Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 S P O O O O O N N N 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 1 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.1624,2.1657,.3995;3.4139,.2754,.2213;2.3771,-.6801,1.0518;4.7786,-.3211,.7748;3.3174,-.381,-1.2179;-5.3608,.1734,-.9238;-3.8336,.6884,-2.4601;-.8275,-.3188,.0577;-2.3327,-1.3605,1.5559;.474,-.0943,-.1431;-1.0813,-1.0382,1.2128;-3.1074,-.2304,-.4065;-1.8163,.0765,-.7443;-3.3318,-.9842,.7983;1.0441,-.6711,.8925;.152,-1.277,1.7848;-4.6852,-1.4121,1.2673;-4.1264,.252,-1.3706;5.5084,.2625,1.8738;3.609,.3353,-2.4379;-6.4287,.5954,-1.7909;4.8158,.0822,3.2016;2.3392,.7633,-3.1268;-7.7261,.3434,-1.068;-1.5339,.63,-1.6291;.3712,-1.8081,2.6953;-5.2201,-1.978,.5051;-4.5689,-2.0425,2.1459;-5.3081,-.5599,1.5385;5.6894,1.3184,1.6641;6.4685,-.2505,1.8645;4.1755,-.3622,-3.0537;4.2521,1.1929,-2.2321;-6.3085,1.6547,-2.0263;-6.3849,.0328,-2.7255;3.8885,.6528,3.2638;5.4745,.4454,3.9915;4.5984,-.9663,3.4051;1.6865,-.0862,-3.3289;2.5936,1.2236,-4.0824;1.7877,1.4959,-2.5383;-7.7881,.9105,-.1388;-8.554,.657,-1.704;-7.8631,-.7144,-.8417; 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 1400 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 196 Dim 1046 ENuc 2468.4644401111 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 2.805e-05 Time for diagonalization 0.384 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.179 sec Total time needed 0.568 sec 16 15 8 8 8 8 8 7 7 7 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 1 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.1624,2.1657,.3995;3.4139,.2754,.2213;2.3771,-.6801,1.0518;4.7786,-.3211,.7748;3.3174,-.381,-1.2179;-5.3608,.1734,-.9238;-3.8336,.6884,-2.4601;-.8275,-.3188,.0577;-2.3327,-1.3605,1.5559;.474,-.0943,-.1431;-1.0813,-1.0382,1.2128;-3.1074,-.2304,-.4065;-1.8163,.0765,-.7443;-3.3318,-.9842,.7983;1.0441,-.6711,.8925;.152,-1.2769,1.7848;-4.6852,-1.4121,1.2673;-4.1264,.252,-1.3706;5.5084,.2625,1.8738;3.609,.3353,-2.4379;-6.4287,.5954,-1.7909;4.8158,.0822,3.2016;2.3392,.7633,-3.1268;-7.7261,.3434,-1.068;-1.5339,.63,-1.629;.3712,-1.8081,2.6953;-5.2201,-1.978,.5051;-4.5689,-2.0425,2.1459;-5.3081,-.5599,1.5385;5.6894,1.3184,1.6641;6.4685,-.2505,1.8645;4.1755,-.3622,-3.0537;4.2521,1.193,-2.2321;-6.3085,1.6547,-2.0263;-6.3849,.0328,-2.7255;3.8885,.6528,3.2638;5.4745,.4454,3.9915;4.5984,-.9663,3.4051;1.6865,-.0862,-3.3289;2.5936,1.2236,-4.0824;1.7877,1.4959,-2.5383;-7.7881,.9105,-.1388;-8.554,.657,-1.704;-7.8631,-.7144,-.8417; 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" 