Orca 5.0.3 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 S O O N 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 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-1.4164,2.4752,.4018;.8703,-.5758,-.6881;1.7426,-1.5501,1.1506;3.0361,-.3721,-.3097;-1.1925,-.2953,.5154;-.7423,.9723,1.1791;-.3903,-1.0274,-.3545;-2.4816,-.7735,.7521;-.8409,-2.1906,-.9608;-2.9478,-1.9314,.1538;-.5055,2.5201,-1.167;-2.1251,-2.6432,-.7097;.9581,2.8889,-1.0221;1.8936,-.8915,.146;4.3007,-.5082,.3691;-1.1197,1.0005,2.2027;.3405,1.0579,1.2564;-3.1273,-.2216,1.4251;-.1859,-2.7306,-1.6333;-.6326,1.5679,-1.6849;-1.0256,3.266,-1.7709;-3.9522,-2.2781,.3595;-2.4794,-3.5492,-1.1838;1.0716,3.9002,-.632;1.49,2.214,-.3516;1.4567,2.8448,-1.9926;3.0152,.1504,-1.1719;4.1493,-.8821,1.3779;4.7916,.4616,.4384;4.9662,-1.1954,-.1558; 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 902 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 686 ENuc 1135.0605128999 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 6.456e-06 Time for diagonalization 0.163 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.112 sec Total time needed 0.278 sec 16 8 8 7 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 1 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-1.4164,2.4752,.4018;.8703,-.5758,-.6881;1.7426,-1.5501,1.1506;3.0361,-.3721,-.3097;-1.1925,-.2953,.5154;-.7423,.9723,1.1791;-.3903,-1.0274,-.3545;-2.4816,-.7735,.7521;-.8409,-2.1906,-.9608;-2.9478,-1.9314,.1538;-.5055,2.5201,-1.167;-2.1251,-2.6432,-.7098;.9581,2.8889,-1.0221;1.8936,-.8915,.146;4.3007,-.5082,.3691;-1.1197,1.0005,2.2027;.3405,1.0579,1.2564;-3.1273,-.2216,1.4251;-.1859,-2.7306,-1.6333;-.6326,1.5679,-1.6849;-1.0256,3.266,-1.7709;-3.9522,-2.2781,.3595;-2.4794,-3.5492,-1.1838;1.0716,3.9002,-.632;1.49,2.214,-.3516;1.4567,2.8448,-1.9926;3.0152,.1504,-1.1719;4.1493,-.8821,1.3779;4.7916,.4616,.4384;4.9662,-1.1954,-.1558; 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" 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-1.4164,2.4752,.4018;.8703,-.5758,-.6881;1.7426,-1.5501,1.1506;3.0361,-.3721,-.3097;-1.1925,-.2953,.5154;-.7423,.9723,1.1791;-.3903,-1.0274,-.3545;-2.4816,-.7735,.7521;-.8409,-2.1906,-.9608;-2.9478,-1.9314,.1538;-.5055,2.5201,-1.167;-2.1251,-2.6432,-.7097;.9581,2.8889,-1.0221;1.8936,-.8915,.146;4.3007,-.5082,.3691;-1.1197,1.0005,2.2027;.3405,1.0579,1.2564;-3.1273,-.2216,1.4251;-.1859,-2.7306,-1.6333;-.6326,1.5679,-1.6849;-1.0256,3.266,-1.7709;-3.9522,-2.2781,.3595;-2.4794,-3.5492,-1.1838;1.0716,3.9002,-.632;1.49,2.214,-.3516;1.4567,2.8448,-1.9926;3.0152,.1504,-1.1719;4.1493,-.8821,1.3779;4.7916,.4616,.4384;4.9662,-1.1954,-.1558; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 1783 GEPOL