前の続き
一つだけ虚の振動数が出てくるはずだけど出てこない...気を取り直してIRC計算をする。
IRC計算をするためには、RUNTYP=IRC
$IRC FORWRD=.T. NPOINT=40 MXOPT=40 STRIDE=0.20 SADDLE=.T. $END
$ZMAT IZMAT(1)=1,1,2, 1,2,3, 2,1,2,3 $END
を加える。
FORWRD=.T. だと遷移状態から生成側に、Fだと反応側への計算をする。
SADDLE=.T.で遷移状態からの計算を始める。
IZMATは3N-6個（直線分子以外）用意する。
今度は振動計算で得られたpunファイルから$VECと$HESSをコピーする。
$CONTRL ICHARG=1 MULT=1 SCFTYP=RHF RUNTYP=IRC
COORD=ZMTMPC MAXIT=200 NZVAR=3 MPLEVL=2 $END
$SYSTEM TIMLIM=600000 MWORDS=10 $END
$SCF DIRSCF=.T. DAMP=.T. NPUNCH=0 $END
$BASIS GBASIS=CC-PVDZ EXTFIL=.T. $END
$GUESS GUESS=MOREAD NORB=35 $END
$IRC FORWRD=.T. NPOINT=40 MXOPT=40 STRIDE=0.20 SADDLE=.T. $END
$ZMAT IZMAT(1)=1,1,2, 1,2,3, 2,1,2,3 $END
$DATA
Winmostar
C1
C 0 0 0 0 0 0 0 0 0
O 1.163375 1 0 0 0 0 1 0 0
H 1.312763 1 66.38151 1 0 0 1 2 0
$END
MP2 NATURAL ORBITALS, E(MP2)= -113.1532242831
$VEC
1 1-9.96386712E-01 8.99555016E-03 1.28802364E-02-1.14872276E-02 7.83273319E-04
1 2 0.00000000E+00-3.10512298E-03 7.15354858E-04 0.00000000E+00-5.31796464E-04
1 3 3.00492438E-03 2.75664500E-03-3.30110304E-04 0.00000000E+00 0.00000000E+00
1 4 9.12846562E-02-2.47867332E-03-9.78543971E-04 1.18973986E-03-2.13949168E-03
1 5 0.00000000E+00-5.67065192E-04-1.81600615E-03 0.00000000E+00-1.92516437E-04
1 6-2.57028469E-04-2.55397326E-04 4.32497375E-05 0.00000000E+00 0.00000000E+00
1 7 4.29726397E-03 1.04613831E-03-7.45593750E-04-6.39297758E-04 0.00000000E+00
2 1 9.15812387E-02 3.80316237E-04 2.93919711E-04 1.95421942E-03 2.90493063E-04
2 2 0.00000000E+00 1.00703756E-03 3.15746121E-04 0.00000000E+00-6.97453816E-04
2 3-2.15754133E-04-1.71087223E-04 5.19239773E-05 0.00000000E+00 0.00000000E+00
2 4 9.96929754E-01-3.43752738E-03-9.80684256E-03-6.62970890E-03 5.86615708E-04
2 5 0.00000000E+00-1.53128830E-03 2.46925939E-05 0.00000000E+00-4.74726225E-04
2 6-1.43654015E-03-1.22050577E-03-2.12597749E-05 0.00000000E+00 0.00000000E+00
2 7-4.45854153E-05-6.25596548E-04 9.62386891E-05-8.95496405E-05 0.00000000E+00
3 1 1.42976839E-03-2.28905908E-01-1.68308752E-01-3.78150340E-02-1.75238975E-02
3 2 0.00000000E+00 2.01254241E-02-3.57927241E-03 0.00000000E+00-2.46021602E-02
3 3 7.70954578E-03 1.21120591E-02-1.09306940E-03 0.00000000E+00 0.00000000E+00
3 4-9.56538676E-03-4.38928569E-01-3.77637512E-01-2.17441222E-02-1.70321950E-03
3 5 0.00000000E+00-5.44341120E-02 2.41077014E-03 0.00000000E+00-8.78363542E-03
3 6-4.76157189E-04 4.68192259E-03 1.32758877E-03 0.00000000E+00 0.00000000E+00
3 7-9.53035395E-02-1.32881759E-02-1.68917869E-04 1.58991725E-02 0.00000000E+00
4 1-3.91715186E-02-4.23298559E-01-3.45643717E-01 1.16648688E-02-5.29110978E-02
4 2 0.00000000E+00 3.84082601E-02-3.90791170E-02 0.00000000E+00 3.37091409E-03
4 3-1.00198944E-02 3.59374897E-03-3.97466862E-03 0.00000000E+00 0.00000000E+00
4 4 1.57316365E-02 2.39865775E-01 3.93565664E-01 3.54710946E-01 2.49261575E-02
