Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S S P O O 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 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.5748,-1.6017,-.1689;-.2012,-.3331,1.8475;-.1675,1.9439,-.7112;-1.2385,.8368,.4423;-2.2751,-.1389,-.291;-2.2338,1.5697,1.4551;3.211,-1.2435,-.9399;4.3208,-1.3417,.0966;3.3749,-2.3362,-1.9914;3.2048,.1252,-1.606;1.4699,-.3695,1.1481;-1.8912,-1.0091,-1.3759;-2.8526,2.8325,1.1162;-2.0084,-2.449,-.9471;-3.8575,2.7227,-.0036;5.2895,-1.1929,-.3871;4.2271,-.5804,.8729;4.333,-2.3201,.5785;2.5715,-2.3118,-2.7295;3.3984,-3.3302,-1.5426;4.3168,-2.1886,-2.5234;3.0619,.9347,-.8901;4.165,.2952,-2.0995;2.4201,.1978,-2.3585;2.1158,-.6228,1.9888;1.7323,.6271,.795;-2.5686,-.7866,-2.1998;-.8768,-.7808,-1.7087;-3.3324,3.1562,2.0378;-2.0723,3.5551,.8704;-3.0239,-2.6919,-.6343;-1.7544,-3.0943,-1.7883;-1.3265,-2.6808,-.1297;-4.6296,1.9859,.2153;-4.3448,3.6905,-.1267;-3.3897,2.472,-.9556; 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 974 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 803 ENuc 1719.7293178770 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 1.602e-04 Time for diagonalization 0.253 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.133 sec Total time needed 0.390 sec 16 16 16 15 8 8 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 1 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.5748,-1.6017,-.1689;-.2012,-.3331,1.8474;-.1675,1.9439,-.7112;-1.2385,.8368,.4423;-2.2751,-.1389,-.291;-2.2338,1.5697,1.4551;3.211,-1.2435,-.9399;4.3208,-1.3417,.0966;3.3749,-2.3362,-1.9914;3.2048,.1252,-1.606;1.4699,-.3695,1.1481;-1.8912,-1.0091,-1.3759;-2.8526,2.8325,1.1162;-2.0084,-2.449,-.9471;-3.8575,2.7227,-.0036;5.2895,-1.1929,-.3871;4.2271,-.5804,.8729;4.333,-2.3201,.5785;2.5715,-2.3118,-2.7295;3.3984,-3.3302,-1.5426;4.3168,-2.1886,-2.5234;3.0619,.9347,-.8901;4.165,.2952,-2.0995;2.4201,.1978,-2.3585;2.1158,-.6228,1.9888;1.7323,.6271,.795;-2.5686,-.7866,-2.1998;-.8768,-.7808,-1.7087;-3.3324,3.1562,2.0378;-2.0723,3.5551,.8704;-3.0239,-2.6919,-.6343;-1.7544,-3.0943,-1.7883;-1.3265,-2.6808,-.1297;-4.6296,1.9859,.2153;-4.3448,3.6905,-.1267;-3.3897,2.472,-.9556; 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 "WATER" 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.5748,-1.6017,-.1689;-.2012,-.3331,1.8475;-.1675,1.9439,-.7112;-1.2385,.8368,.4423;-2.2751,-.1389,-.291;-2.2338,1.5697,1.4551;3.211,-1.2435,-.9399;4.3208,-1.3417,.0966;3.3749,-2.3362,-1.9914;3.2048,.1252,-1.606;1.4699,-.3695,1.1481;-1.8912,-1.0091,-1.3759;-2.8526,2.8325,1.1162;-2.0084,-2.449,-.9471;-3.8575,2.7227,-.0036;5.2895,-1.1929,-.3871;4.2271,-.5804,.8729;4.333,-2.3201,.5785;2.5715,-2.3118,-2.7295;3.3984,-3.3302,-1.5426;4.3168,-2.1886,-2.5234;3.0619,.9347,-.8901;4.165,.2952,-2.0995;2.4201,.1978,-2.3585;2.1158,-.6228,1.9888;1.7323,.6271,.795;-2.5686,-.7866,-2.1998;-.8768,-.7808,-1.7087;-3.3324,3.1562,2.0378;-2.0723,3.5551,.8704;-3.0239,-2.6919,-.6343;-1.7544,-3.0943,-1.7883;-1.3265,-2.6808,-.1297;-4.6296,1.9859,.2153;-4.3448,3.6905,-.1267;-3.3897,2.472,-.9556; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2030 GEPOL Volume 