Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s5p3d1f 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 33 34 35 Cl S S P O O O O N 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 H 1 2 2 3 4 4 4 4 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 352.6894609999999 AuxInfo=1/0/N:20,21,18,19,16,14,15,11,17,10,12,13,1,9,8,6,7,5,4,3,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,19.4,20.1/rA:36nClSS1P4OOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s14;s1s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:5.1982,-1.877,-.738;-1.1567,.0773,2.0121;-3.3296,-1.9768,.6913;-2.1695,-.5024,.278;1.3189,1.376,-1.6417;-1.069,-.7068,-.8614;-2.8228,.8245,-.3223;-.4863,2.6557,-1.2343;.6101,1.4842,.4462;1.7012,.6295,.435;-.3112,1.636,1.5274;2.1263,.5776,-.8804;.3665,1.9123,-.8308;2.3551,-.0765,1.4211;3.1923,-.1758,-1.3004;3.4453,-.8496,1.0307;3.8428,-.8936,-.2991;-.6286,-2.0097,-1.3043;-3.8637,1.5333,.3826;.2355,-2.7213,-.2951;-4.372,2.6284,-.517;.2126,1.9493,2.4302;-1.0383,2.4049,1.2797;2.0471,-.0475,2.4568;3.5034,-.2088,-2.3351;3.9812,-1.4223,1.7746;-1.5017,-2.6095,-1.565;-.0733,-1.8092,-2.2186;-4.6623,.8363,.6446;-3.4566,1.9469,1.3084;.5764,-3.6595,-.7347;1.1177,-2.1408,-.0287;-.311,-2.9657,.616;-3.5784,3.3269,-.7842;-4.8086,2.2257,-1.4309;-5.1473,3.1876,.0068; 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 1202 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 190 Dim 905 ENuc 2508.4131686476 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 7.667e-06 Time for diagonalization 0.346 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.183 sec Total time needed 0.532 sec 17 16 16 15 8 8 8 8 7 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 1 352.6894609999999 AuxInfo=1/0/N:20,21,18,19,16,14,15,11,17,10,12,13,1,9,8,6,7,5,4,3,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,19.4,20.1/rA:36nClSS1P4OOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s14;s1s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:5.1982,-1.877,-.738;-1.1567,.0773,2.0121;-3.3296,-1.9768,.6913;-2.1695,-.5024,.278;1.3189,1.376,-1.6417;-1.069,-.7068,-.8614;-2.8228,.8245,-.3223;-.4863,2.6557,-1.2343;.6101,1.4842,.4462;1.7012,.6295,.435;-.3112,1.636,1.5274;2.1263,.5776,-.8804;.3665,1.9123,-.8308;2.3551,-.0765,1.4211;3.1923,-.1758,-1.3004;3.4453,-.8496,1.0307;3.8428,-.8936,-.2991;-.6286,-2.0097,-1.3043;-3.8637,1.5333,.3826;.2355,-2.7213,-.2951;-4.372,2.6284,-.517;.2126,1.9493,2.4302;-1.0383,2.4049,1.2797;2.0471,-.0475,2.4568;3.5034,-.2088,-2.3351;3.9812,-1.4223,1.7746;-1.5017,-2.6095,-1.565;-.0733,-1.8092,-2.2186;-4.6623,.8363,.6446;-3.4566,1.9469,1.3084;.5764,-3.6595,-.7347;1.1177,-2.1408,-.0287;-.311,-2.9657,.616;-3.5784,3.3269,-.7842;-4.8086,2.2257,-1.4309;-5.1473,3.1876,.0068; 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" 352.6894609999999 