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 N 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 H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45nN2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:-.2801,1.8712,.1626;.0636,4.1419,.7312;1.0836,2.4499,1.918;-1.651,-2.2582,.8404;-.5418,-3.3072,.8922;-2.2906,-2.0953,-.534;.6648,-3.0209,-.001;-3.3812,-1.0252,-.5876;1.3601,-1.696,.2873;-2.8979,.3958,-.2994;2.5864,-1.4653,-.5866;-1.9498,.9638,-1.3506;3.2709,-.1296,-.3252;-1.22,2.2139,-.8759;4.4712,.1105,-1.228;.2416,2.7912,.8811;-1.2552,-1.2998,1.1869;-2.428,-2.5337,1.5616;-.9569,-4.2842,.6231;-.1985,-3.4025,1.9276;-2.7229,-3.0546,-.8379;-1.5225,-1.8708,-1.2795;.3658,-3.0481,-1.0537;1.3857,-3.8362,.1205;-3.8563,-1.0506,-1.574;-4.1673,-1.2849,.1293;.665,-.8638,.1402;1.6522,-1.6607,1.3438;-3.7671,1.0568,-.2187;-2.4134,.4275,.6799;2.2902,-1.5154,-1.6406;3.3052,-2.2787,-.4361;-2.5102,1.1951,-2.2617;-1.1967,.223,-1.6342;3.5855,-.0803,.7224;2.5449,.6772,-.4635;-.7102,2.67,-1.7356;-1.9739,2.9511,-.5539;5.2288,-.6657,-1.101;4.1807,.1144,-2.2807;4.9473,1.0698,-1.0181;.2113,4.7158,1.5468;-.7272,4.4412,.184;1.8327,3.0971,2.1129;1.409,1.4968,1.8683; 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 1103 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 902 ENuc 1187.7988491012 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 4.037e-05 Time for diagonalization 0.359 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.311 sec Total time needed 0.676 sec 7 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 1 1 1 1 1 1 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45nN2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:-.2801,1.8712,.1626;.0636,4.1419,.7312;1.0836,2.4499,1.918;-1.651,-2.2582,.8404;-.5418,-3.3072,.8922;-2.2906,-2.0953,-.534;.6648,-3.0209,-.001;-3.3812,-1.0251,-.5876;1.3601,-1.696,.2873;-2.898,.3958,-.2994;2.5864,-1.4653,-.5866;-1.9498,.9638,-1.3506;3.2709,-.1296,-.3252;-1.22,2.2139,-.8759;4.4712,.1105,-1.228;.2416,2.7912,.8811;-1.2552,-1.2998,1.1869;-2.428,-2.5337,1.5616;-.9569,-4.2842,.6231;-.1985,-3.4025,1.9276;-2.7229,-3.0546,-.8379;-1.5225,-1.8708,-1.2795;.3658,-3.0481,-1.0537;1.3857,-3.8362,.1205;-3.8563,-1.0506,-1.574;-4.1673,-1.2849,.1293;.665,-.8638,.1402;1.6522,-1.6607,1.3438;-3.7671,1.0568,-.2187;-2.4134,.4275,.6799;2.2902,-1.5154,-1.6406;3.3052,-2.2787,-.4361;-2.5102,1.1951,-2.2617;-1.1967,.223,-1.6342;3.5855,-.0803,.7224;2.5449,.6772,-.4635;-.7102,2.67,-1.7356;-1.9739,2.9511,-.5539;5.2288,-.6657,-1.101;4.1807,.1144,-2.2807;4.9473,1.0698,-1.0181;.2113,4.7158,1.5468;-.7272,4.4412,.184;1.8327,3.0971,2.1129;1.409,1.4968,1.8683; 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" 