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¸÷λºÃ!Âé·³°ïÎÒ¿´¿´ÎÒ¼ÆËãµÄTc-ÅäºÏÎïµÄƵÂʺÍNBO½á¹ûΪʲôÕâÑùÁ˰¡!! µÚÒ»¸öÎÊÌâ: ÓÅ»¯ÆµÂʼÆËãµÄÊäÈëÎļþÈçÏÂ: % nproclinda=2 % nprocshared=4 % chk=mdp-tc1-4 % mem=800mb # ub3lyp/lanl2dz opt freq=noram mdp-tc1 charge=-2 s=4 -2 4 c 0 3.536957 -0.661240 -0.928772 p 0 2.528488 0.836655 -1.321152 p 0 2.537613 -1.772568 0.157898 o 0 2.994400 -3.232971 -0.102936 o 0 0.830719 -1.832153 -0.203430 o 0 2.981750 1.362579 -2.709534 o 0 0.816757 0.560410 -1.549271 o 0 2.745026 -1.602539 1.873795 o 0 2.751816 2.218185 -0.290253 c 0 -3.670593 -0.137314 0.661087 p 0 -2.872955 -0.018341 -1.001282 p 0 -2.349274 -0.085876 1.952118 o 0 -1.966614 1.468369 2.628143 o 0 -0.861588 -0.905121 1.540848 o 0 -3.775665 -0.769196 -2.017517 o 0 -1.340347 -0.842178 -1.160812 o 0 -2.851761 -0.884628 3.184525 o 0 -2.741241 1.567703 -1.698105 tc 0 -0.016663 -0.141525 0.013474 o 0 -0.853485 1.534439 0.195450 o 0 1.287369 0.526947 1.195328 h 0 4.484070 -0.373535 -0.427689 h 0 3.761246 -1.196274 -1.874527 h 0 3.720367 -1.484512 1.999146 h 0 2.177414 2.924423 -0.680542 h 0 -4.199387 -1.110977 0.733185 h 0 -4.392900 0.691467 0.808000 h 0 -2.843765 1.909653 2.755478 h 0 -2.183533 1.444885 -2.506790 h 0 -0.164871 2.219879 0.008011 h 0 0.803314 0.878372 1.983887 ƵÂÊÊä³ö½á¹ûÈ«²¿¶¼ÊÇ" nan": Full mass-weighted force constant matrix: Low frequencies --- nan nan nan nan nan nan Low frequencies --- nan nan nan Diagonal vibrational polarizability: nan nan nan Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- nan nan nan Red. masses -- -nan -nan -nan Frc consts -- nan nan nan IR Inten -- -nan -nan -nan Atom AN X Y Z X Y Z X Y Z 1 6 -nan -nan -nan -nan -nan -nan -nan -nan -nan 2 15 -nan -nan -nan -nan -nan -nan -nan -nan -nan 3 15 -nan -nan -nan -nan -nan -nan -nan -nan -nan 4 8 -nan -nan -nan -nan -nan -nan -nan -nan -nan 5 8 -nan -nan -nan -nan -nan -nan -nan -nan -nan 6 8 -nan -nan -nan -nan -nan -nan -nan -nan -nan 7 8 -nan -nan -nan -nan -nan -nan -nan -nan -nan 8 8 -nan -nan -nan -nan -nan -nan -nan -nan -nan 9 8 -nan -nan -nan -nan -nan -nan -nan -nan -nan 10 6 -nan -nan -nan -nan -nan -nan -nan -nan -nan 11 15 -nan -nan -nan -nan -nan -nan -nan -nan -nan 12 15 -nan -nan -nan -nan -nan -nan -nan -nan -nan 13 8 -nan -nan -nan -nan -nan -nan -nan -nan -nan 14 8 -nan -nan -nan -nan -nan -nan -nan -nan -nan 15 8 -nan -nan -nan -nan -nan -nan -nan -nan -nan 16 8 -nan -nan -nan -nan -nan -nan -nan -nan -nan 17 8 -nan -nan -nan -nan -nan -nan -nan -nan -nan 18 8 -nan -nan -nan -nan -nan -nan -nan -nan -nan 