LC VQZ G2
This commit is contained in:
parent
874da225c0
commit
de88456a86
9
G09/Large_core/Molecules/vqz/BeH.inp
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9
G09/Large_core/Molecules/vqz/BeH.inp
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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G2
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0,2
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Be
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H,1,RBEH
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RBEH=1.34380733
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4779
G09/Large_core/Molecules/vqz/BeH.out
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4779
G09/Large_core/Molecules/vqz/BeH.out
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G09/Large_core/Molecules/vqz/BeH.xyz
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G09/Large_core/Molecules/vqz/BeH.xyz
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0,2
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Be
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H,1,RBEH
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RBEH=1.34380733
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14
G09/Large_core/Molecules/vqz/C2H2.inp
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14
G09/Large_core/Molecules/vqz/C2H2.inp
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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G2
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0,1
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C
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C,1,CC
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X,2,1.,1,90.
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H,2,CH,3,90.,1,180.,0
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X,1,1.,2,90.,3,180.,0
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H,1,CH,5,90.,2,180.,0
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CC=1.1989086
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CH=1.06216907
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16146
G09/Large_core/Molecules/vqz/C2H2.out
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16146
G09/Large_core/Molecules/vqz/C2H2.out
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10
G09/Large_core/Molecules/vqz/C2H2.xyz
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10
G09/Large_core/Molecules/vqz/C2H2.xyz
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0,1
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C
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C,1,CC
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X,2,1.,1,90.
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H,2,CH,3,90.,1,180.,0
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X,1,1.,2,90.,3,180.,0
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H,1,CH,5,90.,2,180.,0
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CC=1.1989086
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CH=1.06216907
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15
G09/Large_core/Molecules/vqz/C2H4.inp
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15
G09/Large_core/Molecules/vqz/C2H4.inp
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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G2
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0,1
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C
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C,1,RCC
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H,1,RCH,2,HCC
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H,1,RCH,2,HCC,3,180.,0
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H,2,RCH,1,HCC,3,0.,0
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H,2,RCH,1,HCC,3,180.,0
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RCC=1.32718886
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RCH=1.08577456
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HCC=121.95017938
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28536
G09/Large_core/Molecules/vqz/C2H4.out
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28536
G09/Large_core/Molecules/vqz/C2H4.out
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11
G09/Large_core/Molecules/vqz/C2H4.xyz
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11
G09/Large_core/Molecules/vqz/C2H4.xyz
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0,1
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C
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C,1,RCC
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H,1,RCH,2,HCC
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H,1,RCH,2,HCC,3,180.,0
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H,2,RCH,1,HCC,3,0.,0
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H,2,RCH,1,HCC,3,180.,0
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RCC=1.32718886
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RCH=1.08577456
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HCC=121.95017938
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17
G09/Large_core/Molecules/vqz/C2H6.inp
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G09/Large_core/Molecules/vqz/C2H6.inp
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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G2
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0,1
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C
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C,1,AA
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H,1,AH,2,HAA
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H,1,AH,2,HAA,3,120.,0
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H,1,AH,2,HAA,3,-120.,0
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H,2,AH,1,HAA,3,180.,0
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H,2,AH,1,HAA,6,120.,0
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H,2,AH,1,HAA,6,-120.,0
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AA=1.53003633
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AH=1.09484731
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HAA=111.3741399
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44520
G09/Large_core/Molecules/vqz/C2H6.out
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44520
G09/Large_core/Molecules/vqz/C2H6.out
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13
G09/Large_core/Molecules/vqz/C2H6.xyz
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G09/Large_core/Molecules/vqz/C2H6.xyz
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0,1
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C
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C,1,AA
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H,1,AH,2,HAA
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H,1,AH,2,HAA,3,120.,0
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H,1,AH,2,HAA,3,-120.,0
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H,2,AH,1,HAA,3,180.,0
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H,2,AH,1,HAA,6,120.,0
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H,2,AH,1,HAA,6,-120.,0
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AA=1.53003633
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AH=1.09484731
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HAA=111.3741399
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9
G09/Large_core/Molecules/vqz/CH.inp
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9
G09/Large_core/Molecules/vqz/CH.inp
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@ -0,0 +1,9 @@
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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G2
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0,2