AuxInfo=1/0/N:20,21,18,19,16,14,15,11,17,10,12,13,1,9,8,6,7,5,4,3,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,19.4,20.1/rA:36nClSS1P4OOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s14;s1s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:5.1982,-1.877,-.738;-1.1567,.0773,2.0121;-3.3296,-1.9768,.6913;-2.1695,-.5024,.278;1.3189,1.376,-1.6417;-1.069,-.7068,-.8614;-2.8228,.8245,-.3223;-.4863,2.6557,-1.2343;.6101,1.4842,.4462;1.7012,.6295,.435;-.3112,1.636,1.5274;2.1263,.5776,-.8804;.3665,1.9123,-.8308;2.3551,-.0765,1.4211;3.1923,-.1758,-1.3004;3.4453,-.8496,1.0307;3.8428,-.8936,-.2991;-.6286,-2.0097,-1.3043;-3.8637,1.5333,.3826;.2355,-2.7213,-.2951;-4.372,2.6284,-.517;.2126,1.9493,2.4302;-1.0383,2.4049,1.2797;2.0471,-.0475,2.4568;3.5034,-.2088,-2.3351;3.9812,-1.4223,1.7746;-1.5017,-2.6095,-1.565;-.0733,-1.8092,-2.2186;-4.6623,.8363,.6446;-3.4566,1.9469,1.3084;.5764,-3.6595,-.7347;1.1177,-2.1408,-.0287;-.311,-2.9657,.616;-3.5784,3.3269,-.7842;-4.8086,2.2257,-1.4309;-5.1473,3.1876,.0068; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O N C H 2.3800 2.4900 2.1200 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 2047 GEPOL Volume 2515.0937 GEPOL Surface-area 1296.1572 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2420.15635685 2508.41316865 -4928.56952550 -8322.58432092 3394.01479542 -0.03745097 -4834.10854334 2413.95218648 2.00257013 94.999847834457 94.999847834457 189.999695668915 -154.009655542891 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.3577 -2420.9490 -2419.4997 -2103.2222 -525.7046 -524.5160 -524.5144 -523.3684 -394.5348 -284.4798 -282.0178 -281.9150 -281.7028 -281.3475 -281.2331 -281.2164 -280.4080 -280.3362 -280.1963 -279.2685 -279.2261 -260.6294 -219.4955 -218.0857 -199.4644 -199.2292 -199.2217 -184.4949 -163.8100 -163.7088 -163.5811 -162.3903 -162.2405 -162.2349 -134.2278 -134.2255 -134.1822 -34.9769 -32.7936 -32.0624 -31.6224 -30.2856 -27.8664 -26.3391 -25.2979 -24.4788 -24.3044 -23.7286 -23.4977 -23.1506 -21.9682 -20.9504 -20.8508 -20.2228 -19.9603 -19.6466 -18.2626 -17.8325 -17.7900 -17.3502 -16.9081 -16.4350 -16.1745 -16.0222 -15.6977 -15.5307 -15.3732 -15.3117 -14.8373 -14.8056 -14.5375 -14.3944 -14.2083 -13.9813 -13.5274 -13.2888 -13.1917 -13.0503 -12.9832 -12.8915 -12.7535 -12.3454 -12.2787 -12.0568 -11.6103 -11.4388 -11.3233 -11.2356 -10.9448 -10.7610 -10.0920 -9.6068 -9.4283 -9.2890 -8.5150 1.1462 1.5176 1.9730 2.2863 2.5920 2.9429 3.1777 3.3270 3.6291 3.7608 4.0058 4.2633 4.4281 4.5220 4.6767 4.7699 4.9359 5.1098 5.3138 5.4238 5.5262 5.6758 5.7178 5.8973 5.9479 6.0869 6.1850 6.3028 6.3728 6.5500 6.6398 6.8155 7.0295 7.1425 7.2523 7.3564 7.4500 7.5162 7.8183 8.0001 8.0171 8.2389 8.3208 8.4561 8.5429 8.6666 8.7268 8.8929 8.9873 9.2497 9.3118 9.4536 9.5859 9.8168 10.0094 10.0775 10.2686 10.3441 10.5333 10.7163 10.8537 10.9682 11.1187 11.2059 11.3936 11.5422 11.6625 11.7811 11.8552 