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|
$DATA
ammonia...at the planar transition state
C1 0
N 7.0 0.0000000000 0.0000000000 0.0000000000
AM1 0
H 1.0 -0.4882960784 0.8457536168 0.0000000000
AM1 0
H 1.0 -0.4882960784 -0.8457536168 0.0000000000
AM1 0
H 1.0 0.9765921567 0.0000000000 0.0000000000
AM1 0
$END
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:36:38 2017
ammonia...at the planar transition state
E(R-AM1)= -9.1286961082, E(NUC)= 6.9005995655, 8 ITERS
$VEC
1 1 8.44455746E-01-1.34319222E-11 9.26663139E-17 8.07908421E-17 3.09243428E-01
1 2 3.09243428E-01 3.09243428E-01
2 1 2.54185006E-11 7.35233024E-01-2.43470102E-07-1.30403275E-16-2.76716741E-01
2 2-2.76716423E-01 5.53433164E-01
3 1-5.55111512E-17 2.43470103E-07 7.35233024E-01-5.26511734E-17 4.79287088E-01
3 2-4.79287271E-01 1.83267651E-07
4 1-1.41760388E-16 1.38812466E-16-2.57660923E-16 1.00000000E+00-1.27527167E-16
4 2 2.47127433E-16 9.88280813E-17
5 1 5.35625330E-01 2.51697552E-11 2.03127794E-16 1.06850737E-16-4.87546752E-01
5 2-4.87546752E-01-4.87546752E-01
6 1-0.00000000E+00-4.01289552E-06 6.77814429E-01-1.09726067E-16-5.19890034E-01
6 2 5.19886480E-01 3.55407362E-06
7 1-3.07273096E-11 6.77814429E-01 4.01289552E-06-8.68912302E-17 3.00154547E-01
7 2 3.00160703E-01-6.00315250E-01
$END
MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 0.000000
DIPOLE -0.000000 -0.000000 0.000000
THE VIB 0 GRADIENT RMS = 6.91166360E-06
$GRAD
E= -9.1286961082 GMAX= 0.0000138 GRMS= 0.0000069
N 7. 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
H 1. -6.9122193646E-06 1.1971341203E-05 0.0000000000E+00
H 1. -6.9122171191E-06 -1.1971341203E-05 0.0000000000E+00
H 1. 1.3822792128E-05 0.0000000000E+00 0.0000000000E+00
$END
$HESS
ENERGY IS -9.1286961082 E(NUC) IS 6.9005995655
1 1 7.56809496E-01-6.90907330E-11 0.00000000E+00-1.62442280E-01 1.55563446E-01
1 2 6.90905829E-11-1.62442280E-01-1.55563446E-01 6.90905829E-11-4.31933414E-01
1 3-6.90905830E-11 2.07271749E-10
2 1-6.90907330E-11 7.56809494E-01 0.00000000E+00 1.55571698E-01-3.42091844E-01
2 2-1.38181016E-10-1.55571698E-01-3.42091843E-01 6.90905829E-11 8.63633035E-11
2 3-7.26405449E-02 0.00000000E+00
3 1 0.00000000E+00 0.00000000E+00-6.43024240E-02 0.00000000E+00-1.72726832E-11
3 2 2.13880210E-02 0.00000000E+00 4.31819887E-12 2.13880207E-02 6.90905829E-11
3 3 0.00000000E+00 2.13880211E-02
4 1-1.62442280E-01 1.55571698E-01 0.00000000E+00 1.69365053E-01-1.77492927E-01
4 2-7.77269058E-11 1.55344566E-02-1.49834982E-02 8.63632288E-12-2.24547441E-02
4 3 3.69221018E-02-7.34087070E-11
5 1 1.55563446E-01-3.42091844E-01-1.72726832E-11-1.77492927E-01 3.74351170E-01
5 2-4.31816151E-12 1.49834981E-02-3.51145334E-02 1.29544094E-11 6.94769859E-03
5 3 2.86656691E-03 7.34086321E-11
6 1 6.90905829E-11-1.38181016E-10 2.13880210E-02-7.77269058E-11-4.31816151E-12
