Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O N N 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 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.6707,.0384,-.0187;-1.1998,2.1936,-.4702;2.3636,-1.033,.1808;.2149,.89,.7553;2.3908,1.4261,-.3197;3.1771,.1635,.01;1.3479,1.7897,.732;1.7908,-1.4825,-1.0722;3.1363,-2.0941,.7923;-2.9236,.1492,-.6984;-3.6269,-1.1867,-.6049;-.8984,1.1305,.0395;-3.9583,-1.6123,.8175;3.1115,2.2455,-.3857;1.917,1.3634,-1.3032;3.7087,.3368,.9505;3.9548,.0091,-.7578;1.81,1.7833,1.7224;.9856,2.8034,.5692;.455,-.0769,.9373;2.5534,-1.7311,-1.8266;1.1354,-.7257,-1.5034;1.1858,-2.375,-.9055;3.5199,-1.7714,1.7615;3.995,-2.4168,.1837;2.5056,-2.9683,.9621;-2.7603,.4208,-1.7445;-3.5333,.9323,-.2388;-4.5479,-1.097,-1.1865;-3.0273,-1.9548,-1.1013;-4.5278,-2.5422,.8217;-3.0615,-1.7797,1.4148;-4.5607,-.8571,1.3266; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 875.2262745790 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 1.203e-04 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.084 sec Total time needed 0.254 sec 8 8 7 7 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 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.6707,.0384,-.0187;-1.1998,2.1936,-.4702;2.3636,-1.033,.1808;.2149,.89,.7553;2.3908,1.4261,-.3197;3.1771,.1635,.01;1.3479,1.7897,.7321;1.7908,-1.4825,-1.0722;3.1363,-2.0941,.7923;-2.9236,.1492,-.6984;-3.6269,-1.1867,-.6049;-.8984,1.1305,.0395;-3.9583,-1.6123,.8175;3.1115,2.2455,-.3857;1.917,1.3634,-1.3032;3.7087,.3368,.9505;3.9548,.0091,-.7578;1.81,1.7833,1.7224;.9856,2.8034,.5692;.455,-.0769,.9373;2.5534,-1.7311,-1.8266;1.1354,-.7257,-1.5034;1.1858,-2.375,-.9055;3.5199,-1.7714,1.7615;3.995,-2.4168,.1837;2.5056,-2.9683,.9621;-2.7603,.4208,-1.7445;-3.5333,.9323,-.2388;-4.5479,-1.097,-1.1865;-3.0273,-1.9548,-1.1013;-4.5278,-2.5422,.8217;-3.0615,-1.7797,1.4148;-4.5607,-.8571,1.3266; 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" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.6707,.0384,-.0187;-1.1998,2.1936,-.4702;2.3636,-1.033,.1808;.2149,.89,.7553;2.3908,1.4261,-.3197;3.1771,.1635,.01;1.3479,1.7897,.732;1.7908,-1.4825,-1.0722;3.1363,-2.0941,.7923;-2.9236,.1492,-.6984;-3.6269,-1.1867,-.6049;-.8984,1.1305,.0395;-3.9583,-1.6123,.8175;3.1115,2.2455,-.3857;1.917,1.3634,-1.3032;3.7087,.3368,.9505;3.9548,.0091,-.7578;1.81,1.7833,1.7224;.9856,2.8034,.5692;.455,-.0769,.9373;2.5534,-1.7311,-1.8266;1.1354,-.7257,-1.5034;1.1858,-2.375,-.9055;3.5199,-1.7714,1.7615;3.995,-2.4168,.1837;2.5056,-2.9683,.9621;-2.7603,.4208,-1.7445;-3.5333,.9323,-.2388;-4.5479,-1.097,-1.1865;-3.0273,-1.9548,-1.1013;-4.5278,-2.5422,.8217;-3.0615,-1.7797,1.4148;-4.5607,-.8571,1.3266; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 1980 