PC-SPARTAN SEMIEMPIRICAL PROGRAM: Release 2.5 1.1' 4,4' CARBOCYANINE Geometry Optimization AM1 Number of basis functions: 133 Number of electrons: 134 Total molecular charge: 1 Multiplicity: 1 Point group: C1 Number of independent degrees of freedom: 150 No useable symmetry or symmetry intentionally disabled Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- H 1 0.5415634 0.8733644 -0.1574005 C 2 0.4535021 0.6667899 0.9221914 H 3 0.2570317 2.7466057 1.4456939 C 4 0.2881441 1.7079070 1.8117810 C 5 0.4026991 -0.9360121 2.7293810 C 6 0.1762803 1.4395318 3.2038760 C 7 0.5395980 -0.6591932 1.3849098 C 8 0.1560735 0.0890911 3.6721254 N 9 0.1081584 2.4900070 4.1148092 H 10 0.7314922 -1.4711845 0.6660421 C 11 -0.3245353 -1.4196704 5.6454014 H 12 0.5316928 -1.9711715 3.0861202 C 13 0.0992196 2.2389538 5.4565316 C 14 0.1025126 3.8715616 3.6097189 H 15 0.1151257 3.1250153 6.1223379 C 16 0.0453237 0.9546410 5.9531835 H 17 0.0286821 0.7962246 7.0423377 C 18 -0.0421248 -0.1710775 5.0782932 H 19 -0.1415810 -1.5075805 6.7339472 C 20 -0.8955593 -2.5144896 5.0109644 C 21 -2.6681548 -8.4167323 5.9903420 H 22 -2.1586626 -9.5064345 7.7778244 H 23 -1.2490702 -2.3978759 3.9691878 C 24 -1.0908837 -3.7329405 5.6624081 H 25 -0.6803903 -3.8081001 6.6838351 C 26 -1.7556494 -4.8376108 5.1292495 C 27 -2.0767023 -8.5531123 7.2299781 H 28 -2.3535450 -3.8768656 3.2473763 C 29 -2.3854176 -4.7952052 3.8498199 N 30 -3.1557949 -7.0566197 4.0304622 C 31 -1.8505550 -6.0893170 5.8567031 C 32 -3.0592818 -5.8848971 3.3424267 C 33 -2.5624242 -7.1875612 5.2858476 C 34 -1.2583067 -6.2816028 7.1258857 H 35 -3.5558606 -5.8554157 2.3520125 H 36 -3.2210077 -9.2612047 5.5487997 C 37 -3.8889550 -8.2014994 3.4687079 C 38 -1.3671712 -7.4821920 7.7993697 H 39 -0.6918707 -5.4619008 7.5957029 H 40 -0.8973330 -7.6077558 8.7878716 C 41 -2.8919315 -9.2445582 2.9569138 H 42 -4.5189543 -7.8604667 2.6392420 H 43 -4.5189543 -8.6488522 4.2460061 H 44 -2.2619320 -9.5855912 3.7863794 H 45 -2.2619325 -8.7972052 2.1796155 H 46 -3.4381888 -10.0975748 2.5383668 C 47 1.5439836 4.3560676 3.4325856 H 48 -0.4155454 4.5200909 4.3254295 H 49 -0.4155454 3.9055448 2.6444847 H 50 2.0620420 3.7075386 2.7168750 H 51 2.0620412 4.3220845 4.3978200 H 52 1.5397762 5.3854244 3.0562574 Hessian calculated using X forcefield Cycle no: 1 Heat of formation = 263.857 rmsG = .0066 rmsD = .0127 Cycle no: 2 Heat of formation = 270.889 rmsG = .0094 rmsD = .0127 Cycle no: 3 Heat of formation = 274.396 rmsG = .0103 rmsD = .0127 Cycle no: 4 Heat of formation = 262.005 rmsG = .0048 rmsD = .0127 Cycle no: 5 Heat of formation = 262.415 rmsG = .0047 rmsD = .0127 Cycle no: 6 Heat of formation = 259.356 rmsG = .0026 rmsD = .0127 Cycle no: 7 Heat of formation = 258.533 rmsG = .0017 rmsD = .0127 Cycle no: 8 Heat of formation = 258.043 rmsG = .0012 rmsD = .0127 Cycle no: 9 Heat of formation = 257.711 rmsG = .0008 rmsD = .0127 Cycle no: 10 Heat of formation = 257.476 rmsG = .0007 rmsD = .0127 Cycle no: 11 Heat of formation = 257.334 rmsG = .0006 rmsD = .0127 Cycle no: 12 Heat of formation = 257.221 rmsG = .0005 rmsD = .0127 Cycle no: 13 Heat of formation = 257.133 rmsG = .0005 rmsD = .0127 Cycle no: 14 Heat of formation = 257.055 rmsG = .0004 rmsD = .0127 Cycle no: 15 Heat of formation = 257.012 rmsG = .0004 rmsD = .0127 Cycle no: 16 Heat of formation = 256.970 rmsG = .0005 rmsD = .0043 Cycle no: 17 Heat of formation = 256.940 rmsG = .0003 rmsD = .0028 Cycle no: 18 Heat of formation = 256.924 rmsG = .0002 rmsD = .0021 Cycle no: 19 Heat of formation = 256.918 rmsG = .0001 rmsD = .0016 Cycle no: 20 Heat of formation = 256.915 rmsG = .0001 rmsD = .0016 Cycle no: 21 Heat of formation = 256.913 rmsG = .0001 rmsD = .0011 Cycle no: 22 Heat of formation = 256.912 rmsG = .0000 rmsD = .0017 Cycle no: 23 Heat of formation = 256.911 rmsG = .0000 rmsD = .0015 Cycle no: 24 Heat of formation = 256.910 rmsG = .0000 rmsD = .0010 Cycle no: 25 Heat of formation = 256.910 rmsG = .0000 rmsD = .0007 Cycle no: 26 Heat of formation = 256.910 rmsG = .0000 rmsD = .0005 Cycle no: 27 Heat of formation = 256.909 rmsG = .0000 rmsD = .0023 Cycle no: 28 Heat of formation = 256.909 rmsG = .0000 rmsD = .0002 Cycle no: 29 Heat of formation = 256.909 rmsG = .0000 rmsD = .0024 Cycle no: 30 Heat of formation = 256.909 rmsG = .0001 rmsD = .0005 Cycle no: 31 Heat of formation = 256.908 rmsG = .0000 rmsD = .0012 Cycle no: 32 Heat of formation = 256.908 rmsG = .0000 rmsD = .0005 Cycle no: 33 Heat of formation = 256.908 rmsG = .0000 rmsD = .0039 Cycle no: 34 Heat of formation = 256.907 rmsG = .0000 rmsD = .0014 Cycle no: 35 Heat of formation = 256.907 rmsG = .0000 rmsD = .0010 Cycle no: 36 Heat of formation = 256.907 rmsG = .0000 rmsD = .0020 Cycle no: 37 Heat of formation = 256.906 rmsG = .0000 rmsD = .0012 Cycle no: 38 Heat of formation = 256.906 rmsG = .0000 rmsD = .0006 Cycle no: 39 Heat of formation = 256.906 rmsG = .0000 rmsD = .0003 Cycle no: 40 Heat of formation = 256.906 rmsG = .0000 rmsD = .0003 Cycle no: 41 Heat of formation = 256.906 rmsG = .0000 rmsD = .0001 Cycle no: 42 Heat of formation = 256.906 rmsG = .0000 rmsD = .0004 Cycle no: 43 Heat of formation = 256.906 rmsG = .0000 rmsD = .0004 Cycle no: 44 Heat of formation = 256.906 rmsG = .0000 rmsD = .0003 Convergence on Energy - difference below .5000D-03 kcal/mol Cycle no: 45 Heat of formation = 256.906 rmsG = .0000 rmsD = .0001 1.1' 4,4' CARBOCYANINE Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- H 1 0.7445909 0.7513919 -0.1172765 C 2 0.6173710 0.5692865 0.9627487 H 3 0.3755275 2.6515231 1.4038376 C 4 0.3984398 1.6303584 1.8165299 C 5 0.5294705 -0.9782467 2.8071353 C 6 0.2328214 1.4116026 3.2134656 C 7 0.7116154 -0.7416806 1.4611034 C 8 0.2258516 0.0682176 3.7088834 N 9 0.0941517 2.4811998 4.1046418 H 10 0.9464309 -1.5694691 0.7742839 C 11 -0.3049572 -1.4248869 5.6821408 H 12 0.6662713 -1.9987444 3.2018643 C 13 0.0877673 2.2305386 5.4523458 C 14 0.0260889 3.8603775 3.6347853 H 15 0.0801186 3.1180697 6.1171592 C 16 0.0507835 0.9548969 5.9694768 H 17 0.0246599 0.8140502 7.0607007 C 18 -0.0110900 -0.1810677 5.1104356 H 19 -0.1528276 -1.5012021 6.7759968 C 20 -0.8559013 -2.5268072 5.0418998 C 21 -2.6344518 -8.4218356 6.0308308 H 22 -2.1142151 -9.5011220 7.8197471 H 23 -1.1773017 -2.4197413 3.9887177 C 24 -1.0680868 -3.7395251 5.6975266 H 25 -0.6884236 -3.8033741 6.7312346 C 26 -1.7180138 -4.8488747 5.1533806 C 27 -2.0374484 -8.5493657 7.2685616 H 28 -2.2641735 -3.9014438 3.2504547 C 29 -2.3219659 -4.8105465 