12.0776 12.1925 12.2255 12.5273 12.6185 12.7748 12.8494 13.0495 13.1209 13.2436 13.2991 13.3627 13.3917 13.5892 13.7418 13.8837 13.9288 13.9718 14.1081 14.2018 14.2477 14.4680 14.5601 14.6252 14.7028 14.8453 14.9562 15.0497 15.1053 15.4085 15.5289 15.6056 15.7624 15.7961 15.8928 16.0597 16.2974 16.3507 16.5685 16.7073 16.8436 16.9911 17.2266 17.3639 17.4792 17.6456 17.8738 18.0718 18.1487 18.2223 18.5625 18.5920 18.6200 18.7757 18.9992 19.1388 19.2659 19.7021 19.7448 19.8895 20.0136 20.3100 20.3578 20.4379 20.8617 20.8992 21.0895 21.3977 21.5151 21.6746 21.7181 21.8914 22.1906 22.2856 22.3505 22.5746 22.6778 22.8859 23.0561 23.3395 23.4664 23.7721 23.8402 23.9833 24.2238 24.3281 24.3993 24.8085 24.9379 24.9939 25.3003 25.4987 25.5858 26.1104 26.1165 26.2903 26.5190 26.6054 26.9049 27.0907 27.1384 27.3916 27.4209 27.5825 27.8412 27.9033 28.0161 28.3721 28.4908 28.5098 28.7452 28.9341 29.0085 29.2239 29.5086 29.6353 29.9317 30.0719 30.1835 30.3661 30.4671 30.8707 31.0419 31.2901 31.3724 31.4674 31.7057 31.9038 32.0760 32.3630 32.6076 32.6916 32.7980 32.9630 33.2272 33.5337 33.7985 33.9325 34.1650 34.2817 34.3719 34.5580 34.8847 34.9418 35.1509 35.3076 35.4071 35.5538 35.9815 36.2320 36.5163 36.7635 36.8499 36.9723 37.2838 37.4350 37.5957 37.7239 38.0440 38.1508 38.2664 38.4288 38.6219 38.8955 39.0490 39.2624 39.5933 39.8277 39.9880 40.1091 40.1705 40.5989 40.6845 40.8277 41.0628 41.2549 41.3138 41.4276 41.5556 41.7329 41.7720 42.0217 42.1706 42.2689 42.5140 42.5833 42.6246 43.0807 43.2166 43.3024 43.3877 43.6024 43.6831 43.7601 43.9291 44.2763 44.4108 44.5828 44.6740 44.7949 44.9418 45.1636 45.2157 45.4416 45.6403 45.8243 45.9155 46.1216 46.2510 46.3659 46.5239 46.6684 46.7522 46.9141 47.2386 47.5716 47.7189 47.8591 48.1701 48.2389 48.2893 48.5612 48.7065 48.9315 49.1617 49.2123 49.4838 49.6622 49.9492 50.0879 50.2940 50.6783 50.8419 51.1091 51.2156 51.4773 51.4966 51.7861 51.8455 52.2928 52.5270 52.8253 52.8947 53.1364 53.3423 53.6766 53.7310 54.2017 54.4086 54.6274 54.6712 54.8986 55.0875 55.3864 55.6486 55.9492 56.1001 56.1930 56.3586 56.5852 56.8414 56.9282 57.1515 57.2784 57.3905 57.5861 57.9636 58.0436 58.2739 58.8798 58.9429 59.4317 59.4585 59.5907 59.7631 60.0548 60.3130 60.7053 60.8234 60.9025 61.0981 61.3164 61.8071 61.9239 62.0607 62.5951 62.8105 62.9065 62.9784 63.2069 63.4838 63.6353 63.8323 64.2289 64.6680 64.6753 64.8887 65.0157 65.1642 65.4510 65.7406 66.0267 66.0525 66.5615 66.6243 66.8386 67.0190 67.2430 67.6159 67.8225 68.0288 68.4732 68.9391 69.1093 69.5790 70.1993 70.3883 70.9283 71.0299 71.3607 71.8181 72.2113 72.3226 72.5208 72.6806 72.9890 73.0654 73.3650 73.6642 74.3219 74.4695 74.6393 75.0462 75.1228 75.6298 75.9628 76.1804 76.7734 76.9914 77.4356 77.5985 77.9538 78.1097 78.3390 78.3653 78.6270 78.9860 79.0646 79.1659 79.5849 79.8113 79.9688 80.0768 80.3411 80.5019 80.7510 80.8942 