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 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 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 3 276.20149999999984 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.3102,-.511,.5764;-1.4232,.8276,1.0418;4.1238,-.9739,3.1432;-3.0725,-1.464,-.3193;-2.7933,-.4981,-1.4282;-1.6502,-.9757,-.5329;-3.8737,-1.036,.8848;-3.3127,-2.9041,-.7048;-3.2919,.8915,-1.4348;-.9587,-.1074,.4354;-3.966,1.4708,-2.4351;1.187,.1762,1.4694;-4.4207,2.8956,-2.3217;-4.3381,.8101,-3.7276;1.7919,-.7703,2.4974;2.3593,.7062,.6869;3.5254,.3296,1.2309;3.2803,-.5317,2.3936;2.1423,1.5463,-.5136;4.9064,.6814,.7665;5.3058,-.1157,-.3873;5.6144,-.7823,-1.3386;-2.7357,-.9595,-2.4078;-.9909,-1.6977,-.9999;-3.7884,.0198,1.1258;-4.9306,-1.2425,.7048;-3.5767,-1.6047,1.7683;-4.3649,-3.0655,-.9489;-2.7227,-3.1988,-1.5737;-3.0557,-3.5778,.1156;-3.1056,1.4912,-.5526;.6616,1.0051,1.9485;1.5819,-1.8131,2.2469;1.433,-.5982,3.5124;-4.0165,3.5022,-3.137;-5.5093,2.969,-2.3956;-4.1164,3.354,-1.3806;-4.0554,-.239,-3.7908;-5.4187,.8664,-3.8847;-3.8794,1.3305,-4.5729;1.7992,.9327,-1.3502;3.0501,2.0571,-.8309;1.3676,2.2939,-.3329;4.9652,1.742,.5093;5.6204,.5227,1.5785;5.8888,-1.3766,-2.181; 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 1342 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 1018 ENuc 1746.7013717206 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 1.453e-05 Time for diagonalization 0.456 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.285 sec Total time needed 0.749 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 1 276.20149999999984 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.3102,-.511,.5764;-1.4232,.8276,1.0418;4.1238,-.9739,3.1432;-3.0725,-1.464,-.3193;-2.7933,-.4981,-1.4282;-1.6502,-.9757,-.5328;-3.8737,-1.036,.8848;-3.3127,-2.9041,-.7048;-3.2919,.8915,-1.4348;-.9587,-.1074,.4354;-3.966,1.4708,-2.4351;1.187,.1762,1.4694;-4.4207,2.8956,-2.3217;-4.3381,.8101,-3.7276;1.7919,-.7703,2.4974;2.3593,.7062,.6869;3.5254,.3296,1.2309;3.2803,-.5317,2.3936;2.1423,1.5463,-.5136;4.9064,.6814,.7665;5.3058,-.1157,-.3873;5.6144,-.7823,-1.3386;-2.7357,-.9595,-2.4078;-.9909,-1.6977,-.9999;-3.7884,.0198,1.1258;-4.9306,-1.2425,.7048;-3.5767,-1.6047,1.7683;-4.3649,-3.0655,-.9489;-2.7227,-3.1988,-1.5737;-3.0557,-3.5778,.1156;-3.1056,1.4912,-.5526;.6616,1.0051,1.9485;1.5819,-1.8131,2.2469;1.433,-.5982,3.5124;-4.0165,3.5022,-3.137;-5.5093,2.969,-2.3956;-4.1164,3.354,-1.3806;-4.0554,-.239,-3.7909;-5.4187,.8664,-3.8847;-3.8794,1.3305,-4.5729;1.7992,.9327,-1.3502;3.0501,2.0571,-.8309;1.3676,2.2939,-.3329;4.9652,1.742,.5093;5.6204,.5227,1.5785;5.8888,-1.3766,-2.181; 