GEPOL Volume 1430.2970 GEPOL Surface-area 888.8759 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06320604 875.22627458 -1490.28948062 -2572.23823787 1081.94875725 -0.01867441 -1227.27004458 612.20683854 2.00466569 52.000124692592 52.000124692592 104.000249385183 -59.909846996567 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.3482 -522.5239 -392.7302 -392.2307 -283.5592 -280.8771 -280.2605 -279.9897 -279.7782 -279.7596 -279.4108 -279.3285 -279.0620 -33.4353 -30.7577 -28.5446 -28.1653 -24.7414 -24.1006 -22.3392 -22.1526 -21.4826 -20.1754 -19.1680 -18.4711 -18.3262 -17.9566 -16.4225 -16.0081 -15.7308 -15.6752 -14.9851 -14.9232 -14.7213 -14.2208 -14.1254 -13.9167 -13.3178 -13.1218 -12.9866 -12.7058 -12.3702 -12.3057 -12.0534 -11.7142 -11.6024 -11.5383 -11.4352 -10.7710 -10.4786 -9.4666 -8.4090 3.0569 3.5216 3.6498 3.8681 4.1277 4.3674 4.5168 4.5353 4.9744 5.0440 5.1497 5.2247 5.2891 5.5594 5.6184 5.7515 5.8632 5.9875 6.2031 6.3073 6.4671 6.6337 6.7794 6.9989 7.1884 7.2187 7.6909 7.8257 7.9482 8.0908 8.2616 8.3264 8.7180 8.8340 8.9692 9.1887 9.3223 9.7274 9.9285 10.1514 10.4985 10.5614 10.6487 10.9583 11.1786 11.3834 11.5870 12.0298 12.2298 12.2496 12.3408 12.6643 12.7778 12.9519 13.2292 13.3502 13.4899 13.6129 13.7065 13.9332 14.0194 14.1107 14.2871 14.3694 14.4441 14.6693 14.6906 14.7414 14.8578 15.0224 15.0639 15.1554 15.2483 15.4473 15.5050 15.6472 15.8240 15.8645 16.0354 16.2266 16.5433 16.7582 16.9811 17.2249 17.4002 17.4827 17.8165 17.9107 18.1797 18.5588 18.7897 19.1700 19.4749 19.8325 20.0791 20.4242 20.5773 21.0114 21.2287 21.6907 21.9226 22.0917 22.3914 22.6537 23.0190 23.1691 23.4146 23.6888 23.8938 24.1355 24.5986 24.8598 24.9772 25.3663 25.6601 25.7380 26.0345 26.1800 26.3711 26.4205 26.8664 27.2224 27.9206 27.9535 28.0398 28.4334 28.8410 29.0112 29.0987 29.1729 29.5635 29.6631 29.8021 30.0157 30.1753 30.2510 30.5579 30.8370 31.0476 31.2545 31.5636 31.7078 31.8966 31.9800 32.2459 32.4944 32.6425 32.8643 33.0196 33.2630 33.4793 33.6542 33.9077 34.0796 34.4281 34.5124 34.8206 34.9108 35.1498 35.3205 35.5353 35.9217 35.9502 36.1657 36.2650 36.5220 36.9073 37.0151 37.4742 37.6558 37.9879 38.3652 38.9624 39.2400 39.3224 39.7217 39.8086 40.0519 40.2008 40.3907 40.7345 40.8891 41.0766 41.2380 41.3485 41.7209 41.8274 41.9636 42.0890 42.3224 42.6006 42.6879 42.8260 42.9790 43.0568 43.3045 43.5961 43.9158 43.9289 44.3764 44.6184 44.7911 44.9047 45.1036 45.6237 45.8189 46.0802 46.2774 46.3376 46.8105 46.9363 47.1601 47.2128 48.0393 48.3559 48.5000 48.6653 48.8006 49.4708 49.7279 49.8751 50.2689 50.7112 51.6107 51.6454 51.8593 51.9685 53.2520 53.5073 53.8882 54.3242 54.8267 55.3813 56.4574 57.1443 57.1463 57.8038 57.8494 58.6480 58.9579 59.3144 59.5511 60.1950 60.4377 