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.1624,2.1657,.3995;3.4139,.2754,.2213;2.3771,-.6801,1.0518;4.7786,-.3211,.7748;3.3174,-.381,-1.2179;-5.3608,.1734,-.9238;-3.8336,.6884,-2.4601;-.8275,-.3188,.0577;-2.3327,-1.3605,1.5559;.474,-.0943,-.1431;-1.0813,-1.0382,1.2128;-3.1074,-.2304,-.4065;-1.8163,.0765,-.7443;-3.3318,-.9842,.7983;1.0441,-.6711,.8925;.152,-1.277,1.7848;-4.6852,-1.4121,1.2673;-4.1264,.252,-1.3706;5.5084,.2625,1.8738;3.609,.3353,-2.4379;-6.4287,.5954,-1.7909;4.8158,.0822,3.2016;2.3392,.7633,-3.1268;-7.7261,.3434,-1.068;-1.5339,.63,-1.6291;.3712,-1.8081,2.6953;-5.2201,-1.978,.5051;-4.5689,-2.0425,2.1459;-5.3081,-.5599,1.5385;5.6894,1.3184,1.6641;6.4685,-.2505,1.8645;4.1755,-.3622,-3.0537;4.2521,1.1929,-2.2321;-6.3085,1.6547,-2.0263;-6.3849,.0328,-2.7255;3.8885,.6528,3.2638;5.4745,.4454,3.9915;4.5984,-.9663,3.4051;1.6865,-.0862,-3.3289;2.5936,1.2236,-4.0824;1.7877,1.4959,-2.5383;-7.7881,.9105,-.1388;-8.554,.657,-1.704;-7.8631,-.7144,-.8417; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.6280 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 2604 GEPOL Volume 2510.0744 GEPOL Surface-area 1395.8119 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1825.71257675 2468.46444011 -4294.17701686 -7414.13129055 3119.95427369 -0.02952871 -3645.42358668 1819.71100993 2.00329809 98.000062063197 98.000062063197 196.000124126394 -138.288747793632 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 2.0000 2.0000 2.0000 2.0000 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 -2419.4264 -2103.5559 -525.0514 -524.8216 -524.4381 -524.4307 -523.1287 -395.6064 -393.2002 -392.7797 -283.6306 -282.5660 -282.0031 -281.8885 -281.8075 -281.2247 -281.2050 -281.1531 -280.6151 -279.6569 -279.4340 -279.3197 -279.2669 -279.2076 -218.0141 -184.7590 -162.3239 -162.1683 -162.1589 -134.5119 -134.4855 -134.4520 -33.8403 -33.8130 -33.0786 -32.1638 -31.6421 -31.2136 -29.5876 -27.4076 -25.6509 -24.8452 -24.5002 -24.0589 -23.7494 -23.1602 -23.1096 -21.9195 -21.0539 -20.7684 -20.3174 -20.2510 -20.0184 -19.0269 -18.4268 -18.3214 -17.8215 -17.0230 -16.8791 -16.6217 -16.5034 -16.4349 -16.1888 -16.0991 -15.6662 -15.6182 -15.2324 -14.8628 -14.7313 -14.6445 -14.5978 -14.3151 -14.0499 -14.0389 -13.7465 -13.4644 -13.3876 -13.1936 -13.0878 -13.0104 -12.8048 -12.6422 -12.5309 -12.4639 -12.1100 -11.9842 -11.8088 -11.5750 -11.5129 -11.4461 -11.1070 -11.1009 -10.8315 -10.1354 -9.5647 -9.4352 -9.1937 -8.6258 0.3079 0.8066 2.9415 3.1620 3.2214 3.3838 3.4709 3.7452 3.8409 3.9742 4.0788 4.1998 4.4219 4.4441 4.6726 4.7068 4.8383 4.9340 4.9814 5.2473 5.3470 5.4607 5.5084 5.5517 5.5775 5.6595 5.7749 5.8227 5.8927 5.9728 6.0045 6.2815 