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C
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H,1,RCH
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RCH=1.13062603
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4761
G09/Large_core/Molecules/vqz/CH.out
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4761
G09/Large_core/Molecules/vqz/CH.out
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5
G09/Large_core/Molecules/vqz/CH.xyz
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5
G09/Large_core/Molecules/vqz/CH.xyz
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0,2
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C
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H,1,RCH
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RCH=1.13062603
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11
G09/Large_core/Molecules/vqz/CH2_1A1.inp
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11
G09/Large_core/Molecules/vqz/CH2_1A1.inp
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@ -0,0 +1,11 @@
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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G2
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0,1
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C
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H,1,CH
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H,1,CH,2,HCH
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CH=1.11792921
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HCH=99.85526193
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7956
G09/Large_core/Molecules/vqz/CH2_1A1.out
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7956
G09/Large_core/Molecules/vqz/CH2_1A1.out
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7
G09/Large_core/Molecules/vqz/CH2_1A1.xyz
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7
G09/Large_core/Molecules/vqz/CH2_1A1.xyz
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0,1
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C
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H,1,CH
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H,1,CH,2,HCH
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CH=1.11792921
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HCH=99.85526193
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11
G09/Large_core/Molecules/vqz/CH2_3B1.inp
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G09/Large_core/Molecules/vqz/CH2_3B1.inp
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@ -0,0 +1,11 @@
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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G2
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0,3
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C
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H,1,RCH
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H,1,RCH,2,HCH
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RCH=1.08097342
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HCH=133.83742404
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7995
G09/Large_core/Molecules/vqz/CH2_3B1.out
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7995
G09/Large_core/Molecules/vqz/CH2_3B1.out
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7
G09/Large_core/Molecules/vqz/CH2_3B1.xyz
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G09/Large_core/Molecules/vqz/CH2_3B1.xyz
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0,3
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C
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H,1,RCH
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H,1,RCH,2,HCH
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RCH=1.08097342
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HCH=133.83742404
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11
G09/Large_core/Molecules/vqz/CH3.inp
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G09/Large_core/Molecules/vqz/CH3.inp
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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G2
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0,2
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C
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H,1,CH
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H,1,CH,2,120.
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H,1,CH,2,120.,3,180.,0
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CH=1.08130823
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12047
G09/Large_core/Molecules/vqz/CH3.out
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12047
G09/Large_core/Molecules/vqz/CH3.out
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Load Diff
7
G09/Large_core/Molecules/vqz/CH3.xyz
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G09/Large_core/Molecules/vqz/CH3.xyz
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0,2
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C
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H,1,CH
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H,1,CH,2,120.
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H,1,CH,2,120.,3,180.,0
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CH=1.08130823
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14
G09/Large_core/Molecules/vqz/CH3Cl.inp
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G09/Large_core/Molecules/vqz/CH3Cl.inp
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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G2
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0,1
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C
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Cl,1,CCl
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H,1,CH,2,HCCl
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H,1,CH,2,HCCl,3,120.,0
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H,1,CH,2,HCCl,3,240.,0
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CCl=1.79885648
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CH=1.08881113
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HCCl=108.3077969
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22772
G09/Large_core/Molecules/vqz/CH3Cl.out
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G09/Large_core/Molecules/vqz/CH3Cl.out
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G09/Large_core/Molecules/vqz/CH3Cl.xyz
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G09/Large_core/Molecules/vqz/CH3Cl.xyz
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0,1
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C
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Cl,1,CCl
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H,1,CH,2,HCCl
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H,1,CH,2,HCCl,3,120.,0
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H,1,CH,2,HCCl,3,240.,0
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CCl=1.79885648
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CH=1.08881113
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HCCl=108.3077969
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21
G09/Large_core/Molecules/vqz/CH3SH.inp
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21
G09/Large_core/Molecules/vqz/CH3SH.inp
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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G2
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0,1
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C
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S,1,CS
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H,2,SH,1,CSH
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H,1,CHA,2,HACS,3,180.,0
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X,1,1.,2,XCS,3,0.,0
