Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1342,.3143,.1426;-.7129,-.3411,.5075;-2.5138,-.4786,-1.1779;-3.0651,-.3714,1.2285;-2.1719,1.7879,.0846;3.5777,.7776,1.3058;3.5935,-.5282,-.5316;.5301,-.0161,.0052;1.5589,-.2836,.8067;2.986,.0277,.5337;.5849,.5475,-1.3708;4.9671,-.1739,-.8232;3.0693,-1.6306,-1.3084;-3.6552,-.0929,-1.9556;-3.1954,.1897,2.5407;1.3599,-.6466,1.8094;.0102,1.4722,-1.4452;1.606,.7835,-1.6573;.1801,-.1557,-2.1008;5.1447,-.2906,-1.891;5.1729,.8592,-.5582;5.6717,-.816,-.2893;3.7831,-2.4572,-1.299;2.1349,-2.0002,-.8981;2.9043,-1.3422,-2.3481;-4.5773,-.205,-1.3851;-3.6867,-.7602,-2.8127;-3.5661,.9346,-2.3067;-3.9074,-.4332,3.0757;-3.5751,1.2101,2.4999;-2.2437,.1757,3.0726; 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 913 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 700 ENuc 1236.3259565068 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 6.934e-05 Time for diagonalization 0.177 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.162 sec Total time needed 0.342 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1342,.3143,.1426;-.7129,-.3411,.5075;-2.5138,-.4786,-1.1779;-3.0651,-.3714,1.2285;-2.1719,1.7879,.0846;3.5777,.7776,1.3058;3.5935,-.5282,-.5316;.5301,-.0161,.0052;1.5589,-.2836,.8067;2.986,.0277,.5337;.5849,.5475,-1.3708;4.9671,-.1739,-.8232;3.0693,-1.6306,-1.3084;-3.6552,-.0929,-1.9556;-3.1954,.1897,2.5407;1.3599,-.6467,1.8094;.0102,1.4722,-1.4452;1.606,.7835,-1.6573;.1801,-.1557,-2.1008;5.1447,-.2906,-1.891;5.1729,.8592,-.5582;5.6717,-.816,-.2893;3.7831,-2.4572,-1.299;2.1349,-2.0002,-.8981;2.9043,-1.3422,-2.3481;-4.5773,-.205,-1.3851;-3.6867,-.7602,-2.8127;-3.5661,.9346,-2.3067;-3.9074,-.4332,3.0757;-3.5751,1.2101,2.4999;-2.2437,.1757,3.0726; 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" 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1342,.3143,.1426;-.7129,-.3411,.5075;-2.5138,-.4786,-1.1779;-3.0651,-.3714,1.2285;-2.1719,1.7879,.0846;3.5777,.7776,1.3058;3.5935,-.5282,-.5316;.5301,-.0161,.0052;1.5589,-.2836,.8067;2.986,.0277,.5337;.5849,.5475,-1.3708;4.9671,-.1739,-.8232;3.0693,-1.6306,-1.3084;-3.6552,-.0929,-1.9556;-3.1954,.1897,2.5407;1.3599,-.6466,1.8094;.0102,1.4722,-1.4452;1.606,.7835,-1.6573;.1801,-.1557,-2.1008;5.1447,-.2906,-1.891;5.1729,.8592,-.5582;5.6717,-.816,-.2893;3.7831,-2.4572,-1.299;2.1349,-2.0002,-.8981;2.9043,-1.3422,-2.3481;-4.5773,-.205,-1.3851;-3.6867,-.7602,-2.8127;-3.5661,.9346,-2.3067;-3.9074,-.4332,3.0757;-3.5751,1.2101,2.4999;-2.2437,.1757,3.0726; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 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 1901 GEPOL Volume 1544.8197 GEPOL Surface-area 948.2768 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1086.93108157 