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 S P O O O N N 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 1 2 3 3 3 4 4 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 6 6 6 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:1.5364,-.8883,2.136;1.9483,-.316,.3573;2.3497,1.2095,.2618;.7288,-.511,-.7155;3.109,-1.0488,-.4374;-2.8264,-.7816,-.9839;-2.3573,.9291,.5484;-4.6948,.3801,.0425;-5.328,-.9395,.4983;-5.2928,.789,-1.3086;-4.9921,1.4638,1.0749;-3.2025,.1713,-.1326;2.6296,1.9157,-.9881;-.5839,-.2491,-.4679;-1.5359,-.9953,-1.1459;-1.056,.7316,.3856;1.7475,3.1427,-1.0111;4.1048,2.2419,-1.0242;3.271,-2.4859,-.4254;4.4236,-2.8724,.4644;-5.169,-1.7368,-.2278;-6.4053,-.8145,.6245;-4.9199,-1.2703,1.4557;-5.1237,.029,-2.072;-6.3713,.9314,-1.2141;-4.8667,1.7279,-1.6685;-6.0725,1.5833,1.1767;-4.5796,2.4316,.7878;-4.5946,1.2137,2.0593;2.377,1.273,-1.8353;-1.2337,-1.7749,-1.8386;-.3935,1.3817,.9463;1.9273,3.7039,-1.9286;.6897,2.878,-.9882;1.9605,3.8013,-.1676;4.337,2.7748,-1.947;4.7171,1.3404,-1.0003;4.3914,2.8802,-.187;2.3478,-2.9737,-.1061;3.4547,-2.7709,-1.4607;4.5767,-3.9506,.404;5.3485,-2.3858,.1536;4.2272,-2.6181,1.5059; 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 1237 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 964 ENuc 1995.7521096412 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 3.729e-05 Time for diagonalization 0.395 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.212 sec Total time needed 0.611 sec 16 15 8 8 8 7 7 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 1 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:1.5364,-.8883,2.136;1.9482,-.316,.3573;2.3497,1.2095,.2618;.7288,-.511,-.7155;3.109,-1.0488,-.4374;-2.8264,-.7816,-.9839;-2.3573,.9291,.5484;-4.6948,.3801,.0425;-5.328,-.9395,.4983;-5.2928,.789,-1.3086;-4.9921,1.4638,1.0749;-3.2025,.1713,-.1326;2.6296,1.9157,-.9881;-.5839,-.2491,-.4679;-1.5359,-.9953,-1.1459;-1.056,.7316,.3856;1.7475,3.1427,-1.0111;4.1048,2.2419,-1.0242;3.271,-2.4859,-.4254;4.4236,-2.8724,.4644;-5.169,-1.7368,-.2278;-6.4053,-.8145,.6245;-4.9199,-1.2703,1.4557;-5.1237,.029,-2.072;-6.3713,.9314,-1.2141;-4.8667,1.7279,-1.6685;-6.0725,1.5833,1.1767;-4.5796,2.4316,.7878;-4.5946,1.2137,2.0593;2.377,1.273,-1.8353;-1.2337,-1.7749,-1.8386;-.3935,1.3817,.9463;1.9273,3.7039,-1.9286;.6898,2.878,-.9882;1.9605,3.8013,-.1676;4.337,2.7748,-1.947;4.7171,1.3404,-1.0003;4.3914,2.8802,-.187;2.3478,-2.9737,-.1061;3.4547,-2.7709,-1.4607;4.5767,-3.9506,.404;5.3485,-2.3858,.1536;4.2272,-2.6181,1.5059; 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" 