Orca 5.0.4 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 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 309.19286099999977 AuxInfo=1/0/N:21,12,17,13,14,10,11,19,20,15,16,18,9,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,20.4,21.1/rA:35nS1P4OOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s5s6;s2;s3;s8;s8;s4;s10;s11;s9;s9;s13s14;s7;s15s18;s16s18;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:2.8549,2.0297,-1.6023;1.7324,1.0806,-.3649;.1738,1.2587,-.8518;1.7778,1.5651,1.1549;-5.3285,-1.5388,-.2565;-4.5401,-1.9368,1.685;-4.4552,-1.4605,.5765;1.9548,-.6929,-.2018;-.9254,.5766,-.4363;2.5824,-1.2469,.9114;1.541,-1.5148,-1.2504;1.9878,2.9398,1.537;2.7816,-2.6184,.977;1.7379,-2.8836,-1.1732;-1.0731,.0537,.8443;-1.9418,.4412,-1.3777;2.3584,-3.4365,-.0603;-3.2401,-.7541,.2268;-2.2349,-.6203,1.1723;-3.105,-.2221,-1.0489;.7885,3.8102,1.2531;2.9162,-.6246,1.7306;1.0622,-1.097,-2.1279;2.1947,2.8981,2.6052;2.8799,3.3192,1.0345;3.2682,-3.0464,1.8436;1.4078,-3.5192,-1.9843;-.3075,.1664,1.5981;-1.8145,.8557,-2.3691;2.513,-4.5062,-.003;-2.3432,-1.026,2.1679;-3.8876,-.3211,-1.7872;-.1179,3.4083,1.7073;.9641,4.7985,1.6803;.6175,3.943,.1844; 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 1187 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 869 ENuc 1981.2542615188 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 7.254e-06 Time for diagonalization 0.335 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.242 sec Total time needed 0.582 sec 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 309.19286099999977 AuxInfo=1/0/N:21,12,17,13,14,10,11,19,20,15,16,18,9,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,20.4,21.1/rA:35nS1P4OOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s5s6;s2;s3;s8;s8;s4;s10;s11;s9;s9;s13s14;s7;s15s18;s16s18;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:2.8549,2.0297,-1.6023;1.7324,1.0806,-.3649;.1738,1.2587,-.8518;1.7778,1.5651,1.1549;-5.3285,-1.5388,-.2565;-4.5401,-1.9368,1.685;-4.4552,-1.4605,.5765;1.9548,-.6929,-.2018;-.9254,.5766,-.4363;2.5824,-1.2469,.9114;1.541,-1.5148,-1.2504;1.9878,2.9398,1.537;2.7816,-2.6184,.977;1.7379,-2.8836,-1.1732;-1.0731,.0537,.8443;-1.9418,.4412,-1.3777;2.3584,-3.4365,-.0603;-3.2401,-.7541,.2268;-2.2349,-.6203,1.1723;-3.105,-.2221,-1.0489;.7885,3.8102,1.2531;2.9162,-.6246,1.7306;1.0622,-1.097,-2.1279;2.1947,2.8981,2.6052;2.8799,3.3192,1.0344;3.2682,-3.0464,1.8436;1.4078,-3.5192,-1.9843;-.3075,.1664,1.5981;-1.8145,.8557,-2.3691;2.513,-4.5062,-.003;-2.3432,-1.026,2.1679;-3.8876,-.3211,-1.7872;-.1179,3.4083,1.7073;.9641,4.7985,1.6803;.6175,3.943,.1844; 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" 309.19286099999977 