Orca 5.0.2 RELEASE 1 2 3 4 5 5s2p1d 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 1 2 2 2 2 2 2 1 2 3 4 4 4 1 1 2 2 2 5 2 1 2 1 1 2 3 5 4 2 2 1 2 1 2 2 4 2 1 1 383.2075159999998 AuxInfo=1/0/N:6,22,5,7,16,30,32,20,2,37,3,29,9,17,35,34,25,18,4,28,36,11,12,13,19,27,26,10/E:(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,27.1/rA:39nHC3C3CC3C3C3HC3OFFFHHC3C3C3N2C3HC3HHC3O1NFC3C3HC3HC3C3FC3HH/rB:s1;s2;s3;s3;s5;s6;s7;s2s7;s9;s4;s4;s4;s6;;s15;s16;s10s17;s18;s19;s20;s16s20;s22;s5;s17;s25;s25;;s28;s29;s30;s30;s32;s27s32;s34;s35;s29s35;s37;s27;/rC:-2.821,.4786,1.0397;-2.7127,-.3527,.3561;-3.7364,-1.2727,.1752;-5.0031,-1.1104,.9566;-3.5766,-2.3571,-.679;-2.3825,-2.5129,-1.3631;-1.3584,-1.5909,-1.2113;-.4255,-1.708,-1.7478;-1.535,-.5197,-.353;-.4634,.3202,-.1706;-5.3302,.1755,1.1256;-4.8994,-1.6449,2.1827;-6.0425,-1.7063,.3627;-2.2495,-3.3562,-2.027;1.2861,4.4424,-.0606;.4497,3.7925,-.2812;.5837,2.4218,-.105;-.5532,1.6498,-.3893;-1.677,2.1412,-.8447;-1.7714,3.4529,-1.0319;-2.7169,3.8132,-1.4193;-.7389,4.3263,-.7527;-.8556,5.3894,-.9058;-4.3673,-3.0815,-.8175;1.906,1.9154,.3757;2.6117,2.6196,1.0769;2.2684,.6911,-.0711;6.864,-2.2911,.5437;5.7557,-1.548,.4267;5.71,-.2949,.997;6.5591,.0919,1.5444;4.5645,.4772,.8597;4.5463,1.4574,1.3051;3.4589,.0011,.156;3.5623,-1.2802,-.3883;2.5098,-1.7634,-1.0685;4.6837,-2.0668,-.2732;4.7161,-3.0524,-.7195;1.5971,.2038,-.6452; 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 1493 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 1022 ENuc 2517.8877788783 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 7.019e-06 Time for diagonalization 0.288 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.728 sec Total time needed 1.023 sec 1 6 6 6 6 6 6 1 6 8 9 9 9 1 1 6 6 6 7 6 1 6 1 1 6 8 7 9 6 6 1 6 1 6 6 9 6 1 1 383.2075159999998 AuxInfo=1/0/N:6,22,5,7,16,30,32,20,2,37,3,29,9,17,35,34,25,18,4,28,36,11,12,13,19,27,26,10/E:(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,27.1/rA:39nHC3C3CC3C3C3HC3OFFFHHC3C3C3N2C3HC3HHC3O1NFC3C3HC3HC3C3FC3HH/rB:s1;s2;s3;s3;s5;s6;s7;s2s7;s9;s4;s4;s4;s6;;s15;s16;s10s17;s18;s19;s20;s16s20;s22;s5;s17;s25;s25;;s28;s29;s30;s30;s32;s27s32;s34;s35;s29s35;s37;s27;/rC:-2.821,.4786,1.0397;-2.7127,-.3527,.3561;-3.7364,-1.2727,.1752;-5.0031,-1.1104,.9566;-3.5766,-2.3571,-.679;-2.3825,-2.5129,-1.3631;-1.3584,-1.5909,-1.2113;-.4255,-1.708,-1.7478;-1.535,-.5197,-.353;-.4634,.3202,-.1706;-5.3302,.1755,1.1256;-4.8994,-1.6449,2.1827;-6.0425,-1.7063,.3627;-2.2495,-3.3562,-2.027;1.2861,4.4424,-.0606;.4497,3.7926,-.2812;.5837,2.4218,-.105;-.5532,1.6498,-.3893;-1.677,2.1412,-.8447;-1.7714,3.4529,-1.0319;-2.7169,3.8132,-1.4193;-.7389,4.3263,-.7527;-.8556,5.3894,-.9058;-4.3673,-3.0815,-.8175;1.906,1.9154,.3757;2.6117,2.6196,1.0769;2.2684,.6911,-.0711;6.864,-2.2911,.5437;5.7557,-1.548,.4267;5.71,-.2949,.997;6.5591,.0919,1.5444;4.5645,.4772,.8597;4.5463,1.4574,1.3051;3.4589,.0011,.156;3.5623,-1.2802,-.3883;2.5098,-1.7634,-1.0685;4.6837,-2.0668,-.2732;4.7161,-3.0524,-.7195;1.5971,.2038,-.6452; 