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.3102,-.511,.5764;-1.4232,.8276,1.0418;4.1238,-.9739,3.1432;-3.0725,-1.464,-.3193;-2.7933,-.4981,-1.4282;-1.6502,-.9757,-.5329;-3.8737,-1.036,.8848;-3.3127,-2.9041,-.7048;-3.2919,.8915,-1.4348;-.9587,-.1074,.4354;-3.966,1.4708,-2.4351;1.187,.1762,1.4694;-4.4207,2.8956,-2.3217;-4.3381,.8101,-3.7276;1.7919,-.7703,2.4974;2.3593,.7062,.6869;3.5254,.3296,1.2309;3.2803,-.5317,2.3936;2.1423,1.5463,-.5136;4.9064,.6814,.7665;5.3058,-.1157,-.3873;5.6144,-.7823,-1.3386;-2.7357,-.9595,-2.4078;-.9909,-1.6977,-.9999;-3.7884,.0198,1.1258;-4.9306,-1.2425,.7048;-3.5767,-1.6047,1.7683;-4.3649,-3.0655,-.9489;-2.7227,-3.1988,-1.5737;-3.0557,-3.5778,.1156;-3.1056,1.4912,-.5526;.6616,1.0051,1.9485;1.5819,-1.8131,2.2469;1.433,-.5982,3.5124;-4.0165,3.5022,-3.137;-5.5093,2.969,-2.3956;-4.1164,3.354,-1.3806;-4.0554,-.239,-3.7908;-5.4187,.8664,-3.8847;-3.8794,1.3305,-4.5729;1.7992,.9327,-1.3502;3.0501,2.0571,-.8309;1.3676,2.2939,-.3329;4.9652,1.742,.5093;5.6204,.5227,1.5785;5.8888,-1.3766,-2.181; 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 2775 GEPOL Volume 2206.9875 GEPOL Surface-area 1316.8755 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -964.17074293 1746.70137172 -2710.87211465 -4778.21370620 2067.34159155 -0.03160422 -1923.93579543 959.76505250 2.00459038 80.999953302273 80.999953302273 161.999906604547 -94.695460546334 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.7374 -523.1307 -523.0607 -283.4310 -282.2235 -281.5736 -280.6668 -280.4332 -280.3008 -280.0984 -280.0204 -279.9937 -279.9883 -279.7831 -279.7479 -279.5812 -279.5089 -279.2650 -279.2081 -279.1851 -279.1481 -279.1405 -33.6456 -31.7614 -31.1593 -27.3632 -27.0574 -25.1739 -25.0967 -23.8781 -23.4576 -23.0922 -22.4939 -21.9442 -21.7767 -21.6447 -21.4196 -20.1472 -18.7124 -18.3276 -18.0275 -17.6222 -17.2589 -16.9786 -16.4767 -16.2274 -15.7716 -15.6797 -15.6404 -15.4354 -15.2652 -14.7866 -14.7214 -14.4844 -14.3713 -14.1256 -14.0550 -13.9934 -13.8056 -13.6306 -13.4637 -13.2714 -13.0219 -12.8974 -12.8664 -12.8441 -12.6555 -12.5384 -12.3051 -12.1887 -12.0535 -11.4045 -11.0665 -11.0026 -10.4579 -10.3427 -10.1588 -10.0764 -9.6847 -9.5053 -8.4325 0.6178 2.0615 2.7285 2.8885 3.0853 3.2477 3.3804 3.7049 3.7170 4.0124 4.0997 4.1992 4.5637 4.6525 4.6761 4.8608 5.0131 5.0211 5.1884 5.2732 5.3208 5.4626 5.5160 5.6061 5.7580 6.0188 6.0785 6.1662 6.2816 6.3115 6.4156 6.5057 6.5602 6.5872 6.7211 6.8414 6.8650 7.0211 7.1352 7.2545 7.3687 7.5766 7.6269 7.7683 7.8665 8.0646 8.1060 8.2197 8.2459 8.4117 8.4674 8.6902 8.8514 9.1186 9.1244 9.3175 9.4739 9.7227 9.8817 9.9380 10.0716 10.2764 10.3931 10.5523 10.5889 10.8003 10.9493 10.9997 11.1932 11.2296 11.3929 11.4771 11.7023 11.9459 12.0423 12.1370 12.1629 12.2710 12.4472 12.5966 12.6293 12.8419 12.9288 13.0306 13.1086 13.1616 13.2236 13.3299 13.5319 13.6196 13.6484 13.7274 13.7991 13.9346 13.9912 14.0566 14.2018 14.3203 14.3260 14.4186 14.6012 14.6320 14.6890 14.8827 15.0188 15.0814 15.1067 15.1638 15.2201 15.3031 15.3844 15.4396 15.5089 15.5765 15.6961 15.8920 15.9360 16.0132 16.1385 16.2208 16.3245 16.4343 16.5716 16.6119 16.7113 16.9014 17.0213 17.0828 17.1314 17.2715 17.3285 17.6945 17.8749 18.1319 18.1829 18.2805 18.3114 18.3727 18.7278 19.0426 19.1715 19.2627 19.5650 19.6683 19.9391 20.0730 20.1097 20.3280 20.4585 20.5258 20.6783 20.8001 20.9905 21.1063 21.3427 21.5059 21.6843 21.9314 22.3070 22.4969 22.6604 22.9705 23.3566 23.4995 23.6569 23.9455 24.0528 24.1150 24.4200 