AuxInfo=1/0/N:21,12,17,13,14,10,11,19,20,15,16,18,9,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,20.4,21.1/rA:35nS1P4OOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s5s6;s2;s3;s8;s8;s4;s10;s11;s9;s9;s13s14;s7;s15s18;s16s18;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:2.8549,2.0297,-1.6023;1.7324,1.0806,-.3649;.1738,1.2587,-.8518;1.7778,1.5651,1.1549;-5.3285,-1.5388,-.2565;-4.5401,-1.9368,1.685;-4.4552,-1.4605,.5765;1.9548,-.6929,-.2018;-.9254,.5766,-.4363;2.5824,-1.2469,.9114;1.541,-1.5148,-1.2504;1.9878,2.9398,1.537;2.7816,-2.6184,.977;1.7379,-2.8836,-1.1732;-1.0731,.0537,.8443;-1.9418,.4412,-1.3777;2.3584,-3.4365,-.0603;-3.2401,-.7541,.2268;-2.2349,-.6203,1.1723;-3.105,-.2221,-1.0489;.7885,3.8102,1.2531;2.9162,-.6246,1.7306;1.0622,-1.097,-2.1279;2.1947,2.8981,2.6052;2.8799,3.3192,1.0345;3.2682,-3.0464,1.8436;1.4078,-3.5192,-1.9843;-.3075,.1664,1.5981;-1.8145,.8557,-2.3691;2.513,-4.5062,-.003;-2.3432,-1.026,2.1679;-3.8876,-.3211,-1.7872;-.1179,3.4083,1.7073;.9641,4.7985,1.6803;.6175,3.943,.1844; 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 2084 GEPOL Volume 2171.5809 GEPOL Surface-area 1207.5572 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1637.21861672 1981.25426152 -3618.47287824 -6183.60732760 2565.13444936 -0.02652996 -3269.30151917 1632.08290245 2.00314672 83.999914396468 83.999914396468 167.999828792936 -121.139084623420 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.3485 -2103.0164 -524.9181 -524.5053 -524.4723 -524.4707 -399.4071 -282.2899 -281.3998 -281.2472 -280.5559 -280.5311 -280.4334 -280.2500 -280.2186 -280.2004 -280.1924 -280.0420 -279.9676 -279.9572 -279.3182 -217.9359 -184.3298 -162.2439 -162.0897 -162.0828 -134.0935 -134.0458 -133.9897 -37.4718 -33.1381 -32.4770 -31.9918 -27.6446 -27.0570 -25.4724 -24.6647 -24.3200 -23.9060 -23.7709 -23.2591 -22.1026 -20.9785 -20.4377 -19.9346 -19.7383 -19.6404 -18.6905 -18.5160 -18.1286 -17.8732 -17.4584 -17.2400 -16.4255 -16.1461 -15.8065 -15.4127 -15.3778 -15.1748 -15.0782 -14.8053 -14.6159 -14.3907 -14.2870 -13.9027 -13.6140 -13.3805 -13.0965 -12.8707 -12.7669 -12.4167 -12.1759 -11.9066 -11.6606 -11.6095 -11.4464 -11.2793 -11.1219 -10.1683 -9.9157 -9.7551 -9.5612 -9.2475 -9.0766 -0.5852 0.6940 1.2849 1.3920 2.1444 3.0941 3.2441 3.6001 3.7372 3.9947 4.1315 4.1787 4.3584 4.5537 4.8167 4.9185 4.9438 5.1058 5.3980 5.5241 5.5983 5.7330 5.8536 5.9019 6.0924 6.2305 6.4449 6.5391 6.6355 6.8251 7.2157 7.3720 7.4867 7.5495 7.6402 7.8711 7.9415 8.1210 8.2804 8.3827 8.4359 8.5353 8.6527 8.6769 8.8614 8.9630 9.0296 9.1564 9.2154 9.2814 9.3799 9.7588 9.9614 10.0020 10.4087 10.5028 10.7424 10.7769 10.9769 11.0254 11.2186 11.2881 11.3553 11.3976 11.7181 11.7734 12.0186 12.0619 12.3455 12.4890 12.5319 12.6595 12.7307 12.7696 13.0366 