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[求助]
过渡态计算求助
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%chk=C:\Users\Administrator\Desktop\Title Card.chk # b3lyp/6-31+g(d,p) geom=connectivity opt=(QST2,calcfc) freq Title Card 0 1 C -3.39759602 0.09722174 -0.18255936 C -2.45351934 1.31351995 -0.15193446 C -1.00177149 0.83211651 0.02772884 O -0.64425821 -0.02145697 -1.06245306 O -2.56741501 2.03638371 -1.38050914 O -3.28370036 -0.62564202 1.04601533 H -4.40627797 0.43170335 -0.30739035 H -3.13008609 -0.54146611 -0.99828987 H -2.37871468 -0.92573766 1.15801323 H -2.72102927 1.95220780 0.66379605 H -1.97889967 2.79459557 -1.36141830 H -0.34582210 1.67720683 0.04900718 H -0.91654885 0.29123244 0.94701200 H 0.26072746 -0.32155262 -0.95045516 Title Card 0 1 C -3.18630822 0.29120116 -0.01322445 C -1.90507385 0.87987638 -0.01322445 C -0.47573166 0.83650697 -0.01322445 O 0.03892048 2.08117918 -0.49366619 O -4.35303353 1.11797041 -0.02345409 H -3.28558819 -0.77415554 -0.00557011 H -4.09078788 2.04138618 -0.03487953 H -2.11783858 1.92850938 -0.01322445 H -0.14296451 0.04343183 -0.64977598 H -0.12408040 0.66580273 0.98281844 H 0.99853553 2.05581915 -0.48387725 O 0.17908499 0.75447569 0.00703627 H 1.03041632 1.19813657 0.00703627 H -0.52297960 1.40923160 0.00703627 运行后出现错误了，不知道咋回事啊。。。。。。。。 Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 16-Nov-2012 ****************************************** %chk=C:\Users\Administrator\Desktop\Title Card.chk ------------------------------------------------------------ # b3lyp/6-31+g(d,p) geom=connectivity opt=(QST2,calcfc) freq ------------------------------------------------------------ 1/5=1,10=4,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- Title Card ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.3976 0.09722 -0.18256 C -2.45352 1.31352 -0.15193 C -1.00177 0.83212 0.02773 O -0.64426 -0.02146 -1.06245 O -2.56742 2.03638 -1.38051 O -3.2837 -0.62564 1.04602 H -4.40628 0.4317 -0.30739 H -3.13009 -0.54147 -0.99829 H -2.37871 -0.92574 1.15801 H -2.72103 1.95221 0.6638 H -1.9789 2.7946 -1.36142 H -0.34582 1.67721 0.04901 H -0.91655 0.29123 0.94701 H 0.26073 -0.32155 -0.95046 WANTED AN INTEGER AS INPUT. FOUND A STRING AS INPUT. Title Card 刚入手过渡态， 帮忙解决下了，谢谢。。。 |
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2楼2013-01-07 22:15:20