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H,1,CHB,5,HALF,2,90.,0
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H,1,CHB,5,HALF,2,-90.,0
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CS=1.82939003
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SH=1.34584251
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CHA=1.09139903
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CHB=1.09069821
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CSH=97.1035912
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HACS=106.02325623
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XCS=129.48465195
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HALF=55.21415843
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29558
G09/Large_core/Molecules/vqz/CH3SH.out
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G09/Large_core/Molecules/vqz/CH3SH.out
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G09/Large_core/Molecules/vqz/CH3SH.xyz
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G09/Large_core/Molecules/vqz/CH3SH.xyz
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0,1
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C
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S,1,CS
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H,2,SH,1,CSH
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H,1,CHA,2,HACS,3,180.,0
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X,1,1.,2,XCS,3,0.,0
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H,1,CHB,5,HALF,2,90.,0
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H,1,CHB,5,HALF,2,-90.,0
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CS=1.82939003
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SH=1.34584251
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CHA=1.09139903
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CHB=1.09069821
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CSH=97.1035912
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HACS=106.02325623
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XCS=129.48465195
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HALF=55.21415843
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12
G09/Large_core/Molecules/vqz/CH4.inp
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12
G09/Large_core/Molecules/vqz/CH4.inp
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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G2
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0,1
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C
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H,1,RCH
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H,1,RCH,2,109.47122063
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H,1,RCH,2,109.47122063,3,109.47122063,1
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H,1,RCH,2,109.47122063,3,109.47122063,-1
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RCH=1.09185419
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17017
G09/Large_core/Molecules/vqz/CH4.out
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G09/Large_core/Molecules/vqz/CH4.out
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Load Diff
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G09/Large_core/Molecules/vqz/CH4.xyz
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G09/Large_core/Molecules/vqz/CH4.xyz
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0,1
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C
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H,1,RCH
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H,1,RCH,2,109.47122063
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H,1,RCH,2,109.47122063,3,109.47122063,1
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H,1,RCH,2,109.47122063,3,109.47122063,-1
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RCH=1.09185419
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21
G09/Large_core/Molecules/vqz/CH4O.inp
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G09/Large_core/Molecules/vqz/CH4O.inp
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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G2
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0,1
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C
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O,1,AB
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H,1,AH3,2,H3AB
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H,2,BH9,1,H9BA,3,180.,0
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X,1,1.,2,BAH12,3,180.,0
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H,1,AH1,5,H1AH2,2,90.,0
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H,1,AH1,5,H1AH2,2,-90.,0
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AB=1.41526798
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AH1=1.10037418
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AH3=1.09348232
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BH9=0.96129158
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H1AH2=54.13726394
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BAH12=131.31510075
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H3AB=106.94071399
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H9BA=107.8511363
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28535
G09/Large_core/Molecules/vqz/CH4O.out
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G09/Large_core/Molecules/vqz/CH4O.out
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Load Diff
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G09/Large_core/Molecules/vqz/CH4O.xyz
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G09/Large_core/Molecules/vqz/CH4O.xyz
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0,1
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C
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O,1,AB
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H,1,AH3,2,H3AB
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H,2,BH9,1,H9BA,3,180.,0
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X,1,1.,2,BAH12,3,180.,0
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H,1,AH1,5,H1AH2,2,90.,0
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H,1,AH1,5,H1AH2,2,-90.,0
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|
||||||
|
AB=1.41526798
|
||||||
|
AH1=1.10037418
|
||||||
|
AH3=1.09348232
|
||||||
|
BH9=0.96129158
|
||||||
|
H1AH2=54.13726394
|
||||||
|
BAH12=131.31510075
|
||||||
|
H3AB=106.94071399
|
||||||
|
H9BA=107.8511363
|
9
G09/Large_core/Molecules/vqz/CN.inp
Normal file
9
G09/Large_core/Molecules/vqz/CN.inp
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
C
|
||||||
|
N,1,R
|
||||||
|
|
||||||
|
R=1.16945125
|
7447
G09/Large_core/Molecules/vqz/CN.out
Normal file
7447
G09/Large_core/Molecules/vqz/CN.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Large_core/Molecules/vqz/CN.xyz
Normal file
5
G09/Large_core/Molecules/vqz/CN.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,2
|
||||||
|
C
|
||||||
|
N,1,R
|
||||||
|
|
||||||
|
R=1.16945125
|
9
G09/Large_core/Molecules/vqz/CO.inp
Normal file
9
G09/Large_core/Molecules/vqz/CO.inp
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
O
|
||||||
|
C,1,RCO
|
||||||
|
|
||||||
|
RCO=1.1309114
|
7362
G09/Large_core/Molecules/vqz/CO.out
Normal file
7362
G09/Large_core/Molecules/vqz/CO.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Large_core/Molecules/vqz/CO.xyz
Normal file
5
G09/Large_core/Molecules/vqz/CO.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,1
|
||||||
|
O
|
||||||
|
C,1,RCO
|
||||||
|
|
||||||
|
RCO=1.1309114
|
11
G09/Large_core/Molecules/vqz/CO2.inp
Normal file
11
G09/Large_core/Molecules/vqz/CO2.inp
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
C
|
||||||
|
O,1,R
|
||||||
|
X,1,1.,2,90.
