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molecule.gradient
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molecule.gradient
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$grad
cycle = 1 SCF energy = -29.27531728927 |dE/dxyz| = 0.119443
5.79851122983034 2.39690971920732 -5.82012969669600 O
4.64341613615610 2.65088891035631 -3.81749243612949 C
5.63741207770645 2.16900874857810 -1.13285301718746 C
4.30078989250117 -0.00466762352781 -0.20310776387420 O
4.86808567511222 4.42985818681274 0.50635211509205 C
2.68545200117562 5.19041626018873 0.76099271038465 O
8.45429453084942 1.68278221671326 -0.85493099603953 C
10.37680740373203 3.10797586537950 -2.41694081612830 C
9.92219598993209 0.41180911707729 -2.81142114464281 N
2.66935153459385 3.30938287574155 -3.90001677599167 H
4.74765342919016 -0.26718837676008 1.55826816236202 H
6.41497768620402 5.37545824231157 1.53360723643572 H
8.97336450276016 1.21736156948049 1.07457386350417 H
12.18242181854561 3.60848872674647 -1.59797130824029 H
9.72819670597855 4.36589095749434 -3.89916639923559 H
11.35428713895319 -0.66811267135956 -2.10806508105909 H
2.2467811236892E-02 -6.0831930550450E-03 -5.4356465363945E-02
-2.3233857407561E-02 6.3626919408552E-03 5.3765427659685E-02
1.9705281724772E-03 1.1953619073781E-02 -4.1309862324719E-03
3.4140636392816E-04 -7.7255441525790E-03 1.4477703651160E-03
4.6231613771362E-02 -2.1368664477100E-02 -4.0658464479944E-03
-4.7251331052062E-02 1.9667704365101E-02 7.6998231713573E-03
-2.3382519195111E-02 -9.1187538703655E-03 1.6913077700620E-02
8.2990311831055E-03 1.7235226819851E-02 -5.9132818319752E-03
6.4441270718070E-03 -1.3477760097768E-02 -1.7806365947177E-03
-1.1018882478042E-04 2.8613513059781E-03 -8.4349722483477E-03
2.0427963605285E-03 -4.6326056809370E-04 6.1339698794661E-03
-1.8778797519987E-03 1.9411617457681E-03 9.9233052902088E-04
1.0094262102435E-03 -2.5736752556563E-03 -4.4996918374088E-03
1.5605801522243E-03 -3.9778760621465E-03 -3.3219345015087E-03
1.9361005047990E-04 4.5318277969573E-03 -1.8571043008225E-03
5.2948456584651E-03 2.3514449046172E-04 1.4085200539260E-03
$end