19 43 -nan -nan -nan -nan -nan -nan -nan -nan -nan 20 8 -nan -nan -nan -nan -nan -nan -nan -nan -nan 21 8 -nan -nan -nan -nan -nan -nan -nan -nan -nan 22 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan 23 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan 24 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan 25 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan 26 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan 27 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan 28 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan 29 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan 30 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan 31 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan µÚ¶þ¸öÎÊÌâ,ÔÚÓÅ»¯µÄ½á¹¹»ù´¡ÉÏ×÷NBo¼ÆËã,ÊäÈëÎļþÈçÏÂ: % nproclinda=2 % nprocshared=4 % mem=2gb # b3lyp/lanl2dz pop=nboread tc-mdp1-cc nboread -2 4 c,0,3.4318364315,-0.7689990722,-1.3635636894 p,0,2.8372364131,1.0093493662,-1.5291459532 p,0,2.7072023657,-1.8759499705,-0.0192249559 o,0,3.2069871473,-3.3755367092,-0.1782478292 o,0,1.0547460795,-1.5933830655,-0.0548317228 o,0,3.428802288,1.7094142717,-2.8278041638 o,0,1.1676467175,0.9290969225,-1.386876729 o,0,3.2157468332,-1.1611246247,1.4488903495 o,0,3.3126022763,1.8041058503,-0.0914044684 c,0,-3.6739438057,-0.5949027049,0.6124233145 p,0,-3.0814666551,-0.2287225447,-1.1404032982 p,0,-2.6584694227,-0.0042092801,2.0833320594 o,0,-2.6888409655,1.7048291865,2.0253502699 o,0,-1.0683731932,-0.3705897755,1.6942750275 o,0,-3.9804091834,-0.9732224869,-2.2180963136 o,0,-1.4370783078,-0.5573334733,-1.1309486395 o,0,-3.22595705,-0.5702646262,3.4559589065 o,0,-3.1602143915,1.4743195221,-1.2756113939 tc,0,0.0217721694,0.1227646048,0.0674055317 o,0,-0.9591073207,1.9653428032,0.1116576906 o,0,1.453529537,0.8152940111,1.420132059 h,0,4.516798812,-0.744222092,-1.216415928 h,0,3.2179092937,-1.2565221879,-2.3202714108 h,0,2.6104798511,-0.3859978821,1.6883503782 h,0,2.6642147739,1.6177976834,0.6688501285 h,0,-3.7397290453,-1.6842574134,0.7002395645 h,0,-4.6795921287,-0.1727754902,0.7118300124 h,0,-2.0094709869,2.0665936876,1.3614554703 h,0,-2.3416924124,1.8967860517,-0.8559169505 h,0,-0.3474408452,2.6382085998,-0.2501036743 h,0,0.9967793986,1.0143256884,2.26247467 $nbo bndidx $end Natural Bond Orbitals (Summary)ÖÐÏÔʾµÄTc-O¼ü²»È«,Ó¦¸ÃÓÐ6¸ö,µ«Ö»³öÏÖÁË3¸ö.ÎÒÓÖ»»ÁËÆäËü·½·¨×öÁË,Ò²ÊÇÏÔʾ²»È«Tc-O¼üµÄÐÅÏ¢,¶øÇÒÿÖÖ·½·¨ÏÔʾµÄ¼ü²»Ò»Ñù,±ÈÈçÕâ¸öÏÔʾÁËTc-O1ºÍTc-O2,¶øÄǸöÈ´ÏÔʾÁËTc-O3ºÍTc-O4.(²»ÖªµÀÎÒ˵µÄÊÇ·ñÃ÷°×ÁË?) 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