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:-2.2469,.9431,.5605;-1.0416,1.4709,-1.2736;2.5265,-1.501,.2058;-.2344,1.8147,.8274;2.0748,.9038,.7123;1.7337,-.3233,-.1187;1.1411,2.0823,.4605;3.9244,-1.3083,-.1282;2.0105,-2.6401,-.5274;-3.29,.3688,-.2361;-2.9462,-1.0095,-.7698;-1.1554,1.4036,-.0613;-2.4806,-1.9882,.2981;2.0499,.6498,1.7759;3.0887,1.2484,.4964;1.8172,-.0685,-1.1895;.6888,-.5936,.0531;1.4883,2.9403,1.0364;1.1707,2.382,-.5859;-.4074,1.6059,1.8;4.0842,-1.0553,-1.1877;4.4842,-2.2204,.0807;4.3696,-.517,.4735;2.0705,-2.5189,-1.6195;.9636,-2.8124,-.2717;2.5659,-3.5415,-.2654;-3.5708,1.0461,-1.0451;-4.1372,.3026,.4464;-3.8553,-1.3874,-1.2451;-2.1987,-.9397,-1.5618;-3.2069,-2.0733,1.1086;-2.3447,-2.9829,-.1268;-1.5259,-1.693,.7363; 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 879.5329681116 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 9.712e-05 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 0.255 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:-2.2469,.9431,.5605;-1.0416,1.4709,-1.2736;2.5265,-1.501,.2058;-.2344,1.8147,.8274;2.0748,.9038,.7123;1.7337,-.3233,-.1187;1.1411,2.0823,.4605;3.9244,-1.3083,-.1282;2.0105,-2.6401,-.5274;-3.29,.3688,-.2361;-2.9462,-1.0095,-.7698;-1.1554,1.4036,-.0613;-2.4806,-1.9882,.2981;2.0499,.6498,1.7759;3.0887,1.2484,.4964;1.8172,-.0685,-1.1895;.6888,-.5936,.0531;1.4883,2.9403,1.0364;1.1707,2.382,-.5859;-.4074,1.6059,1.8;4.0842,-1.0553,-1.1877;4.4842,-2.2204,.0807;4.3696,-.517,.4735;2.0705,-2.5189,-1.6195;.9636,-2.8124,-.2717;2.5659,-3.5415,-.2654;-3.5708,1.0461,-1.0451;-4.1372,.3026,.4464;-3.8553,-1.3874,-1.2451;-2.1987,-.9397,-1.5618;-3.2069,-2.0733,1.1086;-2.3447,-2.9829,-.1268;-1.5259,-1.693,.7363; 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 "WATER" 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:-2.2469,.9431,.5605;-1.0416,1.4709,-1.2736;2.5265,-1.501,.2058;-.2344,1.8147,.8274;2.0748,.9038,.7123;1.7337,-.3233,-.1187;1.1411,2.0823,.4605;3.9244,-1.3083,-.1282;2.0105,-2.6401,-.5274;-3.29,.3688,-.2361;-2.9462,-1.0095,-.7698;-1.1554,1.4036,-.0613;-2.4806,-1.9882,.2981;2.0499,.6498,1.7759;3.0887,1.2484,.4964;1.8172,-.0685,-1.1895;.6888,-.5936,.0531;1.4883,2.9403,1.0364;1.1707,2.382,-.5859;-.4074,1.6059,1.8;4.0842,-1.0553,-1.1877;4.4842,-2.2204,.0807;4.3696,-.517,.4735;2.0705,-2.5189,-1.6195;.9636,-2.8124,-.2717;2.5659,-3.5415,-.2654;-3.5708,1.0461,-1.0451;-4.1372,.3026,.4464;-3.8553,-1.3874,-1.2451;-2.1987,-.9397,-1.5618;-3.2069,-2.0733,1.1086;-2.3447,-2.9829,-.1268;-1.5259,-1.693,.7363; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2001 GEPOL Volume 1425.5491 GEPOL Surface-area 898.7793 