80.9274 80.9941 81.2166 81.3168 81.6181 81.7727 82.2237 82.2497 82.4384 82.9204 83.1085 83.2084 83.3282 83.5201 83.8524 84.0005 84.2146 84.4961 84.5682 84.7418 84.9133 85.1363 85.2579 85.4678 85.4775 85.9592 86.0633 86.2465 86.3580 86.5988 86.7720 87.0181 87.1655 87.4278 87.5691 87.7105 87.9381 88.3112 88.4243 88.4856 88.6614 88.7744 88.8945 88.9950 89.6426 89.6618 89.6897 89.8806 89.9570 90.0609 90.2867 90.5411 90.7339 90.7564 90.8810 91.1052 91.5168 91.5703 91.8256 91.9296 92.2594 92.3227 92.6468 93.3554 93.4480 93.6756 93.7593 93.9044 94.0617 94.1685 94.4722 94.9587 95.1438 95.2000 95.4972 95.6953 95.9298 96.2007 96.7058 96.7896 97.0819 97.1889 97.4606 97.6934 98.1371 98.3793 98.4135 98.4719 98.6092 98.7879 99.0485 99.3286 99.3800 99.7128 99.9638 100.2296 100.3640 100.6655 100.7714 101.0582 101.2499 101.3440 101.7237 101.8628 102.0603 102.3781 102.5568 102.7185 102.8889 103.0034 103.3936 103.6043 104.2355 104.4513 104.6329 104.8735 105.1749 105.2303 105.6933 105.8771 106.0157 106.4708 106.7439 106.9726 107.1294 107.4203 107.5828 107.7345 107.8582 108.0312 108.4356 108.8162 109.0064 109.2182 109.4769 109.7355 110.1467 110.2526 110.4103 110.8655 111.1050 111.2105 111.5018 111.6417 111.7887 112.3535 112.8189 113.0807 113.4141 113.6133 113.7263 113.7762 113.9879 114.1969 114.4430 114.7282 114.8106 115.0376 115.1205 115.4186 115.4734 116.0740 116.2008 116.4070 116.5770 117.1189 117.4439 117.5005 117.8656 118.2629 118.5983 118.8581 119.1184 119.3390 119.4370 119.6971 119.9683 120.1518 120.5606 120.7408 121.1548 121.4334 121.4624 121.5841 121.9437 122.1772 122.4489 123.0818 123.3079 123.5308 123.9310 124.3840 125.2378 126.1063 126.2945 126.7147 126.7910 127.2874 127.5701 127.8461 128.3730 128.4278 129.2999 130.0404 130.2647 130.5740 130.8571 131.1020 131.4244 132.1412 132.7691 133.1698 133.2495 133.5133 133.7391 133.8931 134.1862 134.2140 134.5552 134.6997 134.9473 135.4057 135.5338 135.9685 136.4656 136.5531 137.1507 137.7181 138.0542 138.4140 139.3088 139.6074 140.2280 141.4693 141.7338 142.2946 142.4115 142.8728 143.2854 143.4375 143.8175 143.8770 143.9431 144.1568 144.2440 144.7919 145.4318 145.6106 145.8191 146.3063 146.5019 146.8837 147.4662 147.6956 147.9171 148.2632 148.3302 148.4583 148.5928 148.9949 149.2120 149.3358 149.4018 149.9627 150.1399 150.2731 150.4274 150.6349 150.7569 150.8338 151.2226 152.5523 152.8873 153.1623 153.4793 154.0385 154.4573 154.6694 154.8209 155.0999 155.7634 156.0394 156.2093 156.4278 156.5634 157.3150 157.4282 157.7977 158.0422 159.5140 159.8159 160.1404 160.3647 161.7175 162.1485 162.8337 163.0440 163.5775 164.6528 165.6879 166.0285 167.0186 167.5361 167.9287 169.1032 169.6355 170.4873 171.0436 172.0868 172.5573 173.9230 175.9788 177.1541 178.8559 179.7776 180.5147 183.1540 183.5066 183.7836 184.2111 184.4488 185.2104 186.3740 186.8033 187.6716 188.2012 188.3767 188.4779 