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:1.5364,-.8883,2.136;1.9483,-.316,.3573;2.3497,1.2095,.2618;.7288,-.511,-.7155;3.109,-1.0488,-.4374;-2.8264,-.7816,-.9839;-2.3573,.9291,.5484;-4.6948,.3801,.0425;-5.328,-.9395,.4983;-5.2928,.789,-1.3086;-4.9921,1.4638,1.0749;-3.2025,.1713,-.1326;2.6296,1.9157,-.9881;-.5839,-.2491,-.4679;-1.5359,-.9953,-1.1459;-1.056,.7316,.3856;1.7475,3.1427,-1.0111;4.1048,2.2419,-1.0242;3.271,-2.4859,-.4254;4.4236,-2.8724,.4644;-5.169,-1.7368,-.2278;-6.4053,-.8145,.6245;-4.9199,-1.2703,1.4557;-5.1237,.029,-2.072;-6.3713,.9314,-1.2141;-4.8667,1.7279,-1.6685;-6.0725,1.5833,1.1767;-4.5796,2.4316,.7878;-4.5946,1.2137,2.0593;2.377,1.273,-1.8353;-1.2337,-1.7749,-1.8386;-.3935,1.3817,.9463;1.9273,3.7039,-1.9286;.6897,2.878,-.9882;1.9605,3.8013,-.1676;4.337,2.7748,-1.947;4.7171,1.3404,-1.0003;4.3914,2.8802,-.187;2.3478,-2.9737,-.1061;3.4547,-2.7709,-1.4607;4.5767,-3.9506,.404;5.3485,-2.3858,.1536;4.2272,-2.6181,1.5059; 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 2519 GEPOL Volume 2302.4612 GEPOL Surface-area 1307.2519 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1584.19591944 1995.75210964 -3579.94802908 -6140.32811673 2560.38008765 -0.02157631 -3163.09885990 1578.90294046 2.00335231 85.000149058837 85.000149058837 170.000298117674 -118.036340009117 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.4381 -2103.5529 -524.9722 -524.5146 -524.4506 -392.6424 -392.6300 -281.9151 -281.5617 -281.5415 -281.3004 -281.1269 -281.1152 -279.9978 -279.2784 -279.2745 -279.2644 -279.0709 -279.0533 -278.9663 -218.0273 -184.7559 -162.3379 -162.1779 -162.1745 -134.5140 -134.4906 -134.4377 -33.5201 -32.1969 -31.6542 -30.4098 -27.5843 -25.8560 -25.0860 -24.3907 -23.9715 -23.0873 -21.9760 -21.8124 -21.6171 -21.3705 -21.0450 -20.5384 -19.6474 -19.1065 -18.4353 -17.7786 -17.7037 -17.1412 -16.3157 -16.1632 -15.7250 -15.2965 -15.0677 -14.9764 -14.7713 -14.7223 -14.6026 -14.1775 -14.1567 -13.9897 -13.7341 -13.4599 -13.2561 -13.1393 -12.8943 -12.8106 -12.7769 -12.4944 -12.4343 -12.2569 -12.1106 -11.8051 -11.7104 -11.5473 -11.4619 -11.4053 -11.3203 -11.1471 -10.9216 -9.6716 -9.4720 -9.3648 -9.1957 0.7779 1.4198 3.0180 3.2344 3.3283 3.5573 3.6952 3.8499 4.1500 4.2715 4.4358 4.6456 4.7360 4.7719 4.8902 4.9466 4.9852 5.0691 5.1655 5.2481 5.4179 5.4743 5.5234 5.6758 5.7112 5.9054 6.0389 6.0577 6.3371 6.5123 6.6713 6.7094 6.7708 6.8088 6.9223 7.0380 7.0810 7.1564 7.3168 7.3960 7.5280 7.5881 7.9033 8.0486 8.0693 8.1938 8.3814 8.4664 8.5596 8.7086 9.0261 9.1329 9.2795 9.3480 9.4917 9.6233 9.7015 9.8292 10.0531 10.1181 10.2067 10.4002 10.5716 10.6226 10.8182 11.0358 11.2031 11.3727 11.4535 11.7254 11.7699 12.0258 12.0812 12.1522 12.3214 12.4934 12.5784 12.7872 12.9166 12.9677 13.0546 13.1395 13.1643 13.3822 13.5272 13.6232 13.8135 13.8896 13.9181 14.1073 14.2083 14.3487 14.3887 14.4675 14.6114 14.7170 14.7779 14.8638 14.9159 14.9651 14.9934 15.0443 15.0840 15.1506 15.1838 15.4657 15.5289 15.5643 15.6461 15.7262 15.8958 16.1156 16.2744 16.3888 16.5064 16.6083 16.9606 17.0353 17.1080 17.2436 17.4572 17.5917 17.8024 18.1704 18.2013 18.3303 18.4697 18.4906 18.8081 18.9441 19.0194 19.2551 19.4504 19.5909 19.8109 19.8690 20.1863 20.4257 20.4706 20.6063 20.8835 21.0699 21.3200 21.3976 21.5805 21.6584 21.7841 22.0042 22.2357 22.2997 22.6079 22.7961 23.0103 23.1897 