|
||||||
|
O,1,R,3,90.,2,180.,0
|
||||||
|
|
||||||
|
R=1.16287946
|
15310
G09/Large_core/Molecules/vqz/CO2.out
Normal file
15310
G09/Large_core/Molecules/vqz/CO2.out
Normal file
File diff suppressed because it is too large
Load Diff
7
G09/Large_core/Molecules/vqz/CO2.xyz
Normal file
7
G09/Large_core/Molecules/vqz/CO2.xyz
Normal file
@ -0,0 +1,7 @@
|
|||||||
|
0,1
|
||||||
|
C
|
||||||
|
O,1,R
|
||||||
|
X,1,1.,2,90.
|
||||||
|
O,1,R,3,90.,2,180.,0
|
||||||
|
|
||||||
|
R=1.16287946
|
9
G09/Large_core/Molecules/vqz/CS.inp
Normal file
9
G09/Large_core/Molecules/vqz/CS.inp
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
C
|
||||||
|
S,1,CS
|
||||||
|
|
||||||
|
CS=1.54093216
|
7895
G09/Large_core/Molecules/vqz/CS.out
Normal file
7895
G09/Large_core/Molecules/vqz/CS.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Large_core/Molecules/vqz/CS.xyz
Normal file
5
G09/Large_core/Molecules/vqz/CS.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,1
|
||||||
|
C
|
||||||
|
S,1,CS
|
||||||
|
|
||||||
|
CS=1.54093216
|
9
G09/Large_core/Molecules/vqz/Cl2.inp
Normal file
9
G09/Large_core/Molecules/vqz/Cl2.inp
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Cl
|
||||||
|
Cl,1,R
|
||||||
|
|
||||||
|
R=2.01648224
|
8426
G09/Large_core/Molecules/vqz/Cl2.out
Normal file
8426
G09/Large_core/Molecules/vqz/Cl2.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Large_core/Molecules/vqz/Cl2.xyz
Normal file
5
G09/Large_core/Molecules/vqz/Cl2.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,1
|
||||||
|
Cl
|
||||||
|
Cl,1,R
|
||||||
|
|
||||||
|
R=2.01648224
|
9
G09/Large_core/Molecules/vqz/ClF.inp
Normal file
9
G09/Large_core/Molecules/vqz/ClF.inp
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
F
|
||||||
|
Cl,1,R1
|
||||||
|
|
||||||
|
R1=1.64275079
|
7877
G09/Large_core/Molecules/vqz/ClF.out
Normal file
7877
G09/Large_core/Molecules/vqz/ClF.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Large_core/Molecules/vqz/ClF.xyz
Normal file
5
G09/Large_core/Molecules/vqz/ClF.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,1
|
||||||
|
F
|
||||||
|
Cl,1,R1
|
||||||
|
|
||||||
|
R1=1.64275079
|
9
G09/Large_core/Molecules/vqz/ClO.inp
Normal file
9
G09/Large_core/Molecules/vqz/ClO.inp
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Cl
|
||||||
|
O,1,R
|
||||||
|
|
||||||
|
R=1.59262773
|
8009
G09/Large_core/Molecules/vqz/ClO.out
Normal file
8009
G09/Large_core/Molecules/vqz/ClO.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Large_core/Molecules/vqz/ClO.xyz
Normal file
5
G09/Large_core/Molecules/vqz/ClO.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,2
|
||||||
|
Cl
|
||||||
|
O,1,R
|
||||||
|
|
||||||
|
R=1.59262773
|
9
G09/Large_core/Molecules/vqz/F2.inp
Normal file
9
G09/Large_core/Molecules/vqz/F2.inp
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
F
|
||||||
|
F,1,FF
|
||||||
|
|
||||||
|
FF=1.38792514
|
7355
