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:-1.8605,-.1742,.9766;-1.4449,1.9752,.4152;2.609,-.8634,-.1472;.2002,.6005,1.1695;1.7928,1.4525,-.5422;1.9463,.0325,-1.0754;1.2955,1.4981,.9023;3.9963,-.5199,.0623;2.4709,-2.2437,-.5489;-3.2294,-.0321,.6138;-3.4623,-.1664,-.8807;-1.0673,.8982,.8101;-2.942,-1.4712,-1.4668;2.7347,2.0045,-.6054;1.0909,1.9828,-1.1895;2.4527,.0613,-2.0559;.9491,-.3736,-1.2667;2.1003,1.2294,1.5863;.992,2.5133,1.156;.44,-.3626,1.3375;4.6036,-.588,-.8546;4.4371,-1.1886,.8029;4.0926,.4951,.4478;2.9104,-2.8986,.205;2.954,-2.4732,-1.512;1.4152,-2.5053,-.6373;-3.6257,.9181,.9773;-3.7401,-.8365,1.1463;-4.5417,-.0946,-1.0433;-3.0218,.6875,-1.3983;-1.8593,-1.554,-1.3704;-3.3833,-2.3368,-.9696;-3.1813,-1.545,-2.5275; 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 883.9352466086 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 6.936e-05 Time for diagonalization 0.169 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.088 sec Total time needed 0.259 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:-1.8605,-.1742,.9766;-1.4449,1.9753,.4152;2.609,-.8634,-.1472;.2002,.6005,1.1695;1.7928,1.4525,-.5422;1.9463,.0325,-1.0754;1.2955,1.4981,.9023;3.9963,-.5199,.0623;2.4709,-2.2437,-.5489;-3.2294,-.0321,.6138;-3.4623,-.1664,-.8807;-1.0673,.8982,.8101;-2.942,-1.4712,-1.4668;2.7347,2.0045,-.6054;1.0909,1.9828,-1.1895;2.4527,.0613,-2.0559;.9491,-.3736,-1.2667;2.1003,1.2294,1.5863;.992,2.5133,1.156;.44,-.3626,1.3375;4.6036,-.588,-.8546;4.4371,-1.1886,.8029;4.0926,.4951,.4478;2.9104,-2.8986,.205;2.954,-2.4732,-1.512;1.4152,-2.5053,-.6373;-3.6257,.9181,.9773;-3.7401,-.8365,1.1463;-4.5417,-.0946,-1.0433;-3.0218,.6875,-1.3983;-1.8593,-1.554,-1.3704;-3.3833,-2.3368,-.9696;-3.1813,-1.545,-2.5275; 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 4 168.10849999999994 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:-1.8605,-.1742,.9766;-1.4449,1.9752,.4152;2.609,-.8634,-.1472;.2002,.6005,1.1695;1.7928,1.4525,-.5422;1.9463,.0325,-1.0754;1.2955,1.4981,.9023;3.9963,-.5199,.0623;2.4709,-2.2437,-.5489;-3.2294,-.0321,.6138;-3.4623,-.1664,-.8807;-1.0673,.8982,.8101;-2.942,-1.4712,-1.4668;2.7347,2.0045,-.6054;1.0909,1.9828,-1.1895;2.4527,.0613,-2.0559;.9491,-.3736,-1.2667;2.1003,1.2294,1.5863;.992,2.5133,1.156;.44,-.3626,1.3375;4.6036,-.588,-.8546;4.4371,-1.1886,.8029;4.0926,.4951,.4478;2.9104,-2.8986,.205;2.954,-2.4732,-1.512;1.4152,-2.5053,-.6373;-3.6257,.9181,.9773;-3.7401,-.8365,1.1463;-4.5417,-.0946,-1.0433;-3.0218,.6875,-1.3983;-1.8593,-1.554,-1.3704;-3.3833,-2.3368,-.9696;-3.1813,-1.545,-2.5275; -615.04593315 883.93524661 -1498.98117976 -2589.39645127 1090.41527151 -1227.29509817 612.24916502 2.00456802 52.000146099020 52.000146099020 104.000292198040 -59.915602750594 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 -524.1546 -522.1466 -392.7371 -392.4354 -283.2680 -280.9205 -280.3790 -280.2659 -280.1636 -280.1619 -279.5038 -279.4688 -279.2615 -33.2224 -30.5493 -28.7310 -28.2518 -24.7356 -24.2066 -22.5884 -22.4928 -21.6792 -20.4037 -19.5707 -18.7079 -18.2816 -17.3634 -16.3924 -16.1415 -15.9711 -15.7178 -15.4290 -15.1123 -14.8640 -14.3960 -14.0690 -13.8498 -13.6745 -13.4118 -12.9671 -12.8382 -12.7145 -12.6926 -12.1996 -11.8885 -11.7326 -11.6247 -11.5827 -10.4860 -10.0463 -9.3655 -8.6133 2.6331 3.2999 3.5000 3.8471 3.9248 4.0887 4.2952 4.5450 4.6723 4.7814 4.8821 4.9881 5.0150 5.4242 5.4592 5.5620 5.7923 5.8463 5.9493 6.1969 6.2858 6.5737 6.7419 6.8325 7.0644 7.3516 7.4879 7.7049 7.8213 8.2023 8.3124 8.4270 8.5141 8.5941 8.7871 9.0604 9.2301 9.6303 9.8024 10.0027 10.4692 10.5398 10.7620 10.8740 10.9802 11.4427 11.5275 11.6757 12.0106 12.2168 12.4007 12.6399 12.7889 12.9071 13.1761 13.3188 13.4037 13.4490 13.7806 13.8216 13.8792 13.9980 14.1110 14.2683 14.3634 14.4439 14.4923 14.5915 14.7130 14.7847 15.0034 15.0729 15.1698 15.2253 15.5730 15.6558 15.8895 16.0514 16.1559 16.3628 16.5280 16.7631 17.2052 17.3517 17.5817 17.8168 18.1886 18.3195 18.5993 18.9542 19.1785 19.5377 19.8323 19.9467 20.0724 20.2842 20.5622 21.0512 21.1645 21.2644 21.8579 22.0937 22.2840 22.4376 22.6529 23.1967 23.4814 23.9291 24.2040 24.3557 24.5030 24.8556 25.0528 25.4177 25.5132 25.8274 26.0672 26.3629 26.4799 26.5847 27.3845 27.6688 27.8717 28.0577 28.1608 28.4023 28.6556 28.7025 28.8189 29.0635 29.1198 29.4347 29.5596 29.8374 29.9357 30.0843 30.2760 30.4900 30.8353 30.8733 31.1403 31.2920 31.5605 31.8542 31.9918 32.4576 32.6945 32.7885 33.0010 33.1935 33.3977 33.5135 33.7888 34.1143 34.1370 34.6178 34.9438 35.0089 35.1476 35.4564 35.5213 35.7590 35.8392 36.0264 36.6381 36.6913 36.8869 37.0423 37.4417 37.6894 37.9344 38.2371 38.4836 38.8202 39.2642 39.6194 39.9096 40.1068 40.2579 40.5087 40.6187 40.6433 40.8103 40.9607 41.2105 41.6350 41.9265 42.0579 42.0873 42.1612 42.3052 42.4512 42.6638 42.8549 43.2112 43.3363 43.7399 44.0270 44.1328 44.2878 44.3374 44.6543 44.9206 45.0162 45.5782 45.8413 45.9865 46.2052 46.3807 46.4719 46.8685 47.2038 47.3762 47.9356 47.9602 48.2052 48.2548 48.4576 48.6820 49.0566 50.1395 50.2729 50.6448 51.0617 51.9630 52.1155 52.9871 53.0364 53.4296 53.9114 54.2784 54.9015 55.2595 55.9423 56.9558 57.4663 57.7860 58.1693 58.5838 58.7566 59.0630 59.4454 60.0942 60.1550 60.3667 