23.3095 23.5582 23.8426 24.0783 24.1503 24.1901 24.2752 24.5324 24.6933 24.8099 24.9392 25.0202 25.4075 25.6249 25.6741 25.8640 25.9081 26.1543 26.3115 26.5920 26.6366 27.0476 27.1625 27.2983 27.5501 27.5740 27.8879 27.9411 28.1021 28.1190 28.3416 28.3555 28.4748 28.5916 28.6281 28.8549 28.9888 29.1156 29.1937 29.2787 29.4507 29.8593 29.9465 30.0797 30.2739 30.4558 30.6167 30.7044 31.0889 31.1999 31.5986 31.6457 31.8314 31.9216 32.1186 32.3239 32.5369 32.5992 32.7583 33.0402 33.2187 33.2559 33.3553 33.6957 33.7286 33.8609 34.1980 34.3693 34.5768 34.6625 34.7602 34.8964 35.0209 35.0949 35.2631 35.3247 35.5066 35.7128 36.0167 36.2274 36.3448 36.8567 37.1048 37.3346 37.4802 37.6618 37.8005 37.9880 38.0961 38.3764 38.4332 38.5216 38.6535 39.0235 39.0491 39.2190 39.4022 39.6916 40.1087 40.1662 40.2055 40.2870 40.6168 40.9771 41.0216 41.0931 41.1929 41.3450 41.3694 41.5143 41.5891 41.7601 41.9396 42.0896 42.3257 42.3541 42.4797 42.7181 42.8306 42.9174 43.0472 43.1081 43.1707 43.2681 43.5571 43.5736 43.8028 43.8702 44.0509 44.2704 44.3073 44.3680 44.4714 44.7245 44.7428 44.8992 44.9935 45.0663 45.3651 45.4634 45.5387 45.6956 45.8222 45.8350 46.0153 46.1107 46.2198 46.2946 46.3180 46.6807 46.8011 46.9055 47.2457 47.4194 47.4675 47.6778 47.8618 47.9928 48.1358 48.3003 48.5089 48.6815 49.0014 49.1023 49.2335 49.3788 49.3921 49.8860 50.0358 50.6397 50.8288 51.0672 51.1364 51.5085 51.5556 51.9577 52.1425 52.4689 52.6640 53.0151 53.1222 53.5137 53.7183 54.3435 54.6813 54.8177 55.1089 55.5791 55.8231 56.0214 56.1628 56.7707 56.8957 57.2226 57.4751 57.8162 58.2750 58.4293 58.5039 58.8499 59.3524 59.4404 59.7942 60.1172 60.4815 60.5377 60.6852 60.8621 61.0522 61.1979 61.6338 61.8934 62.1164 62.1996 62.3389 63.1221 63.5706 63.8397 63.9266 64.2545 64.4086 64.7270 65.0837 65.6415 65.7002 66.0904 66.4133 66.8270 67.5826 67.8946 68.2088 68.3672 68.4654 69.1432 69.2264 69.3801 69.7211 70.2417 70.3556 70.4025 70.5869 70.7736 71.0428 71.1262 71.2662 71.5466 71.7178 71.9448 72.2427 72.4270 72.6593 72.7371 73.1081 73.2716 73.3905 73.6662 73.8216 73.9409 74.0552 74.2108 74.6439 74.9961 75.4303 75.9092 76.4674 76.6077 76.6636 77.0003 77.3076 77.4922 77.6812 77.8988 77.9624 78.2486 78.7151 78.9010 79.1141 79.1606 79.2499 79.4541 79.5241 79.6097 79.8557 80.0454 80.1646 80.3311 80.5096 80.6020 80.8633 81.1344 81.3270 81.3607 81.5585 81.6364 81.6704 81.8356 81.9019 82.0964 82.3249 82.5602 82.6954 82.9687 83.1126 83.2548 83.4875 83.5912 83.6321 84.0993 84.1713 84.2067 84.3629 84.7250 84.8347 84.8884 85.1587 85.3748 85.4095 85.7556 85.9214 86.0070 86.1352 86.3343 86.4062 86.5400 86.7443 86.8188 87.0157 87.0403 87.3349 87.4395 87.9070 87.9897 88.0914 88.4886 88.7286 88.9099 88.9820 89.1908 89.4972 89.5544 89.6961 89.9818 90.2096 90.3344 90.4361 90.7114 90.8957 90.9041 91.0656 91.3411 91.5347 91.7348 91.8006 91.9719 92.2759 92.6705 92.7314 92.7858 93.1134 93.2813 93.4929 93.6184 93.8152 93.9558 94.1819 94.2721 94.3727 94.6229 94.7520 