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:-1.4422,.02,-.3172;-.5086,1.2215,1.3407;1.7488,-.8302,.3301;.1302,1.486,-.8316;2.6131,1.356,-.5561;2.6696,.2795,.5213;1.3523,2.2138,-.5701;2.1124,-1.6592,-.7967;1.6414,-1.6209,1.5355;-2.3158,-.6213,.6141;-3.1891,-1.5906,-.1511;-.5792,.9196,.1645;-4.082,-.9328,-1.1925;3.4582,2.0303,-.3902;2.7752,.9254,-1.5483;2.4427,.7444,1.4851;3.7096,-.0849,.599;1.2444,2.7434,.3763;1.4552,2.9813,-1.3395;.0588,1.0502,-1.7391;1.3916,-2.471,-.9097;3.1125,-2.1133,-.6986;2.1003,-1.0909,-1.7272;1.2782,-1.0059,2.3607;2.5951,-2.0749,1.8518;.9265,-2.4332,1.391;-2.9333,.1228,1.1257;-1.7322,-1.1521,1.3711;-2.5661,-2.3596,-.6163;-3.8065,-2.1061,.589;-3.5057,-.4722,-1.9955;-4.7472,-1.6656,-1.6507;-4.7078,-.1573,-.7459; 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 904.1073623489 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 1.158e-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 0.085 sec Total time needed 0.256 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:-1.4422,.02,-.3172;-.5086,1.2215,1.3407;1.7488,-.8302,.3301;.1302,1.486,-.8316;2.6131,1.356,-.5561;2.6696,.2795,.5213;1.3523,2.2138,-.5701;2.1124,-1.6592,-.7967;1.6414,-1.6209,1.5355;-2.3158,-.6213,.6141;-3.1891,-1.5906,-.1511;-.5792,.9196,.1645;-4.082,-.9328,-1.1925;3.4582,2.0303,-.3902;2.7752,.9254,-1.5483;2.4427,.7444,1.4851;3.7096,-.0849,.599;1.2444,2.7434,.3763;1.4552,2.9813,-1.3395;.0588,1.0502,-1.7391;1.3916,-2.471,-.9097;3.1125,-2.1133,-.6986;2.1003,-1.0909,-1.7272;1.2782,-1.0059,2.3607;2.5951,-2.0749,1.8518;.9265,-2.4332,1.391;-2.9333,.1228,1.1257;-1.7322,-1.1521,1.3711;-2.5661,-2.3596,-.6163;-3.8065,-2.1061,.589;-3.5057,-.4722,-1.9955;-4.7472,-1.6656,-1.6507;-4.7078,-.1573,-.7459; 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:-1.4422,.02,-.3172;-.5086,1.2215,1.3407;1.7488,-.8302,.3301;.1302,1.486,-.8316;2.6131,1.356,-.5561;2.6696,.2795,.5213;1.3523,2.2138,-.5701;2.1124,-1.6592,-.7967;1.6414,-1.6209,1.5355;-2.3158,-.6213,.6141;-3.1891,-1.5906,-.1511;-.5792,.9196,.1645;-4.082,-.9328,-1.1925;3.4582,2.0303,-.3902;2.7752,.9254,-1.5483;2.4427,.7444,1.4851;3.7096,-.0849,.599;1.2444,2.7434,.3763;1.4552,2.9813,-1.3395;.0588,1.0502,-1.7391;1.3916,-2.471,-.9097;3.1125,-2.1133,-.6986;2.1003,-1.0909,-1.7272;1.2782,-1.0059,2.3607;2.5951,-2.0749,1.8518;.9265,-2.4332,1.391;-2.9333,.1228,1.1257;-1.7322,-1.1521,1.3711;-2.5661,-2.3596,-.6163;-3.8065,-2.1061,.589;-3.5057,-.4722,-1.9955;-4.7472,-1.6656,-1.6507;-4.7078,-.1573,-.7459; 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 1992 GEPOL Volume 1434.1416 GEPOL Surface-area 885.9327 