4 5 0.00000000E+00 1.40744805E-01 3.61576919E-02 0.00000000E+00-2.35545215E-02
4 6 4.98632142E-03 2.33851071E-03 1.65106647E-03 0.00000000E+00 0.00000000E+00
4 7-1.30532854E-01 1.07862630E-02 1.71950396E-02 1.80745710E-02 0.00000000E+00
5 1-1.86167964E-02-9.49352598E-02-3.45876497E-01 4.98569193E-01-5.06589616E-02
5 2 0.00000000E+00 9.18649601E-02-2.29650674E-02 0.00000000E+00 6.06920973E-02
5 3-3.78801719E-02-2.49642692E-02 5.27690036E-03 0.00000000E+00 0.00000000E+00
5 4-1.64328400E-03 1.08079130E-01 1.21954007E-02-4.77489373E-01-3.77068225E-04
5 5 0.00000000E+00-2.09693419E-01 1.51549628E-02 0.00000000E+00 2.98087371E-02
5 6-9.87806352E-03-8.53191865E-03-3.16327422E-04 0.00000000E+00 0.00000000E+00
5 7-1.08256252E-01-6.44506621E-02 1.30821800E-02 2.01313974E-03 0.00000000E+00
6 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 2-3.38109995E-01 0.00000000E+00 0.00000000E+00-1.25736822E-01 0.00000000E+00
6 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-6.43940979E-02-9.88839345E-03
6 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 5-5.64098190E-01 0.00000000E+00 0.00000000E+00-3.17041658E-01 0.00000000E+00
6 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.04084752E-02-4.53585521E-03
6 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.08877140E-02
7 1-1.05609642E-02-1.02500717E-01-1.27638189E-01 5.11269993E-02 2.91829749E-01
7 2 0.00000000E+00 2.22406344E-02 7.97605864E-02 0.00000000E+00-1.74453455E-03
7 3 7.04718139E-03-6.18393521E-03 5.31259680E-02 0.00000000E+00 0.00000000E+00
7 4-2.31139923E-03-2.33695198E-02-2.20183648E-02-2.08507553E-02 5.07749254E-01
7 5 0.00000000E+00-1.18641053E-02 2.62150120E-01 0.00000000E+00-3.49616207E-03
7 6 8.83597379E-03-2.83055011E-03-2.80884381E-02 0.00000000E+00 0.00000000E+00
7 7 2.59097936E-01 2.29865432E-02 1.62960391E-02-3.49399918E-02 0.00000000E+00
8 1-4.01276555E-02-2.01598320E-01-6.07394754E-02 1.23284807E-01 5.50031161E-01
8 2 0.00000000E+00-6.30151200E-03 1.53420720E-01 0.00000000E+00-9.31252026E-03
8 3 5.87380555E-02 1.46732257E-02-1.54905974E-02 0.00000000E+00 0.00000000E+00
8 4 1.77160091E-02 3.75267384E-02-4.34965305E-02 4.27787024E-02-6.81486242E-01
8 5 0.00000000E+00 5.45427676E-03-9.41327143E-02 0.00000000E+00-5.76428226E-03
8 6-1.28709246E-02-1.62038414E-03-1.25094625E-02 0.00000000E+00 0.00000000E+00
8 7 2.81745105E-01-9.05691227E-03-3.98060022E-02-3.20610084E-02 0.00000000E+00
9 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 2 5.77866346E-01 0.00000000E+00 0.00000000E+00 1.60080388E-01 0.00000000E+00
9 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.79603893E-02 2.34842023E-02
9 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 5-8.22378527E-01 0.00000000E+00 0.00000000E+00 2.44188908E-01 0.00000000E+00