3.8650832 N 30 -3.1605397 -7.0623180 4.0542911 C 31 -1.8274654 -6.1017115 5.8752052 C 32 -3.0089646 -5.8926810 3.3619757 C 33 -2.5481506 -7.1998881 5.3078444 C 34 -1.2253875 -6.2844758 7.1414390 H 35 -3.4862278 -5.8480962 2.3618986 H 36 -3.1712845 -9.2864600 5.6093769 C 37 -3.9256419 -8.1516448 3.4584834 C 38 -1.3270164 -7.4763682 7.8293362 H 39 -0.6522625 -5.4619016 7.5980374 H 40 -0.8510108 -7.5928561 8.8155689 C 41 -3.0852910 -9.2316912 2.7984531 H 42 -4.6192977 -7.7056926 2.6870887 H 43 -4.5729549 -8.6063944 4.2630827 H 44 -2.3855929 -9.7089799 3.5262907 H 45 -2.4862113 -8.8182178 1.9518267 H 46 -3.7736620 -10.0161635 2.3980808 C 47 1.3707695 4.4901973 3.3136885 H 48 -0.4831814 4.4716235 4.4362159 H 49 -0.6380753 3.8866970 2.7232124 H 50 1.9071369 3.9256510 2.5133039 H 51 2.0255424 4.5304029 4.2173023 H 52 1.1927885 5.5343622 2.9563342 Heat of Formation: 256.906 kcal/mol Closed shell molecular orbital coefficients mo: 1 2 3 4 5 eigenvalues: -44.49490 -44.32343 -41.06430 -40.83131 -40.30085 A A A A A 1 H 1 S -.03506 .00848 -.06758 .02956 -.06624 2 C 2 S -.14941 .03589 -.26007 .11190 -.24271 3 C 2 PX .00712 -.00173 .00530 -.00265 .00673 4 C 2 PY -.00107 .00074 .03338 -.00930 .00412 5 C 2 PZ -.05715 .01363 -.07103 .03015 -.06247 6 H 3 S -.06299 .01572 -.02518 .01893 -.06607 7 C 4 S -.21104 .05187 -.16442 .08610 -.23069 8 C 4 PX .00361 -.00092 -.01085 .00375 -.00579 9 C 4 PY .03723 -.00856 .09240 -.03480 .05879 10 C 4 PZ -.06186 .01527 .02477 -.00450 -.00475 11 C 5 S -.19018 .04024 -.31963 .10255 -.11072 12 C 5 PX .01044 -.00170 .00760 .00002 -.00967 13 C 5 PY -.06350 .01566 -.06656 .02580 -.04049 14 C 5 PZ -.00964 .00065 .02662 -.02011 .07010 15 C 6 S -.38526 .09421 -.02940 .03830 -.13860 16 C 6 PX .00436 -.00107 -.01775 .00658 -.01162 17 C 6 PY -.01463 .00567 .14868 -.03802 -.00041 18 C 6 PZ -.05795 .01410 .10007 -.03871 .07959 19 C 7 S -.14473 .03310 -.29936 .11525 -.20624 20 C 7 PX .01100 -.00242 .01738 -.00625 .00955 21 C 7 PY -.03777 .00938 -.05592 .02537 -.05824 22 C 7 PZ -.04001 .00862 -.06213 .01962 -.01865 23 C 8 S -.32313 .07202 -.25239 .06759 .00194 24 C 8 PX -.00003 .00052 -.01331 .00769 -.02182 25 C 8 PY -.05160 .01519 .06471 -.00922 -.02764 26 C 8 PZ -.00388 -.00072 .05512 -.03559 .11538 27 N 9 S -.46132 .11665 .41628 -.09655 -.01968 28 N 9 PX -.00858 .00215 .00154 .00054 -.00455 29 N 9 PY .05330 -.01240 .04269 -.01067 -.01114 30 N 9 PZ -.00952 .00221 .04090 -.01982 .05672 31 H 10 S -.03372 .00759 -.07950 .03048 -.05460 32 C 11 S -.12193 .00306 -.17348 -.03053 .30138 33 C 11 PX -.00461 .00546 .00676 .00527 -.01776 34 C 11 PY -.03306 .01709 .00511 .00922 -.00626 35 C 11 PZ .02971 -.00278 .04172 -.00034 -.04469 36 H 12 S -.05407 .00863 -.09834 .02473 -.00549 37 C 13 S -.29423 .07277 .23322 -.07319 .10832 38 C 13 PX -.00032 .00014 .00015 .00050 -.00291 39 C 13 PY .03929 -.00847 .03022 -.00031 -.04786 40 C 13 PZ .10368 -.02632 -.09679 .02122 .01231 41 C 14 S -.19425 .05008 .25389 -.05572 -.04729 42 C 14 PX -.01458 .00379 .02198 -.00456 -.00646 43 C 14 PY .07926 -.02015 -.07179 .01544 .01017 44 C 14 PZ -.02237 .00572 .03553 -.01053 .01035 45 H 15 S -.07481 .01869 .07393 -.02243 .02785 46 C 16 S -.22637 .05167 .03811 -.04107 .19613 47 C 16 PX -.00056 .00041 .00238 .00049 -.00483 48 C 16 PY -.01522 .00616 .07313 -.01148 -.02980 49 C 16 PZ .08123 -.01900 -.00997 .00806 -.03822 50 H 17 S -.05503 .01206 .00570 -.01197 .06227 51 C 18 S -.25782 .05069 -.15205 -.01050 .26290 52 C 18 PX -.00742 .00310 .00138 .00382 -.01555 53 C 18 PY -.04535 .01580 .05626 -.00416 -.02611 54 C 18 PZ .03475 -.00876 .03958 -.01933 .04368 55 H 19 S -.03590 -.00047 -.04937 -.01271 .09786 56 C 20 S -.07718 -.04303 -.17998 -.05576 .32205 57 C 20 PX -.00842 .00805 -.01168 .00257 .00918 58 C 20 PY -.01594 .02514 -.00942 .01619 -.00630 59 C 20 PZ -.00544 -.00551 -.01770 -.01390 .04777 60 C 21 S -.04555 -.21025 -.00362 -.20934 -.19318 61 C 21 PX -.00407 -.01823 -.00930 -.05658 -.02475 62 C 21 PY -.01496 -.06775 -.00053 -.03702 -.02979 63 C 21 PZ .00324 .01505 -.01760 -.08162 -.02530 64 H 22 S -.00743 -.03442 -.00810 -.07909 -.05303 65 H 23 S -.03347 -.01648 -.06962 -.01288 .10537 66 C 24 S -.05302 -.11017 -.14378 -.10538 .29562 67 C 24 PX .00303 .02190 .00343 .00883 -.01481 68 C 24 PY -.00228 .03565 -.01468 .02079 .02452 69 C 24 PZ .00988 .02029 .02362 .00420 -.05646 70 H 25 S -.01780 -.03626 -.04737 -.04437 .08907 71 C 26 S -.06964 -.25087 -.10970 -.11480 .25789 72 C 26 PX .00358 .02470 -.01379 -.02375 .01083 73 C 26 PY .00650 .05135 -.02110 .01238 .05693 74 C 26 PZ .00231 .01074 -.01194 -.05737 -.02005 75 C 27 S -.03184 -.14660 -.03238 -.30319 -.19530 76 C 27 PX .00033 .00191 -.00478 -.01688 -.00042 77 C 27 PY -.00967 -.04362 -.01166 -.08308 -.04176 78 C 27 PZ .00783 .03611 -.00052 .02948 .03040 79 H 28 S -.01716 -.05695 -.01871 .01289 .07034 80 C 29 S -.05878 -.22890 -.03629 .05749 .19761 81 C 29 PX .00035 .00971 -.01874 -.03646 .01991 82 C 29 PY .01431 .07121 -.01779 -.04613 -.00273 83 C 29 PZ -.01130 -.03984 -.02391 -.03600 .04509 84 N 30 S -.10274 -.47155 .14378 .39735 -.05199 85 N 30 PX -.00747 -.03215 -.00663 -.02145 .00656 86 N 30 PY -.00847 -.03461 -.00668 .01390 .04692 87 N 30 PZ -.00555 -.02458 -.01162 -.06316 -.02160 88 C 31 S -.07422 -.31490 -.07008 -.26092 .00712 89 C 31 PX .00569 .02851 -.01365 -.03159 .01071 90 C 31 PY .00321 .02605 -.01940 .03055 .09329 91 C 31 PZ .00885 .03685 -.01171 -.08221 -.04800 92 C 32 S -.06866 -.30235 .05519 .23965 .08785 93 C 32 PX -.00534 -.01977 -.01136 -.01509 .02659 94 C 32 PY .01204 .06156 -.03913 -.08510 .04376 95 C 32 PZ -.02106 -.09224 .00953 .04135 .01905 96 C 33 S -.08493 -.38437 .02562 -.06906 -.12608 97 C 33 PX .00173 .01066 -.02531 -.08271 .00377 98 C 33 PY -.00914 -.03603 -.01082 .00883 .05517 99 C 33 PZ .01035 .04825 -.04068 -.16523 -.03311 100 C 34 S -.04252 -.18257 -.06882 -.33701 -.09162 101 C 34 PX .00783 .03485 .00684 .04166 .01525 102 C 34 PY .00467 .02530 .00255 .06981 .06057 103 C 34 PZ .01133 .04726 .01084 .02711 -.01537 104 H 35 S -.01753 -.07770 .01862 .07625 .02189 105 H 36 S -.01365 -.06353 .00574 -.03784 -.05701 106 C 37 S -.04288 -.20104 .09255 .24355 -.06589 107 C 37 PX -.01166 -.05420 .02058 .05306 -.01400 108 C 37 PY -.01238 -.05693 .01881 .05735 -.00048 109 C 37 PZ -.00740 -.03426 .00844 .01414 -.01196 110 C 38 S -.03113 -.14033 -.04893 -.33409 -.16576 111 C 38 PX .00464 .02140 .00367 .03835 .02587 112 C 38 PY -.00286 -.01113 -.00753 -.01694 .01159 113 C 38 PZ .01095 .04903 .01254 .08572 .04090 114 H 39 S -.01257 -.05017 -.02495 -.09578 -.00972 115 H 40 S -.00721 -.03252 -.01311 -.08820 -.04373 116 C 41 S -.01825 -.08636 .04745 .12175 -.04195 117 C 41 PX .00244 .01162 -.00723 -.01958 .00535 118 C 41 PY -.00679 -.03181 .01490 .04016 -.00957 119 C 41 PZ -.00450 -.02114 .00881 .02007 -.00952 120 H 42 S -.01335 -.06241 .02976 .08284 -.01654 121 H 43 S -.01398 -.06559 .02832 .06780 -.02743 122 H 44 S -.00723 -.03407 .01616 .03748 -.01816 123 H 45 S -.00637 -.03005 .01620 .04282 -.01283 124 H 46 S -.00498 -.02370 .01414 .03636 -.01297 125 C 47 S -.08305 .02159 .12699 -.02705 -.03283 126 C 47 PX .02772 -.00718 -.03995 .00871 .00839 127 C 47 PY .02537 -.00651 -.02799 .00570 .00723 128 C 47 PZ -.00885 .00229 .01560 -.00410 .00089 129 H 48 S -.05996 .01547 .08472 -.01967 -.00992 130 H 49 S -.06359 .01635 .07257 -.01427 -.02284 131 H 50 S -.03282 .00847 .04023 -.00756 -.01574 132 H 51 S -.02902 .00753 .04445 -.00979 -.00950 133 H 52 S -.02269 .00592 .03773 -.00805 -.01022 mo: 6 7 8 9 10 eigenvalues: -39.27577 -36.81601 -35.22189 -34.44761 -34.22944 A A A A A 1 H 1 S .04519 .01174 .02042 .00449 .12526 2 C 2 S .15566 .03203 .06358 .01052 .34668 3 C 2 PX -.00486 -.00088 -.00437 .01592 .00631 4 C 2 PY .01040 .00844 .02512 -.11807 -.05030 5 C 2 PZ .03519 .00248 .01246 -.01906 .00857 6 H 3 S .06361 .03433 .01273 -.07680 .01812 7 C 4 S .17748 .04942 .09207 -.24660 .05985 8 C 4 PX .00258 .00097 -.00058 .01256 .02714 9 C 4 PY -.02114 .01358 -.02322 -.00699 -.06495 10 C 4 PZ .00704 -.00591 .01011 -.07600 -.14635 11 C 5 S -.01047 -.00822 -.11070 .25232 -.07340 12 C 5 PX .01076 -.00047 .00555 .01251 .03095 13 C 5 PY .00029 -.02380 .00027 -.00474 -.05522 14 C 5 PZ -.06169 -.00718 -.02116 -.06554 -.14685 15 C 6 S .09200 -.03959 .11906 -.31538 -.28993 16 C 6 PX .00620 .00285 -.00314 .00370 .00697 17 C 6 PY .07169 .05849 .02353 -.06241 .05369 18 C 6 PZ -.06394 -.04985 .01416 .03002 -.04982 19 C 7 S .09800 .01087 -.02722 .25998 .27530 20 C 7 PX -.00321 -.00007 .00199 -.00565 .00095 21 C 7 PY .03729 .00328 .02544 -.02573 .07356 22 C 7 PZ -.00789 -.00689 -.03048 .05580 -.06705 23 C 8 S -.14608 -.10224 -.06885 .01110 -.36145 24 C 8 PX .01504 -.00177 .00039 .01578 .00062 25 C 8 PY .03055 -.04167 .08471 -.12367 -.03115 26 C 8 PZ -.10373 -.02077 -.02420 -.00079 .00317 27 N 9 S .15460 .05244 .09218 -.10722 .00122 28 N 9 PX .00525 .00400 -.00406 -.00456 -.01209 29 N 9 PY .05972 .11728 -.13052 .13216 .05438 30 N 9 PZ -.06379 -.07955 .05650 .10103 .16978 31 H 10 S .02720 .00493 -.01033 .09205 .09954 32 C 11 S -.19192 .26007 -.15394 -.09220 .04395 33 C 11 PX -.01907 -.04431 -.01040 .02785 -.01964 34 C 11 PY -.08544 -.10469 -.04290 .06531 -.03814 35 C 11 PZ .03320 -.03837 .03319 .01151 .02771 36 H 12 S -.01435 .01730 -.04774 .08326 -.02432 37 C 13 S -.09659 -.18083 .16194 .12804 .33585 38 C 13 PX .00350 .00233 -.00145 -.00195 -.00615 39 C 13 PY .08921 .08854 -.03711 -.01020 -.03578 40 C 13 PZ -.04789 -.02135 -.02675 .04967 .03756 41 C 14 S .18769 .27241 -.29455 .21636 -.03138 42 C 14 PX .02229 .04412 -.06521 .05367 -.01239 43 C 14 PY -.03432 -.00252 -.05179 .06864 .00263 44 C 14 PZ -.00107 -.01134 .02268 .00996 .03732 45 H 15 S -.01783 -.04040 .03648 .06207 .12431 46 C 16 S -.26929 -.22044 .06052 .15119 .25957 47 C 16 PX .00383 -.00400 .00386 .00102 -.00219 48 C 16 PY .04284 -.04631 .08245 .02383 .10477 49 C 16 PZ .05652 .04845 -.01260 -.00703 .00819 50 H 17 S -.08211 -.05868 .01195 .05278 .09749 51 C 18 S -.34573 -.05865 -.14342 .05910 -.08442 52 C 18 PX .00124 -.02659 .00756 .01270 -.01854 53 C 18 PY -.01595 -.13127 .07499 .03806 .03151 54 C 18 PZ -.02091 .01444 .00535 .01395 .14605 55 H 19 S -.05813 .08262 -.04158 -.02934 .03139 56 C 20 S .02099 .38395 .00428 -.17513 .11039 57 C 20 PX -.03445 .02013 -.03026 -.00488 -.00494 58 C 20 PY -.09667 .00329 -.09086 .00092 -.02420 59 C 20 PZ .00072 .06371 .01090 -.03158 .02770 60 C 21 S -.18392 .09867 -.08964 -.21173 .17882 61 C 21 PX -.01378 -.00006 -.01342 -.01375 .00546 62 C 21 PY -.01862 -.01063 -.02053 -.00562 .01131 63 C 21 PZ -.01207 .00571 -.01479 -.02486 .00379 64 H 22 S -.04724 .02857 -.02363 -.05494 .03158 65 H 23 S .01076 .11436 -.00765 -.04692 .02550 66 C 24 S .20977 .23818 .19265 -.06812 .08474 67 C 24 PX -.04139 .03022 -.02342 -.01894 .00773 68 C 24 PY -.06238 .11105 -.04664 -.08041 .04520 69 C 24 PZ -.04333 -.02978 -.01625 .02375 -.01936 70 H 25 S .05838 .08084 .06698 -.01156 .02024 71 C 26 S .33977 -.08058 .16026 .08063 -.01939 72 C 26 PX -.00479 .05848 .04806 .00145 .00724 73 C 26 PY .01454 .10094 .04512 -.05614 .04395 74 C 26 PZ -.02031 .04379 .06442 .04389 -.01693 75 C 27 S -.16452 .08616 -.07415 -.15685 .08886 76 C 27 PX .00550 -.00697 .01183 .03387 -.03540 77 C 27 PY -.02554 .00268 -.00024 .01534 -.02114 78 C 27 PZ .02977 -.01584 .02206 .05310 -.05182 79 H 28 S .08139 -.04126 -.02002 -.01665 .00280 80 C 29 S .26282 -.19482 -.08198 -.02660 -.00838 81 C 29 PX .02204 .02670 .05162 .01355 .00495 82 C 29 PY -.01783 .06956 .06277 .00410 .01189 83 C 29 PZ .06181 -.00308 .05325 .02261 .00142 84 N 30 S -.14102 .04207 -.09523 -.06322 .02942 85 N 30 PX .02625 -.05526 -.06720 -.03221 .02322 86 N 30 PY .07845 -.12421 -.13366 -.03924 -.00049 87 N 30 PZ -.00377 -.02276 -.04999 -.04732 .05463 88 C 31 S .12951 -.13913 .07455 .17327 -.09505 89 C 31 PX .01540 .01232 .04801 .04480 -.03615 90 C 31 PY .09996 -.01269 .06920 .04332 -.02559 91 C 31 PZ -.04469 .03421 .04033 .05183 -.04860 92 C 32 S .09754 -.17499 -.19427 -.05659 -.02343 93 C 32 PX .04511 -.04254 -.02083 -.00595 .00293 94 C 32 PY .08019 -.05489 -.00402 .00112 -.00094 95 C 32 PZ .02687 -.04455 -.04630 -.01747 .00876 96 C 33 S -.09904 -.02641 -.11586 -.09836 .10888 97 C 33 PX .03289 -.03197 .01413 .03623 -.02578 98 C 33 PY .08528 -.08649 -.00351 .07247 -.05904 99 C 33 PZ .00074 .00022 .02329 .01139 -.00286 100 C 34 S .00010 -.03587 .10799 .21521 -.18009 101 C 34 PX .00169 .01074 .00011 -.00975 .00442 102 C 34 PY .05321 -.01230 .02437 .01213 .00803 103 C 34 PZ -.03566 .02975 -.01733 -.02745 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124 H 46 S .00600 -.00840 .03986 .01531 -.00454 125 C 47 S .01721 .00399 .00291 .01019 -.00930 126 C 47 PX .05061 .02293 .01325 .06361 -.06480 127 C 47 PY .08590 -.08251 .01847 .04271 -.00216 128 C 47 PZ .22148 -.00751 .04133 .20299 .06261 129 H 48 S .14632 -.07104 .02826 .10659 .03368 130 H 49 S -.16871 -.00362 -.02957 -.13899 -.04511 131 H 50 S -.13253 .03954 -.02354 -.09965 -.05762 132 H 51 S .16290 .00669 .03193 .15453 .00333 133 H 52 S .00951 -.05611 .00297 -.02106 -.01410 mo: 41 42 43 44 45 eigenvalues: -17.34715 -17.11164 -16.87252 -16.67487 -16.54391 A A A A A 1 H 1 S -.13255 -.03961 .14946 .11697 .04319 2 C 2 S -.07520 .00254 -.00228 .00575 .00771 3 C 2 PX -.01475 .02578 -.06893 -.03037 .09272 4 C 2 PY .00446 -.03491 -.02364 -.08508 -.06359 5 C 2 PZ .12295 .05249 -.21079 -.16542 -.04934 6 H 3 S .15869 .01250 .09370 .12851 .07613 7 C 4 S .08934 .01187 -.01629 -.02192 -.01306 8 C 4 PX .00975 .02219 -.11499 -.07680 .07050 9 C 4 PY .13791 .02193 .15786 .20559 .12939 10 C 4 PZ -.14799 .00443 -.00036 .00456 .02198 11 C 5 S -.06098 .01048 .04311 .04833 .03121 12 C 5 PX -.02864 .05516 -.15166 -.08971 .08490 13 C 5 PY .21155 .03250 .12640 .14571 .08255 14 C 5 PZ -.04720 .01532 -.05971 -.07583 -.01689 15 C 6 S -.07553 -.01620 .00988 .00644 -.00209 16 C 6 PX -.01368 .01828 -.11619 -.06626 .08826 17 C 6 PY .14233 .10757 .01853 .08196 .07847 18 C 6 PZ .13990 .01833 -.02100 .01877 .03021 19 C 7 S .09347 .00825 -.01367 -.01045 -.00609 20 C 7 PX -.00572 .02861 -.12056 -.10062 .05401 21 C 7 PY .00714 .07031 -.01900 .09350 .11042 22 C 7 PZ .02545 .02728 .04130 .09959 .08139 23 C 8 S .08489 .00836 -.00628 -.01601 -.00962 24 C 8 PX .00276 .07920 -.15492 -.06404 .12345 25 C 8 PY -.13500 -.06241 -.04303 -.04278 -.01228 26 C 8 PZ .06139 .08876 -.17134 -.09812 .01710 27 N 9 S .05903 -.00172 -.04279 -.04372 -.02112 28 N 9 PX .02929 -.04818 .03376 .02693 .00440 29 N 9 PY -.16291 -.03815 .00218 -.04419 -.00562 30 N 9 PZ -.03502 -.07891 -.04615 -.06059 -.06740 31 H 10 S .03558 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.03537 .12099 -.19354 -.06489 .06601 53 C 18 PY -.11193 .08595 -.02060 .11524 .16862 54 C 18 PZ -.12649 -.03462 .09067 .09732 .04247 55 H 19 S -.03264 .12715 .01411 .01022 .04179 56 C 20 S .02112 .02200 -.00173 .02610 .02507 57 C 20 PX -.00146 .00947 -.14073 -.00888 -.07225 58 C 20 PY -.04926 -.13257 -.05961 -.01680 .11739 59 C 20 PZ .05428 .08321 .01559 -.01137 .00068 60 C 21 S -.04711 .06576 .00232 .01707 .01269 61 C 21 PX .00890 -.09281 -.09969 .16931 -.06561 62 C 21 PY .08483 -.16130 -.03977 .06268 .09010 63 C 21 PZ -.04468 -.06155 -.03710 .04818 .10395 64 H 22 S .09409 -.08037 .06579 -.13717 -.06236 65 H 23 S -.05827 -.05824 -.00151 .03861 .04610 66 C 24 S -.01330 -.04747 .02476 -.03443 -.04472 67 C 24 PX -.00951 .01334 -.12068 .11994 -.14557 68 C 24 PY .06876 .10637 .06241 .04860 -.01150 69 C 24 PZ -.08116 -.14353 -.07841 .06433 .08974 70 H 25 S -.06027 -.14119 -.08191 .06786 .01051 71 C 26 S .03621 .02185 -.00462 -.01113 .00372 72 C 26 PX -.04556 .02535 -.08665 .07776 -.16565 73 C 26 PY .02353 -.08492 .08298 -.19024 .06513 74 C 26 PZ -.11400 .03031 .02943 -.02396 .14916 75 C 27 S .04552 -.04835 -.00971 .01060 .00139 76 C 27 PX .02007 .02969 -.03811 .08089 -.11331 77 C 27 PY -.06150 .07676 -.05651 .12143 .10448 78 C 27 PZ .08262 -.00682 .08320 -.14860 .00317 79 H 28 S -.14055 .06618 -.13327 .15641 .12642 80 C 29 S -.03206 -.01317 -.02391 .02178 .00396 81 C 29 PX .02822 .02961 -.10230 .11862 -.08668 82 C 29 PY -.09442 .07744 -.13640 .14022 .17624 83 C 29 PZ .14284 -.05910 .06542 -.09450 -.01858 84 N 30 S -.03774 .02723 -.02363 .03882 .00172 85 N 30 PX -.02637 .08864 .00288 .00314 .09619 86 N 30 PY -.03369 -.00635 -.04333 .02593 .07090 87 N 30 PZ -.00566 .17042 .02443 -.01966 -.04398 88 C 31 S -.04436 .06773 .01048 .00630 -.00284 89 C 31 PX .00166 .12126 -.07179 .14266 -.21008 90 C 31 PY -.03258 .13676 -.00344 .07352 .12144 91 C 31 PZ .02165 .07668 .11541 -.17705 .07887 92 C 32 S .04957 -.02775 .02510 -.03728 -.00288 93 C 32 PX -.02878 -.02858 .03911 -.02874 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.08011 -.18770 -.06926 .11501 .05624 115 H 40 S -.04196 -.02667 .00169 .01388 .03087 116 C 41 S .00277 -.01092 -.00261 .00173 .00531 117 C 41 PX .02810 -.08112 .04415 -.07300 -.11517 118 C 41 PY -.02643 .07256 .18362 -.26770 .20156 119 C 41 PZ .06053 -.30031 -.04773 -.00838 .23520 120 H 42 S -.04828 .20640 .02171 .01015 -.13125 121 H 43 S .03467 -.12080 -.09181 .10256 -.04792 122 H 44 S .05080 -.20815 -.06332 .04904 -.01138 123 H 45 S -.02863 .15781 .09683 -.10088 -.13276 124 H 46 S -.01429 .07728 -.11112 .18945 -.12457 125 C 47 S -.01068 .00102 -.00425 -.00730 -.00857 126 C 47 PX -.02831 .06633 -.05823 -.01961 .11017 127 C 47 PY .19213 .12955 -.17715 -.05415 .13034 128 C 47 PZ .22679 .04387 .22834 .13419 .00359 129 H 48 S .20686 .08281 .00234 .03264 .08301 130 H 49 S -.12344 -.00584 -.12932 -.06226 .02249 131 H 50 S -.20409 -.04640 -.08029 -.05957 -.00782 132 H 51 S .12654 .06343 .10739 .07188 .05646 133 H 52 S .08017 .07622 -.18392 -.07635 .07971 mo: 46 47 48 49 50 eigenvalues: -16.40331 -16.18308 -15.93848 -15.72303 -15.65854 A A A A A 1 H 1 S .05534 -.15313 -.11762 -.12431 .00427 2 C 2 S -.01991 -.02301 .00604 .00784 .00964 3 C 2 PX .15704 -.09852 -.10210 .05691 .06313 4 C 2 PY .05176 .05973 -.13457 -.14273 -.03009 5 C 2 PZ -.05861 .17337 .11534 .13986 .00463 6 H 3 S .06659 -.06046 .05989 .09951 .00840 7 C 4 S -.01238 .04040 .02639 .00711 -.00555 8 C 4 PX .14965 -.05403 -.09756 .03997 .04453 9 C 4 PY .09151 -.14719 .04670 .08955 .02204 10 C 4 PZ -.03733 -.08609 -.02643 -.03813 .02867 11 C 5 S -.01759 -.05291 .01011 .00327 .01386 12 C 5 PX .16761 -.06374 -.08456 .07415 .05961 13 C 5 PY .13705 -.06146 -.09208 -.10209 -.03149 14 C 5 PZ -.03416 .09112 .06004 .06965 .00392 15 C 6 S -.00257 -.03672 -.03352 .00875 .01462 16 C 6 PX .14762 -.08774 -.08901 -.02620 .01688 17 C 6 PY -.05403 -.02789 .07002 -.00205 .00797 18 C 6 PZ .05827 .02372 .02779 .10578 .00455 19 C 7 S .01022 .03049 .01051 .00662 -.00753 20 C 7 PX .15802 -.02300 -.10854 .04847 .05144 21 C 7 PY -.01732 -.09883 .13438 .19127 .05383 22 C 7 PZ .06904 -.14925 -.06052 -.02736 .02608 23 C 8 S .00155 .05116 .02726 -.01885 -.01627 24 C 8 PX .23457 -.05260 -.08375 .03897 .01691 25 C 8 PY .06668 -.03498 -.02840 .05020 .01061 26 C 8 PZ -.07557 .02773 .10642 .05804 .03218 27 N 9 S -.01161 .02077 -.00759 -.07047 -.02121 28 N 9 PX -.06667 -.05422 .01660 -.13344 -.04582 29 N 9 PY .07694 -.01218 -.03650 -.16479 -.05204 30 N 9 PZ -.07750 -.02273 -.02383 .06939 .04245 31 H 10 S .00883 .14987 -.06443 -.09332 -.04335 32 C 11 S .05314 .03161 .03545 -.01073 -.00303 33 C 11 PX .13324 .17437 -.04853 .05978 -.04406 34 C 11 PY .09200 .15581 -.20381 -.01196 -.02364 35 C 11 PZ -.00345 .27618 .26558 .00631 -.07625 36 H 12 S -.09133 .03776 .08765 .11962 .03352 37 C 13 S .01637 .01400 -.00898 -.00949 -.00936 38 C 13 PX .00835 -.01056 .02295 -.09299 -.06053 39 C 13 PY -.19655 -.14751 .17232 .05552 .02557 40 C 13 PZ .05563 .00607 .02858 -.05475 -.03524 41 C 14 S -.00935 .02604 -.01400 .03770 .01146 42 C 14 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.07365 63 C 21 PZ .04075 .14461 .04391 -.04381 .09553 64 H 22 S .01196 -.15388 .06770 -.00142 .07443 65 H 23 S .09317 .09468 .07193 .03918 -.08794 66 C 24 S .01734 -.03437 -.03561 .00020 .01576 67 C 24 PX .01299 .01635 -.13551 .07111 -.04726 68 C 24 PY -.10373 .14611 -.22126 -.02096 .00676 69 C 24 PZ -.11778 -.15134 -.13907 .05346 -.05723 70 H 25 S -.06478 -.10928 -.14591 .06502 -.06329 71 C 26 S -.02085 -.03213 .02490 -.00377 .01611 72 C 26 PX .14883 -.02753 .16321 .00436 -.00124 73 C 26 PY .03096 -.12046 .16448 -.03419 .05335 74 C 26 PZ .05837 .07377 .14229 -.03564 .00821 75 C 27 S -.00268 -.00012 -.00358 .00715 -.01807 76 C 27 PX -.00292 -.06720 -.01859 .02781 -.15431 77 C 27 PY -.05791 .16367 -.14025 .03641 -.11732 78 C 27 PZ -.06549 -.11046 -.07274 .05244 -.01790 79 H 28 S -.05852 .07175 -.04241 .01885 -.08128 80 C 29 S -.01151 -.01910 -.02302 .00210 .00716 81 C 29 PX -.06052 -.03111 -.10907 .03166 -.00024 82 C 29 PY -.15254 .04805 -.12387 .03128 -.11356 83 C 29 PZ -.10131 -.07830 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.05756 .03055 .13113 67 C 24 PX -.00638 .00286 -.02066 .00653 -.02628 68 C 24 PY -.02690 .05562 -.03053 .01964 .04255 69 C 24 PZ .00362 -.02110 .00362 -.02973 -.07869 70 H 25 S -.01729 -.01832 -.04717 .00348 -.00767 71 C 26 S -.01329 -.00040 -.03951 -.00672 -.03986 72 C 26 PX -.00496 -.01525 .00500 -.02480 -.05868 73 C 26 PY -.00740 -.02452 -.04598 -.01244 -.06383 74 C 26 PZ -.00841 -.02083 -.00663 -.02013 -.07939 75 C 27 S -.00631 .04023 .02318 .03036 .11814 76 C 27 PX -.00679 .03270 .01840 .02246 .06846 77 C 27 PY .00970 .01950 .00675 .02708 .10009 78 C 27 PZ -.01867 .04041 -.00747 .02665 .05086 79 H 28 S -.02132 .09859 -.03694 .08294 .21747 80 C 29 S .03828 -.09102 .08709 -.07731 -.16075 81 C 29 PX -.02775 .02658 -.06310 .02681 .01789 82 C 29 PY -.03123 .00053 -.05361 -.00388 -.06156 83 C 29 PZ -.02602 .05522 -.01355 .03898 .07658 84 N 30 S -.00461 .01250 .01750 .00333 .00746 85 N 30 PX -.01275 .00694 -.09712 .02239 .01217 86 N 30 PY .01613 -.03852 .04435 -.03909 -.09074 87 N 30 PZ 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.04525 15 C 6 S .05446 -.08174 -.00333 .08631 .06260 16 C 6 PX .00704 -.01369 .00122 .02313 .01896 17 C 6 PY .01392 .02984 -.01170 -.07909 -.09461 18 C 6 PZ -.09340 .14561 .01143 -.01533 -.13361 19 C 7 S -.02280 -.01465 .02721 .21848 .01869 20 C 7 PX -.01692 .02114 .00288 -.00746 -.01917 21 C 7 PY .06755 -.09199 -.01635 .06248 .11668 22 C 7 PZ .07027 -.06246 -.02490 -.02407 .01370 23 C 8 S .02285 -.00380 -.01598 -.08539 -.04915 24 C 8 PX -.00880 .01580 -.00155 -.06544 -.03434 25 C 8 PY .01108 .01590 -.01013 .01149 -.00739 26 C 8 PZ .10376 -.14207 -.02096 .19198 .17022 27 N 9 S .01112 -.02451 -.00317 .00131 .03877 28 N 9 PX .00207 -.00810 -.00050 -.01417 .01034 29 N 9 PY .01400 .01881 -.00214 .15463 -.04629 30 N 9 PZ .03682 -.03761 -.02054 -.13458 -.00223 31 H 10 S .11593 -.09727 -.04994 -.14426 .07938 32 C 11 S -.07592 .02915 .06879 .05649 .10989 33 C 11 PX .03064 -.02967 -.01016 .04477 -.02750 34 C 11 PY -.02023 .03704 -.00304 .08187 -.07349 35 C 11 PZ .05350 -.05097 .02476 .03013 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41 PY .01654 .01553 -.08316 .01589 -.03158 119 C 41 PZ -.09262 -.00161 -.00308 -.00191 -.01424 120 H 42 S -.02398 .00685 .02205 -.00721 .02277 121 H 43 S -.00330 .01256 -.00298 -.00799 .03431 122 H 44 S .13491 -.00804 .02039 .00242 .00658 123 H 45 S .00202 -.02197 .07896 -.01041 .00570 124 H 46 S -.09291 .01905 -.09496 .01772 -.05178 125 C 47 S -.00437 .00570 .00076 .05220 -.00590 126 C 47 PX -.01149 .00827 -.00019 -.11232 .01055 127 C 47 PY .01382 .00232 .00531 .28632 -.00866 128 C 47 PZ -.01877 .00414 .01249 .02673 .04689 129 H 48 S -.00214 .01278 .00068 .10713 -.01078 130 H 49 S -.01235 .01867 .00444 .12877 -.01729 131 H 50 S .00089 -.00255 .01028 .16653 .02622 132 H 51 S .02373 -.01226 -.01015 -.00704 -.03474 133 H 52 S -.01700 -.00391 -.00159 -.29747 .02701 mo: 106 107 108 109 110 eigenvalues: 1.80904 1.84893 1.90718 1.95381 1.98111 A A A A A 1 H 1 S .05660 -.04414 -.01341 .02818 .12429 2 C 2 S -.06628 -.02730 -.06405 .02017 .01061 3 C 2 PX -.00029 .00763 .00931 -.00321 -.02809 4 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C 16 S -.10734 .00081 .10019 .05008 -.12355 47 C 16 PX .02138 -.00658 -.00270 .00700 -.00310 48 C 16 PY .38699 -.07595 .00996 .12503 -.11569 49 C 16 PZ .03063 .02906 .01838 .00781 -.18039 50 H 17 S .10624 -.03174 -.09270 -.03041 .23472 51 C 18 S .03378 -.05424 -.07835 .07628 -.05073 52 C 18 PX .02286 .01424 .00791 -.01161 .00405 53 C 18 PY .36507 .03143 .00781 -.03354 -.03152 54 C 18 PZ .15525 -.01953 -.02196 .01861 -.00975 55 H 19 S -.13947 -.08489 .00553 -.01325 .03209 56 C 20 S .06006 -.10921 .02556 .05320 -.01582 57 C 20 PX .00207 -.01338 -.01301 .01798 .00060 58 C 20 PY .09367 -.05842 -.01594 .00166 -.02036 59 C 20 PZ -.01881 -.00705 -.02317 .05242 -.01471 60 C 21 S .01792 -.14782 .04430 -.01601 .00467 61 C 21 PX .01265 .05314 -.02503 .00709 -.00521 62 C 21 PY .00900 .07926 -.02085 .06362 .00147 63 C 21 PZ .01804 .04638 -.03220 -.04702 -.01567 64 H 22 S .02286 -.04515 -.01075 .01290 -.00485 65 H 23 S -.07110 .08712 -.03512 -.00017 .00765 66 C 24 S .02632 .05351 .00438 -.09513 .01430 67 C 24 PX .00744 -.04093 .02841 -.01100 .00914 68 C 24 PY .01671 -.01569 .01341 -.01179 .01221 69 C 24 PZ -.02235 -.07279 .06629 -.02648 .02632 70 H 25 S .00424 .01896 -.06805 .10378 -.03872 71 C 26 S .00337 .01497 -.01636 .07224 -.00848 72 C 26 PX -.00690 -.05170 .04378 -.01450 .01612 73 C 26 PY -.01394 -.12482 -.00843 .06405 -.01637 74 C 26 PZ .00418 -.01295 .09435 -.07588 .04141 75 C 27 S -.02436 .08616 -.01202 .08388 .00649 76 C 27 PX .00915 .01496 -.00887 .02797 -.00305 77 C 27 PY .00919 .03125 -.02404 .09122 -.00117 78 C 27 PZ .01079 .00414 .00065 -.00784 -.00287 79 H 28 S .04066 -.18518 -.05925 .14891 -.00344 80 C 29 S -.00057 .13506 .02773 -.08830 -.00660 81 C 29 PX -.01247 -.06059 .07482 -.07187 .04134 82 C 29 PY -.04157 .01539 .10208 -.13845 .04315 83 C 29 PZ .00553 -.13404 .07184 -.03630 .05091 84 N 30 S -.00390 .00578 .00389 -.02473 .00366 85 N 30 PX .00101 .09723 -.00675 -.02622 -.00054 86 N 30 PY -.01017 .14529 -.02891 .03015 .00361 87 N 30 