60.6553 60.8130 60.9731 61.4715 62.0457 62.1624 62.4997 63.1413 63.3635 64.4800 64.6281 65.3471 65.6204 66.1414 66.2187 66.7287 67.0976 67.6465 68.8758 69.3857 69.8161 70.5211 70.7944 70.9808 71.1382 71.4281 71.6271 71.8285 72.4880 72.6871 72.9584 73.7009 73.7261 73.8272 74.1298 74.3721 74.6999 74.8525 75.2521 75.6614 76.0062 76.3753 76.9962 77.4111 77.6654 77.9976 78.4044 78.6302 78.9092 79.2036 79.2646 79.5180 79.7966 79.9269 80.0941 80.3963 80.8410 80.9289 81.0814 81.3886 81.5967 81.7641 82.1987 82.3179 82.3752 82.5895 83.0010 83.2090 83.5621 83.9558 84.1415 84.5390 84.6106 85.0336 85.1393 85.2481 85.5091 85.7253 85.7814 85.9731 86.0810 86.5885 86.6915 86.8530 87.0616 87.3057 87.4272 87.5715 87.5878 87.6978 87.9232 88.3042 88.3596 88.5901 88.8190 89.0849 89.3266 89.6106 89.9883 90.0912 90.3346 90.3870 90.6880 90.9507 91.1494 91.4956 91.5966 91.9936 92.0110 92.1570 92.6850 93.0642 93.3598 93.6902 94.0320 94.3262 94.4314 94.7186 94.9541 95.3970 95.5955 95.8065 96.0292 96.2415 96.6122 96.7936 97.0853 97.2916 97.4482 97.6419 98.0315 98.3209 98.6284 99.1071 99.1513 99.4742 99.7406 100.0587 100.2555 100.4763 100.8104 101.0362 101.2594 101.4338 101.6310 101.8118 102.0277 102.4175 102.5234 102.6356 102.8771 103.1575 103.4176 103.7251 103.8470 103.9165 104.0375 104.4971 104.6982 104.8120 105.3050 105.8191 106.0711 106.2663 106.4409 106.6465 106.9333 107.0636 107.1553 107.5358 107.8129 108.3147 108.6035 109.0006 109.0625 109.2454 109.6355 109.9820 110.0792 110.5648 110.6895 110.8050 111.3283 111.4226 111.8136 112.0466 112.3757 112.5994 112.8381 112.9788 113.3437 113.6336 113.7590 114.0789 114.1551 114.3729 114.5943 114.7663 114.9538 115.0647 115.1807 115.3166 115.4970 115.8712 116.3503 116.4033 116.7026 116.9595 117.3840 117.6146 117.6929 118.0839 118.1382 118.3722 118.4378 118.5737 118.8218 119.1579 119.2404 119.5389 119.7893 120.1406 120.2710 120.3358 120.7684 120.9090 121.1745 121.4847 121.6240 122.1128 122.7780 122.9940 123.3130 123.4055 123.6520 124.1315 124.1872 124.9245 125.1530 125.6373 126.1285 126.3439 126.4020 127.4084 128.0052 128.1752 128.5313 128.9933 129.0654 129.4475 129.9050 130.4843 130.8796 131.4485 131.5778 132.2558 132.6365 132.8768 133.0572 133.4503 133.5444 133.7649 134.4200 134.5177 134.9209 135.2350 135.6201 135.8096 136.1186 136.6137 136.8331 136.9283 137.4007 137.8858 138.2212 138.9243 139.2523 139.3520 139.3844 139.9618 140.7090 141.0426 141.2545 141.3813 141.7198 141.9180 142.2069 143.2352 143.7128 144.0896 144.4553 144.7383 145.1323 145.2490 145.3249 145.6822 145.8430 146.2921 146.7481 147.0742 147.2662 147.7430 148.0743 148.3116 148.4851 148.6371 149.1138 149.3392 149.4338 149.7149 149.8711 150.0872 150.6784 151.0084 151.1894 151.5246 151.8214 151.9525 152.1489 