Volume 1675.3589 GEPOL Surface-area 957.3968 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1031.71383746 1135.06051290 -2166.77435036 -3665.98504574 1499.21069538 -0.02645992 -2059.92941601 1028.21557856 2.00340226 60.000090111514 60.000090111514 120.000180223028 -80.622837911266 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.0662 -524.7869 -522.7705 -393.2294 -283.9131 -281.4804 -280.3914 -280.2913 -280.1653 -280.1527 -279.8009 -279.7814 -279.7759 -279.7105 -279.1937 -218.5760 -162.9061 -162.7997 -162.6495 -33.9158 -31.2237 -28.7271 -26.8565 -25.3180 -24.1902 -23.8964 -22.7993 -22.3491 -20.9627 -20.1593 -19.6641 -18.8901 -18.5692 -18.0380 -16.6322 -16.5599 -16.1595 -15.4040 -15.2468 -15.1042 -14.7729 -14.5795 -14.2261 -14.1549 -14.0038 -13.4677 -13.3284 -13.2454 -12.8674 -12.4637 -12.2816 -12.2331 -11.7260 -11.2579 -10.7993 -10.6491 -9.7469 -9.3849 -9.1316 -8.4381 1.4050 1.7194 3.1026 3.2597 3.5406 3.9238 3.9786 4.1516 4.4115 4.5350 4.7353 4.8925 5.1367 5.2836 5.4109 5.5711 5.6440 5.7807 5.8977 5.9489 6.3118 6.4704 6.7497 6.9182 7.0965 7.3889 7.5003 7.7153 7.8095 7.9850 8.2242 8.2910 8.4300 8.6205 8.8059 8.8649 9.1652 9.3665 9.4447 9.6732 9.7728 10.0614 10.1813 10.4473 10.5786 10.7378 10.8050 11.2037 11.3151 11.4134 11.7741 11.9010 11.9575 12.1735 12.3543 12.5172 12.7459 12.9946 13.0245 13.2061 13.4002 13.5227 13.7975 13.8814 13.9970 14.1670 14.3363 14.4175 14.4581 14.5295 14.6961 14.7959 14.8259 15.1721 15.2073 15.3460 15.6907 15.7485 15.8479 16.0385 16.0930 16.4224 16.6199 16.6812 16.8535 17.2713 17.4964 17.5537 17.8066 17.9296 18.1515 18.3511 18.4389 18.8000 18.9233 19.1616 19.3439 19.6324 20.0951 20.3616 20.6106 20.7618 21.1584 21.4409 21.5752 21.6393 21.7592 22.3273 22.3796 22.8540 22.9956 23.1283 23.4146 23.4749 23.8376 24.1992 24.3648 24.8033 24.8534 25.1938 25.3945 25.6669 25.8085 26.0304 26.3303 26.6863 26.8091 27.2052 27.2536 27.4310 27.7562 27.9701 28.2938 28.3331 28.7812 28.8006 29.0595 29.0715 29.4400 29.6576 29.8597 29.9235 30.0342 30.3962 30.4970 30.6869 30.9261 31.1519 31.4580 31.5492 31.7953 31.8704 32.0763 32.3598 32.6464 32.7501 32.8863 33.4280 33.5693 33.9136 34.0663 34.2039 34.8205 34.8751 35.2191 35.4756 35.6156 35.7441 36.0447 36.2012 36.8913 36.9903 37.1166 37.2434 37.2980 37.7077 37.9366 38.2803 38.5734 38.6943 38.9604 39.2618 39.7351 39.8197 40.0822 40.2226 40.4072 40.8727 41.0411 41.2305 41.3995 41.6673 41.7799 41.9780 42.2270 42.4176 42.5498 42.6578 43.0097 43.1311 43.3046 43.6239 43.8141 44.0072 44.0513 44.6348 44.7750 44.9145 44.9891 45.1820 45.5777 45.6574 45.8579 45.9748 46.4634 46.6697 47.0970 47.1745 47.4809 47.6853 47.9115 48.1263 48.2544 48.6931 48.8994 49.1524 49.6082 49.9962 50.1001 50.2182 50.5256 