13.0848 13.2549 13.2971 13.4873 13.6311 13.6378 13.7683 13.8177 13.9212 14.0347 14.1490 14.2215 14.2662 14.5517 14.7059 14.7307 14.9103 15.0490 15.2573 15.2956 15.4842 15.5325 15.6284 15.7713 15.8399 15.8704 16.0292 16.1762 16.2866 16.4850 16.5381 16.7073 17.0706 17.3284 17.3881 17.5922 17.6632 17.9369 18.0539 18.1874 18.2732 18.5651 18.7719 19.0574 19.2220 19.3907 19.5901 19.7660 19.8528 19.9868 20.0839 20.3446 20.5152 20.5506 20.8074 20.8830 20.9763 21.2416 21.3232 21.5599 21.6039 21.7047 21.8764 22.0024 22.3582 22.4393 22.6446 22.7491 22.9982 23.3674 23.4719 23.6518 23.9293 24.0113 24.2777 24.3928 24.6228 24.8453 24.9189 25.0965 25.1253 25.4426 25.5357 25.8473 26.0693 26.3759 26.4550 26.6430 26.7733 26.9791 27.1266 27.4129 27.6761 27.7401 27.8588 28.3976 28.4568 28.5997 28.8045 28.8698 29.0733 29.1757 29.2283 29.3784 29.5554 29.9323 30.0791 30.2292 30.5000 30.5065 30.5908 31.0405 31.3359 31.5773 31.6382 31.7808 31.9001 32.0212 32.2315 32.6160 32.8178 32.9234 33.1887 33.3718 33.5643 33.7201 33.9591 34.1052 34.2850 34.5103 34.7000 35.0344 35.1210 35.2941 35.4664 35.6025 35.9614 36.0675 36.2098 36.2864 36.5439 36.8178 37.0548 37.2146 37.4145 37.6129 37.6437 37.8661 37.9984 38.1621 38.3885 38.6394 38.7776 38.8863 39.1751 39.3165 39.4023 39.5052 39.7456 39.8642 40.1257 40.3269 40.5212 40.6794 41.0627 41.0721 41.1723 41.6529 41.8232 41.8979 41.9344 42.1762 42.3688 42.6125 42.6525 42.8474 43.0392 43.1150 43.2379 43.4200 43.5900 43.8143 43.9664 44.1165 44.5145 44.6039 44.7994 44.9075 44.9623 45.3125 45.3938 45.6884 45.8470 45.9151 46.1672 46.3885 46.5125 46.5693 46.7629 46.7917 47.0418 47.2184 47.3359 47.6109 47.7756 48.0227 48.1012 48.1634 48.3586 48.7006 48.8623 49.3054 49.5653 49.7038 49.8042 49.9615 50.1910 50.3394 50.5948 50.7374 50.9351 51.2714 51.5727 52.0167 52.0328 52.2159 52.6038 52.7793 53.0537 53.0850 53.3746 53.9298 54.2420 54.6639 54.9203 55.1202 55.4932 55.6696 55.7895 56.4429 56.6398 56.6989 56.8567 56.9861 57.2930 57.5504 57.5981 57.7979 58.0375 58.2714 58.4117 58.7217 59.2044 59.4857 59.5245 59.6705 59.7954 59.8359 60.4490 60.8045 61.0279 61.1933 61.5675 62.1412 62.2670 62.4367 62.6931 62.8042 63.5081 63.7378 64.1148 64.5872 64.8565 65.1112 65.2131 65.6706 66.0059 66.3891 66.5422 66.8355 66.9909 67.2167 67.3872 67.6719 67.7517 68.0582 68.8787 69.2852 69.5555 69.9332 70.5121 71.1065 71.3271 71.4076 71.6608 71.9588 72.0048 72.7910 73.1179 73.4007 73.9526 74.2564 74.4926 74.9288 74.9541 75.3967 75.4757 75.5091 75.8422 76.3492 76.5997 76.6643 76.7750 76.9745 77.3711 77.4267 77.5213 77.5788 77.8675 78.0328 78.1007 78.4807 78.8282 78.8530 79.0947 79.3468 79.3750 79.5008 79.7998 80.0285 80.0962 80.6350 80.8376 80.8820 80.9967 81.3798 81.4475 81.5668 81.7074 81.8857 82.0699 