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.05975680 879.53296811 -1494.59272491 -2580.93217422 1086.33944930 -0.02669429 -1227.26233896 612.20258215 2.00466704 52.000052760722 52.000052760722 104.000105521444 -59.910057870030 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 -524.4518 -522.7006 -392.9922 -392.1469 -283.7620 -280.9181 -280.3646 -279.9008 -279.6879 -279.6721 -279.3640 -279.3078 -279.0596 -33.5526 -30.9035 -28.5673 -28.2427 -24.7012 -24.0896 -22.4575 -22.0591 -21.5507 -20.1035 -19.3866 -18.7424 -18.4259 -17.3332 -16.5602 -16.1016 -15.7205 -15.6071 -15.2876 -15.1091 -14.7876 -14.3836 -14.0227 -13.6151 -13.4286 -13.1655 -12.9553 -12.8819 -12.3720 -12.1808 -12.0167 -11.7452 -11.6218 -11.4990 -11.3642 -10.8304 -10.5510 -9.5695 -8.4641 3.0685 3.4321 3.7106 3.7783 4.1397 4.3869 4.6106 4.6286 4.8140 4.9648 5.1583 5.2417 5.3956 5.6483 5.7213 5.7622 6.0034 6.2195 6.2836 6.2988 6.5919 6.8156 6.8665 7.0041 7.2403 7.3932 7.6593 7.7723 7.8778 8.2605 8.3528 8.5524 8.7200 8.7725 8.9956 9.4561 9.6286 9.8314 10.0049 10.3362 10.6026 10.9523 11.0513 11.3586 11.5069 11.6958 11.7516 11.9674 12.1124 12.3494 12.5533 12.5976 12.8858 13.0776 13.1594 13.2279 13.4577 13.6106 13.7721 13.8659 13.9050 14.1572 14.3358 14.4051 14.5213 14.6247 14.6872 14.8536 14.9187 15.0285 15.1176 15.2365 15.3521 15.5487 15.6375 16.0108 16.0436 16.1594 16.2320 16.5073 16.7977 16.9787 17.1460 17.4533 17.9132 18.0191 18.3108 18.4279 18.5897 18.8750 19.1770 19.4896 19.8325 19.8974 20.0731 20.4553 20.6407 21.0320 21.1722 21.4347 21.8563 22.0505 22.3291 22.7162 22.9122 23.1539 23.4781 23.5490 24.0186 24.3858 24.6876 24.8152 25.1682 25.3599 25.6182 25.9040 26.2544 26.5347 26.6213 26.8675 27.2681 27.5779 27.9367 28.3055 28.5504 28.6573 28.8644 29.0566 29.1600 29.2705 29.5496 29.6002 29.8837 29.9942 30.0508 30.1952 30.4388 30.6471 30.9163 31.1060 31.2687 31.4974 31.7483 31.9200 32.0738 32.6283 32.7006 32.7966 32.8821 33.3415 33.4258 34.0220 34.1904 34.3508 34.6822 34.8309 35.0399 35.3118 35.4164 35.6086 35.7387 35.8390 36.0080 36.4906 36.5860 36.8712 37.0733 37.3840 37.4494 37.4881 38.0842 38.2844 38.9648 39.2867 39.4947 39.6404 39.7301 39.9328 40.3748 40.5313 41.0111 41.2666 41.3272 41.3991 41.6407 41.7527 42.0571 42.2295 42.3264 42.5417 42.6322 42.7860 42.9478 42.9973 43.1443 43.3950 43.7315 43.9578 44.1953 44.4482 44.5901 44.7582 45.1349 45.2336 45.4067 45.8879 46.0516 46.2197 46.5116 46.9611 47.1040 47.5929 47.6445 47.8034 48.0901 48.3299 48.5246 48.7083 48.9393 49.7094 50.0778 50.3779 51.1936 51.3827 51.7797 52.0458 52.3898 53.0980 53.1393 53.3594 53.7346 54.2201 54.9540 55.8711 56.6173 56.8818 57.2102 