Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 36 37 38 39 40 41 42 43 44 45 46 47 O O C C C C C C 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 H H H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:4.2237,-2.5381,1.1349;4.3274,-.6158,.0036;-3.3254,-.0125,.8912;-3.296,1.4782,.5509;-3.8578,1.8396,-.8186;-3.9447,3.3468,-1.0263;-4.5864,3.7823,-2.3444;-2.5779,-.8908,-.1312;-2.7976,-.2464,2.3012;-4.7744,5.295,-2.3664;-3.7787,3.3322,-3.5568;-1.1556,-.491,-.3262;-.1098,-1.1954,.1208;1.2909,-.8143,-.038;1.5804,.4532,-.7753;2.2077,-1.6476,.5036;3.6609,-1.5028,.4928;5.6483,-2.5572,1.2103;6.0253,-3.703,2.0219;6.3748,-4.6338,2.6944;-4.3712,-.3386,.8653;-3.8683,2.0093,1.319;-2.27,1.8547,.6351;-3.2407,1.3923,-1.6027;-4.8564,1.4013,-.9284;-2.9404,3.7829,-.9586;-4.5175,3.7805,-.1992;-5.5779,3.3173,-2.4043;-3.0946,-.8363,-1.0938;-2.6324,-1.9322,.1957;-1.7615,.0831,2.4038;-3.3887,.3044,3.035;-2.8362,-1.3027,2.5741;-3.8121,5.81,-2.3079;-5.3809,5.6362,-1.5251;-5.2674,5.6247,-3.2828;-3.6869,2.247,-3.6153;-4.2447,3.6669,-4.4856;-2.768,3.7478,-3.5274;-.9879,.4407,-.8577;-.2956,-2.1255,.6509;1.1531,.4087,-1.7783;2.6372,.6687,-.8673;1.1036,1.2955,-.2707;1.8436,-2.5335,1.0107;6.0304,-1.641,1.6666;6.0882,-2.6427,.2134;6.6768,-5.4606,3.2979; 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 1288 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 1012 ENuc 1430.8147399577 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.504e-05 Time for diagonalization 0.167 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.164 sec Total time needed 0.335 sec 8 8 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:4.2237,-2.5381,1.1349;4.3274,-.6158,.0036;-3.3254,-.0125,.8912;-3.296,1.4782,.5509;-3.8578,1.8396,-.8186;-3.9447,3.3468,-1.0263;-4.5864,3.7823,-2.3444;-2.5779,-.8908,-.1312;-2.7976,-.2464,2.3012;-4.7744,5.2951,-2.3664;-3.7787,3.3322,-3.5568;-1.1556,-.491,-.3262;-.1098,-1.1954,.1208;1.2909,-.8143,-.038;1.5804,.4532,-.7753;2.2077,-1.6476,.5036;3.6609,-1.5028,.4928;5.6483,-2.5572,1.2103;6.0253,-3.703,2.0219;6.3748,-4.6338,2.6944;-4.3712,-.3385,.8653;-3.8683,2.0092,1.319;-2.27,1.8547,.6351;-3.2407,1.3923,-1.6027;-4.8564,1.4013,-.9284;-2.9404,3.7829,-.9586;-4.5175,3.7805,-.1992;-5.5779,3.3173,-2.4043;-3.0946,-.8363,-1.0938;-2.6324,-1.9322,.1957;-1.7615,.0831,2.4038;-3.3887,.3044,3.035;-2.8362,-1.3027,2.5741;-3.8121,5.81,-2.3079;-5.3809,5.6362,-1.5251;-5.2674,5.6247,-3.2828;-3.6869,2.247,-3.6153;-4.2447,3.6669,-4.4856;-2.768,3.7478,-3.5274;-.9879,.4407,-.8577;-.2956,-2.1255,.6509;1.1531,.4087,-1.7783;2.6372,.6687,-.8673;1.1036,1.2955,-.2707;1.8436,-2.5335,1.0107;6.0304,-1.641,1.6666;6.0882,-2.6427,.2134;6.6768,-5.4606,3.2979; 