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45nN2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:-.2801,1.8712,.1626;.0636,4.1419,.7312;1.0836,2.4499,1.918;-1.651,-2.2582,.8404;-.5418,-3.3072,.8922;-2.2906,-2.0953,-.534;.6648,-3.0209,-.001;-3.3812,-1.0252,-.5876;1.3601,-1.696,.2873;-2.8979,.3958,-.2994;2.5864,-1.4653,-.5866;-1.9498,.9638,-1.3506;3.2709,-.1296,-.3252;-1.22,2.2139,-.8759;4.4712,.1105,-1.228;.2416,2.7912,.8811;-1.2552,-1.2998,1.1869;-2.428,-2.5337,1.5616;-.9569,-4.2842,.6231;-.1985,-3.4025,1.9276;-2.7229,-3.0546,-.8379;-1.5225,-1.8708,-1.2795;.3658,-3.0481,-1.0537;1.3857,-3.8362,.1205;-3.8563,-1.0506,-1.574;-4.1673,-1.2849,.1293;.665,-.8638,.1402;1.6522,-1.6607,1.3438;-3.7671,1.0568,-.2187;-2.4134,.4275,.6799;2.2902,-1.5154,-1.6406;3.3052,-2.2787,-.4361;-2.5102,1.1951,-2.2617;-1.1967,.223,-1.6342;3.5855,-.0803,.7224;2.5449,.6772,-.4635;-.7102,2.67,-1.7356;-1.9739,2.9511,-.5539;5.2288,-.6657,-1.101;4.1807,.1144,-2.2807;4.9473,1.0698,-1.0181;.2113,4.7158,1.5468;-.7272,4.4412,.184;1.8327,3.0971,2.1129;1.409,1.4968,1.8683; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 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 2679 GEPOL Volume 1912.4207 GEPOL Surface-area 1171.4347 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -677.22905903 1187.79884910 -1865.02790813 -3274.65955779 1409.63164966 -0.02077230 -1351.01345316 673.78439413 2.00511241 64.000072721680 64.000072721680 128.000145443361 -69.483939155716 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -392.5124 -392.2886 -391.0400 -282.0881 -279.8138 -279.1147 -279.0622 -279.0574 -279.0405 -279.0234 -279.0009 -278.9867 -278.9839 -278.9742 -278.9701 -278.9519 -29.7548 -26.7157 -26.5738 -25.2088 -24.7723 -24.1791 -23.3687 -22.5615 -21.5530 -20.6281 -19.7317 -19.3013 -18.6381 -18.4163 -18.1502 -17.4287 -17.1428 -16.9207 -15.6697 -15.4972 -15.2041 -14.9254 -14.8122 -14.7193 -14.3343 -14.2471 -13.8730 -13.6130 -13.4498 -13.1961 -12.9866 -12.5020 -12.4262 -12.2899 -11.9543 -11.5884 -11.5440 -11.3722 -11.1447 -11.0321 -10.9600 -10.6824 -10.5402 -10.4461 -10.3655 -9.9901 -9.2652 -8.4320 3.0351 3.2635 3.4795 3.5722 3.7314 3.9521 4.0507 4.1738 4.3346 4.4667 4.8187 4.9322 4.9326 5.2117 5.3428 5.4302 5.4917 5.6970 5.8042 5.8271 5.9650 6.0497 6.1861 6.4130 6.5299 6.5868 6.7252 6.7839 6.9437 7.0945 7.1896 7.4407 7.6425 7.7196 8.0019 8.0460 8.1589 8.2356 8.3939 8.4647 8.6176 8.6856 8.8257 8.9979 9.1291 9.3996 9.4879 9.6306 9.8725 9.9942 10.1884 10.3192 10.4511 10.5425 10.6023 10.7438 10.8558 11.1094 11.1255 11.4214 11.6506 11.7452 11.9131 12.1310 12.5243 12.6524 12.7912 12.9127 13.1673 13.1990 13.2464 13.4041 13.5343 13.7127 13.7800 13.8709 13.8972 14.0404 14.1807 14.3206 14.3955 14.5933 14.6131 14.7063 14.7671 14.8741 15.0240 15.0497 15.1244 15.2300 15.2788 15.2997 15.3736 15.5012 15.5766 15.6794 15.7478 15.8662 15.9315 16.0818 16.0992 16.1927 16.2463 16.3213 16.4542 16.7743 16.8233 16.9410 17.1281 17.2101 17.3577 17.4276 17.6112 17.8324 18.1205 18.3802 18.5603 18.7231 18.7988 19.0894 19.3040 19.5329 19.6637 19.8502 19.9005 20.1000 20.1544 20.6694 20.8476 21.0779 21.2420 