24.5490 24.5636 24.8670 24.9434 25.0841 25.1771 25.5183 25.6948 25.9707 26.0059 26.2371 26.3059 26.4599 26.4852 26.7801 26.8408 26.9083 27.3661 27.4058 27.4309 27.6855 27.7596 27.9773 28.1208 28.2627 28.3067 28.3664 28.4355 28.5993 28.7647 29.0355 29.1049 29.2028 29.3927 29.4378 29.5654 29.6801 29.8716 29.9183 30.0647 30.1975 30.2406 30.5015 30.7240 30.8722 30.9855 31.2293 31.2858 31.4386 31.5321 31.7505 31.8519 31.9859 32.0560 32.1595 32.2723 32.4068 32.4808 32.5954 32.7247 32.8954 33.1630 33.2209 33.4327 33.5574 33.6350 33.9724 34.0342 34.2662 34.3566 34.5124 34.5473 34.6975 35.1635 35.2687 35.3859 35.6241 35.8641 36.0337 36.2016 36.2347 36.4417 36.6631 37.0353 37.1374 37.2879 37.3865 37.4406 37.5730 37.7207 37.7512 38.0646 38.2835 38.4848 38.5227 38.6120 38.7991 38.8661 39.0291 39.0865 39.2519 39.5706 39.6215 39.7629 39.9649 40.0694 40.3855 40.4807 40.7368 40.8654 40.9179 41.0082 41.4605 41.5376 41.5911 41.6484 41.7161 41.8222 42.0149 42.2365 42.3511 42.4553 42.5235 42.6286 42.8314 42.9355 43.0683 43.2074 43.3169 43.4955 43.6642 43.7204 43.7589 43.8530 43.9594 44.0532 44.1431 44.1966 44.3508 44.5719 44.6221 44.6578 44.7300 45.0202 45.2119 45.4149 45.6211 45.6705 45.8770 45.9809 46.1897 46.2396 46.5326 46.6402 46.7715 46.9189 47.0549 47.3613 47.4760 47.6987 48.0616 48.1723 48.3071 48.5064 48.5833 48.9796 49.0635 49.1941 49.5126 49.9562 50.1651 50.2227 50.4068 50.8430 50.9625 51.0440 51.4989 51.8774 52.0464 52.3224 52.4889 53.4156 53.7682 54.0046 54.3409 54.6058 54.7604 54.8615 55.0946 55.5834 55.9605 56.0807 56.1947 56.5379 56.8258 57.2267 57.5060 57.6659 57.8928 58.1227 58.4596 58.6152 58.9537 59.1580 59.3196 59.7584 60.1155 60.3476 60.6022 60.9248 61.2307 61.3404 61.7696 62.0894 62.2997 62.4644 62.6491 62.9525 63.1594 63.4473 63.7426 64.3945 64.4792 64.5012 64.8646 65.4218 65.6948 66.0150 66.6942 66.8535 67.3253 67.4971 67.7653 67.9418 68.2469 68.3897 69.1055 69.4102 69.6297 69.7747 70.1507 70.7703 70.9632 70.9978 71.3121 71.3971 71.4471 71.6073 71.7381 71.9066 72.1885 72.2776 72.5590 72.6403 73.0656 73.2058 73.2914 73.4333 73.6394 73.9946 74.0663 74.3011 74.3836 74.6473 74.8940 74.9757 75.0527 75.3027 75.4898 75.7390 76.1348 76.2119 76.2992 76.8733 76.9405 77.0358 77.1732 77.4072 77.6785 77.7714 78.1561 78.2789 78.4022 78.5057 78.6769 78.9581 79.2360 79.3286 79.4134 79.5530 79.7033 79.7787 79.8138 79.9232 80.0765 80.2585 80.3308 80.5630 80.5750 80.8099 80.8668 80.9959 81.1896 81.3048 81.3858 81.5491 81.7119 81.9396 82.0377 82.1927 82.3432 82.4372 82.5779 82.7194 82.8055 82.8861 83.0569 83.1232 83.1885 83.2628 83.5602 83.6648 83.8248 83.9240 83.9899 84.2237 84.5619 84.6103 84.6943 84.8269 84.9740 85.1111 85.3076 85.3248 85.4017 85.4678 85.6673 85.7789 86.0332 86.0509 86.1542 86.5079 86.6805 86.7665 86.8406 86.9843 87.0931 87.1962 87.2417 87.3639 87.6652 87.7437 87.9798 88.0434 88.2502 88.2921 88.3950 88.7644 88.8101 89.3100 89.4523 89.5516 89.8405 89.9367 90.1108 90.2245 90.4229 90.4638 90.8992 90.9546 91.0876 91.1614 91.2927 91.3459 91.5234 91.5505 91.7118 91.8923 92.0221 92.1887 92.3139 92.6649 92.7570 