60.5960 60.9107 61.5169 61.7549 62.2838 62.6331 63.4499 63.6466 63.9833 64.2546 64.6047 65.1585 66.3546 66.8850 67.5236 67.8155 68.3209 68.5338 69.4149 70.0497 70.2933 70.7629 71.1574 71.3709 71.5669 71.7103 72.3028 72.4511 72.7003 72.9082 73.5510 73.6880 73.7191 73.9353 74.2850 74.3450 74.6198 75.3528 75.7132 76.0214 76.5080 76.9849 77.2929 77.3537 77.6348 78.1197 78.2927 78.3571 78.9199 79.0057 79.2707 79.3865 79.5618 79.7224 80.1201 80.4577 80.6357 80.7898 80.8565 81.1890 81.4836 81.6651 81.8563 82.0367 82.4841 82.5559 83.0153 83.2266 83.6187 83.7510 84.0023 84.5316 84.6349 84.9215 85.2576 85.5579 85.6552 85.7925 86.3166 86.4107 86.5556 86.8208 86.9774 87.1940 87.3144 87.4235 87.5236 87.6398 87.9162 88.1452 88.2748 88.6546 88.7138 89.0623 89.3348 89.4080 89.6130 89.8611 90.0942 90.2235 90.5150 90.6632 90.8420 91.2457 91.5635 91.6807 92.3429 92.5872 92.7243 92.8515 92.9581 93.4004 93.5070 93.7310 94.0812 94.5140 94.5726 94.7792 95.1151 95.4303 95.5043 95.9215 96.2234 96.4004 96.5677 96.7366 96.9453 97.3266 97.5822 97.8301 98.2385 98.6899 98.7700 99.1253 99.3699 99.5535 100.0400 100.1808 100.2155 100.5759 100.7148 100.7743 101.2560 101.4935 101.6323 101.9780 102.1688 102.4564 102.6277 102.7131 103.1138 103.3788 103.5204 103.9353 103.9601 104.2210 104.5212 104.7800 105.0439 105.4159 105.6810 105.8887 106.3480 106.4725 106.7389 106.8261 106.9962 107.1049 107.5573 107.6514 107.9538 108.2029 108.4807 108.9002 109.0712 109.1864 109.5711 110.0562 110.1940 110.5472 110.6919 110.9391 111.2106 111.3676 111.6305 111.9966 112.1822 112.3515 112.5699 112.7423 113.1700 113.4207 113.5869 113.6728 113.8339 114.1690 114.5157 114.7344 114.8177 115.4930 115.6404 115.7107 116.0430 116.1146 116.3734 116.5067 116.6557 116.7281 116.9624 117.4218 117.8516 118.0851 118.4074 118.5090 118.7707 118.8862 119.0736 119.5383 119.6987 119.8319 120.0224 120.2796 120.3820 120.6133 120.9864 121.4289 121.7039 121.7137 121.8863 122.4798 122.5365 122.6658 123.0851 123.6066 123.6992 124.5224 125.0745 125.4826 125.6138 125.8723 126.0544 127.0548 127.3926 127.4366 128.1006 128.5151 128.7713 129.0607 129.5615 130.1111 130.2070 130.4326 130.5326 131.5521 131.7348 132.2352 132.4468 132.8723 133.3998 133.4324 134.1088 134.2206 134.6091 134.8334 134.9991 135.4634 135.7481 135.8969 136.4438 136.8537 136.9627 137.4417 137.9603 138.2312 138.7421 139.0691 139.4524 139.5144 140.0614 140.6596 140.7059 140.9276 141.3230 141.5908 141.9670 142.2895 143.0223 143.5903 143.7275 144.0725 144.5292 144.6546 144.8328 144.9903 145.0911 145.8286 146.1105 146.4337 146.8447 146.9377 147.3088 147.8838 147.9329 148.1696 