21.3668 21.6912 21.9120 22.0501 22.2977 22.6636 22.8660 23.0014 23.1159 23.3024 23.5398 23.6770 23.8572 24.1056 24.2289 24.4564 24.6835 24.8432 25.1162 25.2412 25.6572 25.8429 25.9269 26.0462 26.2950 26.4773 26.6032 26.8089 27.0438 27.1619 27.3368 27.4787 27.5810 27.9716 28.2760 28.5397 28.6728 28.8552 29.0723 29.2493 29.5088 29.6991 29.9476 30.0684 30.1031 30.3322 30.4488 30.5935 30.7382 31.0076 31.1156 31.2030 31.4437 31.6451 31.7380 31.9633 32.0360 32.2438 32.4936 32.5364 32.8083 32.8915 33.1127 33.1646 33.3899 33.5095 33.5183 33.6590 33.7895 33.8360 34.1609 34.2454 34.4445 34.5500 34.8322 35.0127 35.0911 35.2161 35.3855 35.5260 35.7726 35.8699 36.0702 36.1244 36.3843 36.4731 36.5454 36.9178 37.0193 37.2037 37.3775 37.5655 37.6745 37.9032 38.1690 38.3128 38.4786 38.6101 38.6492 38.8439 38.9878 39.1750 39.4523 39.5401 39.7824 40.0844 40.1280 40.2116 40.4271 40.7045 40.8337 40.9870 41.2827 41.4831 41.6005 41.8493 41.9473 41.9986 42.1046 42.2134 42.3986 42.5114 42.7706 42.8616 42.9199 43.0472 43.2979 43.3488 43.4478 43.6064 43.6310 43.7816 43.8873 44.0120 44.1686 44.2710 44.6276 44.7497 44.8738 44.9893 45.2775 45.3626 45.5384 45.6965 45.8966 46.0001 46.1294 46.3024 46.5057 46.7338 46.9284 47.1477 47.5181 47.7648 47.8074 48.2221 48.3910 48.6393 48.7788 48.8569 49.1587 49.4044 49.5160 49.7787 49.9509 50.1805 50.5155 50.5753 50.8854 50.9542 51.2311 51.4077 51.6442 51.7713 52.1354 52.4794 52.7272 52.7804 53.2798 53.5662 53.7753 54.3687 54.5108 55.3124 55.7904 56.5606 56.7836 57.7225 58.0746 58.3438 58.6154 59.1269 59.9663 60.0219 60.1739 60.5257 60.7650 60.9134 61.1781 61.4811 61.5637 62.0807 62.3926 62.5248 62.7445 62.9332 63.3884 63.9542 64.0231 64.5194 64.9828 65.0864 65.4693 66.1168 66.3851 66.6441 67.1889 67.4723 67.7898 68.2679 68.5476 69.1342 69.7393 69.7767 70.6513 70.7986 71.1229 71.5102 71.5733 71.6628 71.9185 72.1247 72.2911 72.4034 72.7436 72.9119 73.1778 73.2959 73.5271 73.5861 73.9285 74.2537 74.4885 74.9310 75.2299 75.3313 75.5279 75.8253 76.0530 76.4236 76.5685 76.8783 77.0454 77.3726 77.7769 78.0550 78.2784 78.4809 78.5968 79.0183 79.2904 79.5046 79.6427 79.7299 80.2056 80.4549 80.5918 80.7017 81.0353 81.1404 81.3270 81.5411 81.7256 81.7852 81.9522 82.1513 82.3074 82.4367 82.4934 82.7566 82.7757 82.9409 83.3144 83.6106 83.7121 83.9943 84.2237 84.3241 84.3796 84.6733 84.7653 85.0399 85.0537 85.2446 85.4560 85.6391 85.7318 86.0058 86.1988 86.3608 86.6073 86.6121 86.8318 86.9380 87.0121 87.3009 87.4215 87.5267 87.5721 87.9985 88.0706 88.2476 88.3180 88.5140 88.7287 88.8369 88.9706 89.0662 89.1788 89.2780 89.4395 89.7114 89.7573 89.8681 89.9777 90.1711 90.2408 90.4131 90.6052 90.6762 90.7937 91.0028 91.1163 91.2294 91.3715 91.5098 91.6086 91.8754 92.1095 92.2094 92.3508 92.4843 92.5313 92.8075 92.8817 92.9775 93.0370 93.2377 93.4443 93.4858 93.7469 93.8977 94.1123 94.2902 94.4684 94.5772 94.8493 95.3410 95.4023 95.6959 96.0918 96.2620 