求助配合物的计算
最近第一次用Gaussian计算一个cd金属配合物的HOMO和LUMO，用晶体结构为初始文件，还需要先做构型优化么？
若是要做，我输入的格式为
%chk=m1.chk
%mem=1000mb
%nproc=1
# opt B3LYP/genecp scf=symm
。。。。。。。
C H O N 0
6-31g*
****
Cd 0
SDD
****
Cd 0
SDD
计算过程中总是出错？请问大侠们是为什么呢？
返回小木虫查看更多
今日热帖
京公网安备 11010802022153号
没有给出晶体结构的输入文件，也没有给出出错的具体情况，不易判断出错。所截取的金属配合物的这个单元，要注意是否出现单电子的情况，要据此确定正确的多重度。
第一个cd那不要留空行，后面的第二个要
大侠能再帮忙看看么？
晶体结构输入文件
%chk=Z16_0m1.chk
%mem=1000mb
%nproc=1
# opt B3LYP/genecp scf=symm
Title Card Required
0 1
Cd 10.76646009 7.50623144 1.04215563
Cl 6.71161135 8.94130874 15.96668857
Cl 9.81182571 8.66476276 2.91639961
N 3.54382647 4.07345675 16.72323921
H 8.03960609 3.29008202 0.14416875
N 9.56142253 5.90791281 0.09790064
C 13.04303538 5.16575020 1.51209545
C 12.33343097 4.09297224 0.76493254
H 13.00114560 3.47146128 0.43585900
H 7.11555470 4.50004240 16.75374934
C 10.00499863 4.14876358 1.82172297
H 9.36810355 3.61380956 2.32011098
H 10.28240295 4.88002047 2.39554811
N 0.56034538 5.00136090 1.97310016
H 1.02112141 4.27618825 1.92951426
C 11.24927071 3.27033694 1.51075434
C 11.75883577 2.72757672 2.85722337
H 12.12312198 3.46457346 3.37287809
H 11.00745289 2.36596617 3.35276153
C 3.12064320 4.87542859 15.69042102
N 12.59828124 6.39143777 1.75315900
C 0.98436203 6.19789003 2.52781455
C 3.88830233 6.03373032 15.77306660
C 12.82560940 1.64733695 2.72411874
H -0.10863431 2.03879472 2.35699135
H -0.70623877 1.29605813 3.60421864
C -0.09907032 7.06345941 2.39990670
C 9.31283128 4.71976386 0.63350429
C -0.00564165 8.38592085 2.80894361
H -0.72176003 8.97368149 2.72244236
C 2.19718583 6.60771532 3.07163247
H 2.91717400 6.02454656 3.15997774
C 1.19241191 8.78771035 3.34722947
H 1.28376821 9.66590740 3.63774626
C 3.69796228 7.07723505 14.86731807
H 4.21567511 7.84867089 14.90134860
C 2.13218833 4.71356482 14.72247877
H 1.62449554 3.93524116 14.66833167
C 12.36974107 0.51314259 1.82993724
H 11.63201446 0.04591880 2.25137936
H 13.09668890 11.36031112 1.71493752
C 2.71162921 6.91537128 13.91932475
H 2.55571005 7.59841343 13.30711049
C 1.94505355 5.75706955 13.85545464
H 1.28538075 5.68819135 13.20317489
C 10.85161441 2.09389728 0.59997667
H 10.04699247 1.68407199 0.95218427
H 5.84422815 2.43828828 16.48049928
C 2.27429560 7.91984503 3.47094637
H 3.06917305 8.23783272 3.83388280
C 11.93025051 1.02858112 0.47056008
H 6.79002189 0.29043641 16.70513430
H 12.69571777 1.40167137 0.00502914
N 2.91704874 11.04461937 14.78584597
C 2.79064299 10.32139827 15.87532582
H 3.55397136 10.19397360 16.39165110
C 4.14318083 0.22615009 14.45375494
H 4.01746326 1.17666925 14.50404636
H 4.40629376 11.46362842 13.56359675
H 4.82727591 11.44066902 15.07401582
C 1.77680744 11.27076946 13.94916433
H 1.05856194 10.69793243 14.22576715
H 2.00630535 11.07676253 13.03721319
H 1.50329728 0.70829749 14.02124870
O 1.75834600 9.80251583 16.26961058
Cd 7.44816113 1.76638144 7.33974818
Cd -1.82321765 3.97346856 15.72165200
Cd 1.49508131 9.71331856 9.42405944
Cl 6.70325232 3.20145874 9.17902287
Cl 2.23163110 2.53839126 0.79711905
