之前进行了反应物和产物的结构优化，将环己烷一羧酸一异辛酯和催化剂的团簇放在一起作为反应物的结构优化，羰基氧与碳原子间距拉长且连接上羰基氧与金属钛节点作为反应物进行结构优化，以反应物和产物为基准分别进行了TS过渡态的初猜，其中有一个构型收敛了，但是发现虚频比较小，后面也跑了IRC，发现并不是最高点。感觉应该是过渡态没有找对。
请问一下过渡态搜索是哪里设置得不合适吗？或者该过程的构型是否有问题？体系比较大，每一个过程进行得相当耗时，请问有什么方法可以改善吗？
过渡态的初猜结构如下图： (, 下载次数 Times of downloads: 5)
0 1
C 3.33863700 -3.26793700 3.93923400
C 4.39282800 -2.57601100 3.06534700
C 4.27330100 -1.05004900 3.17841700
C 2.84880100 -0.55991600 2.76847700
C 1.80862900 -1.26191000 3.67851700
C 1.93716700 -2.78976900 3.53683100
C 0.38733000 -0.80507300 3.41597700
O -0.41387500 -1.70897800 2.90137600
O 2.12436600 1.65926300 3.60042700
C 2.89777400 0.96003100 2.82663800
O 0.00879200 0.32791200 3.70137000
O 3.75627200 1.54297000 2.14175400
C -1.84991000 -1.42967400 2.65936600
C -4.12375600 -2.36665100 2.97736200
C -2.61547900 -2.68656400 3.07330700
C -5.05313900 -3.49164500 3.46913700
C -6.53573400 -3.07558200 3.40772300
C -2.18869100 -3.88531600 2.18737900
C -2.08154100 -5.21874900 2.95245600
C -7.47061400 -4.18939200 3.91686200
H 3.51749200 -3.04454800 4.98775600
H 3.39958500 -4.34393100 3.81785300
H 5.39151000 -2.87478800 3.36544900
H 4.25174400 -2.84923900 2.02805600
H 4.98399700 -0.59008200 2.51624800
H 4.48130100 -0.72686100 4.19489800
H 2.70352700 -0.83614100 1.72974700
H 2.01780200 -0.97569200 4.70585000
H 1.74770900 -3.05718400 2.50553400
H 1.18054600 -3.26700400 4.14586700
H 1.23784900 1.25753100 3.85524300
H -1.94063000 -1.22227800 1.60638300
H -2.12057800 -0.56306200 3.23902500
H -4.36283400 -2.13915000 1.94548200
H -4.32956000 -1.47443300 3.56513900
H -2.36096900 -2.89469100 4.10758000
H -4.91647000 -4.37636500 2.85838100
H -4.79746500 -3.75482300 4.49155100
H -6.79229500 -2.83317600 2.38034400
H -6.68327300 -2.17893000 4.00224900
H -2.88212200 -3.98726600 1.35973800
H -1.21979400 -3.67553000 1.76001500
H -1.33001100 -5.14212100 3.73163400
H -1.78907500 -6.01448100 2.27542400
H -3.01910200 -5.49756300 3.41533700
H -7.24319900 -4.43503600 4.94870900
H -7.35274600 -5.08792000 3.32061500
H -8.50896900 -3.88179200 3.86345200
O 2.10310600 -4.73971500 -0.44829600
O -0.21985800 -4.00541000 -3.30972100
O 2.01334000 -3.95613000 -3.31256100
O -0.13974100 -4.83826400 -0.42308000
Ti 2.65649000 -2.98692200 -1.53630700
O 4.35168600 -3.97049500 -1.99846200
Ti -0.72168000 -3.36930800 -1.56447000
O -2.41230200 -4.51226700 -1.80874300
O 0.80182000 -2.63941600 -1.32142900
C 1.03066500 -5.21832200 -0.04326600
C 0.92793800 -4.13463400 -3.88148000
O -5.08008300 -1.24203900 -0.24882000
O -5.03567000 1.42783800 -2.81842900
O -4.48463200 -0.72020600 -3.13672300
O -5.62077800 0.92038600 0.00085000
Ti -3.59403400 -1.24599900 -1.51074200
O -4.18975700 -3.16482800 -1.87803800
Ti -4.14037700 2.06533600 -0.99958100
O -5.53805200 3.51896300 -0.96954900
O -1.97956300 -2.10218000 -0.66272900
O -1.82284300 -1.82918900 -2.16699000
O -3.29318000 0.38409800 -1.12058700
C -3.64250700 -4.29758400 -1.96550000
C -5.76063900 -0.28057100 0.27700600
C -4.95857700 0.41444200 -3.52915300
O 5.73507800 1.78420900 0.51267700
O 5.16249700 0.56460700 -2.36356800
O 4.54051400 2.59363000 -1.63723700
O 5.92648900 -0.41293300 0.14324600
Ti 3.79222700 2.20391600 0.17708900
O 4.29289200 4.07239300 0.76290200
Ti 4.35142100 -0.86415600 -1.11825900
O 5.72962200 -2.23140800 -1.77669100
O 3.52719100 -2.20670600 -0.15994900
O 3.22913800 -1.52705000 -2.39905600
O 3.49346500 0.57635700 -0.33326000
C 5.49912000 -3.43676600 -2.06006800
C 6.36245500 0.68956100 0.56818900
C 5.03626700 1.80907800 -2.49923100
O -2.09409600 5.10542700 1.49411400
O 0.57126800 5.66055900 -1.07645100
O -1.64926700 5.72069500 -1.35693400
O 0.10981300 5.00051900 1.87653800
Ti -2.45142800 4.09412200 -0.30647100
O -4.17104300 5.18270900 -0.38159700
Ti 0.88124600 4.26312500 0.24374500
O 2.49122100 5.38347200 0.77832600
O -3.40004300 2.75771100 0.48568600
O 1.90419000 2.68086900 0.76802100
O -3.00172400 3.20931500 -1.79351500
O 2.15541100 3.07276400 -0.67957700
O -0.66564900 3.60141300 -0.13165800
C -5.30973900 4.73178800 -0.68314700
C 3.72318200 5.18175500 0.93706800
C -1.09985500 5.22434300 2.23599000
C -0.49465300 6.08335800 -1.65060000
H 0.90801500 -4.43200800 -4.91253500
H -6.13784700 5.41460700 -0.69833100
H -1.24077400 5.55273900 3.24855800
H 6.32134800 -4.05317400 -2.37111200
H -5.31691900 0.44628300 -4.54045000
H -0.35793400 6.81364700 -2.42572900
H 1.05119800 -6.01989400 0.67209200
H 7.34207500 0.70733300 1.01027100
H 4.33132300 6.01327100 1.24353100
H -6.50147800 -0.57314100 0.99682700
H -4.27376000 -5.14003700 -2.18491600
H 5.38207700 2.25402600 -3.41398900
C H O 0
6-31G**
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Ti 0
LANL2DZ
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Ti 0
LANL2DZ
频率分析如下图，只有一个小虚频，方向不是从反应物走向产物的： (, 下载次数 Times of downloads: 4)