9 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-6.62199678E-02 1.28634566E-04
9 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.62044998E-02
10 1-9.50708781E-02-3.78020552E-01-1.60902084E-01-8.94923603E-01 8.17176690E-02
10 2 0.00000000E+00-9.53032703E-02 1.12289576E-02 0.00000000E+00-3.15946538E-02
10 3-2.27853931E-02 1.12986526E-03-1.09260512E-02 0.00000000E+00 0.00000000E+00
10 4 6.88284328E-02 3.00329429E-01 4.14848992E-01-8.69432614E-01-6.62811806E-02
10 5 0.00000000E+00 7.55754811E-02 2.86949622E-02 0.00000000E+00-4.52983447E-02
10 6-5.28585210E-03 2.41137733E-02-9.34886446E-03 0.00000000E+00 0.00000000E+00
10 7-7.35156833E-02 7.79725023E-02 6.53550834E-03 2.13209399E-02 0.00000000E+00
11 1-2.02774975E-01-6.44442079E-01 1.61805897E-01 4.03352181E-02-4.86213684E-01
11 2 0.00000000E+00-3.69985236E-02-1.52987779E-01 0.00000000E+00-2.01112323E-02
11 3 1.66256143E-01 7.18663276E-02-3.48114485E-02 0.00000000E+00 0.00000000E+00
11 4-2.39706297E-01-6.81102042E-01 3.92141056E-01-2.50752686E-01-1.38077047E-01
11 5 0.00000000E+00 1.92981560E-01 3.43629581E-02 0.00000000E+00-3.10373850E-02
11 6 2.33128707E-01 3.35473639E-02 7.46773592E-02 0.00000000E+00 0.00000000E+00
11 7 6.06952730E-01 1.09235013E-01 7.10168581E-02-1.00901036E-01 0.00000000E+00
12 1 2.71836320E-02 1.09752430E-02-6.05279912E-01-2.16570289E-01-3.39376912E-01
12 2 0.00000000E+00-1.36271388E-01-7.06911965E-02 0.00000000E+00 2.51374065E-03
12 3 1.13238735E-01-5.49991776E-02 1.63125879E-02 0.00000000E+00 0.00000000E+00
12 4 4.25236661E-01 1.18299246E+00-4.13356169E-01 3.16748588E-01-1.25328525E-01
12 5 0.00000000E+00-6.64878239E-01 5.86872318E-02 0.00000000E+00-2.98124617E-01
12 6-1.15305770E-02-2.45357888E-01 6.96174340E-02 0.00000000E+00 0.00000000E+00
12 7 4.81194522E-01 1.60504753E-02 6.82847227E-03-6.84515857E-02 0.00000000E+00
13 1-2.13637370E-01-5.51006783E-01 5.90674869E-02-8.12603261E-02 2.04022496E-01
13 2 0.00000000E+00 1.02719922E-02-1.18958715E-01 0.00000000E+00-2.58404094E-03
13 3 1.55299663E-01 1.72307745E-01 3.97259844E-01 0.00000000E+00 0.00000000E+00
13 4-5.23197609E-02-8.53397087E-02 2.82116015E-01 1.16316585E-01 1.96077014E-01
13 5 0.00000000E+00-4.05325472E-01-5.01323497E-01 0.00000000E+00-3.06782155E-01
13 6 7.57697330E-02 1.66606699E-01-4.92603958E-01 0.00000000E+00 0.00000000E+00
13 7-7.52585054E-02-4.28540987E-02 3.40931537E-02-7.32578811E-02 0.00000000E+00
14 1-4.04543436E-01-1.16529812E+00 1.12766179E+00 5.19924238E-01-2.66718091E-02
14 2 0.00000000E+00-2.48629141E-01 1.87266080E-01 0.00000000E+00 2.35886558E-01
14 3 1.60918585E-01 2.94893587E-01-9.20156657E-02 0.00000000E+00 0.00000000E+00
14 4 2.57893425E-01 6.62645978E-01-8.57996599E-01-5.61154613E-03 2.02481873E-01
14 5 0.00000000E+00 2.44491025E-01-1.25285999E-01 0.00000000E+00-2.17539477E-02