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" 383.2075159999998 AuxInfo=1/0/N:6,22,5,7,16,30,32,20,2,37,3,29,9,17,35,34,25,18,4,28,36,11,12,13,19,27,26,10/E:(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,27.1/rA:39nHC3C3CC3C3C3HC3OFFFHHC3C3C3N2C3HC3HHC3O1NFC3C3HC3HC3C3FC3HH/rB:s1;s2;s3;s3;s5;s6;s7;s2s7;s9;s4;s4;s4;s6;;s15;s16;s10s17;s18;s19;s20;s16s20;s22;s5;s17;s25;s25;;s28;s29;s30;s30;s32;s27s32;s34;s35;s29s35;s37;s27;/rC:-2.821,.4786,1.0397;-2.7127,-.3527,.3561;-3.7364,-1.2727,.1752;-5.0031,-1.1104,.9566;-3.5766,-2.3571,-.679;-2.3825,-2.5129,-1.3631;-1.3584,-1.5909,-1.2113;-.4255,-1.708,-1.7478;-1.535,-.5197,-.353;-.4634,.3202,-.1706;-5.3302,.1755,1.1256;-4.8994,-1.6449,2.1827;-6.0425,-1.7063,.3627;-2.2495,-3.3562,-2.027;1.2861,4.4424,-.0606;.4497,3.7925,-.2812;.5837,2.4218,-.105;-.5532,1.6498,-.3893;-1.677,2.1412,-.8447;-1.7714,3.4529,-1.0319;-2.7169,3.8132,-1.4193;-.7389,4.3263,-.7527;-.8556,5.3894,-.9058;-4.3673,-3.0815,-.8175;1.906,1.9154,.3757;2.6117,2.6196,1.0769;2.2684,.6911,-.0711;6.864,-2.2911,.5437;5.7557,-1.548,.4267;5.71,-.2949,.997;6.5591,.0919,1.5444;4.5645,.4772,.8597;4.5463,1.4574,1.3051;3.4589,.0011,.156;3.5623,-1.2802,-.3883;2.5098,-1.7634,-1.0685;4.6837,-2.0668,-.2732;4.7161,-3.0524,-.7195;1.5971,.2038,-.6452; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H C O F N 1.2000 1.8500 1.6280 1.7300 1.8900 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 2226 GEPOL Volume 2388.5658 GEPOL Surface-area 1329.0516 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1490.02531300 2517.88777888 -4007.91309187 -7049.69172852 3041.77863664 -0.02546877 -2974.47918808 1484.45387508 2.00375319 99.999949912904 99.999949912904 199.999899825809 -133.239295673024 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -675.4444 -675.4320 -675.3616 -675.2550 -674.9485 -525.0960 -522.8976 -393.7921 -392.7050 -286.6053 -283.1566 -282.9046 -282.4546 -282.2542 -281.8537 -281.4405 -281.0104 -280.6319 -280.5366 -280.5209 -280.2788 -280.1614 -280.1497 -280.1452 -280.1063 -280.0813 -279.9784 -279.9128 -39.2509 -37.1406 -36.8494 -36.7465 -36.6615 -33.6804 -32.1564 -29.4870 -29.3431 -27.3260 -27.0786 -25.7627 -25.0958 -24.5592 -24.1428 -24.0165 -23.6585 -22.4687 -21.6121 -21.3241 -20.8928 -20.4978 -20.3300 -19.7924 -19.2377 -19.2036 -19.1155 -18.8382 -18.7043 -18.2222 -17.7955 -17.3422 -17.0533 -16.7109 -16.5247 -16.3856 -16.3682 -16.2632 -15.8771 -15.8543 -15.8008 -15.7691 -15.3583 -15.2268 -15.0360 -14.9088 -14.8883 -14.7879 -14.7357 -14.5986 -14.3770 -14.1397 -13.9016 -13.8605 -13.7492 -13.5014 -13.3452 -13.1045 -12.9752 -12.9138 -12.7828 -12.6992 -12.1475 -11.3858 -10.8750 -10.6064 -10.1251 -9.8602 -9.6848 -9.6392 -9.0114 -8.4941 0.3074 1.0377 1.1583 1.4317 1.6937 1.9555 3.4013 3.5656 3.9329 4.1304 4.1898 4.4141 4.7234 4.7657 5.0002 5.0277 5.1326 5.2474 5.3955 5.4690 5.7215 5.8586 6.0528 6.1514 6.2907 6.3981 6.4991 6.5987 6.7245 6.7830 6.8701 7.1613 7.2999 7.5135 7.5528 7.7354 7.8690 7.8972 8.0242 8.1065 8.1189 8.2636 8.4261 8.4655 8.6175 8.6782 8.8107 8.8578 9.0986 9.1634 9.2336 9.3444 9.4194 9.5110 9.6087 9.7529 9.9437 10.1038 10.1797 10.2204 10.3519 10.5205 10.6481 10.7734 10.7909 10.9430 11.0984 11.1814 11.2438 11.3176 11.5785 11.6369 11.6862 11.8850 12.0578 12.1149 12.1850 12.3207 12.3886 12.6438 12.7349 12.8551 12.9235 13.0202 13.0855 13.3003 13.3949 13.5090 13.6382 13.8234 13.9050 14.0427 14.0676 14.1625 14.3343 14.4513 14.6011 14.6351 14.8749 14.8830 15.0400 15.1222 15.2583 15.3462 15.5483 15.6104 15.7184 15.9045 15.9311 16.0388 16.3286 16.3849 16.4814 16.6875 16.7118 16.8455 16.9290 17.2910 17.3958 17.4711 17.9353 18.0526 18.2175 18.4340 18.5427 18.6467 18.7751 18.8439 19.0745 19.2336 19.3677 19.5500 19.7181 19.9258 20.0059 20.0308 20.1324 20.3366 20.3965 20.4761 20.5743 20.6392 20.6684 20.7396 20.9191 20.9674 21.1855 21.4076 21.4684 21.6920 21.7712 21.8577 21.8938 22.0410 22.1776 22.3349 22.5005 22.6667 22.7810 22.7948 22.9666 23.2679 23.5241 23.6056 23.6518 23.7193 23.8803 24.0998 24.2107 24.2425 24.3364 24.5141 24.6437 24.8300 24.9276 24.9587 25.2668 25.3321 25.5575 25.6117 25.8449 25.9696 26.2145 26.3001 26.4703 26.6422 26.7669 26.8751 27.0133 27.1622 27.3227 27.4206 27.5311 27.6625 27.8784 27.9754 28.0739 28.3006 28.6027 28.7382 28.7915 28.9957 29.1132 29.3624 29.3754 29.5104 29.6934 29.7654 29.8447 30.0344 30.2859 30.4077 30.6466 30.7861 30.9735 31.1418 31.1562 31.4964 31.6422 31.8634 32.3214 32.4812 32.6617 32.8240 32.9609 33.0727 33.0791 33.4547 33.6216 33.7533 34.0758 34.2931 34.4097 34.8421 34.9934 35.1028 35.2370 35.3592 35.4911 35.7424 35.7782 35.9377 36.1223 36.2558 36.4423 36.6163 36.7618 37.0769 37.3246 37.6310 37.8739 37.9323 38.0448 38.1447 38.3705 38.5871 38.6729 38.8321 39.0008 39.0104 39.2591 39.3477 39.4846 39.8052 39.8191 39.9054 40.2240 40.3172 40.4636 40.5502 40.6249 40.8138 40.8849 41.1175 41.1549 41.4840 41.7356 41.9922 42.1121 42.3499 42.6318 42.9988 43.1402 43.1544 43.2714 43.6084 43.7674 44.0121 44.0907 