82.3431 82.3981 82.7019 82.9954 83.0813 83.3240 83.4565 83.6101 84.0126 84.2394 84.4896 84.6299 84.9464 85.0007 85.0760 85.1372 85.3491 85.5039 85.7011 85.9940 86.1177 86.2331 86.4778 86.6850 86.7467 87.0658 87.1789 87.3113 87.5205 87.7057 88.0920 88.2960 88.3695 88.4717 88.8612 88.9735 89.0458 89.1650 89.3725 89.5496 89.7088 89.8181 89.9834 90.0777 90.3455 90.5039 90.7452 90.9771 91.2079 91.3179 91.3941 91.8326 91.9307 92.1583 92.4351 92.4765 92.8309 93.1212 93.3010 93.3462 93.6553 93.8062 94.0032 94.1490 94.5320 94.5698 94.6572 94.9488 95.1816 95.3374 95.5349 95.6189 95.7388 96.0834 96.3669 96.7211 96.8901 97.2418 97.5278 97.6572 97.8846 97.9829 98.3856 98.5945 98.7853 98.8484 99.0821 99.3308 99.4815 99.6982 99.8443 100.4016 100.8232 100.8728 101.2591 101.5373 101.8910 102.1402 102.4105 102.4594 102.7329 103.1083 103.1350 103.4804 103.7072 104.3531 104.8348 104.9242 105.3402 105.4513 105.5158 105.5490 105.8510 106.0002 106.1239 106.3617 106.4454 106.5663 106.6604 106.8255 107.0635 107.0856 107.4142 107.5501 107.5841 108.2887 108.6067 108.7056 109.0499 109.2748 109.4414 109.5656 109.5958 109.7961 110.0166 110.4221 110.7084 111.1366 111.2623 111.3409 112.0680 112.2904 112.5531 112.8553 113.0118 113.3312 113.7032 113.7628 113.8707 114.1195 114.2123 114.7896 114.8621 115.1998 115.4389 115.7433 115.7814 116.2988 116.5154 116.6689 117.1354 117.3379 117.5779 117.6967 118.0021 118.2402 118.3337 118.4890 118.5529 118.7115 118.8281 118.9176 118.9392 119.2213 119.4195 119.5552 119.7712 120.4012 120.5707 120.9423 121.2752 121.4165 121.7093 121.9443 122.4184 122.9166 123.0754 123.4298 124.0678 125.0280 125.6548 125.7357 126.2816 126.4850 126.6475 127.1393 127.1677 128.3681 128.3759 128.5709 128.6282 128.6781 129.0696 129.2395 129.5019 129.7309 129.9447 130.2469 130.7406 131.0549 131.1514 131.3949 131.8156 131.9291 132.0637 132.7495 132.9841 133.1874 133.4363 133.7206 133.8504 134.3285 134.4707 134.6175 135.0777 135.2444 135.6324 135.8423 136.9843 137.0351 137.9181 138.1579 138.2793 138.3267 138.4831 138.9195 139.2503 140.5430 141.3065 141.3738 141.7090 141.9406 142.0325 142.2350 142.5489 142.8736 143.3023 143.7855 143.9533 144.1691 144.2958 144.4286 145.5225 145.6754 146.5121 147.1508 147.2655 147.4770 147.8170 148.0778 148.3485 148.3672 148.4754 148.5607 148.8145 148.8901 149.5232 149.6107 149.7754 150.1446 150.4057 150.6143 150.8032 151.0530 152.3707 152.6672 153.1305 153.3498 153.6244 154.1305 154.4708 155.0419 156.0774 156.4055 156.4212 156.8951 157.1672 157.2704 157.6794 158.3212 159.1676 160.7828 161.4410 161.8671 162.3648 163.1164 163.9261 164.6543 165.2959 166.2492 167.1024 168.0030 169.1059 170.9568 172.0383 172.3071 172.8217 173.5484 173.6088 175.8586 176.3569 177.3293 177.5990 