14 6-2.70400654E-01 4.65429621E-02 5.45929369E-02 0.00000000E+00 0.00000000E+00
14 7-1.65691140E-01 6.68609246E-02-9.38770860E-02 1.18805693E-01 0.00000000E+00
15 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 2-3.22403657E-01 0.00000000E+00 0.00000000E+00 1.72639006E-01 0.00000000E+00
15 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.64449393E-01 1.32222073E-01
15 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 5-2.46558997E-01 0.00000000E+00 0.00000000E+00 5.75959700E-01 0.00000000E+00
15 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.01655874E-01 2.03504652E-01
15 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00315573E-01
16 1 1.05015284E-01 1.52068536E-01 2.01326934E-01 2.32680068E-01-2.56788808E-02
16 2 0.00000000E+00-2.16305968E-01-1.04745981E-01 0.00000000E+00 1.96428511E-01
16 3 1.07776779E-01-2.48136349E-01 2.50779887E-01 0.00000000E+00 0.00000000E+00
16 4 1.32356030E-01 2.64593370E-01-6.31926058E-01-1.58848922E-01 1.89913997E-02
16 5 0.00000000E+00 6.63276024E-01-2.30643554E-01 0.00000000E+00 4.94890306E-01
16 6 1.07660507E-01-5.16910926E-01-2.65755152E-01 0.00000000E+00 0.00000000E+00
16 7 2.24746613E-01 2.33306428E-02 5.18947257E-02-5.77668117E-02 0.00000000E+00
17 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 2-7.17227467E-02 0.00000000E+00 0.00000000E+00-1.87117258E-02 0.00000000E+00
17 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.94969625E-01 4.43202547E-01
17 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 5 1.98268967E-02 0.00000000E+00 0.00000000E+00-1.46002625E-01 0.00000000E+00
17 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.17642636E-01 6.90988988E-01
17 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.23567155E-01
18 1 1.48678208E-02 7.10886915E-02 1.02968476E-01 5.27060769E-02-2.44676564E-01
18 2 0.00000000E+00 1.94530817E-02 1.36041808E-02 0.00000000E+00 1.19628771E-01
18 3-3.22506637E-01 1.59540381E-01 4.95735425E-01 0.00000000E+00 0.00000000E+00
18 4-1.23087405E-02-1.03784631E-02-6.28103077E-02 5.70581310E-02-5.17440690E-01
18 5 0.00000000E+00 3.67893200E-02 5.10152585E-01 0.00000000E+00 1.17409308E-01
18 6-4.98680075E-01 3.24843658E-01-9.78552188E-02 0.00000000E+00 0.00000000E+00
18 7 2.53001015E-03-4.78949147E-02 1.46157231E-02 1.32737576E-01 0.00000000E+00
19 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 2 6.02613380E-01 0.00000000E+00 0.00000000E+00-3.53162966E-01 0.00000000E+00
19 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.75370835E-01 1.02135421E-01
19 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 5 4.06102737E-01 0.00000000E+00 0.00000000E+00-2.32806954E-01 0.00000000E+00
19 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.70449081E-02 1.65613617E-01