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" 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:4.2237,-2.5381,1.1349;4.3274,-.6158,.0036;-3.3254,-.0125,.8912;-3.296,1.4782,.5509;-3.8578,1.8396,-.8186;-3.9447,3.3468,-1.0263;-4.5864,3.7823,-2.3444;-2.5779,-.8908,-.1312;-2.7976,-.2464,2.3012;-4.7744,5.295,-2.3664;-3.7787,3.3322,-3.5568;-1.1556,-.491,-.3262;-.1098,-1.1954,.1208;1.2909,-.8143,-.038;1.5804,.4532,-.7753;2.2077,-1.6476,.5036;3.6609,-1.5028,.4928;5.6483,-2.5572,1.2103;6.0253,-3.703,2.0219;6.3748,-4.6338,2.6944;-4.3712,-.3386,.8653;-3.8683,2.0093,1.319;-2.27,1.8547,.6351;-3.2407,1.3923,-1.6027;-4.8564,1.4013,-.9284;-2.9404,3.7829,-.9586;-4.5175,3.7805,-.1992;-5.5779,3.3173,-2.4043;-3.0946,-.8363,-1.0938;-2.6324,-1.9322,.1957;-1.7615,.0831,2.4038;-3.3887,.3044,3.035;-2.8362,-1.3027,2.5741;-3.8121,5.81,-2.3079;-5.3809,5.6362,-1.5251;-5.2674,5.6247,-3.2828;-3.6869,2.247,-3.6153;-4.2447,3.6669,-4.4856;-2.768,3.7478,-3.5274;-.9879,.4407,-.8577;-.2956,-2.1255,.6509;1.1531,.4087,-1.7783;2.6372,.6687,-.8673;1.1036,1.2955,-.2707;1.8436,-2.5335,1.0107;6.0304,-1.641,1.6666;6.0882,-2.6427,.2134;6.6768,-5.4606,3.2979; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 2942 GEPOL Volume 2168.0031 GEPOL Surface-area 1339.3356 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -853.23379858 1430.81473996 -2284.04853854 -3995.69905682 1711.65051827 -0.02434188 -1702.38409123 849.15029265 2.00480893 75.999968850164 75.999968850164 151.999937700328 -85.609426591598 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.8591 -523.1326 -283.4717 -281.8626 -280.7125 -280.0768 -279.8061 -279.8028 -279.7283 -279.5707 -279.4855 -279.3512 -279.3381 -279.2966 -279.0745 -279.0541 -279.0369 -278.9229 -278.9018 -278.8941 -33.7319 -31.1451 -26.1233 -25.5144 -25.0867 -24.9251 -23.9505 -23.2782 -22.9685 -22.1393 -21.6118 -21.4273 -21.1435 -20.0283 -19.1399 -18.6346 -17.9377 -17.8194 -17.4145 -17.2651 -16.6456 -16.5623 -16.2213 -15.7474 -15.5407 -15.1986 -15.0304 -14.6765 -14.4655 -14.3832 -14.3030 -13.9810 -13.8887 -13.6063 -13.2491 -13.0702 -13.0104 -12.7694 -12.7042 -12.4690 -12.2116 -12.1085 -11.9312 -11.6789 -11.4759 -11.4695 -11.3938 -10.9365 -10.9131 -10.8719 -10.8073 -10.6853 -10.3569 -10.2793 -10.2431 -8.6568 0.1761 2.5721 3.0419 3.1385 3.2516 3.5231 3.6407 3.8742 3.9027 4.1585 4.4206 4.4739 4.6063 4.7025 4.8612 4.9968 5.0409 5.1725 5.2694 5.3138 5.4927 5.5976 5.6827 5.8067 5.8818 5.9113 6.0475 6.1982 6.3425 6.3524 6.4893 6.6036 6.7032 6.7907 6.9185 7.0858 7.2238 7.4022 7.4959 7.5965 7.6261 7.8136 