%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1b-2b_2Br
#p SCRF=(PCM,Solvent=dichloroethane) BP86/genecp temperature=273.15 opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 P                  7.84365600   12.80197700    8.31401000
 Fe                 8.47134500   17.17689600   11.12430900
 Au                 8.15861800   14.75760100    7.04668000
 C                  7.61146100   11.72322200   10.89057500
 H                  7.12531900   10.88567400   10.38599900
 C                  7.92770700   11.58767600   12.24771400
 H                  7.65941400   10.66945200   12.77992400
 C                  8.61403500   12.62379800   12.90203000
 H                  8.90644000   12.52122200   13.95233700
 C                  8.89349400   13.80689200   12.21130200
 H                  9.38228600   14.64230000   12.72170900
 C                  8.74597100   15.31959100   10.25006200
 C                  9.74296400   17.30516600    9.55638100
 H                 10.49934900   18.07639700    9.41462000
 C                  9.97003700   16.07932800   10.26163600
 H                 10.90383500   15.77212600   10.73448400
 C                  7.83939400   16.92458800   13.06868600
 H                  7.63567100   15.96281800   13.54162600
 C                  7.76172600   16.09987700    9.54031900
 H                  6.72394800   15.79703800    9.44047900
 C                  8.36481800   17.34432400    9.08706500
 C                  8.94056000   18.81160500   12.26067700
 H                  9.72468900   19.52841900   12.01066900
 C                  9.10991900   17.60102700   13.02557200
 H                 10.04591700   17.24066200   13.45640200
 C                  7.56727800   18.87662900   11.83165700
 H                  7.13662100   19.64366700   11.18461100
 C                  8.62315300   19.54330300    7.95712200
 H                  9.61392400   19.60689700    8.41483000
 C                  7.79370400   18.43174400    8.25634800
 C                  6.88741700   17.71127900   12.33405900
 H                  5.83923500   17.45589800   12.18576000
 C                  6.12020900   19.43900400    6.76569800
 H                  5.12136900   19.39407900    6.31723800
 C                  6.96889300   20.51241800    6.46890700
 H                  6.64520300   21.29982200    5.78084600
 C                  6.49645900   18.40986700    7.65891200
 C                  4.92737600   17.26325400    9.25197700
 H                  5.36364000   17.85589900   10.05930400
 C                  5.44402500   17.39378500    7.95027600
 C                  3.89827400   16.34778000    9.52194800
 C                  3.81680900   15.74031600    7.18850800
 C                  3.31821600   15.59451600    8.49183100
 H                  2.51550800   14.88564200    8.70680600
 C                  8.22498100   20.57020600    7.09385300
 H                  8.89946700   21.41268100    6.90670700
 C                  4.87696600   16.61805200    6.91854600
 H                  5.27195000   16.69127400    5.90262500
 C                  3.52258100   16.08708800   10.95772200
 C                  3.17415400   14.97320700    6.05834100
 F                  4.45917000   15.27319300   11.55028400
 F                  3.48910900   17.23682300   11.69700000
 F                  2.31836800   15.47462000   11.08856600
 F                  2.06681200   15.61416800    5.58325100
 F                  4.02290700   14.80726600    5.00386400
 F                  2.76677300   13.72838300    6.45781100
 C                  9.34204600   11.67852500    7.89929500
 C                  9.39524900   11.50939500    6.36523800
 H                  9.43187700   12.48146600    5.84248500
 H                 10.30537500   10.94269100    6.09636900
 H                  8.52727200   10.94417900    5.98410600
 C                 10.58033000   12.45746000    8.40874600
 H                 10.60506900   13.50138100    8.04855300
 H                 10.61218300   12.48484900    9.51192800
 H                 11.49653400   11.95174000    8.05156800
 C                  9.33534100   10.29108700    8.57410900
 H                 10.26392900    9.76491600    8.28263900
 H                  9.33284200   10.36814400    9.67347100
