Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 33 Cl Cl Cl P O O O O C 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 1 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-1.3413,1.3502,1.6763;-4.4251,.226,-2.5486;-1.3871,-1.8421,3.0556;2.2568,.2002,.3404;1.4127,-1.1834,.3723;3.5177,-.2267,-.5087;1.3163,1.0996,-.5704;2.6218,.7549,1.655;-.9666,-.8444,.1323;.1757,-1.2205,.9849;3.4403,-.8624,-1.8044;1.393,2.5407,-.5723;-1.7307,.2958,.367;-1.2816,-1.6295,-.9733;4.6205,-.4191,-2.6281;2.6135,3.0474,-1.3021;-2.7971,.6342,-.4503;-2.3402,-1.3137,-1.806;-3.0922,-.1831,-1.5288;.1082,-1.6531,2.2366;3.4539,-1.9422,-1.6485;2.5057,-.6045,-2.3067;.4807,2.8656,-1.0718;1.3622,2.911,.454;-.6931,-2.5143,-1.1803;4.5971,-.9342,-3.5891;4.5953,.6539,-2.8218;5.5654,-.6643,-2.1417;2.6701,2.6479,-2.3156;2.5525,4.134,-1.3777;3.5397,2.8086,-.7768;-3.3811,1.5223,-.2516;-2.5738,-1.9442,-2.653;.9851,-1.9214,2.8115; 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 1142 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 860 ENuc 2300.7171098876 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 7.344e-06 Time for diagonalization 0.330 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.492 sec 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-1.3413,1.3502,1.6763;-4.4251,.226,-2.5486;-1.3871,-1.8421,3.0556;2.2568,.2002,.3404;1.4127,-1.1834,.3723;3.5177,-.2267,-.5087;1.3163,1.0996,-.5704;2.6218,.7549,1.655;-.9666,-.8444,.1323;.1757,-1.2205,.9849;3.4403,-.8624,-1.8044;1.393,2.5407,-.5723;-1.7307,.2958,.367;-1.2816,-1.6295,-.9733;4.6205,-.4191,-2.6281;2.6135,3.0474,-1.3021;-2.7971,.6342,-.4503;-2.3402,-1.3137,-1.806;-3.0922,-.1831,-1.5288;.1082,-1.6531,2.2366;3.4539,-1.9422,-1.6485;2.5057,-.6045,-2.3067;.4807,2.8656,-1.0718;1.3622,2.911,.454;-.6931,-2.5143,-1.1803;4.5971,-.9342,-3.5891;4.5954,.6539,-2.8218;5.5654,-.6643,-2.1417;2.6701,2.6479,-2.3156;2.5525,4.134,-1.3777;3.5397,2.8086,-.7768;-3.3811,1.5223,-.2516;-2.5738,-1.9442,-2.653;.9851,-1.9214,2.8115; 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" 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-1.3413,1.3502,1.6763;-4.4251,.226,-2.5486;-1.3871,-1.8421,3.0556;2.2568,.2002,.3404;1.4127,-1.1834,.3723;3.5177,-.2267,-.5087;1.3163,1.0996,-.5704;2.6218,.7549,1.655;-.9666,-.8444,.1323;.1757,-1.2205,.9849;3.4403,-.8624,-1.8044;1.393,2.5407,-.5723;-1.7307,.2958,.367;-1.2816,-1.6295,-.9733;4.6205,-.4191,-2.6281;2.6135,3.0474,-1.3021;-2.7971,.6342,-.4503;-2.3402,-1.3137,-1.806;-3.0922,-.1831,-1.5288;.1082,-1.6531,2.2366;3.4539,-1.9422,-1.6485;2.5057,-.6045,-2.3067;.4807,2.8656,-1.0718;1.3622,2.911,.454;-.6931,-2.5143,-1.1803;4.5971,-.9342,-3.5891;4.5953,.6539,-2.8218;5.5654,-.6643,-2.1417;2.6701,2.6479,-2.3156;2.5525,4.134,-1.3777;3.5397,2.8086,-.7768;-3.3811,1.5223,-.2516;-2.5738,-1.9442,-2.653;.9851,-1.9214,2.8115; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 2.1200 1.6280 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 2006 GEPOL Volume 2448.5301 GEPOL Surface-area 1313.1465 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2488.80110863 2300.71710989 -4789.51821851 -8005.41225336 3215.89403485 -0.02742575 -4971.50253343 2482.70142480 2.00245687 91.999989748375 