G09/Large_core/Molecules/vqz/F2.out
Normal file
7355
G09/Large_core/Molecules/vqz/F2.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Large_core/Molecules/vqz/F2.xyz
Normal file
5
G09/Large_core/Molecules/vqz/F2.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,1
|
||||||
|
F
|
||||||
|
F,1,FF
|
||||||
|
|
||||||
|
FF=1.38792514
|
13
G09/Large_core/Molecules/vqz/H2CO.inp
Normal file
13
G09/Large_core/Molecules/vqz/H2CO.inp
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
O
|
||||||
|
C,1,RCO
|
||||||
|
H,2,RH,1,THETA
|
||||||
|
H,2,RH,1,THETA,3,180.,0
|
||||||
|
|
||||||
|
RCO=1.19995954
|
||||||
|
THETA=122.47953272
|
||||||
|
RH=1.1108676
|
16177
G09/Large_core/Molecules/vqz/H2CO.out
Normal file
16177
G09/Large_core/Molecules/vqz/H2CO.out
Normal file
File diff suppressed because it is too large
Load Diff
9
G09/Large_core/Molecules/vqz/H2CO.xyz
Normal file
9
G09/Large_core/Molecules/vqz/H2CO.xyz
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
0,1
|
||||||
|
O
|
||||||
|
C,1,RCO
|
||||||
|
H,2,RH,1,THETA
|
||||||
|
H,2,RH,1,THETA,3,180.,0
|
||||||
|
|
||||||
|
RCO=1.19995954
|
||||||
|
THETA=122.47953272
|
||||||
|
RH=1.1108676
|
11
G09/Large_core/Molecules/vqz/H2O.inp
Normal file
11
G09/Large_core/Molecules/vqz/H2O.inp
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
O
|
||||||
|
H,1,OH
|
||||||
|
H,1,OH,2,HOH
|
||||||
|
|
||||||
|
OH=0.96210248
|
||||||
|
HOH=103.71685008
|
7947
G09/Large_core/Molecules/vqz/H2O.out
Normal file
7947
G09/Large_core/Molecules/vqz/H2O.out
Normal file
File diff suppressed because it is too large
Load Diff
7
G09/Large_core/Molecules/vqz/H2O.xyz
Normal file
7
G09/Large_core/Molecules/vqz/H2O.xyz
Normal file
@ -0,0 +1,7 @@
|
|||||||
|
0,1
|
||||||
|
O
|
||||||
|
H,1,OH
|
||||||
|
H,1,OH,2,HOH
|
||||||
|
|
||||||
|
OH=0.96210248
|
||||||
|
HOH=103.71685008
|
14
G09/Large_core/Molecules/vqz/H2O2.inp
Normal file
14
G09/Large_core/Molecules/vqz/H2O2.inp
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
O
|
||||||
|
O,1,AA
|
||||||
|
H,1,AH4,2,H4AA
|
||||||
|
H,2,AH4,1,H4AA,3,H4AAH8,0
|
||||||
|
|
||||||
|
AA=1.44582784
|
||||||
|
AH4=0.9672488
|
||||||
|
H4AA=100.44937014
|
||||||
|
H4AAH8=112.33679746
|
16169
G09/Large_core/Molecules/vqz/H2O2.out
Normal file
16169
G09/Large_core/Molecules/vqz/H2O2.out
Normal file
File diff suppressed because it is too large
Load Diff
10
G09/Large_core/Molecules/vqz/H2O2.xyz
Normal file
10
G09/Large_core/Molecules/vqz/H2O2.xyz
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
0,1
|
||||||
|
O
|
||||||
|
O,1,AA
|
||||||
|
H,1,AH4,2,H4AA
|
||||||
|
H,2,AH4,1,H4AA,3,H4AAH8,0
|
||||||
|
|
||||||
|
AA=1.44582784
|
||||||
|
AH4=0.9672488
|
||||||
|
H4AA=100.44937014
|
||||||
|
H4AAH8=112.33679746
|
12
G09/Large_core/Molecules/vqz/H2S.inp
Normal file
12
G09/Large_core/Molecules/vqz/H2S.inp
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
S
|
||||||
|
X,1,1.