7.8959 7.9390 7.9847 8.1324 8.1882 8.2142 8.2794 8.4914 8.5658 8.7247 8.8534 8.9104 9.1186 9.3249 9.4041 9.5134 9.6443 9.7812 10.1259 10.2715 10.5524 10.5613 10.7402 10.9155 10.9983 11.0891 11.2312 11.3381 11.4984 11.5357 11.7309 11.8759 11.9473 12.0129 12.1362 12.3316 12.4201 12.4965 12.6374 12.8384 12.9264 12.9540 13.1982 13.2462 13.3966 13.4846 13.5414 13.7537 13.8681 13.9235 13.9929 14.0697 14.1171 14.2826 14.3807 14.4888 14.5707 14.6756 14.7446 14.8125 14.8568 14.9731 15.0071 15.0622 15.2311 15.3577 15.4525 15.5065 15.6013 15.6522 15.7973 15.8672 15.9884 16.0682 16.1198 16.2160 16.3259 16.4909 16.6280 16.7738 16.8313 16.9050 16.9538 17.1914 17.3212 17.4466 17.5885 17.7203 17.8643 18.0534 18.1589 18.3729 18.4589 18.5883 18.6844 18.8565 19.0080 19.0737 19.2875 19.3332 19.5520 19.6190 19.8149 19.9584 20.1327 20.4401 20.5134 20.7463 20.9515 20.9970 21.2547 21.2962 21.5476 21.6709 22.1440 22.1919 22.3196 22.3837 22.6308 22.6486 23.1803 23.2594 23.6964 23.8018 24.0388 24.2732 24.5012 24.6080 24.6790 24.7868 24.9386 25.1609 25.2945 25.4311 25.5379 25.7952 25.9104 26.0225 26.2157 26.2653 26.5391 26.6682 26.8117 27.1045 27.3517 27.4354 27.5706 27.6690 27.7159 27.9156 28.1976 28.2653 28.4547 28.6150 28.7597 28.9297 29.0476 29.1619 29.2351 29.2731 29.4793 29.5799 29.8235 29.8595 30.0647 30.2004 30.2826 30.4452 30.4698 30.5750 30.6141 30.9188 31.0324 31.2307 31.3867 31.4838 31.7776 31.9537 32.1813 32.3740 32.5273 32.6551 32.7264 32.7862 32.9081 33.0151 33.2966 33.4137 33.5173 33.6737 33.8156 33.8730 34.0540 34.2462 34.3738 34.5042 34.7042 34.7703 34.8640 35.0856 35.2295 35.3229 35.4151 35.6393 35.8216 35.8860 36.1442 36.2822 36.4285 36.5907 37.0968 37.2581 37.3982 37.5419 37.6927 37.7239 37.8882 38.0818 38.1812 38.3949 38.4972 38.7367 38.9632 39.0663 39.1537 39.3551 39.4307 39.7424 39.8483 40.0143 40.0748 40.2119 40.4818 40.5308 40.5582 40.7000 40.8653 40.9978 41.2071 41.3886 41.5162 41.5827 41.6919 41.7259 41.9147 42.0292 42.2260 42.2389 42.3028 42.4758 42.6300 42.7650 42.8024 42.8957 43.0224 43.1442 43.3127 43.4889 43.6610 43.7045 43.8125 43.9099 44.1499 44.2636 44.3186 44.5516 44.5843 44.7441 44.8080 45.0567 45.2392 45.3613 45.5274 45.6649 45.7862 45.8826 46.1058 46.1625 46.4420 46.6180 46.7708 46.8427 46.9830 47.0439 47.4217 47.4925 47.9009 48.1032 48.2175 48.3029 48.5791 48.8334 48.9366 49.0253 49.3497 49.6257 49.7606 49.9289 50.1682 50.4633 50.8895 51.0341 51.3802 51.5048 51.6779 51.7660 52.0141 52.1692 52.6658 53.1285 53.2835 53.5948 53.9093 54.4345 54.5456 54.7878 54.9421 55.4904 55.6246 56.2387 56.6160 57.0142 57.4328 57.5022 57.7622 57.9223 58.9112 59.1640 59.4941 