91.999989748375 183.999979496750 -152.810251937511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4821 -2765.4750 -2765.4742 -2103.3125 -524.9542 -524.4895 -524.4763 -522.7330 -282.1224 -281.9474 -281.8684 -281.3837 -281.3060 -281.2652 -280.7246 -280.4173 -280.3788 -280.2586 -279.3255 -279.3195 -260.7474 -260.7467 -260.7464 -199.5853 -199.5852 -199.5817 -199.3475 -199.3474 -199.3473 -199.3375 -199.3358 -199.3348 -184.5163 -134.2830 -134.2635 -134.1902 -33.6818 -32.1550 -31.7111 -29.8700 -28.3726 -27.4815 -27.1526 -26.0487 -24.6282 -24.1454 -23.9215 -23.7435 -22.9666 -21.1004 -20.3543 -20.2674 -20.1835 -19.4451 -18.3112 -17.6163 -17.4727 -16.8831 -16.5270 -16.2687 -16.1487 -15.8927 -15.6953 -15.2482 -14.9481 -14.7868 -14.7572 -14.3601 -14.3243 -14.1994 -13.5391 -13.4574 -13.3325 -13.1596 -13.0482 -12.9500 -12.9036 -12.7022 -12.4692 -12.1037 -12.0176 -11.8047 -11.6263 -11.4865 -11.4096 -11.3235 -11.2524 -11.1991 -10.9874 -9.8120 -9.4731 -9.0722 0.7301 1.0994 2.0039 2.5074 2.9879 3.3269 3.6365 3.7551 3.9289 4.0724 4.4507 4.5070 4.5406 4.7392 4.8178 5.1544 5.1841 5.3020 5.3411 5.5652 5.5966 5.6651 5.8210 6.0206 6.1909 6.2900 6.3845 6.5474 6.9093 7.0298 7.2376 7.3279 7.4118 7.4637 7.5627 7.7943 7.9626 8.1453 8.3354 8.4086 8.5209 8.6467 8.7204 8.8929 8.9839 9.2132 9.3495 9.4384 9.4884 9.6818 9.8193 9.9623 10.1396 10.1803 10.3552 10.4322 10.5398 10.7318 10.9259 10.9490 11.0977 11.3270 11.3944 11.5095 11.7060 11.8066 12.0757 12.1390 12.3469 12.4716 12.5233 12.7114 12.8055 12.9227 13.0764 13.2006 13.2895 13.3298 13.4813 13.6019 13.6418 13.7446 13.9642 14.1257 14.2361 14.3016 14.4631 14.5135 14.6088 14.6639 14.7648 14.8300 15.0487 15.0858 15.2596 15.3257 15.6711 15.7025 15.7663 16.0861 16.3134 16.4022 16.5586 16.6898 16.7847 16.9082 17.0333 17.1440 17.3917 17.5137 17.5970 17.7917 18.0718 18.2817 18.4019 18.4261 18.5075 18.7899 18.9877 19.0773 19.2208 19.3843 19.6305 19.9050 20.0224 20.3922 20.6449 20.7832 21.0808 21.1264 21.6308 21.6747 21.8163 22.0392 22.2019 22.2463 22.5047 22.5643 22.7860 23.0991 23.3889 23.5410 23.6187 23.8739 24.1323 24.2898 24.3672 24.5803 24.7133 24.9331 25.0341 25.0692 25.3878 25.6202 25.7202 25.9063 26.1020 26.3228 26.6264 26.6765 27.1657 27.2875 27.4090 27.5510 27.6521 27.9541 28.1508 28.3994 28.4973 28.6249 28.6972 28.9170 29.1305 29.4519 29.6598 29.7617 29.8611 30.2297 30.3855 30.5506 30.7206 30.8006 31.0755 31.3596 31.4002 31.6714 31.8742 32.1919 32.3341 32.4362 32.7280 32.7951 32.9987 33.3016 33.3217 33.6112 33.7027 33.9228 34.1876 34.3140 34.5532 34.8009 34.9617 35.4707 35.5952 35.7202 35.8581 35.9252 36.2901 36.4131 36.6189 36.8903 37.2089 37.2997 37.4999 37.6212 37.7832 37.9151 38.2148 38.3575 38.7521 38.8282 38.8949 39.0488 39.4646 39.5392 39.7264 40.0570 40.2668 40.6427 40.7229 40.8625 40.9336 41.1566 41.3156 41.6668 41.7419 41.8480 42.2225 42.3564 42.5686 42.7144 42.9053 43.0170 43.1129 43.2603 43.4515 43.7160 43.8308 44.0917 44.3701 44.3909 44.6530 44.8391 45.0849 45.4436 45.4828 45.8348 45.9708 46.0856 46.3800 46.4666 46.4812 46.7569 47.0762 47.2154 47.4721 47.7489 47.9788 48.2126 48.5330 48.8072 49.0760 49.2991 49.4621 49.6328 49.9101 50.5418 50.5803 50.8523 51.1111 51.2551 51.6377 51.6875 51.8314 51.9002 