44.2741 44.4401 44.5612 44.9012 45.0804 45.5622 45.7474 45.9144 45.9647 46.1228 46.2952 46.5298 46.7759 46.9903 47.0959 47.2356 47.4631 47.6939 47.8189 47.9226 48.1066 48.3100 48.4264 48.5328 48.7302 48.9935 49.1396 49.2759 49.6165 49.7272 49.9293 49.9670 50.3612 50.4031 50.5901 50.8300 51.0672 51.2601 51.5312 51.7904 52.3720 52.5979 52.9037 53.3119 53.6077 53.6916 53.8123 53.9759 54.0403 54.5709 54.9008 55.1647 55.2360 55.3473 55.6451 55.8128 56.0064 56.3049 56.6097 56.6757 56.8715 57.0614 57.1683 57.3272 57.5997 57.8309 57.9589 58.3433 58.7789 58.9200 59.1074 59.2162 59.4161 59.6208 59.7881 60.0952 60.3714 60.5016 61.1355 61.4272 61.6934 61.9104 62.3047 62.4841 62.7475 63.1370 63.1874 63.4214 63.6858 63.8188 63.8419 64.1549 64.3158 64.5137 64.7355 64.9036 64.9122 65.0451 65.5244 65.6108 65.8707 66.1253 66.6508 66.7571 66.8456 67.0218 67.1259 67.2550 67.5504 67.8738 68.1754 68.2617 68.7845 68.9482 69.1017 69.5428 69.8125 70.1949 70.5162 70.8910 71.1174 71.4979 71.7771 72.0008 72.3568 72.4904 72.5547 72.5909 73.3861 73.8833 74.1455 74.3582 74.4096 74.7395 74.7859 75.0543 75.2738 75.4183 75.6865 76.0785 76.2248 76.4167 76.7641 76.8822 77.1492 77.2834 77.4340 77.6881 77.8697 78.0795 78.4266 78.5677 78.7065 78.7478 78.8341 79.1201 79.2077 79.4026 79.5240 79.6394 79.9673 80.1607 80.2188 80.5383 80.5642 80.6298 80.8461 81.0625 81.0999 81.1743 81.2095 81.4645 81.5099 81.7981 81.8049 81.9111 82.3000 82.6002 82.7530 82.8401 82.8840 83.0907 83.1126 83.2321 83.4589 83.5473 83.6745 83.8886 83.9166 83.9489 84.2393 84.3380 84.4328 84.6359 84.6942 84.8988 85.1217 85.2546 85.4112 85.6224 85.7783 85.9883 86.1297 86.4278 86.5604 86.6300 86.9577 87.1149 87.2669 87.4258 87.5427 87.5675 87.6478 87.6781 87.9868 88.0929 88.1626 88.3299 88.4442 88.5030 88.6015 88.6869 88.7529 88.9472 89.1068 89.2317 89.3076 89.3506 89.5958 89.6920 89.9867 90.0947 90.3391 90.3898 90.8076 90.8902 91.1380 91.1506 91.2870 91.5550 91.6898 91.7818 91.9466 92.1261 92.2620 92.3712 92.4771 92.6991 92.8716 92.9200 93.1368 93.1501 93.4057 93.6529 93.7039 93.7842 93.9075 94.1420 94.2703 94.5146 94.5923 94.6970 94.9825 95.1293 95.2085 95.5149 95.5863 95.7099 95.8608 96.2175 96.2869 96.3832 96.4691 96.5452 96.8191 97.0475 97.1081 97.2676 97.3699 97.4386 97.5553 97.9016 98.2274 98.3101 98.4438 98.6607 98.7489 99.0677 99.0958 99.4303 99.5595 99.7434 99.8924 100.2883 100.3509 100.5737 100.6797 100.9047 101.4189 101.6063 101.8771 102.0090 102.4990 102.6025 102.8746 103.1967 103.2699 103.3208 103.5674 103.6935 103.8441 104.1038 104.6004 104.6713 104.9247 105.1088 105.2613 105.2881 105.5383 105.7105 105.8177 105.8780 106.1352 106.2679 106.4827 106.6205 106.9017 