50.9339 51.3106 51.4673 51.6628 52.1085 52.1781 52.7207 53.1374 53.6773 53.9614 54.3937 54.8921 55.2172 55.5166 55.7058 56.2559 56.5032 56.9382 57.0442 57.3698 57.5513 58.2998 58.5334 58.8700 59.3277 59.3920 59.6348 60.2888 60.3459 60.6238 61.1637 61.6357 61.9469 62.2664 62.7697 63.5778 63.9626 64.4689 64.6511 65.2676 65.4831 65.5623 66.0810 66.9189 67.2671 67.4668 68.0449 68.2545 68.5111 69.1196 69.8587 70.1052 70.5204 71.1390 71.8894 72.0235 72.1227 72.5358 72.8570 73.3948 73.6336 74.0054 74.6210 74.6741 74.9281 75.1814 75.3816 75.8103 76.0497 76.3299 76.4949 76.5318 77.3799 77.7790 78.1923 78.3093 78.5538 78.6846 78.7859 79.0716 79.7595 79.8198 80.1404 80.3126 80.5690 80.8411 81.0710 81.2288 81.4747 81.5521 81.9032 81.9693 82.3594 82.5406 82.7428 83.0683 83.2159 83.3645 83.5156 83.7329 83.8905 84.4414 84.5315 85.0479 85.2362 85.4055 85.4965 85.8850 85.9413 86.1704 86.5085 86.8340 86.9555 87.1284 87.3870 87.5779 87.6835 87.8810 88.1842 88.3241 88.7504 88.8491 89.1687 89.2070 89.4026 89.9294 90.0539 90.2501 90.3565 90.5196 90.7375 91.0906 91.1852 91.5128 91.6935 92.0004 92.2508 92.5444 92.6862 93.0618 93.0883 93.1881 93.4739 93.7094 93.9983 94.1013 94.2347 94.6381 94.8486 95.0759 95.2069 95.7866 95.8720 96.1536 96.6072 96.7167 96.8598 97.1108 97.3906 97.5223 97.5807 98.0150 98.3283 98.5210 98.8190 99.1170 99.1929 99.4442 99.7010 100.1064 100.3270 100.5878 101.0114 101.1789 101.4768 101.7330 101.9040 102.1859 102.3687 102.7639 102.9571 103.2204 103.5142 103.6835 103.8395 104.3431 104.5968 104.6571 105.0243 105.2570 105.7111 105.9153 105.9964 106.3516 106.5274 106.6064 106.9858 107.1673 107.2751 107.7334 107.9291 108.1670 108.2381 108.7078 108.8783 109.0734 109.3722 109.6200 110.0418 110.5639 110.7292 111.0047 111.1502 111.5013 111.8815 112.3352 112.5460 112.9172 113.1767 113.4603 113.5183 113.7838 114.0284 114.4013 114.5862 114.6520 114.7956 115.0666 115.6227 115.7852 116.0932 116.2138 116.5043 116.6707 117.1390 117.4987 117.7590 117.9169 118.2798 118.3563 118.6146 119.0157 119.1818 119.4967 119.5960 119.8803 120.0684 120.2519 120.4527 120.6456 120.8398 121.3169 121.7545 122.2511 122.6734 123.1827 123.4696 123.9758 124.0912 124.7940 125.2679 125.4887 126.2480 127.0484 127.4408 127.5936 127.7197 128.3286 128.9895 129.2228 129.4507 129.8850 130.0717 130.2888 130.8866 130.9375 131.5510 131.7069 132.0939 132.2174 132.6078 133.0209 133.5765 134.6297 134.6449 135.1122 135.3973 135.4534 135.8430 136.5905 136.8634 137.3961 137.4452 137.6198 138.8173 139.5385 140.0301 140.5119 140.9117 141.6175 142.2898 142.4791 142.6512 143.6861 143.9845 144.0799 144.4477 144.8080 145.5821 145.9524 146.1349 146.6780 146.9622 147.4377 147.5944 148.2108 148.3634 148.5820 148.6522 