 6.0651 6.0836 5.7063 6.2492 6.0709 6.1838 6.2708 0.8968 0.9069 0.9113 0.9002 0.8983 0.9225 0.8961 0.8961 0.8820 0.8900 0.9187 0.8984 0.9055 0.9121 0.9057 0.9067 0.9011 0.8979 0.8949 0.8819 0.8788 0.9085 0.8975 0.8692 0.8705 0.8960 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 -0.2773 -0.4660 -0.4448 0.1425 -0.0027 -0.0786 -0.3012 -0.2878 -0.2900 0.3880 -0.0092 0.2305 -0.2602 -0.2315 -0.1387 -0.0651 -0.0836 0.2937 -0.2492 -0.0709 -0.1838 -0.2708 0.1032 0.0931 0.0887 0.0998 0.1017 0.0775 0.1039 0.1039 0.1180 0.1100 0.0813 0.1016 0.0945 0.0879 0.0943 0.0933 0.0989 0.1021 0.1051 0.1181 0.1212 0.0915 0.1025 0.1308 0.1295 0.1040 2.1044 2.0362 2.0624 3.7346 3.7657 3.8261 3.9199 3.9035 3.8963 4.1996 3.7193 3.7375 3.9494 3.9334 3.9017 3.7309 3.4204 4.0733 3.9307 3.8344 3.8498 3.8984 1.0136 1.0291 1.0039 1.0010 0.9994 1.0063 1.0045 0.9953 1.0101 1.0308 1.0123 0.9960 0.9988 1.0079 0.9963 0.9947 1.0270 1.0229 1.0047 0.9937 1.0074 1.0196 1.0010 1.0021 1.0054 1.0204 2.1044 2.0362 2.0624 3.7346 3.7657 3.8261 3.9199 3.9035 3.8963 4.1996 3.7193 3.7375 3.9494 3.9334 3.9017 3.7309 3.4204 4.0733 3.9307 3.8344 3.8498 3.8984 1.0136 1.0291 1.0039 1.0010 0.9994 1.0063 1.0045 0.9953 1.0101 1.0308 1.0123 0.9960 0.9988 1.0079 0.9963 0.9947 1.0270 1.0229 1.0047 0.9937 1.0074 1.0196 1.0010 1.0021 1.0054 1.0204 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1806 0.8152 1.8762 2.0350 0.9304 0.9169 0.9291 0.9261 0.8562 0.9854 1.0051 1.0344 1.0019 0.9931 0.9890 0.9976 0.9894 0.9919 1.0009 1.8667 0.9731 0.9538 0.9625 0.9236 0.9662 0.9771 1.0065 0.9833 0.9855 1.0015 0.9851 0.9782 1.0102 0.9794 0.9741 1.6487 0.9562 1.0036 0.8938 0.9991 0.9598 0.9880 0.9606 0.9916 0.9975 1.8846 0.9869 0.9955 1.0017 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 -0.024908877 -965.450788178255 16.68980 -15.73811 0.95169 -8.44459 7.23349 -1.21110 -6.75241 6.76200 0.00960 1.54031 3.91515