92.8089 93.1389 93.1769 93.2496 93.3461 93.5387 93.6241 93.8712 94.1311 94.2525 94.3324 94.4699 94.5770 94.6883 94.9714 95.1515 95.2539 95.6008 95.7985 95.8871 96.0274 96.1629 96.3813 96.5322 96.7356 96.8662 96.9078 96.9930 97.2478 97.3171 97.4827 97.5584 97.6614 98.1737 98.4247 98.5565 98.7698 98.8236 98.9731 99.0491 99.1431 99.3540 99.4347 99.5490 99.8269 99.9362 100.1214 100.2050 100.3613 100.4767 100.5346 100.6012 100.8119 100.9745 101.0595 101.1353 101.4273 101.8208 101.9394 102.1241 102.3987 102.6437 102.7507 102.8977 103.2254 103.2948 103.4470 103.5971 103.7178 103.8464 103.8866 104.1845 104.4588 104.5831 104.7944 105.0884 105.4045 105.4811 105.6468 105.8533 106.3156 106.6751 106.7362 106.9621 107.2665 107.2893 107.4928 107.7674 108.0393 108.1142 108.2762 108.4886 108.6855 108.9430 108.9812 109.0177 109.2235 109.4173 109.4287 109.5186 109.6130 109.8528 109.9890 110.2724 110.3265 110.4628 110.8356 110.9332 111.0914 111.2216 111.4526 111.5772 111.6735 111.7928 111.9821 112.2015 112.2740 112.3621 112.5583 112.7294 112.9657 113.1398 113.3338 113.3542 113.4857 113.7943 113.8813 114.0021 114.0768 114.4750 114.5528 114.6096 114.8836 114.9006 115.1442 115.2418 115.4693 115.7144 115.8887 115.9610 115.9718 116.1650 116.3110 116.3824 116.6471 116.6913 116.9436 117.0124 117.0471 117.1694 117.3349 117.4383 117.6379 117.6913 117.8567 118.0764 118.4102 118.5596 118.6494 118.8423 119.1663 119.3573 119.5181 119.6657 120.0416 120.1578 120.2749 120.4372 120.7495 120.8113 121.0953 121.2660 121.5416 121.6505 121.9549 122.3065 122.5602 122.7735 122.8769 123.1017 123.4044 123.6036 123.7575 123.9010 123.9961 124.5242 124.6426 124.7864 125.1376 125.6017 125.8657 125.9841 126.2812 126.8826 127.0546 127.2333 127.8347 127.8784 128.2254 128.5171 128.6626 128.9864 129.1162 129.2601 129.4739 129.7653 129.9231 130.1496 130.3028 130.4453 130.5604 130.7777 130.9593 131.2022 131.2730 131.5352 131.7756 132.1067 132.7244 132.9760 133.1418 133.2772 133.5145 133.8284 134.0188 134.3580 134.3692 134.6463 134.8026 134.8995 135.5522 136.1722 136.5872 136.7587 137.1154 137.5648 137.7566 138.2229 138.5026 138.8417 139.1682 139.7158 140.0100 140.3090 140.8013 140.9972 141.0416 141.1787 141.4313 141.8284 141.9804 142.0993 142.3378 142.4757 142.8267 143.0191 143.2732 143.3988 143.7529 143.9015 144.0699 144.1431 144.3116 144.5180 144.8937 144.9933 145.2470 145.3867 145.6216 145.8714 145.9160 146.0268 146.2310 146.4929 146.5103 146.7127 146.7842 147.0285 147.1763 147.3664 147.8070 147.9474 148.0828 148.2825 148.4011 148.8594 149.0014 149.0771 149.3729 149.4894 149.7689 149.8676 149.9603 150.2456 150.6320 150.7317 150.7937 150.8719 151.2661 151.5494 151.6167 151.7802 151.8879 152.5241 152.9314 153.1961 153.5663 153.9380 154.1370 154.2659 154.8896 155.0046 155.3624 155.8306 156.7610 156.8483 157.2807 157.3946 157.6042 157.8519 158.0261 158.1376 158.3235 158.5524 158.8719 159.2515 159.4378 159.5843 159.9712 160.1121 160.2970 160.9889 161.2138 161.7900 161.9234 163.4146 165.0430 167.7863 168.5131 168.7930 171.6071 172.6647 173.2178 176.4501 176.8035 