19 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-6.15498884E-02
20 1 1.31227817E-01 3.03648851E-01-3.19152342E-01-3.45755001E-01-1.84520089E-01
20 2 0.00000000E+00-1.59732252E-02 5.50577199E-02 0.00000000E+00-7.99621058E-01
20 3 4.41226480E-01-9.08310427E-02-7.21983678E-02 0.00000000E+00 0.00000000E+00
20 4 1.81345085E-01 3.95815131E-01 2.22892573E-01-4.39300972E-01 2.28502020E-01
20 5 0.00000000E+00 2.03687631E-01-3.17234097E-01 0.00000000E+00 2.46782069E-01
20 6-6.12984484E-01 3.31939659E-01-4.71681929E-02 0.00000000E+00 0.00000000E+00
20 7 3.92069875E-01-1.39220895E-01-2.36021774E-01-6.80811377E-02 0.00000000E+00
21 1 6.39328511E-02 1.29728407E-01-2.32694205E-04 2.20084699E-01-3.62536831E-01
21 2 0.00000000E+00 7.47223438E-02 2.54254107E-01 0.00000000E+00 9.70970274E-01
21 3-3.77052215E-01-4.38816312E-01-5.21394459E-01 0.00000000E+00 0.00000000E+00
21 4-2.26405168E-01-5.51181498E-01-2.85248244E-01 4.03118202E-01 2.42793384E-01
21 5 0.00000000E+00 2.61960930E-02-2.12967030E-01 0.00000000E+00-4.64115078E-02
21 6-1.52641828E-01 4.69021600E-01-4.04089254E-01 0.00000000E+00 0.00000000E+00
21 7 5.16681963E-01-2.36886101E-01-8.65701583E-03-1.59193715E-01 0.00000000E+00
22 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 2 1.39158247E-01 0.00000000E+00 0.00000000E+00-9.79898393E-02 0.00000000E+00
22 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.77668083E-01-7.29264174E-01
22 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 5-6.60450158E-02 0.00000000E+00 0.00000000E+00 4.46082002E-02 0.00000000E+00
22 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.52061943E-01 6.74806680E-01
22 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.96865641E-01
23 1 4.62672350E-03-5.82334602E-02 1.57323487E-02 3.05605967E-01 4.38935614E-01
23 2 0.00000000E+00 7.78305265E-03-2.73066427E-01 0.00000000E+00 6.59747728E-01
23 3 4.02213237E-01-5.84983021E-01 5.85777289E-01 0.00000000E+00 0.00000000E+00
23 4-1.47207548E-01-3.29633395E-01-1.85715836E-01 2.54968172E-01-6.68188473E-02
23 5 0.00000000E+00 7.26561460E-02-1.00785656E-01 0.00000000E+00-2.44382410E-01
23 6-4.54972543E-02 3.61875018E-01 6.18061941E-01 0.00000000E+00 0.00000000E+00
23 7-2.48255567E-01 1.25384894E-01-4.14090222E-02 4.35241609E-02 0.00000000E+00
24 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 2-6.83011855E-01 0.00000000E+00 0.00000000E+00 5.10135275E-01 0.00000000E+00
24 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-6.97452766E-01-2.40957566E-01
24 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 5 3.80635339E-02 0.00000000E+00 0.00000000E+00 2.58372653E-01 0.00000000E+00
24 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.88984125E-01 8.53981758E-02
24 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.40269672E-02