PZ .00940 .05408 .00871 -.05116 .00147 88 C 31 S -.00252 .07596 -.05697 .12181 -.00705 89 C 31 PX .00549 .03285 -.02428 .02404 -.00318 90 C 31 PY -.01189 -.09930 .00063 -.07774 -.01454 91 C 31 PZ .01733 .13197 -.04744 .10561 .00593 92 C 32 S -.00523 -.08245 .06383 -.06681 .03198 93 C 32 PX -.01791 -.08485 .02867 .00166 .02059 94 C 32 PY -.02676 -.04481 .04093 -.00289 .04605 95 C 32 PZ -.01247 -.13031 .02365 .00243 .00263 96 C 33 S -.00679 -.02816 -.01039 -.03025 -.00680 97 C 33 PX .00157 -.03457 .02166 -.06748 .00112 98 C 33 PY .01185 -.11625 .03876 -.01338 .00561 99 C 33 PZ -.00525 .02746 .01322 -.12692 -.00431 100 C 34 S -.00588 -.15023 .06883 -.10443 .00145 101 C 34 PX .00485 -.01506 -.01769 .05272 -.00476 102 C 34 PY .00395 -.13651 -.01323 .01213 -.02045 103 C 34 PZ .00701 .07492 -.02231 .08763 .00634 104 H 35 S -.01019 -.05399 -.01749 .04032 -.01368 105 H 36 S .00371 .22475 -.07369 .04470 -.00926 106 C 37 S -.00181 .17744 -.03096 -.03021 -.00888 107 C 37 PX -.00144 -.08597 .02056 .03679 .01263 108 C 37 PY .00001 .05197 -.00938 .11084 .03756 109 C 37 PZ .00129 .03231 .01931 -.17470 -.05402 110 C 38 S .01607 -.06636 -.04178 .01152 -.02184 111 C 38 PX .00857 .04287 -.04062 .09255 -.00905 112 C 38 PY -.00340 .05597 -.05023 .10587 -.01009 113 C 38 PZ .01830 .03983 -.04031 .09597 -.01058 114 H 39 S -.00241 .18950 -.02210 .00568 .01616 115 H 40 S -.03359 .00753 .08056 -.11807 .02906 116 C 41 S .00095 -.09063 .02344 .00613 .00639 117 C 41 PX -.00114 .32248 -.07484 -.05512 -.02110 118 C 41 PY .00819 .16945 -.00255 -.29201 -.08455 119 C 41 PZ -.01069 .16364 -.09107 .40971 .10973 120 H 42 S .00067 -.14402 .04151 -.08556 -.02478 121 H 43 S -.00004 -.16315 .01904 .15480 .05085 122 H 44 S .00952 -.15822 .07994 -.32084 -.08649 123 H 45 S -.01027 -.03551 -.04090 .38660 .10489 124 H 46 S .00042 .40819 -.08868 -.08511 -.03333 125 C 47 S -.05927 -.01616 -.03832 .00462 -.02845 126 C 47 PX .08021 .04203 .13146 -.00639 .21983 127 C 47 PY -.21094 -.04327 -.00222 .08495 -.34581 128 C 47 PZ -.01793 .09845 .55291 .16744 -.04653 129 H 48 S -.08633 -.01174 .06581 .06063 -.13513 130 H 49 S -.08903 -.04358 -.18942 -.04460 -.03857 131 H 50 S -.10989 .03590 .31772 .14126 -.24401 132 H 51 S .01880 -.07948 -.43323 -.12088 -.04683 133 H 52 S .22887 .08197 .20301 -.02617 .31362 mo: 111 112 113 114 115 eigenvalues: 1.99736 2.05317 2.12318 2.17047 2.23492 A A A A A 1 H 1 S -.10481 -.01387 -.02287 .31150 .10181 2 C 2 S -.09331 -.05340 .13966 -.21572 -.07736 3 C 2 PX .02637 .01108 -.02033 -.01148 .00178 4 C 2 PY -.02547 -.03261 .08615 -.12080 -.09059 5 C 2 PZ -.20619 -.06729 .10605 .17314 .04422 6 H 3 S .17549 .04884 -.10771 .04787 .01332 7 C 4 S .00345 .02778 -.04985 -.03665 .03563 8 C 4 PX .03246 .01289 -.03108 .03901 .01430 9 C 4 PY -.24887 -.09405 .21337 -.11931 -.07037 10 C 4 PZ -.05208 -.02254 .07907 -.22810 -.05711 11 C 5 S .08426 .05311 -.13516 .17983 .06541 12 C 5 PX -.02525 -.00424 .01530 .00112 .00008 13 C 5 PY .19562 .06817 -.11141 -.10021 .00832 14 C 5 PZ -.06638 -.04453 .04767 .13477 -.05652 15 C 6 S -.00069 -.00907 .01721 -.01706 -.00768 16 C 6 PX .00778 .00099 -.00304 .02019 -.00474 17 C 6 PY -.03949 -.02059 -.01318 .20581 .07298 18 C 6 PZ -.05940 -.00315 .02493 -.18266 .01249 19 C 7 S -.01953 -.03867 .05797 .03100 -.05848 20 C 7 PX .01296 .00305 -.01061 .01610 .01626 21 C 7 PY .07347 .04716 -.07972 -.01818 -.00472 22 C 7 PZ -.11787 -.05363 .11108 -.09229 -.07506 23 C 8 S -.04725 -.02288 .02319 -.00192 .01321 24 C 8 PX -.03775 -.01194 .02926 -.01490 .00466 25 C 8 PY .04066 .02674 -.10628 .29152 .06973 26 C 8 PZ .17953 .06325 -.14489 -.06824 -.01931 27 N 9 S .00934 .00917 -.00335 -.04117 -.01996 28 N 9 PX .00506 .00046 .00261 -.00879 -.00554 29 N 9 PY -.04923 .01171 -.05663 .02525 .07136 30 N 9 PZ -.04184 -.05124 .11284 -.05807 -.04798 31 H 10 S -.00327 .03027 -.03279 -.08609 -.00322 32 C 11 S .11661 .10309 .01931 -.10845 .09185 33 C 11 PX .00187 -.02225 -.01299 -.01898 -.05794 34 C 11 PY .06605 -.05474 -.02811 .00977 -.24442 35 C 11 PZ -.09796 .07855 -.07693 -.08838 .23848 36 H 12 S .11385 .02833 -.00616 -.24222 -.01518 37 C 13 S .09028 .02994 -.04442 .03242 -.02807 38 C 13 PX -.00256 -.00018 -.00090 .00720 .00199 39 C 13 PY -.04335 .03920 -.06135 -.08368 .05027 40 C 13 PZ .05327 -.00170 .06649 -.15221 -.10423 41 C 14 S .00463 .00446 .00585 -.00902 -.01519 42 C 14 PX .01124 -.00721 .01269 .00431 -.00831 43 C 14 PY -.00106 .05942 -.12748 .03434 .07295 44 C 14 PZ .10267 .02684 -.03007 .04292 -.01123 45 H 15 S -.05467 -.03837 .02979 .09082 .03295 46 C 16 S .01256 .02838 -.08582 .12996 .05165 47 C 16 PX -.01260 -.00241 .00178 -.01757 .00681 48 C 16 PY -.18102 -.05892 .08568 -.05193 .07733 49 C 16 PZ .02552 -.09637 .12150 .32718 -.03335 50 H 17 S -.05191 .05952 -.03028 -.37521 .00855 51 C 18 S -.17000 -.05294 .09993 .07700 .11508 52 C 18 PX .01987 -.00328 .02158 .02365 -.03202 53 C 18 PY .04691 -.07785 .16862 -.02246 -.16922 54 C 18 PZ -.04621 -.03757 .03321 -.07808 .03137 55 H 19 S .00409 -.16068 .05971 .17586 -.28603 56 C 20 S -.03164 -.01688 -.10617 -.03597 .09445 57 C 20 PX -.04612 -.02280 .00798 .04596 -.06933 58 C 20 PY -.04120 -.14157 .07377 .07478 -.26137 59 C 20 PZ -.08025 .04488 -.04768 .02907 -.01165 60 C 21 S .03188 .06113 .01508 -.00698 .00730 61 C 21 PX -.00912 .06870 .16206 .03006 .11276 62 C 21 PY -.00156 .14577 .09854 .02316 .01033 63 C 21 PZ -.02742 .03308 .24255 .04243 .21099 64 H 22 S -.02805 -.05911 -.05599 .00930 -.00153 65 H 23 S -.05234 .06840 .04157 .06239 -.06687 66 C 24 S .06844 -.13261 .19481 .05569 -.11785 67 C 24 PX .03280 -.03933 -.02302 .02514 -.15106 68 C 24 PY .02687 -.03414 -.00343 .05546 -.30699 69 C 24 PZ .06931 -.05340 -.04806 .01360 -.04995 70 H 25 S -.12648 .15826 -.12166 -.06864 .17374 71 C 26 S -.05833 .11753 -.10556 .02977 -.19847 72 C 26 PX .05126 -.02388 -.03927 -.00823 -.01484 73 C 26 PY -.08591 -.03464 -.14698 .00433 -.03041 74 C 26 PZ .16942 -.02544 .02583 -.02213 -.02840 75 C 27 S -.00545 .04114 -.14666 -.02484 -.13560 76 C 27 PX -.00994 .05971 .02681 .00549 .03019 77 C 27 PY -.03379 .01478 -.13456 -.00489 -.07382 78 C 27 PZ .01116 .09962 .15000 .01369 .11115 79 H 28 S -.05814 -.21652 -.17787 -.03442 -.01067 80 C 29 S .01535 .11843 .08310 .01299 .00126 81 C 29 PX .15934 -.10561 .06490 -.02728 .07465 82 C 29 PY .18133 .02921 .16796 .00007 .07685 83 C 29 PZ .18208 -.23625 .00098 -.05554 .09693 84 N 30 S .01546 -.08533 -.02103 -.01316 .01648 85 N 30 PX .00895 .03196 .05346 .00795 -.02276 86 N 30 PY .00144 .07472 .02809 .01423 -.09735 87 N 30 PZ .02628 .00295 .08593 .00566 .04144 88 C 31 S -.06316 .04098 -.06788 .01084 -.04951 89 C 31 PX -.01498 .01748 -.02996 -.00570 -.08343 90 C 31 PY -.02822 -.11251 .04072 -.01405 .11188 91 C 31 PZ -.00804 .11604 -.08383 .00034 -.23208 92 C 32 S .12586 -.10205 .06005 -.02108 .08691 93 C 32 PX .06067 -.05248 .00036 -.00999 .02850 94 C 32 PY .14297 -.13473 .00595 -.02790 .00428 95 C 32 PZ .00326 .00105 -.00494 .00226 .05384 96 C 33 S -.01961 -.06827 -.01642 -.00660 .00937 97 C 33 PX .02461 -.05463 .01113 -.01514 .00951 98 C 33 PY .03224 .05467 -.03907 -.02109 -.07785 99 C 33 PZ .01911 -.14497 .04436 -.01445 .06809 100 C 34 S .04219 -.05475 .06791 -.00906 .16438 101 C 34 PX -.03404 -.02449 -.12107 -.01520 -.05120 102 C 34 PY -.08483 -.16200 -.20719 -.03149 .03214 103 C 34 PZ .00122 .07237 -.07222 -.00455 -.12512 104 H 35 S -.06243 .04246 -.04264 .01068 -.00664 105 H 36 S -.03705 .07443 .19219 .04380 .11655 106 C 37 S -.02335 -.04481 -.00010 .00055 -.00948 107 C 37 PX .03752 .14741 .07423 .01783 -.05324 108 C 37 PY .09787 .09917 .11273 .01783 -.02810 109 C 37 PZ -.12203 .14105 -.00150 .01339 -.08821 110 C 38 S -.08234 -.03850 -.01767 .00998 .03377 111 C 38 PX -.05156 .09197 -.03589 .00695 -.02942 112 C 38 PY -.07188 -.01145 -.17948 -.01934 -.08245 113 C 38 PZ -.04774 .18449 .06308 .02723 .00669 114 H 39 S .05120 .11720 .17649 .04343 -.09710 115 H 40 S .11963 -.16015 -.04103 -.03446 -.02638 116 C 41 S .02205 .03883 -.01155 -.00659 -.03105 117 C 41 PX -.07092 -.32562 -.13961 -.03114 .07350 118 C 41 PY -.19712 -.07669 -.07705 -.00524 .01346 119 C 41 PZ .23266 -.17658 .04249 -.00598 .07822 120 H 42 S -.05156 .12353 .00105 .00743 -.04945 121 H 43 S .12591 .03823 .05815 .00316 .01797 122 H 44 S -.17991 .21518 .02505 .02052 -.05671 123 H 45 S .23381 .03087 .12137 .01584 .03303 124 H 46 S -.10120 -.29589 -.09570 -.01585 .08647 125 C 47 S -.01178 -.01208 .02440 -.00277 .00648 126 C 47 PX -.04356 .03396 -.06398 .00398 .04200 127 C 47 PY -.02767 -.07818 .13234 -.02724 -.04800 128 C 47 PZ -.16328 -.04120 .04399 -.04524 .00211 129 H 48 S -.04707 -.03993 .06395 -.03168 -.01896 130 H 49 S .05711 .00805 -.01055 .02839 -.00293 131 H 50 S -.09116 -.06494 .09336 -.03906 -.03919 132 H 51 S .14497 .02227 -.01884 .02995 -.02488 133 H 52 S -.02052 .06277 -.11422 .01128 .03685 mo: 116 117 118 119 120 eigenvalues: 2.26716 2.33127 2.33543 2.37825 2.47723 A A A A A 1 H 1 S -.07698 .00279 -.03854 -.00783 -.11781 2 C 2 S -.00826 .00643 -.02057 -.00415 .12677 3 C 2 PX .01501 -.00578 .01245 .00303 -.00745 4 C 2 PY 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.03862 26 C 8 PZ .06594 -.03394 -.02677 .01096 -.00663 27 N 9 S .02085 -.01947 -.02076 .01911 -.00132 28 N 9 PX -.00674 .00074 -.00086 .00282 .00004 29 N 9 PY -.04726 .10202 .13059 -.11826 -.02122 30 N 9 PZ .27965 -.21430 -.22298 .15387 .02993 31 H 10 S .01762 .00750 .01250 -.02964 .00831 32 C 11 S -.02237 -.00181 .04989 -.14842 .02976 33 C 11 PX -.04267 .02296 .00903 .06731 -.04383 34 C 11 PY .01917 .05271 .07241 .07462 -.17536 35 C 11 PZ -.27813 .02193 -.09680 .24151 .07586 36 H 12 S .00540 .00900 .02159 -.01865 -.01457 37 C 13 S -.07461 .06937 .08061 -.05505 -.02385 38 C 13 PX .00115 .00024 .00087 -.00166 -.00018 39 C 13 PY -.05801 -.00803 -.03651 .05038 .02005 40 C 13 PZ .25161 -.20808 -.22037 .16968 .01646 41 C 14 S .03858 -.04705 -.05550 .04563 .00856 42 C 14 PX .00928 -.00776 -.00803 .00566 .00091 43 C 14 PY -.11768 .12919 .14798 -.11601 -.02302 44 C 14 PZ -.05209 .01820 .01066 .00136 .00031 45 H 15 S -.02651 .04491 .05689 -.05707 -.00361 46 C 16 S -.08416 .01674 -.01064 .05299 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-.00439 -.09078 .06781 68 C 24 PY -.08073 .14540 -.02640 .12101 .07238 69 C 24 PZ .05708 -.19638 .01712 -.34413 .10888 70 H 25 S .06992 .21059 -.00810 .20291 -.18533 71 C 26 S .02555 .02639 .01540 -.05650 .11477 72 C 26 PX .04379 .06997 .00871 .00160 -.07792 73 C 26 PY .09563 -.03159 -.02655 -.21363 -.05553 74 C 26 PZ .01612 .17947 .03584 .17645 -.12187 75 C 27 S .00802 .00294 .10869 .10167 .05638 76 C 27 PX -.02121 -.21089 .19545 .05549 -.03289 77 C 27 PY -.15951 -.23732 .08295 .06877 -.11082 78 C 27 PZ .07671 -.22814 .31209 .05542 .01834 79 H 28 S -.02580 -.05929 -.03483 -.06015 -.12099 80 C 29 S .08392 .13286 .02819 .07486 -.00956 81 C 29 PX -.06197 .00018 .00068 .07860 -.07317 82 C 29 PY -.09021 -.02880 .01942 .08537 .09516 83 C 29 PZ -.05376 .02140 -.01294 .09168 -.23092 84 N 30 S -.00338 .00132 -.00191 .01082 -.03698 85 N 30 PX .10651 .08596 .00763 .01163 -.09864 86 N 30 PY -.01509 -.04952 -.04256 -.02367 -.40278 87 N 30 PZ .21556 .20109 .05189 .04102 .14030 88 C 31 S .00858 -.04673 -.10341 -.15787 -.08821 89 C 31 PX -.06056 -.06763 -.05371 -.04985 .09483 90 C 31 PY -.03001 -.11714 -.02569 -.08144 .05541 91 C 31 PZ -.09209 -.04500 -.08124 -.03599 .14485 92 C 32 S -.01064 .02306 .01956 .04833 .11542 93 C 32 PX -.09597 -.08271 -.01256 .00125 -.00699 94 C 32 PY -.16942 -.15019 -.04911 .01088 -.30376 95 C 32 PZ -.04798 -.03581 .01606 -.00538 .24829 96 C 33 S -.12052 -.16375 -.00128 -.01212 -.05057 97 C 33 PX .05224 .06122 .02330 .03675 .13338 98 C 33 PY -.04922 .02433 -.00585 .02686 .28932 99 C 33 PZ .13142 .09645 .04582 .04967 .03367 100 C 34 S -.03028 .09651 -.15313 -.03494 -.08988 101 C 34 PX .03603 .07309 -.09382 -.06658 .00083 102 C 34 PY .21152 .16592 .17214 .10684 .00974 103 C 34 PZ -.08975 .01365 -.30307 -.20440 -.00580 104 H 35 S -.04078 -.04729 -.00339 -.02691 .08165 105 H 36 S .02675 .11143 -.11149 -.06564 -.03576 106 C 37 S .03688 .02726 -.00513 -.00018 -.08515 107 C 37 PX .03790 .01050 .00175 -.00126 -.12489 108 C 37 PY .11675 .09224 .00835 .00842 -.09173 109 C 37 PZ -.01416 -.03187 -.01895 -.01396 -.17122 110 C 38 S .10426 .19130 .00933 .04795 .03788 111 C 38 PX -.04549 -.09668 .14593 .11223 -.01626 112 C 38 PY .11315 -.17579 .45983 .21508 .04339 113 C 38 PZ -.16927 -.05331 -.06287 .05400 -.06283 114 H 39 S -.09270 -.19644 .12479 .03531 .06871 115 H 40 S .07130 -.07146 .02551 -.08581 .02542 116 C 41 S .01951 .02574 -.00789 -.00192 -.00584 117 C 41 PX -.03481 -.01430 -.00665 -.00211 .05762 118 C 41 PY -.02956 -.02555 -.00049 -.00162 .01467 119 C 41 PZ .01865 .02153 .00986 .00687 .05464 120 H 42 S -.03855 -.04480 -.00690 -.00672 -.05819 121 H 43 S .03009 .01975 .02029 .01048 .04808 122 H 44 S -.01414 -.03146 .00787 .00058 -.04059 123 H 45 S .01925 .00833 .01245 .00616 .00625 124 H 46 S -.03445 -.02736 .00415 .00115 .04363 125 C 47 