Cl 2.23999012 8.27824126 7.58478476
Cl 8.40279551 2.92491276 5.46550420
Cl -0.86858326 2.81493724 13.84740801
Cl 0.54044693 8.55478724 11.29830343
N 9.87103720 9.81330675 8.42247223
N 5.39941598 7.40624325 0.04056841
N -0.92779476 1.66639325 8.34133540
H 10.17501514 9.02993202 8.23773507
H 0.90363636 8.18961798 16.61963888
H -1.23177269 2.44976798 8.52607256
N 8.65319870 0.16806281 8.28400318
N -0.61818008 5.57178719 16.66590699
N 0.29004375 11.31163719 8.47980445
C 5.17158584 10.90560020 6.86980837
C -4.09979294 6.31394980 15.25171218
C 3.77165660 0.57409980 9.89399926
C 5.88119025 9.83282224 7.61697127
C -3.39018853 7.38672776 15.99887509
C 3.06205219 1.64687776 9.14683636
H 5.21347562 9.21131128 7.94604482
H -4.05790316 8.00823872 16.32794863
H 3.72976683 2.26838872 8.81776281
H 6.29930897 10.23989240 8.39196210
H 1.82768775 6.97965760 0.01005828
H 2.64393348 1.23980760 8.37184553
C 8.20962260 9.88861358 6.56018084
C -1.06175618 7.33093642 14.94208465
C 0.73361985 1.59108642 10.20362679
H 8.84651767 9.35365956 6.06179284
H -0.42486111 7.86589044 14.44369665
H 0.09672478 2.12604044 10.70201479
H 7.93221828 10.61987047 5.98635570
H -1.33916050 6.59967953 14.36825952
H 1.01102417 0.85982953 10.77745192
N 3.91127585 10.74121090 6.40880366
N 8.38289707 6.47833910 14.79070747
N 5.03196660 0.73848910 10.35500397
H 3.45049982 10.01603825 6.45238956
H 7.92212104 7.20351175 14.83429337
H 5.49274263 1.46366175 10.31141807
C 6.96535051 9.01018694 6.87114947
C -2.30602827 8.20936306 15.25305328
C 1.97789193 2.46951306 9.89265816
C 6.45578545 8.46742672 5.52468044
C -2.81559333 8.75212328 13.90658426
C 2.48745699 3.01227328 11.23912719
H 6.09149924 9.20442346 5.00902572
H -3.17987954 8.01512654 13.39092953
H 2.85174320 2.27527654 11.75478191
H 7.20716833 8.10581617 5.02914229
H -2.06421045 9.11373383 13.41104610
H 1.73607411 3.37388383 11.73466534
C 10.29422047 10.61527859 9.45529042
C 5.82259924 6.60427141 1.07338660
C -1.35097802 0.86442141 7.30851721
N 5.61633998 0.65158777 6.62874481
N -3.65503880 5.08826223 15.01064863
N 3.32690247 10.82811223 10.13506282
C 3.48725919 0.45804003 5.85408926
C 7.95888042 5.28180997 14.23599307
C 5.45598325 11.02165997 10.90971837
C 9.52656133 0.29388032 9.37264484
C 5.05494011 5.44596968 0.99074103
C -0.58331889 11.18581968 7.39116278
C 5.38901182 7.38718695 5.65778507
C -3.88236695 9.83236305 14.03968889
C 3.55423062 4.09251305 11.10602255
H 4.58025553 7.77864472 6.02491246
H 9.05187676 9.44090528 14.40681627
H 4.36298691 3.70105528 10.73889517
H 5.17786000 7.03590813 4.77768517
H 9.64948122 10.18364187 13.15958899
H 3.76538245 4.44379187 11.98612245
C 4.57069154 1.32360941 5.98199711
C 9.04231277 4.41624059 14.36390093
C 4.37255090 10.15609059 10.78181051
C 8.90178994 10.45961386 7.74839952
C -0.36958884 6.75993614 16.13030334
C 0.04145250 1.02008614 9.01540810
C 4.47726287 2.64607085 5.57296021
C 8.94888409 3.09377915 13.95486402
C 4.46597958 8.83362915 11.19084742
H 5.19338125 3.23383149 5.65946145