25 1-4.10499632E-01-1.00630051E+00-4.91062767E-01-8.23430773E-01 1.28094717E-01
25 2 0.00000000E+00 1.67217593E-01-1.50311230E-01 0.00000000E+00 2.21941335E-01
25 3-1.85757509E-01 4.92947885E-01 9.01531025E-02 0.00000000E+00 0.00000000E+00
25 4-1.79759172E-01-3.54119123E-01 7.92804924E-01 8.46410255E-02 1.75700006E-01
25 5 0.00000000E+00-8.53972303E-01-4.45762084E-01 0.00000000E+00 8.22962028E-01
25 6-4.00640658E-01-3.35336096E-01 3.73416288E-01 0.00000000E+00 0.00000000E+00
25 7 4.47663376E-01-1.24927567E-01-1.15235270E-02-2.62880158E-01 0.00000000E+00
26 1-3.86210201E-01-8.76044188E-01-1.23273624E-01-4.50415898E-01 1.29074087E-01
26 2 0.00000000E+00 1.34408077E-01-3.73113308E-01 0.00000000E+00-3.27972305E-02
26 3 8.10958021E-01-2.46222303E-01-3.98970568E-01 0.00000000E+00 0.00000000E+00
26 4-1.03328375E-01-1.67480022E-01 6.16081649E-01 6.23795995E-02-2.81709579E-01
26 5 0.00000000E+00-7.85543275E-01 8.31968551E-01 0.00000000E+00 4.54103372E-01
26 6-3.67836786E-01-1.49124824E-01-3.84426939E-01 0.00000000E+00 0.00000000E+00
26 7-7.76715276E-01 3.08187196E-01 2.42680783E-01 1.33767984E-01 0.00000000E+00
27 1 3.03642319E-01 7.11059433E-01 1.36564974E-01 3.46146446E-01 4.81171418E-01
27 2 0.00000000E+00-1.81407155E-01-8.83509432E-01 0.00000000E+00-2.30359095E-01
27 3-3.42747918E-01-1.16713575E-02-3.49368004E-01 0.00000000E+00 0.00000000E+00
27 4 3.51343848E-01 8.18556471E-01-8.12430657E-01-8.46838146E-02 1.24311223E-01
27 5 0.00000000E+00 6.33138031E-01-2.27564687E-01 0.00000000E+00-3.63106130E-01
27 6-4.00965143E-01 1.25151915E-01 5.15300354E-02 0.00000000E+00 0.00000000E+00
27 7 7.48969740E-01 2.18329605E-01 6.47511973E-01-1.61541984E-01 0.00000000E+00
28 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 2 1.34746903E-01 0.00000000E+00 0.00000000E+00-3.74316956E-01 0.00000000E+00
28 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.26499245E-01-5.32387577E-01
28 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 5 8.04533035E-02 0.00000000E+00 0.00000000E+00-7.39808946E-02 0.00000000E+00
28 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.86251064E-02-9.98129405E-02
28 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.03137664E+00
29 1-1.32515342E-01-8.74945233E-02-5.36368094E-01-3.48198792E-01 4.35024954E-01
29 2 0.00000000E+00-6.17052796E-01-9.97607730E-02 0.00000000E+00-5.62262707E-01
29 3 2.17187454E-01-2.18078855E-01 2.49772800E-01 0.00000000E+00 0.00000000E+00
29 4-3.57713314E-01-9.31506026E-01 1.46693290E+00-4.08800733E-02 1.16874180E-01
29 5 0.00000000E+00-1.00724016E+00 1.42543292E-02 0.00000000E+00 6.01955867E-01
29 6 4.49297022E-01 2.03882081E-01-6.91790202E-02 0.00000000E+00 0.00000000E+00
29 7-2.02806659E-01-1.24881561E-01 7.74701657E-03 1.17847029E+00 0.00000000E+00