59.6754 60.0045 60.1286 60.3392 60.6591 60.8764 61.0266 61.2301 61.5830 61.5893 61.9444 62.4312 62.5264 63.2850 63.3132 63.5065 63.7320 63.9573 64.1008 64.7572 65.0816 65.3635 65.7231 65.9672 66.4916 66.8153 67.0144 67.8072 68.5589 68.9109 69.1273 69.3914 69.6602 69.8909 70.2161 70.5007 70.5386 70.8331 71.0465 71.1644 71.2830 71.5367 71.6475 71.8426 72.0121 72.1009 72.2548 72.2978 72.4610 73.0081 73.1474 73.2818 73.6168 73.7489 74.0194 74.2861 74.4036 74.5927 74.8731 75.0114 75.2307 75.4655 75.5360 75.8183 75.9064 76.2618 76.5813 76.8500 76.9990 77.2640 77.3140 77.4755 77.5275 77.8559 78.0301 78.1551 78.2080 78.3980 78.4863 78.7524 78.8608 79.1714 79.3333 79.4829 79.6559 79.6739 79.7433 79.9911 80.0685 80.2131 80.4054 80.6184 80.7241 80.8829 80.9998 81.1479 81.2333 81.4035 81.4544 81.6755 81.8000 81.9275 82.1087 82.1218 82.2478 82.3682 82.4107 82.5716 82.7850 82.9421 83.0424 83.1545 83.4192 83.4759 83.6838 83.7648 83.9576 84.0317 84.1310 84.2335 84.3612 84.4190 84.6073 84.7682 84.9300 84.9970 85.1588 85.1998 85.3060 85.4735 85.6657 85.6886 85.7429 85.8472 86.1240 86.2257 86.4338 86.4970 86.7317 86.8392 86.9280 87.1027 87.1614 87.2039 87.4485 87.5704 87.9908 88.1068 88.2116 88.2446 88.5047 88.5850 88.7728 88.9530 88.9969 89.2166 89.3277 89.5882 89.7474 89.8397 90.0978 90.1773 90.3527 90.4683 90.5760 90.8486 90.9672 91.1086 91.2699 91.3768 91.4069 91.8105 91.9958 92.2264 92.2522 92.4254 92.5796 92.7902 92.9162 93.0248 93.1007 93.2039 93.2751 93.5628 93.6293 93.7605 94.0258 94.2253 94.4304 94.4635 94.5300 94.7276 94.7924 94.8421 95.1683 95.4861 95.6832 95.7119 95.9011 96.0057 96.2775 96.4894 96.6230 96.8626 96.9199 97.1027 97.4027 97.7145 97.7460 97.8382 98.0074 98.4327 98.6180 98.7129 98.8671 98.9420 99.0153 99.2592 99.3590 99.5637 99.6319 99.7739 99.8238 99.9561 100.1685 100.1890 100.6839 100.8328 100.9063 101.0758 101.3524 101.4587 101.6035 101.8163 102.1899 102.2640 102.5133 102.6355 102.6742 102.7685 103.1169 103.2976 103.4082 103.6428 103.6881 104.0397 104.1052 104.2570 104.3444 104.5343 104.7190 105.0296 105.1029 105.2183 105.5885 105.6770 105.7236 106.1871 106.3098 106.6228 106.7499 106.9611 107.3561 107.6059 107.6955 107.7925 107.9529 108.0617 108.2711 108.6018 108.6879 108.7233 109.0693 109.1818 109.3514 109.4014 109.5127 109.7839 109.9121 110.0028 110.3285 110.4263 110.5804 110.7894 110.8404 111.1328 111.1917 111.3138 111.4835 111.5976 111.7946 111.9213 112.1241 112.4119 112.5482 112.7013 112.7570 112.9741 113.0126 113.2248 113.4852 113.5575 113.6149 113.8976 113.9685 114.2713 114.3611 114.3921 114.5605 114.7277 114.9084 115.0529 115.2681 115.4476 