|
||||||
|
H,1,R,2,A
|
||||||
|
H,1,R,2,A,3,180.,0
|
||||||
|
|
||||||
|
R=1.34531822
|
||||||
|
A=46.20925632
|
8481
G09/Large_core/Molecules/vqz/H2S.out
Normal file
8481
G09/Large_core/Molecules/vqz/H2S.out
Normal file
File diff suppressed because it is too large
Load Diff
8
G09/Large_core/Molecules/vqz/H2S.xyz
Normal file
8
G09/Large_core/Molecules/vqz/H2S.xyz
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
0,1
|
||||||
|
S
|
||||||
|
X,1,1.
|
||||||
|
H,1,R,2,A
|
||||||
|
H,1,R,2,A,3,180.,0
|
||||||
|
|
||||||
|
R=1.34531822
|
||||||
|
A=46.20925632
|
21
G09/Large_core/Molecules/vqz/H3COH.inp
Normal file
21
G09/Large_core/Molecules/vqz/H3COH.inp
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
C
|
||||||
|
O,1,AB
|
||||||
|
H,1,AH3,2,H3AB
|
||||||
|
H,2,BH9,1,H9BA,3,180.,0
|
||||||
|
X,1,1.,2,BAH12,3,180.,0
|
||||||
|
H,1,AH1,5,H1AH2,2,90.,0
|
||||||
|
H,1,AH1,5,H1AH2,2,-90.,0
|
||||||
|
|
||||||
|
AB=1.41526798
|
||||||
|
AH1=1.10037418
|
||||||
|
AH3=1.09348232
|
||||||
|
BH9=0.96129158
|
||||||
|
H1AH2=54.13726394
|
||||||
|
BAH12=131.31510075
|
||||||
|
H3AB=106.94071399
|
||||||
|
H9BA=107.8511363
|
28534
G09/Large_core/Molecules/vqz/H3COH.out
Normal file
28534
G09/Large_core/Molecules/vqz/H3COH.out
Normal file
File diff suppressed because it is too large
Load Diff
17
G09/Large_core/Molecules/vqz/H3COH.xyz
Normal file
17
G09/Large_core/Molecules/vqz/H3COH.xyz
Normal file
@ -0,0 +1,17 @@
|
|||||||
|
0,1
|
||||||
|
C
|
||||||
|
O,1,AB
|
||||||
|
H,1,AH3,2,H3AB
|
||||||
|
H,2,BH9,1,H9BA,3,180.,0
|
||||||
|
X,1,1.,2,BAH12,3,180.,0
|
||||||
|
H,1,AH1,5,H1AH2,2,90.,0
|
||||||
|
H,1,AH1,5,H1AH2,2,-90.,0
|
||||||
|
|
||||||
|
AB=1.41526798
|
||||||
|
AH1=1.10037418
|
||||||
|
AH3=1.09348232
|
||||||
|
BH9=0.96129158
|
||||||
|
H1AH2=54.13726394
|
||||||
|
BAH12=131.31510075
|
||||||
|
H3AB=106.94071399
|
||||||
|
H9BA=107.8511363
|
21
G09/Large_core/Molecules/vqz/H3CSH.inp