2197.5446 GEPOL Surface-area 1120.4232 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2042.18428043 1719.72931788 -3761.91359831 -6235.17009338 2473.25649507 -0.01749338 -4079.16603607 2036.98175564 2.00255404 77.000022582140 77.000022582140 154.000045164281 -124.862928863238 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.8740 -2420.0850 -2419.4146 -2103.1032 -524.3925 -524.3187 -281.1922 -281.1718 -281.0846 -280.6984 -279.2346 -279.2065 -279.1827 -279.1400 -279.0957 -219.4137 -218.6110 -218.0014 -184.3791 -163.7252 -163.6365 -163.4952 -162.9361 -162.8367 -162.6815 -162.3095 -162.1549 -162.1484 -134.1134 -134.1013 -134.0706 -32.6250 -31.4742 -26.1104 -25.2472 -24.2914 -23.7360 -23.0313 -22.1833 -21.7848 -21.7279 -20.9306 -19.9905 -19.7885 -17.8968 -17.3438 -17.0436 -16.3889 -15.8790 -15.4923 -15.3140 -14.9003 -14.7227 -14.6520 -14.5931 -14.3675 -13.7058 -13.4907 -13.3104 -13.0367 -12.9524 -12.8174 -12.7458 -12.4821 -12.3743 -12.0029 -11.7095 -11.6627 -11.6158 -11.4248 -11.3007 -10.7881 -10.4713 -9.7247 -9.3161 -9.1463 -8.5240 1.6037 2.7211 2.7920 2.8924 3.1911 3.5571 3.6798 3.8424 4.1903 4.3419 4.3961 4.6145 4.7854 4.8803 5.0459 5.1450 5.1875 5.3171 5.3907 5.6032 5.7551 5.7675 5.8581 5.9814 6.0640 6.2669 6.3073 6.4532 6.5367 6.6683 6.7761 6.8428 6.9775 7.2828 7.3748 7.4821 7.6686 7.8331 8.1432 8.2830 8.3106 8.4476 8.6276 8.9088 9.0159 9.1473 9.2279 9.3592 9.5569 9.7885 9.8406 10.0057 10.1612 10.2616 10.5881 10.8046 10.8702 11.0148 11.3280 11.5317 11.7550 11.8387 12.1253 12.2420 12.3231 12.5203 13.0019 13.0751 13.1874 13.2169 13.3974 13.4220 13.5866 13.6574 13.8534 13.9636 14.0406 14.1120 14.1200 14.2923 14.4627 14.6223 14.6945 14.7587 14.8992 14.9593 15.0429 15.1393 15.2117 15.2809 15.3664 15.6238 15.7407 15.7869 16.0167 16.1618 16.1735 16.2921 16.4616 16.5424 16.8045 16.9247 17.1072 17.2708 17.4517 17.5942 17.8184 17.9071 18.2175 18.4331 18.5182 18.8341 19.1335 19.2586 19.4915 19.5612 19.7151 20.0965 20.3307 20.7261 21.0469 21.1279 21.3422 21.6011 21.7034 21.8448 22.1126 22.3986 22.5998 22.6526 22.8239 23.1184 23.3652 23.6280 23.9732 24.2191 24.6367 24.7317 24.9404 25.0979 25.2451 25.4080 25.6065 25.8260 26.1909 26.3516 26.5951 26.9006 27.0207 27.0920 27.3741 27.5699 27.7205 27.9654 28.0237 28.0969 28.4553 28.5811 28.6637 28.8741 29.1182 29.2470 29.4130 29.6887 29.7333 29.9251 30.1423 30.2479 30.5743 30.6146 30.9332 31.0849 31.2717 31.3601 31.6016 31.8948 32.0843 32.4806 32.7393 32.8432 32.9826 33.0771 33.2601 33.4836 33.6414 33.7985 34.0914 34.3964 34.4180 34.7071 34.7501 34.8660 35.0889 35.2715 35.4078 35.6686 35.8353 35.9853 36.0219 36.1518 36.5128 36.8350 37.1245 37.2863 37.6092 38.0214 38.1675 38.3769 38.6563 38.9026 38.9994 39.0699 39.3982 39.4838 39.9829 40.2546 40.3772 40.6333 40.8493 41.0232 41.1688 41.2729 41.4425 41.5881 41.6812 41.9124 41.9552 42.0135 42.1235 42.2194 42.2850 42.6100 42.6879 42.8603 42.9810 43.2247 43.3065 43.4769 43.5974 43.7649 43.8441 43.9238 44.2525 44.3640 44.5332 44.6958 44.8198 45.1245 45.1706 45.4095 45.5053 45.6151 45.8133 45.8839 45.9899 46.0512 46.0880 46.5080 46.6722 46.8015 46.8754 47.1560 47.4058 47.4632 47.6878 47.8086 