1236.32595651 -2323.25703807 -3947.57434917 1624.31731110 -0.03695942 -2169.82042598 1082.88934441 2.00373236 63.000034025641 63.000034025641 126.000068051282 -86.054871526597 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2103.3282 -524.8402 -524.5575 -524.5214 -522.7512 -522.3742 -393.3874 -282.5512 -282.0601 -281.0799 -281.0445 -280.2472 -280.1338 -279.6602 -279.6377 -184.5288 -134.2907 -134.2719 -134.2124 -33.6420 -32.1409 -31.7384 -31.5979 -29.8599 -28.7627 -25.2782 -23.1839 -22.9643 -22.5907 -22.1593 -21.9329 -20.3723 -18.3138 -17.6551 -17.3341 -17.0690 -16.5812 -16.2174 -15.9817 -15.7613 -15.6131 -15.3820 -15.2245 -15.0260 -14.7642 -14.3835 -13.8000 -13.5873 -13.5059 -13.3947 -13.2154 -12.8596 -12.8500 -12.6372 -12.4734 -12.2489 -11.8440 -11.7075 -11.2755 -11.1030 -10.1668 -9.1853 -9.1298 1.6822 2.9947 3.3185 3.5042 3.9666 4.0746 4.3800 4.5775 4.7514 4.7977 4.9320 5.0521 5.2085 5.3246 5.4468 5.5197 5.7032 5.7509 5.9645 6.2713 6.3471 6.4435 6.6966 6.8060 6.8674 7.1094 7.2146 7.3853 7.6537 7.8454 7.9052 8.1583 8.2798 8.5992 8.6670 8.9189 9.2023 9.3425 9.6622 9.9430 10.2272 10.2792 10.5784 10.6052 10.8075 10.9896 11.2299 11.2934 11.4422 11.6000 11.7890 12.3359 12.4896 12.5473 12.7489 12.8424 13.0902 13.3187 13.3696 13.6055 13.7651 14.0079 14.1353 14.1883 14.4246 14.4584 14.6202 14.6696 14.7312 14.9545 15.0757 15.1942 15.3446 15.4767 15.5149 15.6743 15.7828 15.9137 15.9794 16.0596 16.4590 16.5507 16.6835 16.9915 17.1761 17.3367 17.4616 17.7621 17.9912 18.2989 18.3759 18.4885 19.0649 19.2572 19.4746 19.7712 19.9111 20.0653 20.4071 20.5344 21.0043 21.1569 21.3451 21.7249 21.8077 22.5100 23.2167 23.3894 23.7536 23.8343 24.0899 24.1872 24.3300 24.5442 24.6218 25.1439 25.4233 25.5709 25.8086 26.0416 26.2936 26.4596 26.6148 27.0772 27.2047 27.2931 27.7016 27.7656 28.0746 28.1693 28.3956 28.6165 28.7166 28.8622 28.9923 29.1057 29.4489 29.5619 29.7190 29.9921 30.2089 30.3474 30.5430 30.7512 31.0154 31.1195 31.3209 31.4654 31.6011 31.7878 31.8852 32.3014 32.6165 32.9206 32.9812 33.1354 33.3331 33.7416 33.8410 34.4046 34.4554 34.9499 35.0413 35.2272 35.2861 35.5269 36.1661 36.2784 36.6182 37.0223 37.0744 37.4234 37.9619 38.1687 38.2898 38.5271 38.8347 39.1351 39.3845 39.6943 39.8395 39.9245 40.1319 40.3925 40.5331 40.8749 41.1691 41.3616 41.4749 41.5983 41.8123 41.8385 42.0989 42.1903 42.3991 42.5504 42.6696 42.9038 43.3792 43.4468 43.6850 43.8476 43.9754 44.1065 44.2539 44.4439 44.7309 45.0029 45.2417 45.4552 45.7818 46.3098 46.4716 46.8514 47.1772 47.6595 47.7252 47.9917 48.4826 48.7187 49.0336 49.2855 49.5014 49.9776 50.5511 50.8331 51.0044 51.2207 51.7178 52.1576 52.5049 52.7672 53.1000 53.4234 53.7837 54.3917 54.6154 55.0888 55.2510 55.3749 56.2809 