H 9.66500247 2.50601851 14.04136527
H 3.74986119 8.24586851 11.10434617
C 2.27443539 0.86786532 5.31027134
C 6.74605661 4.87198468 13.69217516
C 6.66880705 10.61183468 11.45353629
H 1.55444722 0.28469656 5.22192608
H 6.02606844 5.45515344 13.60382989
H 7.38879522 11.19500344 11.54188155
C 3.27920931 3.04786035 5.03467434
C 7.75083053 2.69198965 13.41657816
C 5.66403313 8.43183965 11.72913328
H 3.18785301 3.92605740 4.74415756
H 7.65947423 1.81379260 13.12606137
H 5.75538943 7.55364260 12.01965007
C 9.71690139 1.33738505 10.27839337
C 5.24528017 4.40246495 1.89648956
C -0.77365895 10.14231495 6.48541426
H 9.19918856 2.10882089 10.24436284
H 4.72756734 3.63102911 1.86245903
H -0.25594611 9.37087911 6.51944479
C -2.46032467 10.45341482 10.42323267
C 6.81105411 6.76613518 2.04132885
C 11.40356711 1.02628518 6.34057496
H -1.95263187 9.67509116 10.47737977
H 7.31874691 7.54445884 2.09547595
H 10.89587432 1.80460884 6.28642786
C 5.84488016 6.25299259 6.55196657
C -3.42649862 10.96655741 14.93387039
C 3.09836229 5.22670741 10.21184105
H 6.58260676 5.78576880 6.13052445
H -2.68877202 11.43378120 14.51242826
H 2.36063568 5.69393120 10.63328318
H 5.11793232 5.62046112 6.66696629
H -4.15344646 0.11938888 15.04887011
H 3.82531012 5.85923888 10.09684133
C -3.03976554 1.17552128 11.22638669
C 6.23161324 4.56432872 2.84448288
C 11.98300798 10.30417872 5.53742094
H -2.88384639 1.85856343 11.83860095
H 6.38753239 3.88128657 3.45669713
H 11.82708883 9.62113657 4.92520668
C -2.27318989 0.01721955 11.29025680
C 6.99818889 5.72263045 2.90835299
C 11.21643233 11.46248045 5.47355083
H -1.61351708 11.42804135 11.94253655
H 7.65786169 5.79150865 3.56063274
H 10.55675953 0.05165865 4.82127107
C 7.36300681 7.83374728 7.78192714
C -1.90837196 9.38580272 16.16383095
C 1.58023563 3.64595272 8.98188049
H 8.16762875 7.42392199 7.42971954
H -1.10375003 9.79562801 15.81162335
H 0.77561369 4.05577801 9.33408809
H 7.57063552 8.17813828 8.66521216
H 3.09901430 9.04141172 0.28330835
H 1.37260692 3.30156172 8.09859546
C 2.19732562 2.17999503 4.91095744
C 6.66894685 3.55985497 13.29286126
C 6.74591682 9.29970497 11.85285018
H 1.40244817 2.49798272 4.54802101
H 5.87406940 3.24186728 12.92992482
H 7.54079427 8.98171728 12.21578662
C 6.28437072 6.76843112 7.91134373
C -2.98700806 10.45111888 16.29324755
C 2.65887173 4.71126888 8.85246389
H 6.62484177 6.03028641 8.44057714
H 2.15322055 11.18926359 0.05867333
H 2.31840067 5.44941359 8.32323049
H 5.51890345 7.14152137 8.37687467
H -3.75247533 10.07802863 16.75877848
H 3.42433899 4.33817863 8.38693296
N 10.49781493 5.30476937 10.35986548
N 6.02619371 0.43508063 1.97796166
N -1.55457248 6.17493063 6.40394215
C 10.62422067 4.58154827 9.27038562
C 6.15259945 1.15830173 0.88848180
C -1.68097823 6.89815173 7.49342201
H 9.86089230 4.45412360 8.75406034
H 5.38927108 1.28572640 0.37215653
H -0.91764986 7.02557640 8.00974728
C 9.27168283 5.96600009 10.69195650
C 4.80006161 11.25354991 2.31005269
C -0.32844039 5.51369991 6.07185112