48.0853 48.2108 48.4256 48.6361 48.7311 48.7641 49.3038 49.5763 49.7279 50.1976 50.3661 50.5606 51.1075 51.5303 51.7193 51.7784 52.1817 52.4743 52.9392 53.3169 53.5703 53.8915 54.0374 54.3947 54.6176 54.7227 54.8628 55.2202 55.4808 55.6289 56.1056 56.2432 56.7883 56.9651 57.0790 57.4331 57.7903 58.0552 58.4732 58.6327 58.9831 59.2237 59.6419 59.8449 59.8878 60.1516 60.5858 60.9854 61.2119 61.3032 61.4410 61.7684 62.1110 62.5987 62.9261 63.1554 63.2712 63.9527 64.1137 64.3915 65.1636 65.5832 65.6236 66.1920 66.7411 66.9682 67.0400 67.3860 67.7742 68.1133 68.6629 69.2021 70.1298 70.4193 70.6282 70.8413 71.1369 71.2047 71.5916 71.6960 72.0518 72.2849 72.4333 72.6132 72.8102 73.2009 73.5642 73.7446 74.2347 74.3478 74.5314 74.7759 75.2809 75.2986 75.5404 76.2844 76.3828 76.6503 77.1393 77.4332 77.5039 77.8814 78.1759 78.3438 78.7186 78.9278 79.1065 79.4866 79.7252 79.9078 80.1954 80.5035 80.7124 80.9976 81.1613 81.2941 81.4248 81.6861 81.8136 81.9691 82.4235 82.6877 82.8685 83.2605 83.5448 83.8598 84.1190 84.1881 84.4722 84.7428 84.8523 85.1749 85.3623 85.4500 85.6905 85.7170 85.8132 86.0166 86.1282 86.2380 86.5061 86.6235 86.8067 86.9982 87.2026 87.2896 87.6942 88.4919 88.6549 88.7292 88.8660 88.9650 89.0304 89.1420 89.7717 89.9830 90.1505 90.2899 90.8274 91.0081 91.0441 91.3396 91.7236 91.9517 92.1999 92.2759 93.0106 93.1421 93.1633 93.3189 93.7300 93.7925 94.0792 94.2330 94.4890 94.7101 94.8037 95.0221 95.1867 95.5503 96.1182 96.7849 97.2609 97.5043 97.5449 97.8780 98.0628 98.1624 98.3301 98.7100 98.8910 98.9990 99.5232 99.9412 100.1960 100.2699 100.4368 100.6936 100.8592 100.9110 101.0639 101.1511 101.4638 101.6240 101.8690 102.1734 102.4295 102.7408 103.1161 103.3357 103.4283 103.5713 103.9484 104.4924 104.5241 104.8311 105.0173 105.3117 105.6215 105.7599 105.9610 106.1460 106.2236 106.4441 106.5142 106.8273 107.1059 107.5881 107.9409 108.2517 108.6501 108.9020 108.9959 109.1972 109.7731 110.0271 110.2393 110.8354 110.8784 111.1186 111.1782 111.4896 111.7492 111.9038 112.3350 112.4374 112.6697 112.6914 113.1830 113.4396 113.5649 113.6859 113.9052 113.9600 114.1887 114.2372 114.4918 114.6947 114.8325 114.8841 115.3473 115.5278 115.6018 115.7484 116.2840 116.4102 116.5007 116.6182 117.1170 117.2602 117.5588 117.6485 118.0410 118.1349 118.2231 118.3572 118.5512 119.1052 119.5299 119.7399 119.9567 120.4757 121.2633 121.3115 121.5702 122.1066 122.4485 122.5663 122.9366 123.1046 123.1870 123.2238 123.8345 124.2742 126.2177 126.4972 126.5434 127.0378 127.4739 128.2710 128.4227 128.5074 128.8496 129.1364 129.1899 129.2134 129.3122 129.5505 129.8509 129.9750 130.4607 131.6903 131.8460 132.1423 133.2158 133.2379 133.2858 133.3789 133.6926 133.7357 133.8661 134.0749 134.1554 134.5178 134.6953 134.8476 134.9562 135.0336 135.1522 136.6250 137.0626 138.4033 138.5765 138.7247 141.4646 141.6206 141.7321 142.3307 142.6755 142.9430 143.4953 143.5975 143.6827 143.8564 144.3817 145.0219 145.1863 145.3691 145.4603 145.5725 145.9447 146.5316 147.1642 147.1909 147.4385 147.9137 148.2374 148.3517 148.4379 148.5445 148.6381 148.7130 148.8502 148.9460 149.1713 149.5585 149.6298 149.8376 149.9019 