94.8345 95.0209 95.0812 95.3456 95.4182 95.7250 95.9547 96.0696 96.5241 96.7472 96.9309 97.1410 97.3475 97.6961 97.7725 97.8433 98.1920 98.2810 98.6427 98.8417 98.9300 98.9674 99.2014 99.2854 99.5942 99.7575 99.8406 99.9086 100.3148 100.4005 100.5590 100.7788 100.8168 100.8903 101.0234 101.3350 101.4321 101.6146 101.9598 102.3592 102.5398 102.9799 103.0681 103.2088 103.4083 103.6035 103.6313 103.8687 104.4599 104.8114 105.1863 105.3284 105.5105 105.7344 105.8240 105.8465 105.8759 106.0503 106.3956 106.5929 107.0047 107.1465 107.2727 107.4257 107.5417 107.6992 107.9407 108.1435 108.2634 108.4492 108.5350 108.7172 109.2015 109.3378 109.4190 109.7113 109.9469 110.3829 110.4454 110.5480 111.0462 111.0815 111.4426 111.5816 111.6214 112.0027 112.1738 112.2969 112.5436 112.7817 113.0230 113.2234 113.4509 113.6102 113.7048 113.7543 113.8401 113.9544 114.2525 114.3938 114.5920 114.6983 114.7029 114.7948 114.9222 114.9259 115.2369 115.2980 115.6924 115.8592 115.9967 116.2805 116.3953 116.5465 116.6581 116.8659 116.9593 117.0067 117.2277 117.4586 117.6683 117.7343 117.7688 118.1249 118.5319 118.7670 118.9916 119.3481 119.4169 119.6520 119.7305 120.0124 120.1440 120.9321 121.0393 121.2512 121.3169 122.0794 122.1134 122.2989 122.4186 122.5239 122.7140 122.8119 123.2116 123.8725 123.9868 124.2251 124.8678 125.0121 125.6529 125.7909 125.9677 126.2298 126.2865 127.1924 127.8846 128.3086 128.4348 128.5873 128.6109 128.7332 128.9879 129.0679 129.2806 129.3697 129.4676 129.5975 129.7781 130.4912 130.6996 131.3865 131.7010 131.9205 132.1866 132.2768 132.4859 132.8799 132.9691 133.1802 133.2115 133.2695 133.3585 133.7001 133.8510 134.2340 134.2975 134.4487 134.5331 134.6295 134.6738 134.9698 135.0315 135.5330 135.6260 136.2150 136.4287 136.7031 137.7647 138.4087 138.5117 138.9176 139.5667 140.1667 140.4466 140.8963 141.3173 141.5592 141.6450 141.9106 142.0690 142.3618 142.5771 142.6338 142.6705 142.7727 143.1910 143.3286 143.3936 143.4978 143.6962 144.4328 144.7744 145.2284 145.3892 145.4474 145.7054 145.8976 146.2427 146.4116 146.6643 147.1373 147.5008 147.5933 147.6317 148.0666 148.1283 148.2457 148.3442 148.4886 148.4988 148.5892 148.8088 148.9523 148.9891 149.2886 149.3482 149.6435 149.8604 150.0111 150.0403 150.1674 150.3561 150.5286 150.7240 151.0708 151.2812 151.8385 152.2700 152.3950 152.7466 153.0496 153.1983 153.3416 153.9198 153.9947 154.0526 154.2376 154.2854 154.5523 154.6199 155.2181 155.3634 155.5952 155.8043 155.9168 156.5745 156.6712 156.9941 157.4212 157.8460 158.0023 158.4464 158.4965 158.5294 158.6872 159.1151 159.2039 160.0463 160.1292 160.2038 160.6754 161.2675 161.3129 162.4329 163.0385 164.0443 164.9204 167.4277 168.1464 168.8706 168.9982 170.0930 170.7494 173.1334 174.5019 176.6248 178.5371 180.6621 181.3571 182.0780 183.2183 185.3388 186.6151 187.0378 187.2349 187.7869 188.8730 189.9193 190.1553 190.8724 191.8092 192.0282 194.5626 196.9494 198.5257 199.2278 199.6017 201.8538 204.3471 216.6416 