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【求助】IR Inten怎么都是零呢
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做频率分析的时候，为什么输出的结果中IR Inten全部都是零啊，这是其中一部分 Frequencies -- 2011.1053 2011.1055 2011.1165 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 2.4016 2.4016 2.4017 IR Inten -- 0.0000 0.0000 0.0000 高手帮看看解决一下哦  输入文件在下面  %chk=E:\ # opt=maxcycle=200 freq oniom(b3lyp/genecp:uff) 1-2-3 0 2 0 2 0 2 Si-Si3 -1 5.30156857 -1.06671702 3.74788268 L Si-Si3 -1 -3.98688976 -3.68644240 6.20492525 L Si-Si3 -1 -4.05526169 -3.66690164 -6.16467238 L Si-Si3 -1 5.25983633 -1.05478982 -3.80219373 L Si-Si3 -1 2.46044591 -2.05947213 4.40762895 L Si-Si3 -1 -4.52169299 -0.71999838 5.56695651 L Si-Si3 -1 -4.58292774 -0.70249728 -5.51146148 L Si-Si3 -1 2.41157671 -2.04550520 -4.43362606 L Si-Si3 0 -0.42465278 -1.10633609 3.67259565 H Si-Si3 -1 -0.39452651 -1.10632829 -3.77712166 L Si-Si3 -1 -1.95768508 -3.82544421 3.71194828 L Si-Si3 -1 -1.99862489 -3.81374358 -3.69473077 L Si-Si3 -1 6.62324283 1.62489581 -4.45720774 L Si-Si3 -1 0.03649883 -6.13377065 4.42069058 L Si-Si3 -1 -2.16041879 3.39094104 5.55429944 L Si-Si3 -1 -2.22158606 3.40842289 -5.51191927 L Si-Si3 -1 -0.01243785 -6.11978449 -4.43276376 L Si-Si3 -1 6.67217971 1.61090970 4.39624757 L Si-Si3 -1 6.14419750 4.59344621 -3.86136024 L Si-Si3 -1 2.85746518 -5.09647142 3.81822697 L Si-Si3 -1 -1.67486776 0.42053133 6.13543253 L Si-Si3 -1 -1.74254072 0.43987249 -6.10776677 L Si-Si3 -1 2.81503513 -5.08434430 -3.85824703 L Si-Si3 -1 6.18662778 4.58131914 3.81511472 L Si-Si3 -1 -0.77717734 6.04831821 -1.58616738 L Si-Si3 -1 -4.06789290 -3.64665235 1.62415957 L Si-Si3 -1 -4.08562077 -3.64158543 -1.58318773 L Si-Si3 -1 -0.75944855 6.04325160 1.62117967 L Si-Si3 -1 2.02277147 7.09753143 -2.41460039 L Si-Si3 0 -4.43748023 -0.58354582 2.35820523 H Si-Si3 -1 -4.55265289 -0.68237620 -2.39054500 L Si-Si3 -1 2.04950485 7.08989096 2.42192083 L Si-Si3 -1 4.92518432 6.16558552 -1.56400027 L Si-Si3 -1 -6.76303315 1.37992147 1.59349598 L Si-Si3 -1 4.82212671 -5.39318312 1.51876076 L Si-Si3 -1 -6.78016981 1.38481930 -1.50685312 L Si-Si3 -1 4.80499008 -5.38828521 -1.58158835 L Si-Si3 -1 4.94232094 6.16068767 1.53634884 L Si-Si3 -1 -5.08164487 3.99812129 1.57373891 L Si-Si3 -1 6.50351473 -2.77498333 1.49900271 L Si-Si3 -1 -5.09862033 4.00297293 -1.49741083 L Si-Si3 -1 6.48653930 -2.77013169 -1.57214703 L Si-Si3 -0 -2.17297304 3.42449098 2.35853846 H Si-Si3 -1 -2.17291487 3.44621612 -2.36187674 L Al- 0 -1.70910426 0.59475113 1.43481448 H Si-Si3 0 -1.86221949 0.45877811 -1.58928220 H O-O_3 -1 3.73713599 -1.32431985 3.63582120 L O-O_3 -1 -4.52867667 -2.19746747 6.33057442 L O-O_3 -1 -4.59837791 -2.17754648 -6.27961973 L O-O_3 -1 3.69673281 -1.31277293 -3.67365964 L O-O_3 -1 1.20117975 -1.31302650 3.73855751 L H-H_ 9 O-O_3 -1 1.15979699 -1.30119909 -3.74831975 L O-O_3 -1 -1.10156307 -2.52946222 3.78096483 L H-H_ 9 O-O_3 -1 -1.14329532 -2.51753500 -3.76911158 L O-O_3 -1 -0.85592022 -4.98157395 3.84263370 L O-O_3 -1 -0.89839176 -4.96943530 -3.84123993 L O-O_3 -1 6.07355091 3.00441977 -3.82587943 L O-O_3 -1 1.50737374 -5.93761274 3.78675993 L O-O_3 -1 -1.60380596 2.00943989 6.17515035 L O-O_3 -1 -1.67189442 2.02889990 -6.14324758 L O-O_3 -1 1.46535919 -5.92560444 -3.81451541 L O-O_3 -1 6.11556547 2.99241149 3.77539591 L O-O_3 -1 2.42604287 -3.62776242 4.08803669 L O-O_3 -1 -3.16889540 0.07751045 5.87804474 L O-O_3 -1 -3.23363723 0.09601421 -5.83496357 L O-O_3 -1 2.38068146 -3.61479794 -4.11862929 L O-O_3 -1 0.74829929 6.27680202 -1.96504495 L O-O_3 -1 -4.61651662 -2.20423348 2.00027667 L H-H_ 30 O-O_3 -1 -4.63834375 -2.19799510 -1.94865882 L O-O_3 -1 0.77012641 6.27056365 1.98389055 L O-O_3 -1 3.37418252 6.30113269 -1.96852023 L O-O_3 -1 -5.88348822 0.09584973 1.99991280 L H-H_ 30 O-O_3 -1 -5.90519396 0.10205329 -1.92702217 L O-O_3 -1 3.39588850 6.29492920 1.95841569 L O-O_3 -1 -5.93586963 2.67906305 1.95088238 L O-O_3 -1 5.64929025 -4.09404150 1.87614715 L O-O_3 -1 -5.95698491 2.68509795 -1.86925545 L O-O_3 -1 5.62817491 -4.08800662 -1.94399067 L O-O_2 -1 -3.60546032 3.80939306 1.71848346 L H-H_ 43 O-O_2 -1 -3.62412889 3.81472885 -1.65906120 L O-O_3 0 -1.40109783 2.15090724 1.80706189 H O-O_3 -1 -1.77262135 1.98519802 -2.12079313 L H-H_ 46 O-O_3 0 -3.29576645 0.21980701 1.65634059 H O-O_2 -1 -3.36317185 -0.10514385 -1.65089571 L H-H_ 46 O-O_3 -1 -4.58288204 -0.73793944 3.97454008 L H-H_ 30 O-O_3 -1 -4.62651006 -0.72547035 -3.91853023 L O-O_3 -1 -2.32320857 3.34018009 3.95389242 L H-H_ 43 O-O_3 -1 -2.36667568 3.35260292 -3.90997950 L O-O_3 -1 5.80487455 -1.69093227 2.44319260 L O-O_3 -1 5.77752302 -1.68311524 -2.50512627 L O-O_3 -1 -2.91145173 -4.14963743 5.01522906 L O-O_3 -1 -2.96674603 -4.13383428 -4.98840687 L O-O_2 -1 -2.72296727 -3.83566871 2.40303982 L O-O_2 -1 -2.74939119 -3.82811672 -2.37748205 L O-O_3 -1 5.44834270 4.91611422 -2.41868069 L O-O_3 -1 3.47791811 -5.54811558 2.37575995 L O-O_3 -1 3.45138669 -5.54053305 -2.42416105 L O-O_3 -1 5.47487348 4.90853146 2.38124153 L O-O_3 -1 -0.94224452 -0.36426364 5.04802586 L H-H_ 9 O-O_3 -1 -0.99795509 -0.34834125 -5.03100979 L O-O_3 0 -0.63731895 -0.49542397 2.19550576 H O-O_3 -1 -0.70797529 -0.21848244 -2.46456417 L H-H_ 46 O-O_3 -1 5.60008565 0.49389275 -4.16033406 L O-O_3 -1 5.64578249 0.48083205 4.10713097 L O-O_3 -1 -1.13046422 4.51239128 1.87971690 L H-H_ 43 O-O_3 -1 -1.15105427 4.51827613 -1.84542224 L O-O_3 -1 -1.09727804 6.13455267 0.01946520 L O-O_3 -1 -3.83803171 -3.88724262 0.01878244 L O-O_3 0 -1.16046295 0.21002742 -0.13825362 H O-O_3 -1 5.07883726 5.81571443 -0.01517679 L O-O_3 -1 -7.14551818 1.33837530 0.04531954 L O-O_3 -1 4.43964113 -5.43472835 -0.02941665 L O-O_3 -1 -5.33917651 4.40156596 0.04017340 L O-O_3 -1 6.24598332 -2.37153860 -0.03456183 L H-H_ 0 7.96041293 1.27662049 3.77154306 L H-H_ 0 7.91829460 1.28865403 -3.84783958 L H-H_ 0 6.78003667 1.77525910 -5.91120330 L H-H_ 0 7.53986228 5.05499250 -3.88149983 L H-H_ 0 5.33046424 5.12713690 -4.96340045 L H-H_ 0 5.75781027 -1.87730061 -4.91457193 L H-H_ 0 7.91181054 -2.92957549 -1.89324257 L H-H_ 0 7.93225509 -2.93541753 1.80381095 L H-H_ 0 5.65392240 -6.55050345 -1.87909666 L H-H_ 0 5.67427752 -6.55632445 1.80318505 L H-H_ 0 -0.51247154 -7.43762883 4.02186915 L H-H_ 0 0.10541841 -6.02057207 5.88482075 L H-H_ 0 -5.16099595 -4.56262627 6.08573379 L H-H_ 0 -3.37751771 -4.03504077 7.49627951 L H-H_ 0 -5.03094912 -4.64493861 2.10994641 L H-H_ 0 -5.05405289 -4.63825048 -2.06154246 L H-H_ 0 -5.22802303 -4.54341716 -6.03516593 L H-H_ 0 -8.00019367 1.37404306 2.38651019 L H-H_ 0 -8.02591645 1.38147151 -2.28635295 L H-H_ 0 2.02199351 8.41093635 1.77734798 L H-H_ 0 2.00241023 8.41653441 -1.76559443 L H-H_ 0 2.01041260 7.26326678 -3.87515299 L H-H_ 0 -1.65934221 6.93940538 -2.35318583 L H-H_ 0 -1.30291893 4.49915907 -5.86857887 L H-H_ 0 -3.54004107 3.70010867 -6.09268644 L H-H_ 0 -1.36325719 -0.08568517 -7.42670048 L H-H_ 0 -5.72185807 0.08987738 -5.99583774 L H-H_ 0 -3.46022441 -4.01142303 -7.46377971 L H-H_ 0 0.04030617 -6.00190174 -5.89719598 L H-H_ 0 3.66485307 -5.55789218 -4.96000329 L H-H_ 0 -0.55699097 -7.42491043 -4.03203966 L H-H_ 0 3.71939157 -5.57350577 4.90902500 L H-H_ 0 5.81182693 -1.89271281 4.85209803 L H-H_ 0 2.50752283 -1.81389589 5.85598561 L H-H_ 0 -1.28110242 -0.10915392 7.44846898 L H-H_ 0 -5.65489307 0.07120662 6.06644401 L H-H_ 0 6.84504223 1.75668367 5.84888908 L H-H_ 0 5.38513470 5.11151127 4.92776273 L H-H_ 0 7.58243798 5.04282437 3.82128355 L H-H_ 0 5.68872724 7.38152308 1.87349255 L H-H_ 0 5.66783939 7.38749315 -1.90551532 L H-H_ 0 2.44336369 -1.79533591 -5.88166304 L H-H_ 0 -3.47233565 3.68085811 6.15057827 L H-H_ 0 -5.50890873 5.10239041 2.44406665 L H-H_ 0 -5.53529462 5.11073715 -2.35859742 L H-H_ 0 -1.23781200 4.48055449 5.90414455 L H-H_ 0 -1.63303993 6.93175682 2.40084516 L H-H_ 0 2.05329703 7.25101278 3.88303662 L Cu- 0 0.25784884 -1.05301380 0.45953599 H N-N_2 0 1.57954565 -2.20013040 -0.14745515 H O-O_2 0 2.71048585 -2.29489922 -0.40528802 H 9 30 43 45 46 81 83 101 109 82 84 102 51 53 99 79 87 105 68 72 85 164 165 0 6-31g(d) **** Cu 0 lanl2dz **** Cu 0 lanl2dz [ Last edited by benpao2000 on 2009-8-2 at 11:49 ] |
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2楼2009-08-01 15:54:51
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