115.5395 115.7293 115.8523 115.9138 116.1354 116.2731 116.4120 116.5278 116.7547 116.8244 116.9651 117.0254 117.1086 117.2801 117.4538 117.5534 117.7205 117.7950 117.8616 118.0297 118.2780 118.4233 118.7504 118.9463 119.1058 119.1376 119.4366 119.5680 119.9734 120.0569 120.4205 120.4372 120.6174 120.7188 120.9886 121.2858 121.4132 121.5510 121.6859 121.7480 121.9035 122.1256 122.2469 122.4456 122.5075 122.6468 122.7200 123.2363 123.4095 123.5485 123.7123 123.9831 124.0810 124.4758 124.7239 124.8478 125.2530 125.5480 125.6575 126.0564 126.7891 127.0406 127.1155 127.4160 127.5565 127.8048 128.0469 128.2309 128.5308 128.7389 128.8395 128.9983 129.1293 129.3895 129.5862 129.7995 130.0908 130.1376 130.3411 130.6070 130.9872 131.1572 131.4805 131.5416 131.8973 132.2009 132.4314 132.5786 132.7807 133.0738 133.2100 133.4055 133.6022 133.8360 134.0312 134.2533 134.4673 134.8076 134.9496 135.3276 135.3406 135.7501 135.8683 136.2415 136.6909 136.8849 137.0770 137.2437 137.5094 137.7565 138.0876 138.2890 138.4902 138.7091 139.0041 139.5541 139.7690 140.3057 140.6040 140.7509 140.7941 141.1476 141.4736 141.6093 141.6766 141.9768 142.1640 142.5971 142.7480 142.8548 143.0741 143.1415 143.3439 143.4397 143.8714 144.1353 144.6579 145.3519 145.4529 145.6170 145.9260 145.9650 146.3317 146.4841 146.8044 147.0210 147.2501 147.3579 147.7278 147.8182 147.8859 148.2424 148.8141 149.1229 149.2238 149.3304 149.4011 149.5597 149.5843 149.7304 149.9056 150.0877 150.5319 150.6944 150.8836 151.0349 151.2186 151.4132 151.6599 152.0860 152.2310 152.4724 152.7736 152.8500 153.0365 153.3060 153.4377 153.7237 153.8963 154.1167 154.4717 154.7559 155.0187 155.0551 155.2474 155.3582 155.8002 156.4767 156.6579 156.8970 157.0506 157.3057 157.5258 157.7132 158.2141 158.3945 158.5416 158.7263 159.2102 159.3073 159.4182 159.7100 160.3965 160.5028 160.7656 160.9683 160.9794 161.6099 162.2478 162.4536 162.8793 164.2355 166.1910 167.2243 167.4616 171.8732 172.1829 172.9356 175.7798 177.9554 178.2566 182.7841 186.0121 186.5511 187.5716 191.4836 193.1014 195.9874 198.9289 204.8056 206.6518 625.8816 629.9712 633.8067 634.5048 635.1942 636.4380 637.8319 639.8141 641.5012 642.3984 643.2120 644.1772 645.6057 646.1651 648.2524 648.6239 648.6730 651.7431 1198.5903 1209.7613 -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 36 37 38 39 40 41 42 43 44 45 46 47 O O C C C C C C 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 H H H H H H H H H H H H H -0.276532 -0.500209 0.114073 -0.197119 -0.118320 -0.161370 0.079325 -0.141814 -0.337046 -0.300292 -0.306835 -0.121314 -0.175588 0.029065 -0.261365 -0.168851 0.476533 