6 2-6.99133177E-03-4.31819887E-12 6.47722718E-11-7.17528437E-03 1.29545218E-11
6 3 7.77269058E-11-7.17528430E-03
7 1-1.62442280E-01-1.55571698E-01 0.00000000E+00 1.55344566E-02 1.49834981E-02
7 2-4.31819887E-12 1.69365054E-01 1.77492927E-01-6.90905830E-11-2.24547439E-02
7 3-3.69221017E-02-4.31812401E-12
8 1-1.55563446E-01-3.42091843E-01 4.31819887E-12-1.49834982E-02-3.51145334E-02
8 2 6.47722718E-11 1.77492927E-01 3.74351170E-01-4.31812399E-12-6.94769871E-03
8 3 2.86656683E-03 6.90906953E-11
9 1 6.90905829E-11 6.90905829E-11 2.13880207E-02 8.63632288E-12 1.29544094E-11
9 2-7.17528437E-03-6.90905830E-11-4.31812399E-12-6.99133172E-03-8.63632290E-12
9 3-7.77268684E-11-7.17528436E-03
10 1-4.31933414E-01 8.63633035E-11 6.90905829E-11-2.24547441E-02 6.94769859E-03
10 2 1.29545218E-11-2.24547439E-02-6.94769871E-03-8.63632290E-12 4.76846408E-01
10 3 8.63639774E-12-1.29544918E-10
11 1-6.90905830E-11-7.26405449E-02 0.00000000E+00 3.69221018E-02 2.86656691E-03
11 2 7.77269058E-11-3.69221017E-02 2.86656683E-03-7.77268684E-11 8.63639774E-12
11 3 6.68994272E-02 0.00000000E+00
12 1 2.07271749E-10 0.00000000E+00 2.13880211E-02-7.34087070E-11 7.34086321E-11
12 2-7.17528430E-03-4.31812401E-12 6.90906953E-11-7.17528436E-03-1.29544918E-10
12 3 0.00000000E+00-6.99133216E-03
$END
$DIPDR
-2.77943001E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00-2.77943001E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-7.33847085E+00
1.13776941E+00 3.65974350E-01 0.00000000E+00
3.65646262E-01 7.14988427E-01-8.34438559E-14
6.06556905E-14-5.01859838E-14 2.44520187E+00
1.13776941E+00-3.65974350E-01-2.08001647E-14
-3.65646262E-01 7.14988427E-01 1.53327698E-14
-2.04577241E-13 1.67597707E-13 2.44520187E+00
5.03908289E-01 5.57412938E-14 1.19417127E-13
-2.06829996E-13 1.34905899E+00-6.09498254E-14
1.61169255E-13-1.02537661E-13 2.44520187E+00
$END
----- START OF NORMAL MODES FOR -MOLPLT- PROGRAM -----
ATOMIC MASSES
14.00307 1.00782 1.00782 1.00782
MODE 1 FREQUENCY= 825.17612 (CM**-1)
-4.531364438E-11 -1.550621442E-10 -1.128102952E-01
1.289747942E-10 -2.525716534E-10 5.213489013E-01
6.639727325E-10 -6.278037349E-10 5.213489003E-01
1.366441422E-10 1.185869249E-10 5.213489095E-01
MODE 2 FREQUENCY= 3.88472 (CM**-1)
2.631630230E-06 2.415203176E-01 -2.921590223E-06
-4.114224244E-02 2.177658472E-01 -2.898158846E-06
4.114750552E-02 2.177658471E-01 -2.831137158E-06
2.631587425E-06 2.889984513E-01 -3.053150413E-06
MODE 3 FREQUENCY= 0.01863 (CM**-1)
2.423474200E-01 -2.606605681E-06 -5.596262349E-05
2.423415298E-01 -5.764727897E-06 -5.608350679E-05
2.423398061E-01 1.546630599E-06 -5.608359278E-05
2.423451087E-01 -3.601104769E-06 -5.608358082E-05
MODE 4 FREQUENCY= 0.68094 (CM**-1)
5.598433117E-05 2.910479849E-06 2.422534742E-01
5.544737326E-05 2.600443184E-06 2.427765553E-01
5.651870232E-05 2.601881527E-06 2.427769307E-01