107.0392 107.0586 107.2924 107.3462 107.5837 107.6788 107.7947 107.9218 108.0081 108.3312 108.5252 108.6858 108.6951 109.2430 109.6386 109.7553 110.0348 110.1394 110.5325 110.6328 110.7221 110.8066 111.0135 111.1333 111.4436 111.7775 111.9188 112.0772 112.3064 112.3419 112.6937 113.0238 113.2011 113.7562 113.8596 114.1607 114.4263 114.4773 114.7153 114.8498 115.1660 115.4408 115.6166 115.6962 115.8306 115.9638 116.0672 116.6614 116.6718 117.0874 117.1382 117.1758 117.3263 117.4503 117.6365 118.0122 118.2325 118.3845 118.5148 118.6167 118.8093 119.1184 119.3447 119.5199 119.7102 119.7787 120.1248 120.4453 120.6703 120.8457 120.9617 121.2772 121.4211 121.5411 121.7860 122.0010 122.1885 122.3656 122.5200 122.5652 123.2101 123.6775 124.0546 124.3256 124.6972 125.0301 125.6283 125.6768 126.1063 126.1918 126.5154 127.0013 127.5251 127.7514 128.3815 128.7405 129.3038 129.6705 129.8482 130.0050 130.0542 130.2101 130.3562 130.4941 130.7731 130.9361 131.4134 131.7788 132.0479 132.3147 132.7268 132.9224 133.2806 133.7800 134.4785 134.9848 135.0146 135.1599 135.4083 135.5969 135.7306 136.0953 136.2559 136.3206 136.7324 137.2176 137.4836 137.7513 137.9554 139.0815 139.3247 139.8365 140.5251 140.6242 141.0549 141.4190 141.8479 142.2766 142.4977 143.1194 143.4902 143.9206 144.1483 144.3939 144.6840 145.2360 145.5209 145.7607 145.9792 146.1755 146.5159 146.9878 147.0458 147.1080 147.3288 147.5472 148.0121 148.1214 148.9143 149.0876 149.4137 149.8519 150.1304 150.7620 151.0121 151.3031 151.6975 152.2153 152.5096 152.9097 154.1594 154.4083 154.4808 154.7661 154.9918 155.4761 155.6880 156.5994 157.1507 157.9341 158.8934 159.6451 160.0106 160.2437 160.5115 160.6783 160.9276 162.2085 163.0266 164.1527 164.9341 165.3019 166.8077 168.1702 168.9337 169.8412 170.3923 172.2093 173.0274 174.0000 176.5590 177.4205 178.5348 179.0685 181.4775 183.3702 183.6979 185.8722 186.9262 187.5214 188.6517 188.6741 188.7521 188.8429 189.0240 189.0466 189.0898 189.1305 189.2218 189.3898 189.5519 189.7254 189.8298 190.0084 190.5527 192.2469 192.2881 192.7251 192.7625 192.9002 193.7181 194.6729 194.8802 195.4759 195.5487 196.0340 196.6865 196.7430 199.0088 199.8173 200.4257 202.4810 202.8191 203.1680 204.8017 205.0660 205.6679 206.5850 206.8026 209.6341 209.8846 209.9688 214.2699 227.8891 228.4401 229.0299 229.3916 229.7249 232.9482 233.0898 235.3039 235.5791 235.6802 238.8877 240.6140 240.9895 241.0728 241.1863 244.1381 245.7276 247.1934 247.5112 247.5368 247.6221 249.2044 249.3269 250.2424 251.4998 615.7611 616.8139 624.6570 625.7494 628.5721 631.8713 632.8549 632.9749 633.0918 634.1431 634.9901 635.4842 635.8306 636.8982 638.1145 644.7253 649.4158 