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linuxÏÂ,gaussian 09B, ÆðʼÎïºÍ²úÎï¶¼ÔÚÏàͬ»ù×é/º¯ÊýÏÂÓÅ»¯¹ý£¬×îºó¼ÓÁËcalcallºÍqc»¹ÊdzöÏÖlinkµÄ´íÎó£¬ËãÁËÊ®¼¸·ÖÖÓ¾ÍËÀµô£¬²»ÖªÄÄλ´óÅ£ÄÜÔÚÄãµÄ¼ÆËã»úÏÂËãÏ£¬¸ø½²½²Ò»Ï memºÍnprocµÄÉèÖÃû´í£¬Ëã¹ýºÜ¶àÁË %mem=10gb %nprocshared=8 %chk=ABQST2.chk # opt=(calcall,qst2) b3lyp/6-311++g(d,p) scf=qc geom=connectivity TMSH -1 1 Si -0.04676685 -0.02458883 0.86932845 H -0.04660401 -0.02455415 2.36263740 H -1.74078126 -1.84981107 0.62761582 H -2.52522856 -0.26761588 0.62763240 H -1.69729105 -0.84268761 -0.82372098 C 1.44406685 -1.01632618 0.26965467 C -1.65123504 -0.81985520 0.26973537 H 2.38083197 -0.57867237 0.62723435 H 1.40295446 -2.04930368 0.62767628 H 1.48634664 -1.04473981 -0.82378159 C 0.06653670 1.76238113 0.26965384 H -0.78111146 2.35444786 0.62722487 H 0.98144088 2.24346074 0.62805737 H 0.07030690 1.81353411 -0.82377880 F 0.28431846 0.14922510 -2.61063868 1 2 1.0 6 1.0 7 1.0 11 1.0 15 0.5 2 3 7 1.0 4 7 1.0 5 7 1.0 6 8 1.0 9 1.0 10 1.0 7 8 9 10 11 12 1.0 13 1.0 14 1.0 12 13 14 15 Title Card Required -1 1 Si 0.00672312 0.02420821 0.50995532 H -0.03459456 -0.12856111 -2.60602837 H -2.31913471 -0.83623818 0.34610423 H -1.40562759 -1.21340255 -1.11986073 H -1.15535550 -2.16706502 0.34767632 C -0.34262848 1.78412625 -0.02689484 C -1.34301057 -1.15735661 -0.02838166 H 0.41974242 2.47050327 0.35231860 H -0.35438389 1.86758788 -1.11839139 H -1.31377626 2.12334473 0.34452302 C 1.70537621 -0.55274004 -0.02795310 H 1.91684170 -1.55815173 0.34696823 H 1.78470630 -0.57927713 -1.11947907 H 2.48514011 0.11597352 0.34745866 F 0.00643482 0.02318394 2.15723206 1 7 1.0 6 1.0 11 1.0 15 1.0 2 0.5 2 3 7 1.0 4 7 1.0 5 7 1.0 6 10 1.0 8 1.0 9 1.0 7 8 9 10 11 14 1.0 12 1.0 13 1.0 12 13 14 15 |
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