0.009703 -0.471444 0.113146 0.044559 0.078185 0.074532 0.063353 0.069343 0.066816 0.068848 0.025166 0.102551 0.092759 0.083107 0.096219 0.096265 0.080534 0.087986 0.090438 0.089141 0.092186 0.082792 0.130110 0.116614 0.107647 0.108067 0.107237 0.118526 0.127920 0.130775 0.284580 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 O O C C C C C C 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 H H H H H H H H H H H H H 8.2765 8.5002 5.8859 6.1971 6.1183 6.1614 5.9207 6.1418 6.3370 6.3003 6.3068 6.1213 6.1756 5.9709 6.2614 6.1689 5.5235 5.9903 6.4714 5.8869 0.9554 0.9218 0.9255 0.9366 0.9307 0.9332 0.9312 0.9748 0.8974 0.9072 0.9169 0.9038 0.9037 0.9195 0.9120 0.9096 0.9109 0.9078 0.9172 0.8699 0.8834 0.8924 0.8919 0.8928 0.8815 0.8721 0.8692 0.7154 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2765 -0.5002 0.1141 -0.1971 -0.1183 -0.1614 0.0793 -0.1418 -0.3370 -0.3003 -0.3068 -0.1213 -0.1756 0.0291 -0.2614 -0.1689 0.4765 0.0097 -0.4714 0.1131 0.0446 0.0782 0.0745 0.0634 0.0693 0.0668 0.0688 0.0252 0.1026 0.0928 0.0831 0.0962 0.0963 0.0805 0.0880 0.0904 0.0891 0.0922 0.0828 0.1301 0.1166 0.1076 0.1081 0.1072 0.1185 0.1279 0.1308 0.2846 2.1207 2.0053 3.7663 3.8847 3.8618 3.8855 3.8105 3.9281 3.9591 3.9310 3.9276 3.8488 3.9110 3.6957 3.9227 3.7980 4.1320 3.9561 3.9006 3.5013 1.0155 1.0126 1.0020 1.0047 1.0118 1.0109 1.0123 1.0186 1.0010 1.0131 0.9989 1.0053 1.0037 1.0030 1.0048 1.0047 1.0025 1.0041 1.0027 0.9901 1.0227 0.9959 1.0342 0.9963 1.0314 0.9912 0.9884 0.9454 2.1207 2.0053 3.7663 3.8847 3.8618 3.8855 3.8105 3.9281 3.9591 3.9310 3.9276 3.8488 3.9110 3.6957 3.9227 3.7980 4.1320 3.9561 3.9006 3.5013 1.0155 1.0126 1.0020 1.0047 1.0118 1.0109 1.0123 1.0186 1.0010 1.0131 0.9989 1.0053 1.0037 1.0030 1.0048 1.0047 1.0025 1.0041 1.0027 0.9901 1.0227 0.9959 1.0342 0.9963 1.0314 0.9912 0.9884 0.9454 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1707 0.8846 1.8195 0.9342 0.9178 0.9185 1.0113 0.9127 1.0116 1.0086 0.9197 1.0159 1.0070 0.9466 1.0034 1.0135 0.9382 0.9341 1.0140 0.9309 1.0060 1.0196 0.9868 0.9991 1.0035 0.9868 0.9996 1.0019 0.9964 0.9990 0.9866 1.8437 0.9682 1.0723 0.9734 0.9401 1.6581 0.9832 0.9915 0.9825 1.1079 0.9885 1.2175 -0.1332 0.9746 0.9635 2.6612 0.9543 0 16 0 17 1 16 2 3 2 7 2 8 2 20 3 4 3 21 3 22 4 5 4 23 4 24 5 6 5 25 5 26 6 9 6 10 6 27 7 11 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 11 12 11 39 12 13 12 40 13 14 13 15 14 41 14 42 14 43 15 16 15 44 17 18 17 19 17 45 17 46 18 19 19 47 -0.019002599 -853.252801182527 -43.38424 41.90041 -1.48383 26.79857 -26.94777 -0.14921 -11.00563 11.05167 0.04604 1.49202 3.79242