H 9.39740040 6.91651925 10.64166508
H 4.92577918 10.30303075 2.25976127
H -0.45415796 4.56318075 6.12214255
H 9.00856990 5.72377842 11.58211469
H 4.53694868 0.01607158 3.20021088
H -0.06532746 5.75592158 5.18169294
H 8.58758776 5.70081902 10.07169562
H 4.11596654 0.03903098 1.68979181
H 0.35565468 5.77888098 6.69211200
C -2.10494377 5.53091946 11.19654711
C 7.16643501 0.20893054 2.81464330
C 11.04818622 5.94878054 5.56726051
H -1.38669827 4.95808243 10.91994429
H 7.88468051 0.78176757 2.53804047
H 10.32994072 6.52161757 5.84386334
H -2.33444168 5.33691253 12.10849825
H 6.93693710 0.40293747 3.72659444
H 11.27768413 6.14278747 4.65530938
H -1.83143361 6.44814749 11.12446274
H 7.43994516 10.77140251 2.74255893
H 10.77467606 5.03155251 5.63934489
O -2.08648233 4.06266583 8.87610086
O 7.18489645 1.67718417 0.49419705
O 11.02972477 7.41703417 7.88770676
Tv 13.74300000 0.00000000 0.00000000
Tv 0.00000000 11.47970000 0.00000000
Tv -4.79975756 0.00000000 16.76380763
C H O N 0
6-31g*
****
Cd 0
SDD
****
Cd 0
SDD
以下是出错信息
======================================================================================================
Pseudopotential Parameters
======================================================================================================
Center Atomic Valence Angular Power
Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient
======================================================================================================
Unrecognized atomic symbol ****
Error termination via Lnk1e in C:\G09W\l301.exe at Sun Dec 25 00:58:53 2016.
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 1 Scr= 1
，
大侠能再帮忙看看么？
晶体结构输入文件
%chk=Z16_0m1.chk
%mem=1000mb
%nproc=1
# opt B3LYP/genecp scf=symm
Title Card Required
0 1
Cd 10.76646009 7.50623144 1.04215563
Cl 6.71161135 8.94130874 15.96668857
Cl 9.81182571 8.66476276 2.91639961
N 3.54382647 4.07345675 16.72323921
H 8.03960609 3.29008202 0.14416875
N 9.56142253 5.90791281 0.09790064
C 13.04303538 5.16575020 1.51209545
C 12.33343097 4.09297224 0.76493254
H 13.00114560 3.47146128 0.43585900
H 7.11555470 4.50004240 16.75374934
C 10.00499863 4.14876358 1.82172297
H 9.36810355 3.61380956 2.32011098
H 10.28240295 4.88002047 2.39554811
N 0.56034538 5.00136090 1.97310016
H 1.02112141 4.27618825 1.92951426
C 11.24927071 3.27033694 1.51075434
C 11.75883577 2.72757672 2.85722337
H 12.12312198 3.46457346 3.37287809
H 11.00745289 2.36596617 3.35276153
C 3.12064320 4.87542859 15.69042102
N 12.59828124 6.39143777 1.75315900
C 0.98436203 6.19789003 2.52781455
C 3.88830233 6.03373032 15.77306660
C 12.82560940 1.64733695 2.72411874
H -0.10863431 2.03879472 2.35699135
H -0.70623877 1.29605813 3.60421864
C -0.09907032 7.06345941 2.39990670
C 9.31283128 4.71976386 0.63350429
C -0.00564165 8.38592085 2.80894361
H -0.72176003 8.97368149 2.72244236
C 2.19718583 6.60771532 3.07163247
H 2.91717400 6.02454656 3.15997774
C 1.19241191 8.78771035 3.34722947
H 1.28376821 9.66590740 3.63774626
C 3.69796228 7.07723505 14.86731807