177.9523 178.9177 179.8554 182.3162 183.4721 184.5904 185.5972 187.4718 188.5051 188.8097 193.5656 194.3779 194.9903 196.2064 196.6299 199.1852 205.3841 208.4559 614.1887 621.2754 626.5788 632.3195 633.7585 635.3290 637.1008 639.5212 640.3008 641.6407 643.3207 643.7484 644.8288 644.9826 647.5467 648.3020 650.1595 651.1284 651.4178 1198.7350 1200.7958 1214.2986 -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 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 -0.298026 -0.470134 -0.444303 0.117008 0.029346 -0.127344 -0.285894 -0.261832 -0.301826 0.413490 -0.039105 0.244413 -0.222855 -0.255191 -0.134733 -0.018051 -0.091973 0.293133 -0.261406 -0.110228 -0.446850 0.039067 0.112839 0.096277 0.096995 0.097069 0.102736 0.094454 0.086957 0.093347 0.125183 0.104857 0.099559 0.099721 0.092148 0.092740 0.088822 0.088096 0.094382 0.096575 0.113934 0.106447 0.117781 0.132157 0.113108 0.287108 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 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 8.2980 8.4701 8.4443 5.8830 5.9707 6.1273 6.2859 6.2618 6.3018 5.5865 6.0391 5.7556 6.2229 6.2552 6.1347 6.0181 6.0920 5.7069 6.2614 6.1102 6.4469 5.9609 0.8872 0.9037 0.9030 0.9029 0.8973 0.9055 0.9130 0.9067 0.8748 0.8951 0.9004 0.9003 0.9079 0.9073 0.9112 0.9119 0.9056 0.9034 0.8861 0.8936 0.8822 0.8678 0.8869 0.7129 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 -0.2980 -0.4701 -0.4443 0.1170 0.0293 -0.1273 -0.2859 -0.2618 -0.3018 0.4135 -0.0391 0.2444 -0.2229 -0.2552 -0.1347 -0.0181 -0.0920 0.2931 -0.2614 -0.1102 -0.4469 0.0391 0.1128 0.0963 0.0970 0.0971 0.1027 0.0945 0.0870 0.0933 0.1252 0.1049 0.0996 0.0997 0.0921 0.0927 0.0888 0.0881 0.0944 0.0966 0.1139 0.1064 0.1178 0.1322 0.1131 0.2871 2.1245 2.0308 2.0629 3.7070 3.7411 3.9049 3.9121 3.9108 3.8561 4.0957 3.7636 3.7655 3.9251 3.9411 3.8990 3.7160 3.5226 4.0627 3.9379 3.8850 3.8322 3.5444 1.0053 1.0308 1.0129 1.0018 0.9992 1.0017 1.0052 1.0024 1.0243 1.0370 1.0280 1.0250 0.9959 0.9967 1.0087 1.0121 0.9973 0.9966 1.0008 1.0018 1.0037 0.9892 1.0180 0.9470 2.1245 2.0308 2.0629 3.7070 3.7411 3.9049 3.9121 3.9108 3.8561 4.0957 3.7636 3.7655 3.9251 3.9411 3.8990 3.7160 3.5226 4.0627 3.9379 3.8850 3.8322 3.5444 1.0053 1.0308 1.0129 1.0018 0.9992 1.0017 1.0052 1.0024 1.0243 1.0370 1.0280 1.0250 0.9959 0.9967 1.0087 1.0121 0.9973 0.9966 1.0008 1.0018 1.0037 0.9892 1.0180 0.9470 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1539 0.8091 1.8391 2.0140 0.8966 0.8839 0.9456 0.9392 0.8966 0.9580 1.0181 1.0167 1.0322 0.9914 0.9894 0.9898 0.9940 0.9848 0.9921 1.8595 0.9733 0.9603 0.9658 0.9271 0.9717 0.9735 0.9798 0.9829 1.0012 1.0044 0.9825 0.9842 1.0070 0.9715 0.9769 1.6677 0.9425 0.9987 0.8989 0.9706 0.9979 0.9819 1.1401 -0.1376 0.9970 0.9871 2.6726 0.9361 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 34 12 35 12 36 13 37 13 38 13 39 14 17 14 32 14 33 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 21 19 43 19 44 20 21 21 45 -0.020872237 -964.191615162535 -27.94861 26.54401 -1.40460 2.82923 -2.52245 0.30678 -15.85494 14.05379 -1.80115 2.30459 5.85781