149.0344 149.0671 149.3214 149.7627 150.1353 150.4910 150.7996 150.8461 151.1389 151.5440 152.3579 152.8164 153.3419 153.4537 153.7386 154.3156 154.4721 154.5771 155.3069 156.0636 156.2250 157.3432 157.6342 157.9277 158.9102 159.3943 159.8996 160.8601 162.2316 163.8482 165.1452 167.1403 167.6032 168.5946 170.5896 172.5822 174.5635 175.6997 177.1404 179.1314 179.9272 180.8646 181.5987 184.9553 187.3005 188.2287 188.8043 189.0846 189.8811 189.9871 192.2756 193.6239 195.6968 196.1816 198.5377 199.4826 204.8953 207.6844 248.5021 257.2938 262.4782 538.6751 617.2184 631.5308 633.4971 633.9023 634.9375 636.0740 638.3505 645.9135 646.1778 646.7035 657.1871 900.3222 1198.9195 1213.2829 -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 S O O N 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 -0.176762 -0.342404 -0.507012 -0.210238 0.077768 -0.154238 0.180214 -0.207283 -0.148957 -0.144886 -0.106081 -0.168287 -0.259330 0.468945 -0.143402 0.142238 0.124816 0.136475 0.149342 0.096283 0.115604 0.158135 0.157787 0.088600 0.065553 0.097467 0.185164 0.102763 0.111419 0.110307 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 S O O N 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 16.1768 8.3424 8.5070 7.2102 5.9222 6.1542 5.8198 6.2073 6.1490 6.1449 6.1061 6.1683 6.2593 5.5311 6.1434 0.8578 0.8752 0.8635 0.8507 0.9037 0.8844 0.8419 0.8422 0.9114 0.9344 0.9025 0.8148 0.8972 0.8886 0.8897 16.0000 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 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 -0.1768 -0.3424 -0.5070 -0.2102 0.0778 -0.1542 0.1802 -0.2073 -0.1490 -0.1449 -0.1061 -0.1683 -0.2593 0.4689 -0.1434 0.1422 0.1248 0.1365 0.1493 0.0963 0.1156 0.1581 0.1578 0.0886 0.0656 0.0975 0.1852 0.1028 0.1114 0.1103 2.1394 2.0424 2.0082 3.2103 3.5325 3.9109 3.6947 3.9908 3.9847 3.8879 3.9251 3.9234 3.9171 4.3085 3.8847 0.9980 1.0100 1.0072 0.9986 1.0148 1.0025 0.9897 0.9893 1.0155 1.0150 1.0037 1.0032 1.0159 0.9921 0.9899 2.1394 2.0424 2.0082 3.2103 3.5325 3.9109 3.6947 3.9908 3.9847 3.8879 3.9251 3.9234 3.9171 4.3085 3.8847 0.9980 1.0100 1.0072 0.9986 1.0148 1.0025 0.9897 0.9893 1.0155 1.0150 1.0037 1.0032 1.0159 0.9921 0.9899 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0069 1.0187 0.8493 1.0774 1.8705 1.3150 0.9061 0.9588 0.8559 1.3140 1.3546 0.9759 1.0196 1.4347 1.4564 0.9842 1.4303 0.9767 1.3937 0.9815 0.9342 0.9909 0.9779 0.9797 0.9927 0.9899 0.9855 0.9846 0.9810 0.9823 0 5 0 10 1 6 1 13 2 13 3 13 3 14 3 26 4 5 4 6 4 7 5 15 5 16 6 8 7 9 7 17 8 11 8 18 9 11 9 21 10 12 10 19 10 20 11 22 12 23 12 24 12 25 14 27 14 28 14 29 -0.013930723 -1031.727768179235 8.38687 -7.14301 1.24386 5.20598 -4.80672 0.39926 -3.25597 1.91067 -1.34530 1.87521 4.76642