57.7572 58.3066 59.0199 59.1057 59.1736 59.6105 60.1067 60.3019 60.7230 61.3645 61.4272 61.6832 61.7696 62.5261 63.4724 63.5879 64.0440 64.5393 64.7298 65.0972 65.5924 66.4939 67.3161 67.5485 67.7819 68.5541 69.7675 70.3403 70.5651 70.6138 70.9451 71.1354 71.6495 72.0296 72.3172 72.4517 72.6579 73.0887 73.3732 73.7056 73.9887 74.1405 74.6230 74.9667 75.1227 75.5380 75.7770 76.1018 76.5081 76.9014 77.4022 77.6696 77.8854 78.5310 78.6141 79.0028 79.3606 79.4772 79.8524 79.9448 80.1478 80.4525 80.5362 80.7666 81.0163 81.1563 81.3904 81.5619 81.7744 81.8683 82.3322 82.4486 82.4905 82.8559 82.9030 83.3535 83.8413 84.1700 84.2759 84.4542 84.7261 84.9392 85.2513 85.5036 85.5497 85.9107 86.2897 86.3294 86.4854 86.6057 86.7636 87.0172 87.2101 87.4828 87.5521 87.5962 87.9737 88.3407 88.6524 88.7430 88.9937 89.1220 89.3601 89.6997 89.7912 89.9973 90.0886 90.3628 90.6162 90.8080 90.9546 91.2063 91.3346 91.5918 91.8114 92.0687 92.1693 92.4794 93.0459 93.0833 93.2119 93.4933 94.2054 94.3651 94.7327 94.9008 95.0345 95.3137 95.4217 95.7335 96.1696 96.6572 96.8127 96.9408 97.2594 97.7829 97.8069 98.0053 98.4998 98.7759 98.9861 99.1074 99.2442 99.4157 99.6500 99.8509 100.3712 100.5606 100.8248 101.0796 101.6110 101.8507 102.0044 102.0091 102.3070 102.5257 102.5910 102.7704 102.9216 103.4290 103.6033 103.9038 104.1523 104.4550 104.7801 105.1480 105.4469 105.6400 105.8520 105.8801 106.3588 106.7443 106.9989 107.1052 107.5544 107.7004 108.0898 108.1819 108.2747 108.6609 108.8089 109.3436 109.3614 109.4881 109.6689 110.1806 110.3290 110.7572 110.8295 111.1033 111.4907 111.9728 112.3458 112.4879 112.5982 112.9475 113.1746 113.2571 113.3621 113.8413 114.0949 114.1661 114.3407 114.5440 114.7010 115.0210 115.1042 115.3503 115.3868 115.5691 115.9412 116.0730 116.2745 116.6208 116.7676 116.9842 117.1417 117.3974 117.7082 117.9427 118.0964 118.6632 118.9599 119.0094 119.3239 119.3790 119.6228 119.8644 120.2843 120.3341 120.6544 121.0305 121.2362 121.4545 121.6679 121.9993 122.1231 122.1588 122.7784 123.0286 123.3056 123.6938 124.7338 124.9606 125.6543 125.7424 125.9491 126.1986 126.7229 127.0149 127.3432 128.1371 128.5589 128.8514 128.9411 129.4292 129.7648 130.2307 130.3241 130.8917 131.4023 131.5081 131.8749 132.0411 132.6741 133.2585 133.8026 134.0327 134.2016 134.7671 135.0403 135.2962 135.5164 135.6527 136.0080 136.3735 136.6396 136.7719 137.3052 137.4604 137.9339 138.0455 138.7651 139.3048 139.6269 139.7492 140.1665 140.7847 140.8789 141.4805 141.5790 141.9237 142.0310 142.3989 142.7698 143.3007 143.8255 144.1810 144.3711 144.7151 145.1208 145.5487 145.7731 145.9072 146.3895 146.7902 147.0028 147.0363 147.6871 