653.8175 656.6920 891.9018 904.0707 1199.4217 1215.5553 1558.6782 1559.2331 1561.4721 1562.7218 1563.6913 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.139328 -0.180318 -0.017191 0.555706 -0.173342 -0.118965 -0.217912 0.149121 0.274598 -0.325339 -0.181829 -0.181828 -0.181159 0.161720 0.144609 -0.091346 -0.090105 0.417881 -0.384293 0.042237 0.145116 -0.185060 0.158768 0.150787 0.400117 -0.495246 -0.132769 -0.218004 0.275497 -0.194784 0.151106 -0.186118 0.162638 0.081616 0.232939 -0.218474 -0.187015 0.148734 0.168578 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.8607 6.1803 6.0172 5.4443 6.1733 6.1190 6.2179 0.8509 5.7254 8.3253 9.1818 9.1818 9.1812 0.8383 0.8554 6.0913 6.0901 5.5821 7.3843 5.9578 0.8549 6.1851 0.8412 0.8492 5.5999 8.4952 7.1328 9.2180 5.7245 6.1948 0.8489 6.1861 0.8374 5.9184 5.7671 9.2185 6.1870 0.8513 0.8314 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 8.0000 9.0000 9.0000 9.0000 1.0000 1.0000 6.0000 6.0000 6.0000 7.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 8.0000 7.0000 9.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 9.0000 6.0000 1.0000 1.0000 0.1393 -0.1803 -0.0172 0.5557 -0.1733 -0.1190 -0.2179 0.1491 0.2746 -0.3253 -0.1818 -0.1818 -0.1812 0.1617 0.1446 -0.0913 -0.0901 0.4179 -0.3843 0.0422 0.1451 -0.1851 0.1588 0.1508 0.4001 -0.4952 -0.1328 -0.2180 0.2755 -0.1948 0.1511 -0.1861 0.1626 0.0816 0.2329 -0.2185 -0.1870 0.1487 0.1686 1.0262 4.0853 3.6845 4.4211 3.9847 3.9097 4.0361 1.0076 3.7449 2.0982 1.1189 1.1069 1.1202 0.9894 1.0160 3.9666 3.7092 3.9060 3.0198 4.0239 0.9934 3.9086 0.9937 1.0077 4.0843 2.0157 3.2572 1.0619 3.9176 3.9304 0.9983 3.8943 1.0315 3.8517 3.8754 1.0677 3.9015 1.0033 1.0386 1.0262 4.0853 3.6845 4.4211 3.9847 3.9097 4.0361 1.0076 3.7449 2.0982 1.1189 1.1069 1.1202 0.9894 1.0160 3.9666 3.7092 3.9060 3.0198 4.0239 0.9934 3.9086 0.9937 1.0077 4.0843 2.0157 3.2572 1.0619 3.9176 3.9304 0.9983 3.8943 1.0315 3.8517 3.8754 1.0677 3.9015 1.0033 1.0386 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9558 1.4110 1.4278 0.9905 1.3712 1.1289 1.1310 1.1301 1.4353 0.9731 1.4254 0.9765 0.9731 1.4006 0.8714 1.0292 0.9678 1.4039 1.4164 1.3330 0.9390 1.4228 1.4545 0.9759 1.4370 0.9771 1.8717 1.2300 1.0491 0.9426 1.0043 1.4349 1.3743 0.9832 1.4121 0.9384 1.3507 1.3267 0.9521 1.4390 0.9782 0 1 1 2 1 8 2 3 2 4 3 10 3 11 3 12 4 5 4 23 5 6 5 13 6 7 6 8 8 9 9 17 14 15 15 16 15 21 16 17 16 24 17 18 18 19 19 20 19 21 21 22 24 25 24 26 26 33 26 38 27 28 28 29 28 36 29 30 29 31 31 32 31 33 33 34 34 35 34 36 36 37 -0.017868791 -1490.043181786408 11.30193 -11.22530 0.07664 11.26854 -11.23203 0.03652 -7.47159 5.89640 -1.57520 1.57748 4.00964