150.3576 150.6970 150.7822 150.8627 151.2818 151.8580 152.3935 153.1661 153.6633 153.8296 153.9633 154.2680 154.6897 155.1978 155.3580 155.6743 156.1617 156.6237 156.8023 157.0410 157.7401 157.9408 158.1385 158.3379 158.5004 158.6408 159.7853 159.7946 160.7017 161.1968 162.1850 162.8585 166.6604 167.1961 167.9748 169.1579 170.9960 173.2731 179.1558 181.6008 183.2353 184.6504 185.9713 186.7758 187.3808 187.7432 187.9497 188.3078 189.0038 189.4096 189.9617 190.6526 190.7227 191.0535 192.1055 192.7589 193.2003 194.1045 195.3689 196.4406 197.3913 199.6864 200.4392 201.7592 211.5174 219.5396 230.3244 246.1312 247.0674 249.3388 250.7913 255.2275 257.9885 258.9238 261.3176 264.6500 432.6372 521.9461 528.7810 546.1141 620.4752 629.8011 635.9246 636.8997 646.0391 646.4887 646.7011 646.8691 651.1689 1202.4946 1203.6569 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 S S S P O O 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 -0.198743 -0.153809 -0.443519 0.653625 -0.343868 -0.365442 0.209086 -0.322539 -0.291886 -0.319995 -0.116991 0.049363 0.029317 -0.238757 -0.239214 0.101202 0.099121 0.097089 0.105049 0.103359 0.098711 0.094263 0.105695 0.091947 0.155904 0.127900 0.112665 0.070340 0.110536 0.094363 0.097927 0.096242 0.062868 0.090992 0.099077 0.078123 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 S S S P O O 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 16.1987 16.1538 16.4435 14.3464 8.3439 8.3654 5.7909 6.3225 6.2919 6.3200 6.1170 5.9506 5.9707 6.2388 6.2392 0.8988 0.9009 0.9029 0.8950 0.8966 0.9013 0.9057 0.8943 0.9081 0.8441 0.8721 0.8873 0.9297 0.8895 0.9056 0.9021 0.9038 0.9371 0.9090 0.9009 0.9219 16.0000 16.0000 16.0000 15.0000 8.0000 8.0000 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 -0.1987 -0.1538 -0.4435 0.6536 -0.3439 -0.3654 0.2091 -0.3225 -0.2919 -0.3200 -0.1170 0.0494 0.0293 -0.2388 -0.2392 0.1012 0.0991 0.0971 0.1050 0.1034 0.0987 0.0943 0.1057 0.0919 0.1559 0.1279 0.1127 0.0703 0.1105 0.0944 0.0979 0.0962 0.0629 0.0910 0.0991 0.0781 2.2236 2.3046 1.9993 5.3894 2.0677 2.1046 3.8579 3.9250 3.8647 3.9436 4.0023 3.8253 3.8670 3.9329 3.8868 1.0038 1.0008 1.0131 1.0093 1.0114 1.0044 1.0042 1.0069 1.0129 0.9977 1.0270 0.9947 1.0283 0.9906 1.0091 1.0059 1.0082 1.0219 1.0072 1.0085 1.0197 2.2236 2.3046 1.9993 5.3894 2.0677 2.1046 3.8579 3.9250 3.8647 3.9436 4.0023 3.8253 3.8670 3.9329 3.8868 1.0038 1.0008 1.0131 1.0093 1.0114 1.0044 1.0042 1.0069 1.0129 0.9977 1.0270 0.9947 1.0283 0.9906 1.0091 1.0059 1.0082 1.0219 1.0072 1.0085 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 -0.0000 0.9740 1.0508 1.0947 0.9947 1.7798 1.1699 1.1976 0.8401 0.8664 0.9477 0.9365 0.9526 0.9824 0.9866 0.9922 0.9903 0.9904 0.9792 0.9841 0.9856 0.9957 0.9638 0.9603 0.9722 0.9773 0.9775 0.9574 0.9761 0.9978 0.9907 0.9860 0.9845 0.9861 0.9810 0.9820 0 6 0 10 1 3 1 10 2 3 3 4 3 5 4 11 5 12 6 7 6 8 6 9 7 15 7 16 7 17 8 18 8 19 8 20 9 21 9 22 9 23 10 24 10 25 11 13 11 26 11 27 12 14 12 28 12 29 13 30 13 31 13 32 14 33 14 34 14 35 -0.018210772 -2042.202491207335 10.79181 -10.23829 0.55352 -6.46805 6.38481 -0.08324 -12.10302 11.68736 -0.41566 0.69719 1.77213