52.0260 52.3270 52.4369 52.8937 53.0426 53.1468 53.3438 53.5474 53.7455 54.0218 54.5536 54.6932 54.8842 55.2357 55.4080 55.5641 55.8036 56.0573 56.3180 56.6975 57.1222 57.3861 57.6310 57.7113 57.9150 57.9365 58.2018 58.3876 58.7421 58.9908 59.0352 59.3291 59.3441 59.5242 59.7083 59.8240 60.0315 60.2124 60.3480 60.6724 60.7828 60.9797 61.0817 61.1506 61.4876 61.7327 62.2627 62.3493 62.5429 62.7186 62.9140 63.1676 63.5466 63.7229 63.9242 64.2076 64.2523 64.4349 64.5241 64.8390 65.0541 65.1508 65.3171 65.3377 65.5357 65.7154 65.8728 66.2164 66.4135 66.5636 66.8188 67.2287 67.4775 67.6662 67.8541 68.0651 68.2047 68.5576 68.7140 69.2970 69.6063 69.9356 70.3730 70.5967 70.7623 71.4471 71.8355 72.0979 72.4238 72.6008 72.7695 73.0296 73.6730 73.8661 73.8919 74.3795 74.8312 75.0072 75.5373 75.8668 76.1187 76.5693 76.7527 77.3071 77.8493 78.1024 78.8474 78.9764 79.0259 79.1412 79.2431 79.4010 79.6702 79.9849 80.2247 80.3935 80.5991 80.6710 80.8026 80.8675 81.1065 81.2788 81.3398 81.4378 81.7749 81.9696 82.2840 82.3719 82.7223 82.7933 83.0979 83.2057 83.3780 83.5274 83.6430 83.8288 83.9630 84.0549 84.4306 84.6760 84.8358 84.8913 85.1117 85.2059 85.3684 85.5206 85.9565 86.0368 86.3031 86.3591 86.8038 87.0086 87.3328 87.5294 87.6048 87.7347 88.0752 88.1373 88.3116 88.3835 88.5594 88.8739 88.9735 89.2734 89.4118 89.6309 89.7637 89.9140 90.1608 90.2738 90.6550 90.7205 91.1614 91.2234 91.2584 91.7675 91.8348 92.2705 92.3272 92.7320 92.8053 93.1785 93.3931 93.7402 93.7960 94.0014 94.3228 94.5994 94.7835 94.9428 95.1475 95.5054 95.7199 96.0844 96.2305 96.8030 96.9006 97.1814 97.3029 97.4100 97.6442 97.7279 98.0123 98.0774 98.2741 98.4609 98.8790 99.2242 99.2970 99.4568 99.5900 99.9638 100.4674 100.6142 100.8289 100.9539 101.0928 101.4314 101.5971 101.8319 101.9500 102.1701 102.3352 102.7198 103.1836 103.3671 103.8486 104.1981 104.6355 104.6960 105.1952 105.4173 105.6564 105.7237 105.8760 106.0700 106.2686 106.4932 107.0198 107.3513 107.5255 107.6589 107.8247 108.1895 108.2359 108.4768 108.5932 108.9730 109.1334 109.3759 109.8629 109.9432 110.2778 110.3707 110.6214 111.0923 111.3175 111.6134 111.8434 112.1234 112.3263 112.6620 112.9833 113.0757 113.2129 113.3332 113.4153 113.8806 114.0429 114.3316 114.7564 114.8947 115.2079 115.4799 115.5831 115.7113 116.0862 116.3270 116.5784 116.8813 117.3515 117.5850 117.7459 117.8087 118.2779 118.9804 119.1436 119.2317 119.5061 119.7986 120.1471 120.2459 120.4002 120.6972 121.3967 121.6077 121.7105 122.1629 122.2095 122.4606 122.5455 122.8446 123.3042 123.6123 125.2320 126.4505 126.6802 126.9997 127.0895 127.1317 127.2658 127.5832 127.9860 128.6254 128.6986 129.4249 129.4919 130.0437 130.5542 131.5212 131.6704 132.5345 132.7743 132.8503 133.2917 133.4217 133.9780 134.1072 134.1543 134.4001 134.5038 134.7236 135.0280 135.0619 135.5200 135.9213 136.4415 136.7588 137.3813 138.2800 138.6783 139.9590 140.2652 141.0520 141.7826 142.0065 142.5222 142.6201 142.6830 142.9278 143.1537 143.4276 143.6065 143.7161 144.0515 144.1518 144.5212 144.8128 144.9802 146.0697 146.5554 146.9280 146.9921 147.4497 147.8548 147.9294 148.1574 148.2663 148.3926 148.4448 148.5886 148.8546 149.0093 149.4427 149.9876 150.2982 150.5784 150.7166 151.0068 