Normal file
21
G09/Large_core/Molecules/vqz/H3CSH.inp
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
C
|
||||||
|
S,1,CS
|
||||||
|
H,2,SH,1,CSH
|
||||||
|
H,1,CHA,2,HACS,3,180.,0
|
||||||
|
X,1,1.,2,XCS,3,0.,0
|
||||||
|
H,1,CHB,5,HALF,2,90.,0
|
||||||
|
H,1,CHB,5,HALF,2,-90.,0
|
||||||
|
|
||||||
|
CS=1.82939003
|
||||||
|
SH=1.34584251
|
||||||
|
CHA=1.09139903
|
||||||
|
CHB=1.09069821
|
||||||
|
CSH=97.1035912
|
||||||
|
HACS=106.02325623
|
||||||
|
XCS=129.48465195
|
||||||
|
HALF=55.21415843
|
29560
G09/Large_core/Molecules/vqz/H3CSH.out
Normal file
29560
G09/Large_core/Molecules/vqz/H3CSH.out
Normal file
File diff suppressed because it is too large
Load Diff
17
G09/Large_core/Molecules/vqz/H3CSH.xyz
Normal file
17
G09/Large_core/Molecules/vqz/H3CSH.xyz
Normal file
@ -0,0 +1,17 @@
|
|||||||
|
0,1
|
||||||
|
C
|
||||||
|
S,1,CS
|
||||||
|
H,2,SH,1,CSH
|
||||||
|
H,1,CHA,2,HACS,3,180.,0
|
||||||
|
X,1,1.,2,XCS,3,0.,0
|
||||||
|
H,1,CHB,5,HALF,2,90.,0
|
||||||
|
H,1,CHB,5,HALF,2,-90.,0
|
||||||
|
|
||||||
|
CS=1.82939003
|
||||||
|
SH=1.34584251
|
||||||
|
CHA=1.09139903
|
||||||
|
CHB=1.09069821
|
||||||
|
CSH=97.1035912
|
||||||
|
HACS=106.02325623
|
||||||
|
XCS=129.48465195
|
||||||
|
HALF=55.21415843
|
12
G09/Large_core/Molecules/vqz/HCN.inp
Normal file
12
G09/Large_core/Molecules/vqz/HCN.inp
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
C
|
||||||
|
N,1,AB
|
||||||
|
X,1,1.,2,90.
|
||||||
|
H,1,AH,3,90.,2,180.,0
|
||||||
|
|
||||||
|
AB=1.15174191
|
||||||
|
AH=1.06658792
|
11322
G09/Large_core/Molecules/vqz/HCN.out
Normal file
11322
G09/Large_core/Molecules/vqz/HCN.out
Normal file
File diff suppressed because it is too large
Load Diff
8
G09/Large_core/Molecules/vqz/HCN.xyz
Normal file
8
G09/Large_core/Molecules/vqz/HCN.xyz
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
0,1
|
||||||
|
C
|
||||||
|
N,1,AB
|
||||||
|
X,1,1.,2,90.