152.3986 152.6206 152.8415 153.1292 153.4057 153.8594 154.5260 154.6654 154.7935 155.2588 155.7892 155.9620 156.0357 156.3550 156.5531 156.9501 157.4378 157.6524 158.0372 158.1900 158.4067 158.5398 158.6115 158.8681 159.6249 160.1366 160.3547 160.9915 161.5263 161.5561 162.4928 163.4227 165.0461 166.1617 167.4823 168.4278 169.3683 170.0605 170.8245 173.4239 174.5862 176.5809 177.4355 178.6911 181.6447 182.8203 186.7104 187.2378 188.5327 192.9301 194.2756 195.9073 199.7087 206.4477 207.0186 637.9951 639.7411 640.3143 640.7264 642.4899 646.3069 646.6591 647.0217 648.2683 897.5741 900.6353 1197.8448 1209.4012 -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 O O N N 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 -0.330513 -0.539378 -0.252477 -0.253967 -0.129286 -0.078519 -0.044522 -0.198683 -0.191959 0.020074 -0.100497 0.506359 -0.254943 0.083313 0.079517 0.089705 0.081835 0.098352 0.096931 0.177790 0.087740 0.094360 0.105569 0.098009 0.079323 0.099349 0.104370 0.094824 0.065008 0.063260 0.090570 0.080320 0.078163 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 O O N N 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 8.3305 8.5394 7.2525 7.2540 6.1293 6.0785 6.0445 6.1987 6.1920 5.9799 6.1005 5.4936 6.2549 0.9167 0.9205 0.9103 0.9182 0.9016 0.9031 0.8222 0.9123 0.9056 0.8944 0.9020 0.9207 0.9007 0.8956 0.9052 0.9350 0.9367 0.9094 0.9197 0.9218 8.0000 8.0000 7.0000 7.0000 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 -0.3305 -0.5394 -0.2525 -0.2540 -0.1293 -0.0785 -0.0445 -0.1987 -0.1920 0.0201 -0.1005 0.5064 -0.2549 0.0833 0.0795 0.0897 0.0818 0.0984 0.0969 0.1778 0.0877 0.0944 0.1056 0.0980 0.0793 0.0993 0.1044 0.0948 0.0650 0.0633 0.0906 0.0803 0.0782 2.0534 1.9736 2.8715 3.1313 3.8557 3.8879 3.8849 3.9138 3.9222 3.8511 3.9443 4.3107 3.9146 1.0185 1.0104 1.0009 1.0137 1.0024 1.0281 1.0557 1.0087 0.9991 0.9964 0.9983 1.0013 0.9961 1.0032 1.0002 1.0117 1.0133 1.0047 1.0105 1.0030 2.0534 1.9736 2.8715 3.1313 3.8557 3.8879 3.8849 3.9138 3.9222 3.8511 3.9443 4.3107 3.9146 1.0185 1.0104 1.0009 1.0137 1.0024 1.0281 1.0557 1.0087 0.9991 0.9964 0.9983 1.0013 0.9961 1.0032 1.0002 1.0117 1.0133 1.0047 1.0105 1.0030 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8583 1.1466 1.8210 0.9412 0.9197 0.9629 0.8923 1.2975 0.9317 0.9447 0.9279 1.0046 1.0073 0.9965 0.9987 0.9948 1.0023 0.9803 0.9909 0.9900 0.9900 0.9798 0.9880 0.9807 0.9862 0.9871 0.9408 0.9979 1.0031 0.9956 0.9935 0.9893 0 9 0 11 1 11 2 5 2 7 2 8 3 6 3 11 3 19 4 5 4 6 4 13 4 14 5 15 5 16 6 17 6 18 7 20 7 21 7 22 8 23 8 24 8 25 9 10 9 26 9 27 10 12 10 28 10 29 12 30 12 31 12 32 -0.012874598 -615.076080636114 4.46422 -3.47007 0.99415 -9.98614 8.57813 -1.40802 -0.42014 0.48215 0.06201 1.72473 4.38391