56.3330 56.7823 57.1963 57.6755 58.2126 58.9515 59.0534 59.6375 60.0676 60.4845 60.9525 61.0487 61.3509 61.8787 62.1958 62.4422 62.6785 63.0380 63.2591 63.5349 63.7588 63.9957 65.0472 65.3615 65.6999 66.0252 66.4317 66.5653 67.1148 68.4616 68.5951 68.9174 69.4835 69.9181 70.4376 71.0488 71.3918 71.5831 72.0357 72.0455 72.2793 72.5906 72.6963 72.7666 73.4238 73.7144 74.2071 74.2713 74.7094 75.3350 75.5848 75.7323 76.2381 76.7807 76.9585 77.3965 77.6188 78.1372 78.2868 78.6260 78.7407 78.7848 79.0469 79.1220 79.3307 79.6038 79.9109 79.9839 80.4008 80.5217 80.7466 80.9721 81.0855 81.3667 81.6344 82.1229 82.2456 82.3357 82.5918 82.6567 82.9371 83.0826 83.2040 83.3508 83.7388 83.8239 83.8992 84.0977 84.3946 84.5798 84.7434 84.9547 85.3067 85.6515 85.9722 86.2575 86.4510 86.5333 86.8741 86.9589 87.3259 87.4970 87.8502 88.0701 88.3155 88.5688 88.7286 89.0090 89.1143 89.3584 89.8459 89.9293 90.3982 90.5857 90.8329 91.4148 91.5467 92.3813 92.5602 92.7116 93.1286 93.2015 93.2809 93.7064 94.1021 94.4178 94.5287 94.7862 95.0508 95.4520 95.6244 96.0817 96.3339 96.5011 96.6731 97.1711 97.2658 97.3536 97.6015 97.6466 97.8620 98.1657 98.4189 98.6759 98.7999 99.1146 99.6562 99.7732 100.0315 100.2746 100.4380 100.9446 101.0668 101.2636 101.4040 101.6102 101.7697 101.8437 102.0254 102.4636 102.8100 103.1176 103.6308 103.8854 104.4417 104.7392 104.9616 105.7008 106.1385 106.1834 106.3475 107.0821 107.2189 107.4091 107.5412 107.6106 107.7253 107.9823 108.2702 108.6279 109.0600 109.3839 110.0467 110.2588 110.6244 110.8528 111.1812 111.5933 111.8696 112.2215 112.6280 112.6529 112.6850 113.0133 113.1433 113.4626 113.9067 114.1622 114.4581 114.5251 115.0492 115.3874 115.7787 116.0508 116.3982 116.5375 116.6141 116.8762 117.0689 117.3068 117.3896 117.4913 118.0136 118.2650 118.5339 118.6045 118.6532 119.0138 119.3948 119.8509 120.3169 120.8505 121.4806 121.5867 122.5777 123.4478 123.9612 124.3851 124.7573 124.9608 125.4798 125.5708 126.1145 126.2918 126.4898 126.7608 127.2577 128.2450 128.6906 129.2018 130.5671 130.8334 131.1427 131.5614 131.8865 132.1388 132.5051 132.8074 132.9453 134.6871 134.9191 136.1397 136.1445 136.5431 136.6456 137.2874 137.3221 138.1492 138.1711 138.7819 138.8194 139.1009 139.2474 139.6856 139.7931 140.1610 140.3703 140.8813 141.2071 141.4530 141.4992 141.6635 142.4427 142.7731 143.0259 143.2465 143.4507 143.6886 143.9633 144.0596 144.1342 144.5087 144.8852 145.1454 145.5168 145.7000 145.8658 146.1203 146.2997 146.4851 146.7476 146.8268 146.9239 147.3228 147.3799 147.7814 148.0851 148.5196 148.6276 148.6868 148.8285 149.1986 149.8161 150.0288 150.3773 150.6802 151.0039 151.3977 151.5659 151.7411 151.9588 152.4175 152.6520 153.0662 153.3163 153.4403 153.5486 