96.5267 96.7972 96.8938 97.2943 97.5509 97.6818 97.7564 98.0565 98.2745 98.5638 98.6684 98.9018 99.1903 99.2776 99.4573 99.7694 100.0888 100.1837 100.2134 100.4564 100.5504 100.9471 101.0494 101.2483 101.6225 101.7412 101.7969 102.1583 102.2129 102.3661 102.5005 102.6548 102.8192 103.2458 103.4335 103.6305 103.9145 104.1409 104.3644 104.4930 104.5917 104.6992 104.9736 105.0283 105.3219 105.3518 105.7295 105.7955 106.0367 106.1596 106.4063 106.5640 106.7955 107.0219 107.1815 107.4178 107.6102 107.8019 107.9078 108.2021 108.3470 108.5163 108.5714 108.7275 108.9786 109.1661 109.2675 109.3818 109.4508 109.5936 109.7925 109.9239 110.1010 110.2177 110.3400 110.5247 110.6966 110.9233 111.1821 111.2800 111.4568 111.5679 111.6997 111.8965 112.1161 112.2794 112.4302 112.5274 112.6059 112.6738 112.9787 113.1256 113.2544 113.4977 113.5428 113.8176 113.8376 113.9054 114.1157 114.2435 114.2809 114.4946 114.6820 114.8045 114.9317 115.0203 115.2024 115.4033 115.4809 115.6581 115.7376 115.8174 116.0996 116.2891 116.3455 116.4228 116.7203 116.8505 116.9616 117.2224 117.4431 117.5283 117.8204 117.9272 118.1771 118.4301 118.8520 118.8911 119.0010 119.1323 119.3201 119.4817 119.6918 119.8670 120.0383 120.3165 120.4442 120.6217 120.7393 120.9584 121.0605 121.4794 121.5371 121.7657 121.8567 122.2423 122.3661 122.5244 122.6102 122.7380 123.0039 123.1237 123.1335 123.3196 123.4954 123.7519 123.9385 124.2255 124.3645 124.4839 124.6450 124.7949 124.9858 125.1707 125.7395 125.8625 125.9090 126.4293 126.8536 127.0544 127.6585 127.7305 127.9018 128.3465 128.5630 128.8114 128.9895 129.2639 129.4240 129.9110 130.1339 130.3863 130.6252 130.8678 131.0251 131.0363 131.1929 131.5559 131.7198 131.7620 132.1396 132.2066 132.3468 132.9983 133.2270 133.2986 133.4322 133.6911 134.0054 134.0759 134.2674 134.3735 134.7074 135.1548 135.3015 135.8367 135.9654 136.0055 136.2003 136.4543 136.6135 136.9015 136.9968 137.2180 137.5056 137.7860 138.0022 138.0488 138.3580 138.7324 138.7769 139.1071 139.2752 139.4235 139.8071 139.8953 140.3660 140.4838 140.7054 140.8669 141.0433 141.4523 141.9345 142.0122 142.1237 142.5056 142.5958 142.9894 143.1238 143.4776 143.9800 144.2171 144.7681 145.2345 145.5935 145.8459 146.2083 146.3341 146.7386 147.3240 147.8024 147.8752 148.3916 148.5625 148.8539 148.9406 149.1128 149.3577 149.5118 149.8007 150.1617 150.3611 150.7411 151.5052 151.5986 151.7303 152.0425 152.1891 152.3645 152.6877 152.9987 153.1657 153.3391 153.4492 153.5042 153.7137 153.9905 154.0553 154.1236 154.3188 154.5646 154.6702 154.8785 155.1311 155.2058 155.3126 155.3662 155.5108 155.6497 155.8064 155.9178 156.1881 156.4885 156.7051 156.9601 157.3729 157.6344 157.8851 157.9831 158.3972 158.5499 158.8676 158.8887 159.2323 159.3823 159.6350 159.9536 160.5057 160.6512 160.8303 161.1578 161.2882 162.0240 162.3417 162.5977 162.7533 163.1674 163.7811 164.2674 166.0863 167.8254 169.7697 170.9499 