228.4596 232.5207 246.6126 248.2153 260.0795 445.8421 525.3982 626.1565 628.2335 630.9937 636.3340 636.7594 638.4335 645.4460 645.7234 646.0822 646.4447 648.2966 648.7425 651.7261 887.8558 895.3374 1203.5630 1206.4101 1208.7099 -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 S P O O O N N 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 -0.418612 0.705981 -0.342590 -0.328355 -0.326427 -0.390590 -0.345238 0.292069 -0.336534 -0.338043 -0.320819 0.241503 0.143015 0.261128 -0.021896 0.001057 -0.253269 -0.254641 0.029170 -0.231154 0.095514 0.094954 0.102829 0.095944 0.095643 0.102677 0.097543 0.091704 0.093767 0.081775 0.136288 0.115853 0.098997 0.098335 0.093339 0.095639 0.092572 0.090928 0.091326 0.108045 0.094191 0.089624 0.076758 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 S P O O O N N 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 16.4186 14.2940 8.3426 8.3284 8.3264 7.3906 7.3452 5.7079 6.3365 6.3380 6.3208 5.7585 5.8570 5.7389 6.0219 5.9989 6.2533 6.2546 5.9708 6.2312 0.9045 0.9050 0.8972 0.9041 0.9044 0.8973 0.9025 0.9083 0.9062 0.9182 0.8637 0.8841 0.9010 0.9017 0.9067 0.9044 0.9074 0.9091 0.9087 0.8920 0.9058 0.9104 0.9232 16.0000 15.0000 8.0000 8.0000 8.0000 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 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 -0.4186 0.7060 -0.3426 -0.3284 -0.3264 -0.3906 -0.3452 0.2921 -0.3365 -0.3380 -0.3208 0.2415 0.1430 0.2611 -0.0219 0.0011 -0.2533 -0.2546 0.0292 -0.2312 0.0955 0.0950 0.1028 0.0959 0.0956 0.1027 0.0975 0.0917 0.0938 0.0818 0.1363 0.1159 0.0990 0.0983 0.0933 0.0956 0.0926 0.0909 0.0913 0.1080 0.0942 0.0896 0.0768 2.0210 5.5233 2.1012 2.0768 2.1040 3.0533 3.0873 3.6329 3.9328 3.9338 3.9276 3.9569 3.8369 3.6699 4.1213 4.0594 3.9200 3.9305 3.8595 3.9318 1.0182 1.0035 1.0025 1.0170 1.0032 1.0026 1.0025 1.0128 1.0118 1.0084 1.0074 1.0304 1.0072 1.0032 1.0075 1.0058 1.0153 1.0064 1.0054 0.9955 1.0081 1.0041 1.0179 2.0210 5.5233 2.1012 2.0768 2.1040 3.0533 3.0873 3.6329 3.9328 3.9338 3.9276 3.9569 3.8369 3.6699 4.1213 4.0594 3.9200 3.9305 3.8595 3.9318 1.0182 1.0035 1.0025 1.0170 1.0032 1.0026 1.0025 1.0128 1.0118 1.0084 1.0074 1.0304 1.0072 1.0032 1.0075 1.0058 1.0153 1.0064 1.0054 0.9955 1.0081 1.0041 1.0179 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.8943 1.2336 1.0227 1.2027 0.8149 0.9489 0.8348 1.3760 1.5616 1.4751 1.5125 0.9094 0.9059 0.9284 0.9656 0.9903 0.9923 0.9880 0.9905 0.9919 0.9875 0.9994 0.9896 0.9911 0.9621 0.9670 0.9957 1.3607 1.3381 0.9926 1.0086 0.9866 0.9862 0.9877 0.9858 0.9882 0.9858 0.9763 0.9857 0.9804 0.9847 0.9890 0.9821 0 1 1 2 1 3 1 4 2 12 3 13 4 18 5 11 5 14 6 11 6 15 7 8 7 9 7 10 7 11 8 20 8 21 8 22 9 23 9 24 9 25 10 26 10 27 10 28 12 16 12 17 12 29 13 14 13 15 14 30 15 31 16 32 16 33 16 34 17 35 17 36 17 37 18 19 18 38 18 39 19 40 19 41 19 42 -0.020955859 -1584.216875300873 -10.53741 11.87390 1.33649 7.12884 -7.10030 0.02854 -7.66091 5.59081 -2.07010 2.46421 6.26353