30 1-9.42952335E-02 5.49047653E-02 4.04236321E-01-2.76561360E-01-1.76375631E-01
30 2 0.00000000E+00-6.20026354E-01 8.52366234E-01 0.00000000E+00-1.09065938E+00
30 3-4.75607988E-02-3.57889529E-01 2.73099152E-01 0.00000000E+00 0.00000000E+00
30 4 7.06390991E-03-3.57579995E-01-1.42901490E-01-1.85091293E-01 7.35547449E-02
30 5 0.00000000E+00-3.62819811E-01-8.56224379E-01 0.00000000E+00 7.57177112E-01
30 6 2.89451382E-01 6.32711926E-01 3.01336652E-01 0.00000000E+00 0.00000000E+00
30 7-1.81420365E-01 1.76376617E-01 7.31255797E-01-4.24329654E-01 0.00000000E+00
31 1 4.19004968E-01 6.12002813E-02-2.29750139E+00 2.84836914E-01 1.17983195E-01
31 2 0.00000000E+00-1.10391567E-01-4.83580540E-01 0.00000000E+00 9.75583408E-01
31 3 1.13145335E+00 1.36687319E+00-1.10691222E-01 0.00000000E+00 0.00000000E+00
31 4 3.93917706E-02-4.38441576E-01-1.79536281E+00-4.29107809E-02 4.62385287E-02
31 5 0.00000000E+00 8.23901455E-01-1.70654939E-01 0.00000000E+00 6.11966990E-01
31 6 7.92043914E-01 9.41162789E-01-2.71974005E-03 0.00000000E+00 0.00000000E+00
31 7 2.12801081E-01 8.14149381E-01 2.09102829E-01-9.76689315E-02 0.00000000E+00
32 1 4.12440127E-02 3.64323121E-01 9.94177269E-01-1.81535276E-01-1.12638953E-01
32 2 0.00000000E+00 1.31696756E-01-1.01957261E+00 0.00000000E+00-6.88363142E-01
32 3-1.10224100E+00-3.50340224E-01-4.85730918E-01 0.00000000E+00 0.00000000E+00
32 4 7.96703716E-02-4.18964401E-01-1.87554091E+00-1.31509649E-01-9.74866339E-02
32 5 0.00000000E+00 1.43413373E-01 5.06852387E-01 0.00000000E+00 8.70340375E-01
32 6 8.86023013E-01 9.05118491E-01-1.46910689E-01 0.00000000E+00 0.00000000E+00
32 7 5.10619707E-01 4.74590824E-01-5.77070622E-01-6.75065356E-01 0.00000000E+00
33 1-1.22622908E-01-1.59616255E-01 4.64178101E+00 3.85777194E-01-3.99549537E-02
33 2 0.00000000E+00 2.50286853E+00 1.10820650E+00 0.00000000E+00 2.01076553E-01
33 3-4.04749377E-02-5.57921123E-01 1.93688677E-01 0.00000000E+00 0.00000000E+00
33 4 4.56145287E-01 3.97078455E-01-5.14667785E+00-3.96685973E-02-7.08181470E-02
33 5 0.00000000E+00 1.57202496E+00 9.04609178E-02 0.00000000E+00 5.31801647E-01
33 6 8.29572788E-01 7.94553400E-01 7.53557775E-02 0.00000000E+00 0.00000000E+00
33 7-4.52217626E-02-1.84775385E+00 4.04976505E-01 2.81696034E-01 0.00000000E+00
34 1 2.13333169E-01 4.33454218E-01-2.09654800E-01 6.25683679E-02 4.20020268E-02
34 2 0.00000000E+00 9.52847355E-01-2.88297352E-01 0.00000000E+00 3.92885387E-01
34 3-2.27458624E-01-1.48598426E-01 1.79608111E-01 0.00000000E+00 0.00000000E+00
34 4 2.58842190E-01 4.34111067E-01-2.12096902E+00 1.47409306E-01 1.80022327E-01
34 5 0.00000000E+00 3.32798812E-01-6.11677740E-01 0.00000000E+00 6.05445564E-02
34 6 7.92814654E-02 1.33781190E-01 3.66276933E-02 0.00000000E+00 0.00000000E+00
34 7-3.82494004E-01 1.71996539E+00 2.77528327E-02-1.48989958E-01 0.00000000E+00