6.3655 6.4226 6.6015 6.7484 6.9575 7.1379 7.2184 7.3710 7.4436 7.5976 7.6380 7.8119 7.8823 8.0987 8.3407 8.3891 8.4585 8.4748 8.5848 8.5889 8.7737 8.8554 8.9814 9.0647 9.2140 9.2624 9.4512 9.5808 9.6439 9.7748 9.8152 9.8753 10.0343 10.1122 10.3699 10.6310 10.7218 10.8302 11.0708 11.1742 11.2584 11.5658 11.7511 11.8104 11.9784 12.1132 12.1686 12.2397 12.3443 12.5793 12.6380 12.6654 12.8207 12.9016 13.1082 13.2625 13.3267 13.4276 13.5365 13.5558 13.6367 13.7046 13.8164 13.8851 13.9564 14.0516 14.1813 14.2585 14.3347 14.4645 14.5974 14.6645 14.7427 14.7824 14.9204 15.0019 15.0471 15.1371 15.2941 15.4052 15.4451 15.4917 15.5911 15.6712 15.7480 15.8972 15.9770 16.0220 16.1859 16.3285 16.4292 16.5930 16.8227 16.8653 16.9152 17.1081 17.4349 17.5231 17.6444 17.7024 17.8387 17.9791 18.1690 18.2356 18.4515 18.5778 18.7104 18.8927 18.9982 19.2320 19.4169 19.4990 19.6670 19.8210 19.9297 19.9738 20.1630 20.4179 20.5682 20.7413 20.9364 21.1349 21.1822 21.4852 21.5271 21.6261 21.7686 21.8806 22.1554 22.2458 22.3689 22.6552 22.7221 22.9678 23.2191 23.2760 23.3584 23.4411 23.5362 23.7161 23.9142 24.1098 24.2664 24.5291 24.6577 24.6854 24.7824 24.9276 25.1309 25.3380 25.4295 25.6341 25.6638 25.9033 26.2525 26.3905 26.5345 26.6132 26.8693 26.9112 26.9232 27.2132 27.2476 27.3909 27.6136 27.8023 27.9117 27.9455 28.0705 28.1381 28.2255 28.2907 28.5172 28.6372 28.7766 28.9431 29.0465 29.2367 29.4896 29.8024 29.9708 30.1559 30.2268 30.4085 30.5456 30.6263 30.6735 30.8706 31.0595 31.1403 31.2541 31.4202 31.6893 31.9208 32.1161 32.4558 32.5888 32.6720 32.8059 32.9461 33.0623 33.1365 33.4956 33.6534 33.6842 33.7883 33.8571 34.1525 34.5136 34.5796 34.6811 34.7492 34.9534 35.0841 35.2860 35.3664 35.5703 35.6543 35.7912 36.0796 36.1469 36.3827 36.5290 36.6837 36.9128 37.1881 37.5375 37.6169 37.6444 37.8358 37.9237 38.2099 38.4465 38.6313 38.7681 39.3247 39.4428 39.8768 39.9551 40.0895 40.2018 40.3718 40.3991 40.5242 40.6079 40.7588 40.8316 40.9047 41.0506 41.2205 41.3850 41.4638 41.5318 41.5819 41.7469 41.7889 41.9127 42.0599 42.2237 42.3000 42.3502 42.5250 42.5888 42.8454 42.9755 43.0335 43.1525 43.2519 43.2868 43.4386 43.5238 43.6509 43.7619 43.9375 43.9769 44.3513 44.5263 44.6988 44.7423 44.9607 45.0892 45.2684 45.3560 45.5836 45.6784 45.7675 45.8102 45.9926 46.0959 46.1686 46.2940 46.5559 46.6016 46.7043 46.8550 47.1835 47.3142 47.3725 47.6398 47.8035 47.9240 48.1142 48.2749 48.7104 49.0583 49.1625 49.5682 49.7283 49.7948 50.2414 50.3229 50.4696 50.7031 50.8279 50.9258 51.3419 51.4593 51.6523 52.0433 52.0659 52.2090 52.4639 52.5645 52.9555 53.3795 53.5258 53.8407 54.3097 54.4716 54.6246 