172.7091 178.9521 180.9190 182.1667 183.5336 186.7598 636.7014 637.4782 638.8508 639.1378 639.9927 640.1990 640.9094 641.6773 642.4613 642.9977 643.7478 644.0943 646.1393 890.8098 891.6809 901.9528 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 N 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 H H H H H H -0.466370 -0.326079 -0.319369 -0.120601 -0.167373 -0.139193 -0.135165 -0.150203 -0.054328 -0.154255 -0.115996 -0.092044 -0.066851 -0.077545 -0.286894 0.332055 0.058295 0.077207 0.072911 0.072850 0.076715 0.065617 0.066312 0.074155 0.070341 0.070447 -0.019669 0.065783 0.078679 0.067932 0.056160 0.057558 0.078107 0.057016 0.055702 0.033709 0.097132 0.060485 0.078739 0.077906 0.089269 0.171817 0.181173 0.167250 0.180611 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 N 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 H H H H H H 7.4664 7.3261 7.3194 6.1206 6.1674 6.1392 6.1352 6.1502 6.0543 6.1543 6.1160 6.0920 6.0669 6.0775 6.2869 5.6679 0.9417 0.9228 0.9271 0.9271 0.9233 0.9344 0.9337 0.9258 0.9297 0.9296 1.0197 0.9342 0.9213 0.9321 0.9438 0.9424 0.9219 0.9430 0.9443 0.9663 0.9029 0.9395 0.9213 0.9221 0.9107 0.8282 0.8188 0.8327 0.8194 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4664 -0.3261 -0.3194 -0.1206 -0.1674 -0.1392 -0.1352 -0.1502 -0.0543 -0.1543 -0.1160 -0.0920 -0.0669 -0.0775 -0.2869 0.3321 0.0583 0.0772 0.0729 0.0729 0.0767 0.0656 0.0663 0.0742 0.0703 0.0704 -0.0197 0.0658 0.0787 0.0679 0.0562 0.0576 0.0781 0.0570 0.0557 0.0337 0.0971 0.0605 0.0787 0.0779 0.0893 0.1718 0.1812 0.1673 0.1806 2.8780 3.1707 3.1132 3.8323 3.9304 3.8659 3.8904 3.9315 3.8197 3.8498 3.8746 3.8223 3.8704 3.9638 3.9657 4.2416 1.0121 1.0111 1.0092 1.0076 1.0114 1.0025 1.0016 1.0115 1.0074 1.0082 1.0654 1.0119 1.0105 1.0217 1.0076 1.0107 1.0152 1.0213 1.0037 1.0244 0.9976 0.9968 1.0011 1.0006 1.0038 1.0123 1.0132 1.0103 1.0203 2.8780 3.1707 3.1132 3.8323 3.9304 3.8659 3.8904 3.9315 3.8197 3.8498 3.8746 3.8223 3.8704 3.9638 3.9657 4.2416 1.0121 1.0111 1.0092 1.0076 1.0114 1.0025 1.0016 1.0115 1.0074 1.0082 1.0654 1.0119 1.0105 1.0217 1.0076 1.0107 1.0152 1.0213 1.0037 1.0244 0.9976 0.9968 1.0011 1.0006 1.0038 1.0123 1.0132 1.0103 1.0203 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9744 1.8097 1.1700 0.9645 0.9712 1.1587 0.9690 0.9719 0.9317 0.9105 1.0089 1.0018 0.9333 1.0162 1.0168 0.9398 1.0010 1.0099 0.9331 1.0122 1.0060 0.9368 1.0119 1.0134 0.9306 0.9994 1.0016 0.9165 0.9939 1.0106 0.9432 1.0026 1.0048 0.9591 0.9970 1.0129 0.9476 0.9994 1.0003 0.9837 0.9838 0.9981 0.9961 1.0008 0 13 0 15 1 15 1 41 1 42 2 15 2 43 2 44 3 4 3 5 3 16 3 17 4 6 4 18 4 19 5 7 5 20 5 21 6 8 6 22 6 23 7 9 7 24 7 25 8 10 8 26 8 27 9 11 9 28 9 29 10 12 10 30 10 31 11 13 11 32 11 33 12 14 12 34 12 35 13 36 13 37 14 38 14 39 14 40 -0.020080065 -677.249139096084 3.08817 -2.79541 0.29276 -8.91592 10.46962 1.55371 -3.77046 4.23104 0.46058 1.64677 4.18576