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06023579 904.10736235 -1519.16759814 -2630.59642030 1111.42882216 -0.02103927 -1227.25998459 612.19974880 2.00467247 51.999905750628 51.999905750628 103.999811501255 -59.910071035146 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 -524.3177 -522.4627 -392.7613 -392.0287 -283.5319 -280.8624 -280.2647 -279.9127 -279.7022 -279.6864 -279.4056 -279.3034 -279.0628 -33.4089 -30.7143 -28.4417 -28.1308 -24.7229 -24.0489 -22.3428 -22.0758 -21.4847 -20.0682 -19.1853 -18.4531 -18.3180 -17.8432 -16.4727 -16.0474 -15.6924 -15.4558 -15.1632 -14.7308 -14.5685 -14.3185 -14.2009 -13.6569 -13.3871 -13.0375 -12.9550 -12.5394 -12.3845 -12.2236 -12.0409 -11.7167 -11.6778 -11.5301 -11.3244 -10.7262 -10.4004 -9.4664 -8.1520 2.9988 3.5027 3.7462 3.8364 4.0903 4.4368 4.5013 4.5763 4.8902 4.9855 5.2366 5.2524 5.4039 5.5498 5.7993 5.8765 5.9047 6.0325 6.0989 6.4138 6.4799 6.6150 6.7856 7.0809 7.2942 7.5381 7.5971 7.9928 8.0181 8.1002 8.2674 8.5145 8.7818 8.9345 9.1033 9.2812 9.4313 9.8379 10.1199 10.3410 10.4997 10.8628 10.8692 11.1837 11.2851 11.6651 11.6789 12.0215 12.3112 12.4780 12.6236 12.6936 12.9087 12.9896 13.2071 13.2990 13.5351 13.6002 13.8772 14.0185 14.1437 14.3063 14.3368 14.4403 14.5595 14.6929 14.8080 14.8479 14.9117 15.0456 15.1038 15.3463 15.4425 15.5204 15.7366 15.8093 15.9298 16.1501 16.2208 16.5082 16.6566 16.8925 17.0280 17.2132 17.4550 17.6677 17.8007 17.9586 18.3111 18.6364 19.1406 19.5802 19.8799 20.0883 20.3347 20.6829 20.8942 21.0416 21.3475 21.5338 22.0606 22.2246 22.4569 22.6804 23.1698 23.3797 23.8105 23.9675 24.3060 24.5475 24.8115 25.2709 25.6530 25.8793 25.9184 26.0750 26.3620 26.5171 26.8024 27.0549 27.4290 27.6105 27.9890 28.1188 28.2753 28.5122 28.6093 28.8749 29.1102 29.2718 29.3749 29.4781 29.7430 30.2845 30.3730 30.5844 30.7877 30.9799 31.0915 31.3428 31.8337 31.9955 32.1578 32.2697 32.3999 32.5909 32.8276 33.1327 33.4122 33.4300 33.5037 33.7676 34.2650 34.5319 34.6447 34.9192 35.1019 35.2738 35.3243 35.5872 35.9337 36.0676 36.1062 36.2322 36.6067 36.8554 37.0599 37.1375 37.6707 37.9837 38.3110 38.7250 39.2594 39.4603 39.5510 39.7302 40.0899 40.2687 40.3024 40.4603 40.7513 41.1688 41.2371 41.4289 41.7242 41.9191 42.0435 42.1462 42.3883 42.6454 42.7009 42.9055 42.9557 43.1225 43.5477 43.6558 43.7051 43.9627 44.1137 44.3615 44.5006 44.6186 44.9518 45.1608 45.5222 45.6786 46.0763 46.2535 46.5507 47.0565 47.1613 47.4844 47.5748 48.0238 48.4624 48.6914 49.1474 49.3042 49.7840 49.8726 50.4470 50.6183 51.1635 51.7646 52.1069 52.1881 53.0232 53.2902 53.5696 53.7579 54.9536 55.4783 55.7536 56.6182 56.9068 57.3865 57.9461 58.3371 58.5236 58.8319 