55.2692 55.2909 55.4785 55.7172 56.3445 56.4080 56.6366 56.7558 56.9176 57.0346 57.2627 57.5497 57.7758 57.9261 58.1063 58.3428 58.5702 58.6989 58.7558 59.0435 59.2354 59.3517 59.6564 60.0066 60.1769 60.2661 60.6843 60.9335 61.2862 61.3313 61.7914 62.1395 62.3993 62.5686 62.7600 62.8787 62.9332 63.3689 63.7856 64.1062 64.2750 64.4697 64.8573 65.0824 65.2939 65.5460 65.8804 65.9766 66.2332 66.7885 66.9477 67.2757 67.3015 67.7287 67.8786 68.2458 68.5105 68.6083 68.8004 69.1361 69.5090 69.8702 70.4314 70.7347 70.8057 70.8925 70.9861 71.2634 71.3990 71.6172 71.8003 71.9492 72.1970 72.3626 72.5197 72.7139 73.0180 73.2367 73.3340 73.5488 73.7683 74.0865 74.3129 74.4483 74.6268 74.8289 75.1583 75.3755 75.4624 75.7826 76.1742 76.3426 76.4133 76.5815 76.9896 77.1549 77.2960 77.7150 77.8838 78.0685 78.3188 78.4041 78.6865 79.0932 79.1582 79.2422 79.2926 79.3678 79.4767 79.6001 79.7614 80.4234 80.4481 80.5233 80.6923 80.7847 80.8462 80.9054 80.9786 81.0652 81.2065 81.4667 81.6691 81.8648 81.9224 82.2537 82.4647 82.6992 82.9230 82.9752 83.1408 83.2100 83.4998 83.6419 83.7639 83.8827 83.9784 84.1363 84.2873 84.3880 84.5659 84.6701 84.8053 84.9235 85.1311 85.2676 85.5485 85.6494 85.8844 86.1133 86.2391 86.3234 86.4164 86.5796 86.7511 86.8070 87.0335 87.2209 87.2790 87.3160 87.4516 87.6961 87.8316 87.8831 88.2145 88.2553 88.4050 88.5940 88.8390 89.0477 89.1774 89.3246 89.5869 89.6829 89.7552 89.8526 90.0408 90.0504 90.1065 90.4233 90.5047 90.6609 90.8485 91.0408 91.2941 91.3095 91.5948 91.9102 92.0229 92.2351 92.4331 92.5714 92.7819 93.0326 93.3334 93.3514 93.5771 93.6202 93.9552 94.0735 94.3231 94.4340 94.5405 94.6006 94.7110 94.7992 94.9614 95.3901 95.4244 95.6124 95.8003 96.0031 96.2890 96.9066 97.1098 97.3862 97.4164 97.4978 97.7276 97.8981 98.0516 98.1391 98.4614 98.6357 98.7753 98.9086 99.0903 99.4704 99.8254 99.9148 100.1519 100.2162 100.2742 100.5489 100.6424 100.7815 100.8600 100.9956 101.2104 101.3872 101.5973 101.7421 101.9093 102.4189 102.5433 102.8159 103.0076 103.0322 103.3755 103.4590 103.6636 103.9253 104.1987 104.5593 104.9813 105.1128 105.2533 105.5650 105.6634 105.9363 106.0664 106.1950 106.3234 106.4859 106.7207 106.8022 106.9183 107.2583 107.3444 107.4365 107.5629 107.7229 107.7939 108.1939 108.4218 108.5199 108.7149 108.8598 108.9388 109.0745 109.3134 109.8417 109.9320 110.0125 110.1865 110.5086 110.5817 110.8758 111.0234 111.0555 111.2333 111.2725 111.5291 111.6953 111.9999 112.0433 112.3725 112.6551 112.7449 112.9408 113.2548 113.3809 113.4444 113.5810 113.6920 113.7948 113.8752 113.9616 114.2408 114.4520 114.6727 114.7414 114.8345 115.0248 115.1842 