 H                  8.48805900    9.66278000    8.26056400
 C                  6.13490100   12.08379900    7.82035100
 C                  5.84661100   12.52263300    6.36352000
 H                  4.85685900   12.13337800    6.06468100
 H                  5.81488000   13.62040000    6.26398200
 H                  6.59644500   12.14115800    5.65004100
 C                  5.99082300   10.55000500    7.89575800
 H                  4.94690200   10.28949100    7.63912000
 H                  6.64453100   10.04053400    7.16838900
 H                  6.18919100   10.13504600    8.89641300
 C                  5.12343500   12.77659200    8.76040400
 H                  4.10209700   12.62197400    8.36964600
 H                  5.16959800   12.38645700    9.79007500
 H                  5.29860500   13.86580100    8.79808900
 C                  7.93057900   12.89555300   10.16158100
 C                  8.52068000   13.99029200   10.85915100
 C                  8.51418300   16.15987700    5.47981600
 C                  7.53018700   16.10982900    4.38840500
 C                  7.39100000   14.91345500    3.64469900
 C                  6.68441500   17.20181000    4.09489200
 C                  6.44511000   14.82692100    2.61346600
 H                  8.02578500   14.05549200    3.89305000
 C                  5.73064100   17.10416200    3.07015800
 H                  6.77705200   18.11812700    4.68387700
 C                  5.60835800   15.91950900    2.32488800
 H                  4.86024200   15.84463300    1.52875900
 C                  9.67543500   16.71279100    5.67753200
 C                 10.91424800   16.63476300    6.48392000
 H                 11.25416200   17.63552200    6.80522200
 H                 10.71286800   16.06301700    7.40499700
 C                 12.01401800   15.95025000    5.63577400
 C                 12.14286000   16.78122500    4.32028800
 H                 12.86639700   17.60165800    4.47247300
 H                 12.55182500   16.13218000    3.52828200
 C                 13.33581100   15.94712800    6.43120700
 H                 13.61061000   16.99124700    6.68170900
 H                 14.14339500   15.51539600    5.81097100
 C                 11.60104600   14.50604600    5.29559600
 H                 10.66107500   14.49598500    4.70254100
 H                 11.40409000   13.94416000    6.23034900
 O                 12.65778800   13.89839900    4.55312000
 O                 13.18246200   15.22783500    7.66234600
 C                 12.35798000   12.54447800    4.22291500
 H                 13.18398200   12.17362300    3.59528500
 H                 12.28161800   11.91224500    5.13299800
 H                 11.40374700   12.46130700    3.65942300
 C                 13.87870600   13.97720600    7.69190600
 H                 13.60248300   13.48624300    8.63890400
 H                 13.59341800   13.32457600    6.84387300
 H                 14.97849100   14.12457400    7.66746100
 C                 10.79875800   17.33667700    3.89178000
 H                 10.21526000   16.74953700    3.17032800
 C                 10.36969300   18.63115700    4.14525500
 C                 11.11386800   19.60814300    5.01551400
 H                 12.10841000   19.26736800    5.33830200
 H                 11.22916100   20.56922300    4.48134600
 H                 10.50967400   19.82671800    5.91542500
 C                  9.15070400   19.20263000    3.47594400
 H                  9.47483000   20.00895600    2.78841400
 H                  8.58849400   18.45352000    2.90027200
 H                  8.47904600   19.67382000    4.21631800
 Br                 6.28372135   13.20550048    1.61694747
 Br                 4.59616884   18.59550922    2.70008182

95 119 F
95 121 F

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****

Au Fe 0
SDD
Br 0
LANL2DZ

-—link1-- 
%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1b-2b_2Br
#p geom=checkpoint guess=read SCRF=(PCM,Solvent=dichloroethane) BP86/genecp temperature=273.15 opt=(ts, noeigentest, calcfc, modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1

95 119 A
95 121 A

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****

Au Fe 0
SDD
Br 0
LANL2DZ