177.9005 178.2368 180.0180 181.8094 183.3107 184.4780 184.8906 185.5805 186.7352 187.1077 188.4136 189.1186 189.6534 190.0032 190.1980 190.5281 191.6686 191.8560 191.9661 193.1472 197.1514 198.2909 199.3839 200.9408 201.1991 202.6381 206.0967 206.8259 208.4065 215.6560 221.7525 231.3267 246.7753 247.6698 260.8900 446.2173 526.7597 617.9075 620.8552 629.8243 631.2635 633.0446 633.7359 634.5907 634.8355 636.1553 636.6761 637.2401 646.8432 656.3219 656.5316 890.7737 1202.5812 1204.0519 1204.8729 1209.0582 -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 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.429453 0.620077 -0.313471 -0.334442 -0.387519 -0.387273 0.530581 0.020834 0.215629 -0.149469 -0.154465 0.028352 -0.159086 -0.163381 -0.109565 -0.150240 -0.118343 0.043618 -0.131492 -0.112162 -0.246076 0.148376 0.143379 0.107944 0.097831 0.159900 0.161002 0.148040 0.152300 0.162355 0.163429 0.163543 0.089852 0.103682 0.085711 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 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 16.4295 14.3799 8.3135 8.3344 8.3875 8.3873 6.4694 5.9792 5.7844 6.1495 6.1545 5.9716 6.1591 6.1634 6.1096 6.1502 6.1183 5.9564 6.1315 6.1122 6.2461 0.8516 0.8566 0.8921 0.9022 0.8401 0.8390 0.8520 0.8477 0.8376 0.8366 0.8365 0.9101 0.8963 0.9143 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4295 0.6201 -0.3135 -0.3344 -0.3875 -0.3873 0.5306 0.0208 0.2156 -0.1495 -0.1545 0.0284 -0.1591 -0.1634 -0.1096 -0.1502 -0.1183 0.0436 -0.1315 -0.1122 -0.2461 0.1484 0.1434 0.1079 0.0978 0.1599 0.1610 0.1480 0.1523 0.1624 0.1634 0.1635 0.0899 0.1037 0.0857 2.0472 5.2387 2.0963 2.0854 1.8688 1.8709 4.1621 3.5843 3.8231 3.9274 3.9290 3.8357 3.9254 3.9322 3.8919 4.0008 3.8881 3.7618 4.0854 4.0540 3.8970 1.0156 1.0101 0.9930 1.0156 0.9900 0.9896 1.0153 1.0048 0.9875 1.0145 1.0112 1.0042 1.0092 1.0197 2.0472 5.2387 2.0963 2.0854 1.8688 1.8709 4.1621 3.5843 3.8231 3.9274 3.9290 3.8357 3.9254 3.9322 3.8919 4.0008 3.8881 3.7618 4.0854 4.0540 3.8970 1.0156 1.0101 0.9930 1.0156 0.9900 0.9896 1.0153 1.0048 0.9875 1.0145 1.0112 1.0042 1.0092 1.0197 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.9325 1.0177 1.1501 0.9457 0.9702 0.8574 0.1830 1.5769 1.5786 0.9981 1.3232 1.2972 1.3214 1.3777 1.4400 0.9738 1.4516 0.9889 0.9523 0.9783 0.9956 1.4080 0.9810 1.3985 0.9804 1.4926 0.9666 1.5119 0.9810 0.9760 1.3873 1.3601 0.9305 0.9383 0.9872 0.9824 0.9830 0 1 1 2 1 3 1 7 2 8 3 11 4 5 4 6 5 6 6 17 7 9 7 10 8 14 8 15 9 12 9 21 10 13 10 22 11 20 11 23 11 24 12 16 12 25 13 16 13 26 14 18 14 27 15 19 15 28 16 29 17 18 17 19 18 30 19 31 20 32 20 33 20 34 -0.018426173 -1637.237042891953 6.84587 -5.55967 1.28619 3.92532 -3.91569 0.00962 6.44781 -5.40571 1.04209 1.65540 4.20769