151.4671 152.2965 152.4892 152.8841 153.3974 153.5504 153.9710 154.1042 154.9088 155.3903 155.6702 155.9287 156.5866 156.9376 157.0757 157.3986 158.1494 158.4500 158.7224 159.7321 160.7813 163.3161 163.6648 164.1652 164.4398 165.4121 167.9104 168.4489 169.6647 170.1145 172.1622 173.0614 174.6819 175.8354 176.6924 178.0543 180.3042 180.9661 182.2495 182.4344 184.4638 185.8415 186.5955 187.8798 190.4950 191.0893 191.4111 192.1316 193.0335 194.3201 196.4398 197.7714 200.5229 201.1665 202.7648 204.7585 221.4440 222.2649 222.7649 222.8733 223.3008 223.4127 223.8182 224.1372 224.6259 226.4876 227.1369 227.8549 228.8817 229.2563 229.8052 230.6757 233.6347 238.8410 294.7702 295.1601 296.7849 297.2266 297.5425 299.3075 311.8370 312.4246 313.7709 470.7510 610.5200 618.8654 622.6873 630.5631 632.6339 634.3329 634.8508 636.3940 636.9578 646.2171 646.7933 651.6381 707.0693 712.7578 717.4766 1196.4749 1203.9391 1205.6209 1206.3038 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 33 Cl Cl Cl P O O O O C 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 -0.064698 -0.077183 -0.067916 0.897698 -0.334553 -0.343647 -0.334114 -0.603746 0.051673 0.109185 0.028746 0.044294 -0.002298 -0.151124 -0.237648 -0.262109 -0.105756 -0.144869 0.083479 -0.038282 0.109646 0.106442 0.103877 0.098526 0.150265 0.091127 0.084692 0.091003 0.088601 0.104726 0.094329 0.127095 0.147817 0.154723 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 Cl Cl Cl P O O O O C 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 17.0647 17.0772 17.0679 14.1023 8.3346 8.3436 8.3341 8.6037 5.9483 5.8908 5.9713 5.9557 6.0023 6.1511 6.2376 6.2621 6.1058 6.1449 5.9165 6.0383 0.8904 0.8936 0.8961 0.9015 0.8497 0.9089 0.9153 0.9090 0.9114 0.8953 0.9057 0.8729 0.8522 0.8453 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 6.0000 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 -0.0647 -0.0772 -0.0679 0.8977 -0.3346 -0.3436 -0.3341 -0.6037 0.0517 0.1092 0.0287 0.0443 -0.0023 -0.1511 -0.2376 -0.2621 -0.1058 -0.1449 0.0835 -0.0383 0.1096 0.1064 0.1039 0.0985 0.1503 0.0911 0.0847 0.0910 0.0886 0.1047 0.0943 0.1271 0.1478 0.1547 1.2549 1.2260 1.2549 5.6323 2.0892 2.1026 2.0573 2.0166 3.6001 3.8190 3.8380 3.8279 3.9167 3.9512 3.9481 3.9457 4.0144 3.9848 3.8820 4.1057 0.9953 0.9947 0.9871 1.0064 1.0012 1.0071 1.0056 1.0035 1.0019 1.0098 1.0085 1.0182 1.0024 0.9987 1.2549 1.2260 1.2549 5.6323 2.0892 2.1026 2.0573 2.0166 3.6001 3.8190 3.8380 3.8279 3.9167 3.9512 3.9481 3.9457 4.0144 3.9848 3.8820 4.1057 0.9953 0.9947 0.9871 1.0064 1.0012 1.0071 1.0056 1.0035 1.0019 1.0098 1.0085 1.0182 1.0024 0.9987 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0812 1.0204 1.1495 1.0901 1.2435 1.1587 1.9737 0.8832 0.8390 0.8431 0.9524 1.2748 1.3559 1.9194 0.9737 0.9804 0.9814 0.9680 0.9734 0.9911 1.4078 1.4598 0.9841 0.9843 0.9888 0.9899 0.9896 0.9847 0.9845 1.3847 0.9672 1.3646 0.9796 0.9561 0 12 1 18 2 19 3 4 3 5 3 6 3 7 4 9 5 10 6 11 8 9 8 12 8 13 9 19 10 14 10 20 10 21 11 15 11 22 11 23 12 16 13 17 13 24 14 25 14 26 14 27 15 28 15 29 15 30 16 18 16 31 17 18 17 32 19 33 -0.020224180 -2488.821332806698 32.11722 -31.96587 0.15136 6.96114 -7.26648 -0.30534 -20.82833 18.16476 -2.66358 2.68529 6.82546