115.2048 115.4861 115.6849 115.8193 116.1154 116.4786 116.9062 117.1324 117.4019 117.6680 117.7351 117.8340 118.2881 118.5277 118.5810 119.0154 119.2812 119.4825 119.5245 119.6941 119.7259 119.9534 120.3354 120.6729 121.2643 121.2917 121.4949 121.5198 121.8253 121.9761 122.2618 122.5211 122.8937 123.0549 123.2094 123.4205 123.5664 123.8362 124.6719 125.3485 125.6308 126.2247 126.4385 126.5570 126.9998 127.1394 127.2108 127.4365 127.6944 128.2896 128.3317 128.5982 128.6579 128.8899 129.3450 129.5051 129.7648 130.3782 130.3879 130.8891 131.4699 131.8310 132.2913 132.7579 133.1281 133.2302 133.3455 133.5178 133.6192 133.7515 133.8028 133.9641 133.9851 134.1341 134.3387 134.4714 134.7084 134.7598 134.8178 134.9904 135.1948 135.7969 136.7382 136.8734 136.9293 137.7627 138.1082 138.2279 138.3785 138.5142 138.9768 139.1898 139.3764 139.4777 140.1686 140.2848 140.9089 141.4796 141.6051 141.6817 141.9565 142.4635 142.7725 143.1143 143.2217 143.3705 143.4951 143.5797 143.6785 143.8403 143.9532 144.0113 144.1475 144.3450 144.6719 144.8723 144.9077 145.2978 145.8700 146.1609 146.9302 147.0784 147.2245 147.4407 147.6580 147.7934 147.9534 148.1316 148.1441 148.2767 148.3392 148.4262 148.4670 148.5678 148.6611 148.9041 148.9657 149.3055 149.6858 149.8274 150.1467 150.2785 150.5785 150.6478 150.7799 151.0034 151.0110 151.2481 151.4110 152.0224 152.0560 152.3873 152.5177 152.7293 152.9739 153.2293 153.4823 153.7169 153.9505 154.1458 154.1980 154.8962 155.3266 155.3659 155.5130 155.9348 156.3109 156.5787 156.7529 156.8719 157.0443 157.4180 157.5103 157.7488 157.9142 158.0797 158.2722 158.6846 159.2916 160.0025 161.0207 161.3315 161.8394 161.9395 162.2810 162.5833 162.6540 163.2848 164.0777 164.8229 167.1122 167.5884 167.7410 168.5073 168.7264 169.1364 171.5838 171.7723 171.9921 172.6866 173.6065 174.1315 175.3230 176.0568 178.2123 178.5811 179.0533 179.7191 181.5985 182.0058 182.2388 182.6244 183.3887 184.4654 186.3808 186.7022 187.0235 187.2842 187.4641 187.7134 187.8160 188.4271 189.1746 190.0120 190.2518 191.1199 191.4909 192.3532 193.0010 194.3996 195.6964 196.3189 197.4824 197.9982 199.1949 199.5397 200.8429 202.5268 203.5560 206.0797 206.8791 216.6658 228.3406 232.3143 246.8881 248.5646 259.0523 443.7103 523.4191 627.1080 631.2062 633.4114 636.1883 636.4977 637.6497 639.3358 642.0334 642.4968 646.4055 646.5798 646.6268 646.8280 651.4614 883.2564 890.8135 904.5239 1197.8317 1203.6256 1203.7623 1206.8476 1210.7754 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 S P O O O O O N N N 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 -0.439314 0.759610 -0.312842 -0.343375 -0.338825 -0.271781 -0.467994 0.179483 -0.347214 -0.406545 0.204819 -0.123293 0.093004 0.190337 0.331907 -0.322942 -0.261827 0.467305 0.026770 0.043543 0.032121 -0.237638 -0.237689 -0.258565 0.152920 0.166769 0.108684 0.098525 0.106755 0.094579 0.108776 0.106080 0.087714 0.100426 0.099889 0.080284 0.098246 0.091133 0.087275 0.102334 0.074740 0.090355 0.096376 0.089085 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 S P O O O O O N N N 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 16.4393 14.2404 8.3128 8.3434 8.3388 8.2718 8.4680 6.8205 7.3472 7.4065 5.7952 6.1233 5.9070 5.8097 5.6681 6.3229 6.2618 5.5327 5.9732 5.9565 5.9679 6.2376 6.2377 6.2586 0.8471 0.8332 0.8913 0.9015 0.8932 0.9054 0.8912 0.8939 0.9123 0.8996 0.9001 0.9197 0.9018 0.9089 0.9127 0.8977 0.9253 0.9096 0.9036 0.9109 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 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 -0.4393 0.7596 -0.3128 -0.3434 -0.3388 -0.2718 -0.4680 0.1795 -0.3472 -0.4065 0.2048 -0.1233 0.0930 0.1903 0.3319 -0.3229 -0.2618 0.4673 0.0268 0.0435 0.0321 -0.2376 -0.2377 -0.2586 0.1529 0.1668 0.1087 0.0985 0.1068 0.0946 0.1088 0.1061 0.0877 0.1004 0.0999 0.0803 0.0982 0.0911 0.0873 0.1023 0.0747 0.0904 0.0964 0.0891 1.9812 5.4803 2.1761 2.1224 2.1128 2.1559 2.0442 3.4217 3.1324 2.8014 4.0316 3.7323 4.0182 3.8368 4.0661 3.8874 3.9235 4.1183 3.8646 3.8587 3.8478 3.8839 3.9012 3.9651 1.0278 0.9997 1.0014 1.0243 1.0017 1.0096 0.9920 0.9960 1.0105 0.9946 0.9971 1.0190 1.0090 1.0065 1.0067 1.0104 1.0189 1.0028 1.0073 1.0023 1.9812 5.4803 2.1761 2.1224 2.1128 2.1559 2.0442 3.4217 3.1324 2.8014 4.0316 3.7323 4.0182 3.8368 4.0661 3.8874 3.9235 4.1183 3.8646 3.8587 3.8478 3.8839 3.9012 3.9651 1.0278 0.9997 1.0014 1.0243 1.0017 1.0096 0.9920 0.9960 1.0105 0.9946 0.9971 1.0190 1.0090 1.0065 1.0067 1.0104 1.0189 1.0028 1.0073 1.0023 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.8036 1.0512 1.2326 1.2126 1.0487 0.8664 0.8535 1.2513 0.8533 1.8922 0.9861 1.0904 1.2798 1.3568 1.6149 0.1065 1.5416 1.4110 1.5560 1.1542 0.9888 0.9418 0.9429 1.3470 0.9760 0.9867 1.0013 0.9728 0.9562 0.9984 0.9777 0.9664 0.9811 0.9897 0.9757 0.9808 0.9846 0.9816 0.9818 0.9853 0.9870 0.9847 0.9843 0.9900 0.9876 0.9899 0 1 1 2 1 3 1 4 2 14 3 18 4 19 5 17 5 20 6 17 7 9 7 10 7 12 8 10 8 13 9 10 9 14 10 15 11 12 11 13 11 17 12 24 13 16 14 15 15 25 16 26 16 27 16 28 18 21 18 29 18 30 19 22 19 31 19 32 20 23 20 33 20 34 21 35 21 36 21 37 22 38 22 39 22 40 23 41 23 42 23 43 -0.020261202 -1825.732837947851 -14.86448 13.63666 -1.22782 0.48341 -0.93664 -0.45322 -2.96417 2.85788 -0.10629 1.31310 3.33764