|
||||||
|
H,1,AH,3,90.,2,180.,0
|
||||||
|
|
||||||
|
AB=1.15174191
|
||||||
|
AH=1.06658792
|
12
G09/Large_core/Molecules/vqz/HCO.inp
Normal file
12
G09/Large_core/Molecules/vqz/HCO.inp
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
C
|
||||||
|
O,1,CO
|
||||||
|
H,1,CH,2,HCO
|
||||||
|
|
||||||
|
CO=1.17621067
|
||||||
|
CH=1.12859543
|
||||||
|
HCO=124.03532275
|
11426
G09/Large_core/Molecules/vqz/HCO.out
Normal file
11426
G09/Large_core/Molecules/vqz/HCO.out
Normal file
File diff suppressed because it is too large
Load Diff
8
G09/Large_core/Molecules/vqz/HCO.xyz
Normal file
8
G09/Large_core/Molecules/vqz/HCO.xyz
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
0,2
|
||||||
|
C
|
||||||
|
O,1,CO
|
||||||
|
H,1,CH,2,HCO
|
||||||
|
|
||||||
|
CO=1.17621067
|
||||||
|
CH=1.12859543
|
||||||
|
HCO=124.03532275
|
9
G09/Large_core/Molecules/vqz/HCl.inp
Normal file
9
G09/Large_core/Molecules/vqz/HCl.inp
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Cl
|
||||||
|
H,1,R
|
||||||
|
|
||||||
|
R=1.28367324
|
5143
G09/Large_core/Molecules/vqz/HCl.out
Normal file
5143
G09/Large_core/Molecules/vqz/HCl.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Large_core/Molecules/vqz/HCl.xyz
Normal file
5
G09/Large_core/Molecules/vqz/HCl.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,1
|
||||||
|
Cl
|
||||||
|
H,1,R
|
||||||
|
|
||||||
|
R=1.28367324
|
9
G09/Large_core/Molecules/vqz/HF.inp
Normal file
9
G09/Large_core/Molecules/vqz/HF.inp
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
F
|
||||||
|
H,1,R
|
||||||
|
|
||||||
|
R=0.91945793
|
4736
G09/Large_core/Molecules/vqz/HF.out
Normal file
4736
G09/Large_core/Molecules/vqz/HF.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Large_core/Molecules/vqz/HF.xyz
Normal file
5
G09/Large_core/Molecules/vqz/HF.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,1
|
||||||
|
F
|
||||||
|
H,1,R
|
||||||
|
|
||||||
|
R=0.91945793
|
12
G09/Large_core/Molecules/vqz/HOCl.inp
Normal file
12
G09/Large_core/Molecules/vqz/HOCl.inp
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
O
|
||||||
|
H,1,OH
|
||||||
|
Cl,1,OCl,2,HOCl
|
||||||
|
|
||||||
|
OH=0.96804646
|
||||||
|
OCl=1.7074574
|
||||||
|
HOCl=102.46612245
|
12042
G09/Large_core/Molecules/vqz/HOCl.out
Normal file
12042
G09/Large_core/Molecules/vqz/HOCl.out
Normal file
File diff suppressed because it is too large
Load Diff
8
G09/Large_core/Molecules/vqz/HOCl.xyz
Normal file
8
G09/Large_core/Molecules/vqz/HOCl.xyz
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
0,1
|
||||||
|
O
|
||||||
|
H,1,OH
|
||||||
|
Cl,1,OCl,2,HOCl
|
||||||
|
|
||||||
|
OH=0.96804646
|
||||||
|
OCl=1.7074574
|
||||||
|
HOCl=102.46612245
|
9
G09/Large_core/Molecules/vqz/Li2.inp
Normal file
9
G09/Large_core/Molecules/vqz/Li2.inp
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Li
|
||||||
|
Li,1,R
|
||||||
|
|
||||||
|
R=2.72127987
|
7356
G09/Large_core/Molecules/vqz/Li2.out
Normal file
7356
G09/Large_core/Molecules/vqz/Li2.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Large_core/Molecules/vqz/Li2.xyz
Normal file
5
G09/Large_core/Molecules/vqz/Li2.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,1
|
||||||
|
Li
|
||||||
|
Li,1,R
|
||||||
|
|
||||||
|
R=2.72127987
|
9
G09/Large_core/Molecules/vqz/LiF.inp
Normal file
9
G09/Large_core/Molecules/vqz/LiF.inp
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Li
|
||||||
|
F,1,LiF
|
||||||
|
|
||||||
|
LiF=1.56359565
|
7349
G09/Large_core/Molecules/vqz/LiF.out
Normal file
7349
G09/Large_core/Molecules/vqz/LiF.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Large_core/Molecules/vqz/LiF.xyz
Normal file
5
G09/Large_core/Molecules/vqz/LiF.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,1
|
||||||
|
Li
|
||||||
|
F,1,LiF
|
||||||
|
|
||||||
|
LiF=1.56359565
|
9
G09/Large_core/Molecules/vqz/LiH.inp
Normal file
9
G09/Large_core/Molecules/vqz/LiH.inp
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Li
|
||||||
|
H,1,R
|
||||||
|
|
||||||
|
R=1.61452972
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user