59.2534 59.7550 59.8186 60.3213 60.5925 60.7955 61.7603 62.0653 62.2534 62.5395 63.1007 63.3840 64.4048 64.6447 65.0455 65.4039 65.5014 66.3019 66.6351 66.9458 67.6395 67.8620 68.6407 69.4805 69.6657 70.2752 70.8685 71.1079 71.4236 71.5024 71.7383 71.8911 72.7751 73.1763 73.5394 73.6832 73.7399 74.1169 74.3066 74.5885 75.4107 75.4948 75.6190 75.8378 76.4088 76.8163 77.0891 77.8655 77.9186 78.1249 78.5413 78.7528 78.9259 79.4675 79.5380 79.8476 79.9502 80.2207 80.5000 80.6888 80.8108 81.1441 81.2057 81.5066 81.7038 81.9035 82.2280 82.3573 82.5781 82.9625 83.1919 83.6349 83.7479 84.1371 84.3458 84.6209 84.9530 85.1229 85.2315 85.5091 85.9449 85.9986 86.2006 86.4059 86.6231 86.7430 86.7909 86.8805 87.1745 87.2975 87.6442 87.7053 87.8570 87.9054 88.3007 88.4620 88.6165 88.8339 89.0985 89.3744 89.5875 89.6458 89.9263 90.2302 90.3505 90.4708 90.6383 90.8043 91.2988 91.6304 91.9264 92.1150 92.6380 92.7666 93.2342 93.6203 93.8994 94.0585 94.2527 94.6273 94.8210 95.0407 95.3216 95.5449 95.6564 95.8307 96.3098 96.5645 96.9754 96.9916 97.5332 97.5751 97.7043 97.8596 98.1285 98.3900 98.8950 99.1975 99.2708 99.6689 99.9144 100.0648 100.2804 100.5006 100.8584 101.0796 101.2852 101.4668 101.7529 101.8072 102.0954 102.2430 102.6029 102.8204 102.9600 103.3374 103.4215 103.8159 103.9673 103.9726 104.3077 104.3245 104.5602 104.9000 105.0929 105.5727 105.8244 106.1365 106.3486 106.6725 107.0664 107.3552 107.6897 107.8351 108.0288 108.4476 108.6043 108.8627 109.1454 109.3730 109.8890 110.0819 110.2460 110.4929 110.8614 111.0780 111.4579 111.6395 111.7985 112.1472 112.3907 112.6740 112.8379 112.9811 113.4623 113.6174 113.6637 113.9548 114.3051 114.4409 114.6562 114.7718 114.9808 115.1478 115.2020 115.4219 115.7468 116.0904 116.4021 116.5814 116.6874 116.7684 117.1833 117.5297 117.5784 117.7902 118.1005 118.5150 118.8853 119.0042 119.1105 119.3546 119.6320 119.8733 119.9319 120.1065 120.1986 120.4361 120.4894 121.0261 121.3189 121.4112 121.8984 122.2574 122.4066 122.8098 123.3503 123.5129 124.1112 124.7042 125.0048 125.2777 125.5817 125.6620 125.8577 126.2278 126.7396 127.3910 128.2010 128.3464 128.5018 128.8783 129.1953 129.6875 130.4534 130.6765 131.0166 131.4850 131.7038 132.1557 132.2902 132.7546 133.1274 133.3307 133.6048 133.8017 134.3681 134.7178 135.2566 135.5497 135.7984 135.9047 136.3395 136.5898 136.7894 136.9551 137.3236 137.9828 138.5201 138.7090 139.2786 139.5571 139.9256 140.6183 140.7626 141.1137 141.3006 141.3852 141.6482 141.7867 142.2535 143.1032 143.3765 144.0489 144.3124 144.7830 144.8890 145.1530 145.4483 145.6544 146.1458 146.6029 146.7491 147.2534 147.4174 147.8517 