H 4.21567511 7.84867089 14.90134860
C 2.13218833 4.71356482 14.72247877
H 1.62449554 3.93524116 14.66833167
C 12.36974107 0.51314259 1.82993724
H 11.63201446 0.04591880 2.25137936
H 13.09668890 11.36031112 1.71493752
C 2.71162921 6.91537128 13.91932475
H 2.55571005 7.59841343 13.30711049
C 1.94505355 5.75706955 13.85545464
H 1.28538075 5.68819135 13.20317489
C 10.85161441 2.09389728 0.59997667
H 10.04699247 1.68407199 0.95218427
H 5.84422815 2.43828828 16.48049928
C 2.27429560 7.91984503 3.47094637
H 3.06917305 8.23783272 3.83388280
C 11.93025051 1.02858112 0.47056008
H 6.79002189 0.29043641 16.70513430
H 12.69571777 1.40167137 0.00502914
N 2.91704874 11.04461937 14.78584597
C 2.79064299 10.32139827 15.87532582
H 3.55397136 10.19397360 16.39165110
C 4.14318083 0.22615009 14.45375494
H 4.01746326 1.17666925 14.50404636
H 4.40629376 11.46362842 13.56359675
H 4.82727591 11.44066902 15.07401582
C 1.77680744 11.27076946 13.94916433
H 1.05856194 10.69793243 14.22576715
H 2.00630535 11.07676253 13.03721319
H 1.50329728 0.70829749 14.02124870
O 1.75834600 9.80251583 16.26961058
Cd 7.44816113 1.76638144 7.33974818
Cd -1.82321765 3.97346856 15.72165200
Cd 1.49508131 9.71331856 9.42405944
Cl 6.70325232 3.20145874 9.17902287
Cl 2.23163110 2.53839126 0.79711905
Cl 2.23999012 8.27824126 7.58478476
Cl 8.40279551 2.92491276 5.46550420
Cl -0.86858326 2.81493724 13.84740801
Cl 0.54044693 8.55478724 11.29830343
N 9.87103720 9.81330675 8.42247223
N 5.39941598 7.40624325 0.04056841
N -0.92779476 1.66639325 8.34133540
H 10.17501514 9.02993202 8.23773507
H 0.90363636 8.18961798 16.61963888
H -1.23177269 2.44976798 8.52607256
N 8.65319870 0.16806281 8.28400318
N -0.61818008 5.57178719 16.66590699
N 0.29004375 11.31163719 8.47980445
C 5.17158584 10.90560020 6.86980837
C -4.09979294 6.31394980 15.25171218
C 3.77165660 0.57409980 9.89399926
C 5.88119025 9.83282224 7.61697127
C -3.39018853 7.38672776 15.99887509
C 3.06205219 1.64687776 9.14683636
H 5.21347562 9.21131128 7.94604482
H -4.05790316 8.00823872 16.32794863
H 3.72976683 2.26838872 8.81776281
H 6.29930897 10.23989240 8.39196210
H 1.82768775 6.97965760 0.01005828
H 2.64393348 1.23980760 8.37184553
C 8.20962260 9.88861358 6.56018084
C -1.06175618 7.33093642 14.94208465
C 0.73361985 1.59108642 10.20362679
H 8.84651767 9.35365956 6.06179284
H -0.42486111 7.86589044 14.44369665
H 0.09672478 2.12604044 10.70201479
H 7.93221828 10.61987047 5.98635570
H -1.33916050 6.59967953 14.36825952
H 1.01102417 0.85982953 10.77745192
N 3.91127585 10.74121090 6.40880366
N 8.38289707 6.47833910 14.79070747
N 5.03196660 0.73848910 10.35500397
H 3.45049982 10.01603825 6.45238956
H 7.92212104 7.20351175 14.83429337
H 5.49274263 1.46366175 10.31141807
C 6.96535051 9.01018694 6.87114947
C -2.30602827 8.20936306 15.25305328
C 1.97789193 2.46951306 9.89265816
C 6.45578545 8.46742672 5.52468044
C -2.81559333 8.75212328 13.90658426
C 2.48745699 3.01227328 11.23912719
H 6.09149924 9.20442346 5.00902572