148.4663 148.5544 149.1244 149.1842 149.5062 149.6490 150.0808 150.3783 150.8817 151.2215 151.6400 151.8428 151.8956 152.3019 152.5765 152.6716 153.0040 153.0950 153.5730 154.0337 154.4601 154.6545 154.9410 155.1787 155.6120 155.8612 156.0988 156.2285 156.7173 157.0341 157.1799 157.3067 157.5837 157.9283 158.0479 158.5281 158.7280 158.9341 159.1259 159.5783 159.9132 160.5012 160.8532 161.8132 162.4094 163.5138 165.8145 166.0875 167.3050 168.1723 168.8900 170.1124 171.1671 174.3443 175.0846 178.0036 178.7731 179.7625 181.7336 182.3429 186.9529 187.0049 188.9845 193.5214 194.5906 196.7351 199.8430 206.6280 207.5141 638.3069 640.1996 640.2959 641.5498 642.8004 646.4580 646.6078 646.7128 647.5405 897.6406 901.9728 1198.6847 1209.3592 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 -0.320245 -0.430037 -0.233767 -0.228628 -0.136168 -0.116115 -0.057999 -0.176723 -0.171197 0.018928 -0.125553 0.448601 -0.234199 0.074442 0.098211 0.087496 0.092048 0.093047 0.103815 0.149835 0.076654 0.091530 0.081456 0.090585 0.076420 0.084162 0.099527 0.093647 0.063750 0.082435 0.067654 0.069676 0.086712 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 8.3202 8.4300 7.2338 7.2286 6.1362 6.1161 6.0580 6.1767 6.1712 5.9811 6.1256 5.5514 6.2342 0.9256 0.9018 0.9125 0.9080 0.9070 0.8962 0.8502 0.9233 0.9085 0.9185 0.9094 0.9236 0.9158 0.9005 0.9064 0.9362 0.9176 0.9323 0.9303 0.9133 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 -0.3202 -0.4300 -0.2338 -0.2286 -0.1362 -0.1161 -0.0580 -0.1767 -0.1712 0.0189 -0.1256 0.4486 -0.2342 0.0744 0.0982 0.0875 0.0920 0.0930 0.1038 0.1498 0.0767 0.0915 0.0815 0.0906 0.0764 0.0842 0.0995 0.0936 0.0638 0.0824 0.0677 0.0697 0.0867 2.0618 2.0812 2.8653 3.1355 3.7519 3.9266 3.9384 3.9518 3.9348 3.8999 3.8706 4.3726 3.9319 1.0112 1.0193 1.0159 0.9962 1.0055 1.0198 1.0465 1.0053 0.9993 1.0005 0.9987 1.0035 0.9986 1.0168 0.9954 1.0148 1.0210 1.0098 1.0053 1.0063 2.0618 2.0812 2.8653 3.1355 3.7519 3.9266 3.9384 3.9518 3.9348 3.8999 3.8706 4.3726 3.9319 1.0112 1.0193 1.0159 0.9962 1.0055 1.0198 1.0465 1.0053 0.9993 1.0005 0.9987 1.0035 0.9986 1.0168 0.9954 1.0148 1.0210 1.0098 1.0053 1.0063 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8988 1.1385 1.9079 0.9358 0.9628 0.9618 0.9107 1.2560 0.9660 0.9188 0.9125 1.0087 1.0006 1.0012 1.0082 1.0093 1.0017 0.9795 0.9903 0.9912 0.9899 0.9813 0.9906 0.9563 1.0038 0.9857 0.9449 0.9954 1.0000 0.9893 0.9914 0.9972 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 -0.013513569 -615.059446715873 6.90644 -6.27015 0.63628 -7.57234 6.69377 -0.87857 -7.58668 7.38944 -0.19724 1.10256 2.80248