148.1430 148.4800 148.6075 148.8446 149.0409 149.3843 149.6656 149.7088 150.0264 150.1828 150.5980 151.0237 151.2339 151.5755 152.0784 152.1947 152.3171 152.7461 153.0810 153.3501 153.5706 153.7689 154.1085 154.4070 154.5008 155.0970 155.3978 155.6780 155.9315 156.0884 156.2470 156.8182 157.1241 157.2952 157.4918 158.0028 158.2326 158.3616 158.6418 158.9923 159.2443 159.4862 159.8824 160.3949 160.9762 161.4547 161.7964 162.6444 163.0206 164.6196 166.3158 166.5568 167.2827 168.7412 169.9129 171.3344 172.9779 174.4306 177.5732 178.3070 179.2080 181.0763 182.1399 186.4228 186.7552 188.7746 193.1029 193.8523 195.7443 199.4073 206.2992 206.9734 637.8034 639.6163 640.3577 640.7871 643.1666 646.1448 646.5878 646.9780 648.1167 896.1521 900.8911 1198.7945 1209.4321 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 -0.337701 -0.561954 -0.226709 -0.228029 -0.070717 -0.099192 -0.053525 -0.202683 -0.189525 0.017582 -0.110313 0.499764 -0.282147 0.065368 0.073505 0.071739 0.063341 0.106802 0.097454 0.173245 0.078753 0.100519 0.101664 0.077994 0.094685 0.101298 0.106139 0.112292 0.081195 0.069732 0.092718 0.096388 0.080317 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 8.3377 8.5620 7.2267 7.2280 6.0707 6.0992 6.0535 6.2027 6.1895 5.9824 6.1103 5.5002 6.2821 0.9346 0.9265 0.9283 0.9367 0.8932 0.9025 0.8268 0.9212 0.8995 0.8983 0.9220 0.9053 0.8987 0.8939 0.8877 0.9188 0.9303 0.9073 0.9036 0.9197 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 -0.3377 -0.5620 -0.2267 -0.2280 -0.0707 -0.0992 -0.0535 -0.2027 -0.1895 0.0176 -0.1103 0.4998 -0.2821 0.0654 0.0735 0.0717 0.0633 0.1068 0.0975 0.1732 0.0788 0.1005 0.1017 0.0780 0.0947 0.1013 0.1061 0.1123 0.0812 0.0697 0.0927 0.0964 0.0803 2.0531 1.9312 2.9122 3.1838 3.7923 3.9685 3.9100 3.9352 3.9317 3.8527 3.8378 4.3343 3.9320 1.0264 1.0207 1.0127 0.9932 1.0031 1.0203 1.0147 1.0035 0.9953 0.9948 1.0036 0.9947 0.9957 1.0131 0.9972 1.0135 1.0230 1.0024 1.0029 0.9988 2.0531 1.9312 2.9122 3.1838 3.7923 3.9685 3.9100 3.9352 3.9317 3.8527 3.8378 4.3343 3.9320 1.0264 1.0207 1.0127 0.9932 1.0031 1.0203 1.0147 1.0035 0.9953 0.9948 1.0036 0.9947 0.9957 1.0131 0.9972 1.0135 1.0230 1.0024 1.0029 0.9988 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8661 1.1692 1.7818 1.0234 0.9549 0.9661 0.8847 1.3043 0.9616 0.9120 0.9443 1.0004 1.0014 1.0101 0.9816 0.9957 1.0082 0.9802 0.9888 0.9915 0.9829 0.9898 0.9886 0.9527 1.0084 0.9808 0.9309 0.9936 1.0031 0.9929 0.9946 0.9906 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 -0.013492657 -615.073249459756 7.15844 -6.96549 0.19295 -11.48814 11.15759 -0.33054 -0.78009 1.78471 1.00462 1.07506 2.73258