H -3.17987954 8.01512654 13.39092953
H 2.85174320 2.27527654 11.75478191
H 7.20716833 8.10581617 5.02914229
H -2.06421045 9.11373383 13.41104610
H 1.73607411 3.37388383 11.73466534
C 10.29422047 10.61527859 9.45529042
C 5.82259924 6.60427141 1.07338660
C -1.35097802 0.86442141 7.30851721
N 5.61633998 0.65158777 6.62874481
N -3.65503880 5.08826223 15.01064863
N 3.32690247 10.82811223 10.13506282
C 3.48725919 0.45804003 5.85408926
C 7.95888042 5.28180997 14.23599307
C 5.45598325 11.02165997 10.90971837
C 9.52656133 0.29388032 9.37264484
C 5.05494011 5.44596968 0.99074103
C -0.58331889 11.18581968 7.39116278
C 5.38901182 7.38718695 5.65778507
C -3.88236695 9.83236305 14.03968889
C 3.55423062 4.09251305 11.10602255
H 4.58025553 7.77864472 6.02491246
H 9.05187676 9.44090528 14.40681627
H 4.36298691 3.70105528 10.73889517
H 5.17786000 7.03590813 4.77768517
H 9.64948122 10.18364187 13.15958899
H 3.76538245 4.44379187 11.98612245
C 4.57069154 1.32360941 5.98199711
C 9.04231277 4.41624059 14.36390093
C 4.37255090 10.15609059 10.78181051
C 8.90178994 10.45961386 7.74839952
C -0.36958884 6.75993614 16.13030334
C 0.04145250 1.02008614 9.01540810
C 4.47726287 2.64607085 5.57296021
C 8.94888409 3.09377915 13.95486402
C 4.46597958 8.83362915 11.19084742
H 5.19338125 3.23383149 5.65946145
H 9.66500247 2.50601851 14.04136527
H 3.74986119 8.24586851 11.10434617
C 2.27443539 0.86786532 5.31027134
C 6.74605661 4.87198468 13.69217516
C 6.66880705 10.61183468 11.45353629
H 1.55444722 0.28469656 5.22192608
H 6.02606844 5.45515344 13.60382989
H 7.38879522 11.19500344 11.54188155
C 3.27920931 3.04786035 5.03467434
C 7.75083053 2.69198965 13.41657816
C 5.66403313 8.43183965 11.72913328
H 3.18785301 3.92605740 4.74415756
H 7.65947423 1.81379260 13.12606137
H 5.75538943 7.55364260 12.01965007
C 9.71690139 1.33738505 10.27839337
C 5.24528017 4.40246495 1.89648956
C -0.77365895 10.14231495 6.48541426
H 9.19918856 2.10882089 10.24436284
H 4.72756734 3.63102911 1.86245903
H -0.25594611 9.37087911 6.51944479
C -2.46032467 10.45341482 10.42323267
C 6.81105411 6.76613518 2.04132885
C 11.40356711 1.02628518 6.34057496
H -1.95263187 9.67509116 10.47737977
H 7.31874691 7.54445884 2.09547595
H 10.89587432 1.80460884 6.28642786
C 5.84488016 6.25299259 6.55196657
C -3.42649862 10.96655741 14.93387039
C 3.09836229 5.22670741 10.21184105
H 6.58260676 5.78576880 6.13052445
H -2.68877202 11.43378120 14.51242826
H 2.36063568 5.69393120 10.63328318
H 5.11793232 5.62046112 6.66696629
H -4.15344646 0.11938888 15.04887011
H 3.82531012 5.85923888 10.09684133
C -3.03976554 1.17552128 11.22638669
C 6.23161324 4.56432872 2.84448288
C 11.98300798 10.30417872 5.53742094
H -2.88384639 1.85856343 11.83860095
H 6.38753239 3.88128657 3.45669713
H 11.82708883 9.62113657 4.92520668
C -2.27318989 0.01721955 11.29025680
C 6.99818889 5.72263045 2.90835299
C 11.21643233 11.46248045 5.47355083
H -1.61351708 11.42804135 11.94253655
H 7.65786169 5.79150865 3.56063274
H 10.55675953 0.05165865 4.82127107