35 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35 2 1.18597713E-01 0.00000000E+00 0.00000000E+00-1.21544201E+00 0.00000000E+00
35 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.00730892E-01 4.89251180E-02
35 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
35 5-3.91205896E-01 0.00000000E+00 0.00000000E+00 1.34523904E+00 0.00000000E+00
35 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.36684255E-01-3.14146433E-02
35 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.48903967E-02
$END
$HESS
ENERGY IS -113.1532242831 E(NUC) IS 27.3620017563
1 1 9.81474681E-01-5.70431410E-02-1.03976168E-03-1.06470227E+00 1.05420569E-01
1 2-1.26605094E-03 1.02300257E-01-5.05475072E-02-4.99730899E-05
2 1-5.70431410E-02 1.84452658E-02 7.02811072E-05 3.62709310E-03 1.11666025E-01
2 2-3.25497808E-05 5.34567357E-02-1.28547797E-01-1.24560295E-04
3 1-1.03976168E-03 7.02811072E-05 3.86609028E-05 1.19164435E-03-2.08032300E-04
3 2-4.05611800E-05-1.51882658E-04 1.37751193E-04-4.86127963E-06
4 1-1.06470227E+00 3.62709310E-03 1.19164435E-03 1.07829015E+00-1.76780034E-02
4 2 1.26533692E-03-3.28426811E-02 1.66247762E-02 1.36144644E-05
5 1 1.05420569E-01 1.11666025E-01-2.08032300E-04-1.76780034E-02-7.72930048E-02
5 2-3.08073506E-06-8.79636802E-02-3.40695331E-02-5.33509767E-05
6 1-1.26605094E-03-3.25497808E-05-4.05611800E-05 1.26533692E-03-3.08073506E-06
6 2 3.53096893E-05 7.14022628E-07 3.56305154E-05 1.07345067E-05
7 1 1.02300257E-01 5.34567357E-02-1.51882658E-04-3.28426811E-02-8.79636802E-02
7 2 7.14022628E-07-6.92754421E-02 3.41031574E-02 3.63586317E-05
8 1-5.05475072E-02-1.28547797E-01 1.37751193E-04 1.66247762E-02-3.40695331E-02
8 2 3.56305154E-05 3.41031574E-02 1.60750350E-01 1.77911272E-04
9 1-4.99730899E-05-1.24560295E-04-4.86127963E-06 1.36144644E-05-5.33509767E-05
9 2 1.07345067E-05 3.63586317E-05 1.77911272E-04-5.15580784E-06
$END
ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 5.935
ENERGY WAS LOWERED BY 0.0000226014 HARTREE DURING OPTIMIZATION
CURRENT ENERGY= -113.2072630472, IS HIGHER THAN THE
LAST ENERGY= -113.2072636139
YOU ARE NO LONGER ON A STEEPEST DESCENT PATH!
YOU MAY JUST HAVE PASSED THROUGH A MINIMUM
というエラーが出て計算が途中で終わるけど気にしない。単に最適な構造にたどり着いたことを示している。
*******************************************
***** END OF CONSTRAINED OPTIMIZATION *****
*******************************************
ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 5.334
ENERGY WAS LOWERED BY 0.0000186375 HARTREE DURING OPTIMIZATION
***** NEXT POINT ON IRC FOUND *****
STEP DISTANCE IS 0.19978 SQRT(AMU)-BOHR)
POINT 19 ON THE REACTION PATH
******************************
AT PATH DISTANCE STOTAL = 3.79709 SQRT(AMU)-BOHR
TOTAL ENERGY = -113.2072636139 HARTREE
2 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED
というところを探して、エネルギーや原子間距離をまとめる。