188.7668 188.9921 189.2214 190.4854 190.8448 191.3295 191.7775 192.3830 192.5986 194.8982 196.8117 197.5875 198.2982 200.5410 201.9810 202.2869 202.6626 206.9109 211.5729 220.0180 221.5972 223.0094 223.9020 227.5315 229.5742 231.0120 246.3669 247.6020 248.2984 255.7937 259.8898 261.4199 294.9292 297.4927 312.6798 432.7748 524.9541 528.5659 618.4270 627.1081 632.3609 634.2825 636.3663 637.2314 637.4005 638.7149 646.5041 647.6463 648.8638 653.7679 713.1359 904.4973 1199.0418 1203.2898 1205.9568 1208.6655 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 34 35 Cl S S P O O O O N 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 H -0.092516 -0.158516 -0.431559 0.612520 -0.254723 -0.333021 -0.331793 -0.456491 -0.067909 0.027367 -0.060551 0.211261 0.414186 -0.192363 -0.186751 -0.119725 0.110102 0.034245 0.018063 -0.231820 -0.240287 0.176906 0.152628 0.153953 0.148641 0.142459 0.109697 0.110037 0.110432 0.103407 0.110292 0.058994 0.085239 0.085773 0.089917 0.091906 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 Cl S S P O O O O N 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 H 17.0925 16.1585 16.4316 14.3875 8.2547 8.3330 8.3318 8.4565 7.0679 5.9726 6.0606 5.7887 5.5858 6.1924 6.1868 6.1197 5.8899 5.9658 5.9819 6.2318 6.2403 0.8231 0.8474 0.8460 0.8514 0.8575 0.8903 0.8900 0.8896 0.8966 0.8897 0.9410 0.9148 0.9142 0.9101 0.9081 17.0000 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 1.0000 -0.0925 -0.1585 -0.4316 0.6125 -0.2547 -0.3330 -0.3318 -0.4565 -0.0679 0.0274 -0.0606 0.2113 0.4142 -0.1924 -0.1868 -0.1197 0.1101 0.0342 0.0181 -0.2318 -0.2403 0.1769 0.1526 0.1540 0.1486 0.1425 0.1097 0.1100 0.1104 0.1034 0.1103 0.0590 0.0852 0.0858 0.0899 0.0919 1.2064 2.2532 2.0382 5.4666 2.1930 2.0981 2.1083 2.0458 3.1947 3.7960 3.9040 3.8340 4.3291 3.9727 4.0744 3.9651 3.8116 3.8092 3.8368 3.8958 3.9625 0.9839 1.0075 1.0037 1.0102 1.0063 1.0121 0.9945 1.0055 0.9903 1.0121 1.0044 1.0251 1.0080 1.0046 1.0063 1.2064 2.2532 2.0382 5.4666 2.1930 2.0981 2.1083 2.0458 3.1947 3.7960 3.9040 3.8340 4.3291 3.9727 4.0744 3.9651 3.8116 3.8092 3.8368 3.8958 3.9625 0.9839 1.0075 1.0037 1.0102 1.0063 1.0121 0.9945 1.0055 0.9903 1.0121 1.0044 1.0251 1.0080 1.0046 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 -0.0000 -0.0000 -0.0000 1.0010 1.0986 0.9571 1.8511 1.1860 1.1925 1.0118 1.1111 0.8395 0.8475 1.9590 1.0748 0.9406 1.1666 1.3007 1.3239 0.9500 0.9765 1.4407 1.4469 0.9746 1.3829 0.9630 1.3809 0.9852 0.9477 0.9936 0.9784 0.9792 0.9732 0.9805 0.9863 0.9824 0.9952 0.9879 0.9915 0.9837 0 16 1 3 1 10 2 3 3 5 3 6 4 11 4 12 5 17 6 18 7 12 8 9 8 10 8 12 9 11 9 13 10 21 10 22 11 14 13 15 13 23 14 16 14 24 15 16 15 25 17 19 17 26 17 27 18 20 18 28 18 29 19 30 19 31 19 32 20 33 20 34 20 35 -0.023651858 -2420.180008711827 -17.81790 19.00572 1.18782 4.96199 -4.42588 0.53611 1.80076 -0.25781 1.54295 2.01966 5.13357