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ÊäÈëÎļþ %nprocshared=2 %mem=800MB %chk=E:\gauss\work\Zn_HMTD\1.chk # opt freq=noraman ub3lyp/gen guess=input geom=connectivity pop=full pseudo=read Title Card Required 2 1 O -0.75989809 -0.54842447 -1.90168533 N 1.95011513 0.00102750 -0.22350991 C 1.70688571 -0.80173410 -1.47935444 C 2.00816079 -0.71636066 1.10172164 C 1.86094506 1.50737945 -0.20645979 O 0.61550475 1.99877308 0.46344915 O -0.61581806 1.99524088 -0.47832019 O 0.75987806 -0.53334101 1.90574179 O -0.38774427 -1.47812457 1.47236605 C -1.70662799 -0.79042488 1.48565134 C -1.86130041 1.50865322 0.19518151 C -2.00830533 -0.72528197 -1.09575353 N -1.94996084 0.00257790 0.22370693 O 0.38832957 -1.48967571 -1.46131438 H 2.38271877 -1.66019294 -1.53064132 H 1.80127485 -0.16565857 -2.36155134 H 2.73654536 -0.24806429 1.77069167 H 2.21697115 -1.77766813 0.95626904 H 1.93825019 1.90955316 -1.21823435 H 2.61801560 1.93577254 0.45726890 H -1.80059591 -0.14752610 2.36291675 H -2.38234312 -1.64851256 1.54372936 H -2.61837988 1.93190295 -0.47182985 H -1.93874173 1.91848709 1.20386765 H -2.73674198 -0.26243912 -1.76844766 H -2.21672513 -1.78546449 -0.94188448 Zn -0.00006303 0.01752002 -0.00037835 1 12 1.0 14 1.0 2 3 1.0 4 1.0 5 1.0 3 14 1.0 15 1.0 16 1.0 4 8 1.0 17 1.0 18 1.0 5 6 1.0 19 1.0 20 1.0 6 7 1.0 7 11 1.0 8 9 1.0 9 10 1.0 10 13 1.0 21 1.0 22 1.0 11 13 1.0 23 1.0 24 1.0 12 13 1.0 25 1.0 26 1.0 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 E:\gauss\work\Zn_HMTD\singlet.chk Zn 0 Lanl2mb **** C O N H 0 6-311++g(2d,2p) **** Zn 0 Lanl2mb ÄǸösingletÊÇCHONʹÓÃ6-31+g*µÄCHK ØÍÊÆÃ»Óиıä È´±¨´í²»ÄÜʶ±ð27ºÅÔ×ӵĴíÎó Çë½Ì¸÷λÕâÊÇʲôÔÒò£¿ |
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2Â¥2012-07-22 12:29:30
t13340033021
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3Â¥2012-07-27 10:17:20
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