S .00113 -.00554 -.00749 .00632 .00168 126 C 47 PX -.01198 .01775 .02084 -.01689 -.00311 127 C 47 PY .04223 -.04357 -.04824 .03593 .00705 128 C 47 PZ .02518 -.01212 -.00978 .00395 .00075 129 H 48 S .04782 -.03202 -.03087 .01888 .00333 130 H 49 S -.03838 .02635 .02651 -.01705 -.00372 131 H 50 S .03069 -.02374 -.02368 .01592 .00241 132 H 51 S -.01063 .00348 .00212 .00047 -.00034 133 H 52 S -.02200 .02832 .03266 -.02517 -.00509 mo: 131 132 133 eigenvalues: 3.10540 3.13360 3.27867 A A A 1 H 1 S -.12668 .03548 -.00004 2 C 2 S -.12438 .02352 .00013 3 C 2 PX .04263 -.01175 .00000 4 C 2 PY -.01374 .00962 -.00005 5 C 2 PZ -.29963 .07519 .00004 6 H 3 S .12303 -.02102 -.00089 7 C 4 S .11391 -.03919 .00087 8 C 4 PX .02011 -.00317 -.00021 9 C 4 PY -.29699 .06515 .00089 10 C 4 PZ .03042 -.01544 .00047 11 C 5 S -.12146 .04549 -.00176 12 C 5 PX .01950 -.00732 .00052 13 C 5 PY -.24082 .05144 -.00055 14 C 5 PZ .10076 -.02600 -.00270 15 C 6 S .01078 -.02376 .00216 16 C 6 PX -.04554 .01432 .00012 17 C 6 PY .30727 -.05324 -.00354 18 C 6 PZ .23026 -.09306 .00278 19 C 7 S .08216 -.02032 -.00077 20 C 7 PX -.06526 .01768 -.00009 21 C 7 PY .22077 -.04487 .00063 22 C 7 PZ .22107 -.06526 -.00001 23 C 8 S .07940 .01941 -.00001 24 C 8 PX .04850 -.01702 -.00075 25 C 8 PY .02621 .03488 -.00779 26 C 8 PZ -.26270 .08553 .00088 27 N 9 S -.03006 .00471 -.00026 28 N 9 PX -.02457 .00797 -.00014 29 N 9 PY .22965 -.09467 .00371 30 N 9 PZ .22406 -.05282 -.00313 31 H 10 S .16987 -.04155 .00077 32 C 11 S .06497 .06825 .01570 33 C 11 PX -.00801 -.11162 -.00479 34 C 11 PY -.05540 -.36779 .00333 35 C 11 PZ .08517 .05041 -.02962 36 H 12 S -.09969 .01382 .00188 37 C 13 S -.02363 -.02520 .00250 38 C 13 PX .00434 -.00143 .00013 39 C 13 PY -.16671 .08314 -.00388 40 C 13 PZ .11229 -.04251 -.00297 41 C 14 S -.03902 .02002 -.00126 42 C 14 PX .00201 -.00004 -.00010 43 C 14 PY .05549 -.03791 .00297 44 C 14 PZ -.11267 .03875 -.00043 45 H 15 S .04879 -.01133 .00154 46 C 16 S -.06325 .00761 -.00399 47 C 16 PX -.00744 .00831 -.00077 48 C 16 PY -.08878 .11289 .00032 49 C 16 PZ .04031 -.03588 .00750 50 H 17 S .00499 .03450 -.00261 51 C 18 S .07549 .10433 -.00679 52 C 18 PX .01187 -.03095 .00447 53 C 18 PY .01580 -.13189 .01924 54 C 18 PZ -.10181 .16666 .00067 55 H 19 S -.10585 -.08581 .01206 56 C 20 S -.03537 -.20201 .02064 57 C 20 PX -.02242 -.11326 -.01803 58 C 20 PY .02436 .00008 -.06027 59 C 20 PZ -.11749 -.36188 .01334 60 C 21 S -.00966 -.02298 -.12376 61 C 21 PX .00563 .01713 -.16697 62 C 21 PY -.01453 -.02709 -.18964 63 C 21 PZ .02130 .05235 -.18369 64 H 22 S -.00005 -.00896 .14398 65 H 23 S -.05661 -.12953 -.00219 66 C 24 S .01045 .01869 -.02928 67 C 24 PX .05484 .18650 .01332 68 C 24 PY .11812 .38539 -.03565 69 C 24 PZ .03451 .11594 .06710 70 H 25 S -.03687 -.12054 -.03731 71 C 26 S .03493 .12805 -.05378 72 C 26 PX .04743 .15012 .02016 73 C 26 PY .05543 .18322 .11840 74 C 26 PZ .05599 .17596 -.05191 75 C 27 S .00183 .00572 .13503 76 C 27 PX .01008 .02242 -.00858 77 C 27 PY .00861 .01009 .26234 78 C 27 PZ .01306 .03585 -.20874 79 H 28 S .02422 .05623 .00485 80 C 29 S .01575 .05475 .05150 81 C 29 PX -.00144 -.01277 -.04498 82 C 29 PY -.03821 -.11331 -.07945 83 C 29 PZ .02785 .06457 -.02908 84 N 30 S .00391 .00789 .03255 85 N 30 PX .02437 .06595 .12126 86 N 30 PY .05810 .14264 -.04213 87 N 30 PZ -.00053 .01065 .26414 88 C 31 S .00424 .00918 -.08508 89 C 31 PX -.03372 -.09752 .00165 90 C 31 PY -.03165 -.09727 .23146 91 C 31 PZ -.04191 -.11813 -.16502 92 C 32 S -.02463 -.06837 .01744 93 C 32 PX -.01305 -.04323 -.08330 94 C 32 PY .01995 .02968 -.15118 95 C 32 PZ -.04388 -.11400 -.03578 96 C 33 S -.01062 -.04082 .00340 97 C 33 PX -.01955 -.05093 .16767 98 C 33 PY -.05105 -.13224 -.02732 99 C 33 PZ .00096 .00189 .33508 100 C 34 S .00344 .00870 .13162 101 C 34 PX -.00885 -.02296 -.15194 102 C 34 PY .02716 .08490 -.22990 103 C 34 PZ -.03568 -.10243 -.11541 104 H 35 S -.01484 -.03781 -.04180 105 H 36 S .00536 .01818 -.12529 106 C 37 S .01590 .04127 .03685 107 C 37 PX .02182 .05560 .02826 108 C 37 PY .02375 .06454 .10482 109 C 37 PZ .02397 .05841 -.02776 110 C 38 S .01085 .03803 -.08953 111 C 38 PX .01222 .02995 .14959 112 C 38 PY .02886 .08004 -.06274 113 C 38 PZ .00145 -.00365 .32919 114 H 39 S .00129 .00147 .12298 115 H 40 S -.00947 -.02496 -.20179 116 C 41 S .00204 .00583 .00969 117 C 41 PX -.01094 -.02794 -.02358 118 C 41 PY -.00420 -.01142 -.01937 119 C 41 PZ -.00627 -.01442 .01914 120 H 42 S .00499 .00996 -.04049 121 H 43 S -.00448 -.00993 .03187 122 H 44 S .00490 .01102 -.00633 123 H 45 S .00068 .00230 .01716 124 H 46 S -.00834 -.02140 -.01729 125 C 47 S -.00997 .00490 -.00017 126 C 47 PX .02228 -.00985 .00039 127 C 47 PY -.01098 .00928 -.00076 128 C 47 PZ .03576 -.01142 .00003 129 H 48 S .04706 -.01369 -.00021 130 H 49 S -.03886 .00989 .00033 131 H 50 S .00896 -.00155 -.00023 132 H 51 S -.02238 .00693 -.00005 133 H 52 S .02045 -.01085 .00053 Reason for exit: Normal completion Clock Time: 000:02:04 PC-SPARTAN PROPERTIES PACKAGE: Release 2.5 Mulliken and electrostatic fit charges (electrons) atom Mulliken electro fit ---- ----------- ----------- H 1 .156719 .110889 C 2 -.056027 .017559 H 3 .154364 .142259 C 4 -.174574 -.240370 C 5 -.077919 -.006771 C 6 .090562 .255113 C 7 -.147692 -.159382 C 8 -.111353 -.187563 N 9 -.141355 -.181542 H 10 .154860 .120710 C 11 -.296962 -.481455 H 12 .152314 .109075 C 13 .044087 .134682 C 14 -.044089 .052188 H 15 .179216 .136299 C 16 -.244079 -.326011 H 17 .174082 .153040 C 18 .166176 .341638 H 19 .149376 .174867 C 20 .069259 .267484 C 21 -.174823 -.229700 H 22 .156449 .107025 H 23 .122282 .069665 C 24 -.297377 -.454776 H 25 .144321 .164732 C 26 .166357 .301665 C 27 -.057675 .011042 H 28 .159690 .148456 C 29 -.266539 -.353178 N 30 -.143437 -.169407 C 31 -.102861 -.127834 C 32 .052342 .139758 C 33 .084791 .219242 C 34 -.069069 -.037913 H 35 .173597 .133794 H 36 .152193 .143191 C 37 -.043320 .030246 C 38 -.142758 -.138493 H 39 .151746 .110603 H 40 .156982 .124703 C 41 -.241388 -.158384 H 42 .110941 .074976 H 43 .118464 .074908 H 44 .097355 .064660 H 45 .094113 .064827 H 46 .108686 .072097 C 47 -.241982 -.181661 H 48 .113879 .075318 H 49 .117415 .067226 H 50 .096351 .073621 H 51 .096592 .069727 H 52 .109720 .077156 Clock Time: 000:01:29 PC-SPARTAN GRAPHICS PROGRAM: Release 2.5 Graphics requests: surface=homo pending surface=lumo pending Surface Type Property S.mo P.mo Resolution Value Size 1 MO 67 0.500 0.032 2.000 2 MO 68 0.500 0.032 2.000 Clock Time: 000:00:14