C 7.36300681 7.83374728 7.78192714
C -1.90837196 9.38580272 16.16383095
C 1.58023563 3.64595272 8.98188049
H 8.16762875 7.42392199 7.42971954
H -1.10375003 9.79562801 15.81162335
H 0.77561369 4.05577801 9.33408809
H 7.57063552 8.17813828 8.66521216
H 3.09901430 9.04141172 0.28330835
H 1.37260692 3.30156172 8.09859546
C 2.19732562 2.17999503 4.91095744
C 6.66894685 3.55985497 13.29286126
C 6.74591682 9.29970497 11.85285018
H 1.40244817 2.49798272 4.54802101
H 5.87406940 3.24186728 12.92992482
H 7.54079427 8.98171728 12.21578662
C 6.28437072 6.76843112 7.91134373
C -2.98700806 10.45111888 16.29324755
C 2.65887173 4.71126888 8.85246389
H 6.62484177 6.03028641 8.44057714
H 2.15322055 11.18926359 0.05867333
H 2.31840067 5.44941359 8.32323049
H 5.51890345 7.14152137 8.37687467
H -3.75247533 10.07802863 16.75877848
H 3.42433899 4.33817863 8.38693296
N 10.49781493 5.30476937 10.35986548
N 6.02619371 0.43508063 1.97796166
N -1.55457248 6.17493063 6.40394215
C 10.62422067 4.58154827 9.27038562
C 6.15259945 1.15830173 0.88848180
C -1.68097823 6.89815173 7.49342201
H 9.86089230 4.45412360 8.75406034
H 5.38927108 1.28572640 0.37215653
H -0.91764986 7.02557640 8.00974728
C 9.27168283 5.96600009 10.69195650
C 4.80006161 11.25354991 2.31005269
C -0.32844039 5.51369991 6.07185112
H 9.39740040 6.91651925 10.64166508
H 4.92577918 10.30303075 2.25976127
H -0.45415796 4.56318075 6.12214255
H 9.00856990 5.72377842 11.58211469
H 4.53694868 0.01607158 3.20021088
H -0.06532746 5.75592158 5.18169294
H 8.58758776 5.70081902 10.07169562
H 4.11596654 0.03903098 1.68979181
H 0.35565468 5.77888098 6.69211200
C -2.10494377 5.53091946 11.19654711
C 7.16643501 0.20893054 2.81464330
C 11.04818622 5.94878054 5.56726051
H -1.38669827 4.95808243 10.91994429
H 7.88468051 0.78176757 2.53804047
H 10.32994072 6.52161757 5.84386334
H -2.33444168 5.33691253 12.10849825
H 6.93693710 0.40293747 3.72659444
H 11.27768413 6.14278747 4.65530938
H -1.83143361 6.44814749 11.12446274
H 7.43994516 10.77140251 2.74255893
H 10.77467606 5.03155251 5.63934489
O -2.08648233 4.06266583 8.87610086
O 7.18489645 1.67718417 0.49419705
O 11.02972477 7.41703417 7.88770676
Tv 13.74300000 0.00000000 0.00000000
Tv 0.00000000 11.47970000 0.00000000
Tv -4.79975756 0.00000000 16.76380763
C H O N 0
6-31g*
****
Cd 0
SDD
****
Cd 0
SDD
以下是出错信息
======================================================================================================
Pseudopotential Parameters
======================================================================================================
Center Atomic Valence Angular Power
Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient
======================================================================================================
Unrecognized atomic symbol ****
Error termination via Lnk1e in C:\G09W\l301.exe at Sun Dec 25 00:58:53 2016.
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 1 Scr= 1
表示完全看不懂
3个Tv被判定为不可识别的元素。
tv是周期性体系写法，就是膺势写法那，星号和第一个cd 0之间不能有空格