148.3069 148.3425 148.5073 148.6549 148.9168 149.2335 149.4927 149.6731 149.8914 150.1308 150.8069 150.9620 151.1913 151.6435 152.0956 152.2542 152.4070 152.5143 152.8738 153.1559 153.4038 153.6603 154.0937 154.2799 154.5571 154.9035 155.4192 155.9338 156.1974 156.4749 156.6907 157.0640 157.2632 157.4470 157.7009 157.8514 158.1230 158.4489 158.5783 158.8412 158.9587 159.2229 159.8149 160.0723 160.8265 161.1141 161.4638 162.9617 163.6865 165.2843 166.6123 167.7669 168.0757 169.5332 170.2182 171.3296 173.2681 174.9084 177.3420 177.6672 179.0050 182.1365 182.9610 187.0052 187.4150 189.8544 193.3853 194.4292 196.6655 200.0650 207.0048 207.3675 638.2404 640.1547 640.2767 640.8099 643.2235 646.2762 646.6205 647.3410 648.8913 898.7794 900.6845 1200.3078 1210.8620 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 -0.327721 -0.531900 -0.226384 -0.213329 -0.141584 -0.084726 -0.022266 -0.197983 -0.201070 0.012428 -0.099844 0.473643 -0.256682 0.079946 0.075303 0.090904 0.078597 0.089210 0.102358 0.158490 0.098342 0.081028 0.097478 0.094590 0.088144 0.097753 0.099931 0.106263 0.063918 0.065499 0.080331 0.090819 0.078516 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 8.3277 8.5319 7.2264 7.2133 6.1416 6.0847 6.0223 6.1980 6.2011 5.9876 6.0998 5.5264 6.2567 0.9201 0.9247 0.9091 0.9214 0.9108 0.8976 0.8415 0.9017 0.9190 0.9025 0.9054 0.9119 0.9022 0.9001 0.8937 0.9361 0.9345 0.9197 0.9092 0.9215 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 -0.3277 -0.5319 -0.2264 -0.2133 -0.1416 -0.0847 -0.0223 -0.1980 -0.2011 0.0124 -0.0998 0.4736 -0.2567 0.0799 0.0753 0.0909 0.0786 0.0892 0.1024 0.1585 0.0983 0.0810 0.0975 0.0946 0.0881 0.0978 0.0999 0.1063 0.0639 0.0655 0.0803 0.0908 0.0785 2.0483 1.9741 2.8749 3.1744 3.8760 3.8521 3.8684 3.9334 3.9038 3.8527 3.9447 4.4052 3.9172 1.0203 1.0096 1.0052 1.0167 1.0235 1.0034 1.0236 0.9966 1.0078 0.9940 1.0046 1.0075 0.9935 1.0021 0.9962 1.0129 1.0116 1.0102 1.0046 1.0028 2.0483 1.9741 2.8749 3.1744 3.8760 3.8521 3.8684 3.9334 3.9038 3.8527 3.9447 4.4052 3.9172 1.0203 1.0096 1.0052 1.0167 1.0235 1.0034 1.0236 0.9966 1.0078 0.9940 1.0046 1.0075 0.9935 1.0021 0.9962 1.0129 1.0116 1.0102 1.0046 1.0028 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8501 1.1567 1.8255 0.9251 0.9474 0.9414 0.8927 1.2904 0.9730 0.9216 0.9413 1.0048 1.0136 1.0016 0.9897 1.0050 0.9987 0.9901 0.9781 0.9890 0.9925 0.9779 0.9906 0.9802 0.9882 0.9860 0.9415 1.0029 0.9982 0.9932 0.9955 0.9896 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 -0.014424521 -615.074660314496 2.33794 -1.77462 0.56332 -8.08618 7.39611 -0.69006 -2.25640 1.02528 -1.23112 1.51959 3.86250