154.0129 154.1528 154.9043 154.9721 155.2041 155.5428 155.8999 156.1914 156.4061 156.8341 157.0895 157.2562 158.4868 159.2717 160.1020 160.2805 161.7603 161.9690 163.4169 163.5007 163.8293 164.1242 165.1148 167.8761 168.3740 168.7674 169.1788 169.6234 171.3319 171.6219 175.0986 176.2431 176.2686 176.7807 177.5940 178.1254 180.3014 180.8123 182.0868 182.7257 182.9256 183.7078 185.5392 185.8094 186.9525 187.5821 188.9285 190.1902 190.5785 190.6408 191.0452 192.0986 192.8066 195.4873 197.2679 197.5037 198.9099 200.1559 201.0978 202.5768 202.9619 230.6458 232.3847 238.5259 469.9147 620.0978 639.0139 641.5366 641.9438 642.1378 646.9580 647.6909 648.1230 901.1046 1193.0887 1197.5899 1200.7015 1202.2023 1206.7469 -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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.939788 -0.318984 -0.347636 -0.352286 -0.610529 -0.543708 -0.142202 0.177820 -0.218710 0.365697 -0.258638 -0.179026 -0.188109 -0.115290 -0.115017 0.132000 0.126244 0.097824 0.121999 0.108457 0.103687 0.117899 0.121908 0.122967 0.114260 0.125079 0.127518 0.119205 0.126379 0.117387 0.124016 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 14.0602 8.3190 8.3476 8.3523 8.6105 8.5437 7.1422 5.8222 6.2187 5.6343 6.2586 6.1790 6.1881 6.1153 6.1150 0.8680 0.8738 0.9022 0.8780 0.8915 0.8963 0.8821 0.8781 0.8770 0.8857 0.8749 0.8725 0.8808 0.8736 0.8826 0.8760 15.0000 8.0000 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 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 0.9398 -0.3190 -0.3476 -0.3523 -0.6105 -0.5437 -0.1422 0.1778 -0.2187 0.3657 -0.2586 -0.1790 -0.1881 -0.1153 -0.1150 0.1320 0.1262 0.0978 0.1220 0.1085 0.1037 0.1179 0.1219 0.1230 0.1143 0.1251 0.1275 0.1192 0.1264 0.1174 0.1240 5.6079 2.1501 2.0908 2.1071 1.9757 1.9538 3.1191 3.7615 3.8805 4.1184 3.9080 3.8986 3.8867 3.8372 3.8427 1.0221 1.0190 1.0178 1.0014 0.9939 1.0119 0.9883 0.9938 0.9961 0.9846 0.9899 0.9894 0.9944 0.9896 0.9948 0.9872 5.6079 2.1501 2.0908 2.1071 1.9757 1.9538 3.1191 3.7615 3.8805 4.1184 3.9080 3.8986 3.8867 3.8372 3.8427 1.0221 1.0190 1.0178 1.0014 0.9939 1.0119 0.9883 0.9938 0.9961 0.9846 0.9899 0.9894 0.9944 0.9896 0.9948 0.9872 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1393 1.2006 1.2278 1.8975 0.9575 0.8656 0.8666 1.8035 1.2852 0.9113 0.9078 1.7995 0.9469 1.0074 0.9863 0.9664 0.9895 0.9822 0.9788 0.9814 0.9820 0.9815 0.9792 0.9826 0.9770 0.9768 0.9770 0.9769 0.9805 0.9757 0 1 0 2 0 3 0 4 1 7 2 13 3 14 5 9 6 9 6 11 6 12 7 8 7 10 8 9 8 15 10 16 10 17 10 18 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 14 28 14 29 14 30 -0.012936568 -1086.944018133939 8.18415 -9.16840 -0.98424 -3.91321 1.93651 -1.97670 -8.14752 6.26736 -1.88016 2.90018 7.37168