5.598384942E-05 3.528607339E-06 2.427768806E-01
MODE 5 FREQUENCY= 46.87151 (CM**-1)
2.026545244E-07 -2.001871483E-02 -1.929216296E-08
-4.963660689E-01 -3.065656276E-01 -7.596176656E-07
4.963664727E-01 -3.065656271E-01 7.306378063E-07
2.023118958E-07 5.531217706E-01 -3.025723729E-08
MODE 6 FREQUENCY= 69.44873 (CM**-1)
-1.262804131E-11 3.808625445E-08 -3.586836406E-08
6.620325987E-08 7.617638504E-08 -5.073396710E-01
-6.623979181E-08 7.627019608E-08 -2.968506625E-01
2.151719200E-10 -3.813368943E-08 8.041902123E-01
MODE 7 FREQUENCY= 69.44880 (CM**-1)
1.938197204E-11 3.981386289E-09 -5.994944806E-08
5.230585531E-07 3.060400992E-07 -6.356863044E-01
-5.233423318E-07 3.063056983E-07 7.572120723E-01
6.034285742E-12 -5.994587409E-07 -1.215259447E-01
MODE 8 FREQUENCY=1691.24166 (CM**-1)
-7.971306165E-02 8.067863998E-07 -2.377524210E-11
5.723108491E-01 3.517725418E-01 -6.295244926E-10
5.723179717E-01 -3.517759049E-01 -2.297571624E-10
-3.702575229E-02 -7.848155944E-06 -4.224073805E-10
MODE 9 FREQUENCY=1691.28588 (CM**-1)
-8.069373214E-07 -7.970748777E-02 4.949630164E-13
3.518022315E-01 1.660869066E-01 5.006400837E-10
-3.517906456E-01 1.660797856E-01 -3.486594846E-10
-3.746095528E-07 7.754174396E-01 -1.481228192E-11
MODE 10 FREQUENCY=3639.71534 (CM**-1)
-2.108045441E-08 -7.954128000E-02 -1.896979954E-13
-3.525404044E-01 5.719524841E-01 1.314635078E-10
3.525404929E-01 5.719526723E-01 -5.343136624E-11
2.044520251E-07 -3.872662499E-02 2.055571700E-10
MODE 11 FREQUENCY=3639.78162 (CM**-1)
-7.953882960E-02 2.110143013E-08 7.804043576E-12
1.655330577E-01 -3.537881602E-01 3.468221859E-11
1.655328716E-01 3.537878570E-01 -5.182362494E-11
7.740800812E-01 1.021427839E-08 -2.554698117E-10
MODE 12 FREQUENCY=3661.47607 (CM**-1)
-1.970998267E-04 -9.660744499E-11 3.881800318E-12
-2.871305079E-01 4.971989731E-01 -5.502602532E-12
-2.871305073E-01 -4.971989721E-01 4.200409588E-11
5.770040918E-01 -1.603636894E-11 -9.743855607E-11
----- END OF NORMAL MODES FOR -MOLPLT- PROGRAM -----
----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
ammonia...at the planar transition state
GAUSSIAN 4 MOL ORBITALS 0 PRIMITIVES 4 NUCLEI
N 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 7.0
H 2 (CENTRE 2) -0.92274579 1.59824259 0.00000000 CHARGE = 1.0
H 3 (CENTRE 3) -0.92274579 -1.59824259 0.00000000 CHARGE = 1.0
H 4 (CENTRE 4) 1.84549158 0.00000000 0.00000000 CHARGE = 1.0
CENTRE ASSIGNMENTS
TYPE ASSIGNMENTS
EXPONENTS
MO 1 OCC NO = 2.00000000 ORB. ENERGY = -1.18484861
MO 2 OCC NO = 2.00000000 ORB. ENERGY = -0.59383149
MO 3 OCC NO = 2.00000000 ORB. ENERGY = -0.59382818
MO 4 OCC NO = 2.00000000 ORB. ENERGY = -0.35154040
END DATA
RHF ENERGY = -9.1286961082 VIRIAL(-V/T) = 0.00000000
----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
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