G09/Small_core/Molecules

G09/Small_core/Molecules/vqz/BeH.inp

@@ -0,0 +1,9 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,2
+Be
+H,1,RBEH
+
+RBEH=1.34380733

G09/Small_core/Molecules/vqz/BeH.xyz

@@ -0,0 +1,5 @@
+0,2
+Be
+H,1,RBEH
+
+RBEH=1.34380733

G09/Small_core/Molecules/vqz/C2H2.inp

@@ -0,0 +1,14 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+C
+C,1,CC
+X,2,1.,1,90.
+H,2,CH,3,90.,1,180.,0
+X,1,1.,2,90.,3,180.,0
+H,1,CH,5,90.,2,180.,0
+
+CC=1.1989086
+CH=1.06216907

G09/Small_core/Molecules/vqz/C2H2.xyz

@@ -0,0 +1,10 @@
+0,1
+C
+C,1,CC
+X,2,1.,1,90.
+H,2,CH,3,90.,1,180.,0
+X,1,1.,2,90.,3,180.,0
+H,1,CH,5,90.,2,180.,0
+
+CC=1.1989086
+CH=1.06216907

G09/Small_core/Molecules/vqz/C2H4.inp

@@ -0,0 +1,15 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+C
+C,1,RCC
+H,1,RCH,2,HCC
+H,1,RCH,2,HCC,3,180.,0
+H,2,RCH,1,HCC,3,0.,0
+H,2,RCH,1,HCC,3,180.,0
+
+RCC=1.32718886
+RCH=1.08577456
+HCC=121.95017938

G09/Small_core/Molecules/vqz/C2H4.xyz

@@ -0,0 +1,11 @@
+0,1
+C
+C,1,RCC
+H,1,RCH,2,HCC
+H,1,RCH,2,HCC,3,180.,0
+H,2,RCH,1,HCC,3,0.,0
+H,2,RCH,1,HCC,3,180.,0
+
+RCC=1.32718886
+RCH=1.08577456
+HCC=121.95017938

G09/Small_core/Molecules/vqz/C2H6.inp

@@ -0,0 +1,17 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+C
+C,1,AA
+H,1,AH,2,HAA
+H,1,AH,2,HAA,3,120.,0
+H,1,AH,2,HAA,3,-120.,0
+H,2,AH,1,HAA,3,180.,0
+H,2,AH,1,HAA,6,120.,0
+H,2,AH,1,HAA,6,-120.,0
+
+AA=1.53003633
+AH=1.09484731
+HAA=111.3741399

G09/Small_core/Molecules/vqz/C2H6.xyz

@@ -0,0 +1,13 @@
+0,1
+C
+C,1,AA
+H,1,AH,2,HAA
+H,1,AH,2,HAA,3,120.,0
+H,1,AH,2,HAA,3,-120.,0
+H,2,AH,1,HAA,3,180.,0
+H,2,AH,1,HAA,6,120.,0
+H,2,AH,1,HAA,6,-120.,0
+
+AA=1.53003633
+AH=1.09484731
+HAA=111.3741399

G09/Small_core/Molecules/vqz/CH.inp

@@ -0,0 +1,9 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,2
+C
+H,1,RCH
+
+RCH=1.13062603

G09/Small_core/Molecules/vqz/CH.xyz

@@ -0,0 +1,5 @@
+0,2
+C
+H,1,RCH
+
+RCH=1.13062603

G09/Small_core/Molecules/vqz/CH2_1A1.inp

@@ -0,0 +1,11 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+C
+H,1,CH
+H,1,CH,2,HCH
+
+CH=1.11792921
+HCH=99.85526193

G09/Small_core/Molecules/vqz/CH2_1A1.xyz

@@ -0,0 +1,7 @@
+0,1
+C
+H,1,CH
+H,1,CH,2,HCH
+
+CH=1.11792921
+HCH=99.85526193

G09/Small_core/Molecules/vqz/CH2_3B1.inp

@@ -0,0 +1,11 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,3
+C
+H,1,RCH
+H,1,RCH,2,HCH
+
+RCH=1.08097342
+HCH=133.83742404

G09/Small_core/Molecules/vqz/CH2_3B1.xyz

@@ -0,0 +1,7 @@
+0,3
+C
+H,1,RCH
+H,1,RCH,2,HCH
+
+RCH=1.08097342
+HCH=133.83742404

G09/Small_core/Molecules/vqz/CH3.inp

@@ -0,0 +1,11 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,2
+C
+H,1,CH
+H,1,CH,2,120.
+H,1,CH,2,120.,3,180.,0
+
+CH=1.08130823

G09/Small_core/Molecules/vqz/CH3.xyz

@@ -0,0 +1,7 @@
+0,2
+C
+H,1,CH
+H,1,CH,2,120.
+H,1,CH,2,120.,3,180.,0
+
+CH=1.08130823

G09/Small_core/Molecules/vqz/CH3Cl.inp

@@ -0,0 +1,14 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+C
+Cl,1,CCl
+H,1,CH,2,HCCl
+H,1,CH,2,HCCl,3,120.,0
+H,1,CH,2,HCCl,3,240.,0
+
+CCl=1.79885648
+CH=1.08881113
+HCCl=108.3077969

G09/Small_core/Molecules/vqz/CH3Cl.xyz

@@ -0,0 +1,10 @@
+0,1
+C
+Cl,1,CCl
+H,1,CH,2,HCCl
+H,1,CH,2,HCCl,3,120.,0
+H,1,CH,2,HCCl,3,240.,0
+
+CCl=1.79885648
+CH=1.08881113
+HCCl=108.3077969

G09/Small_core/Molecules/vqz/CH3SH.inp

@@ -0,0 +1,21 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) 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

G09/Small_core/Molecules/vqz/CH3SH.xyz

@@ -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

G09/Small_core/Molecules/vqz/CH4.inp

@@ -0,0 +1,12 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+C
+H,1,RCH
+H,1,RCH,2,109.47122063
+H,1,RCH,2,109.47122063,3,109.47122063,1
+H,1,RCH,2,109.47122063,3,109.47122063,-1
+
+RCH=1.09185419

G09/Small_core/Molecules/vqz/CH4.xyz

@@ -0,0 +1,8 @@
+0,1
+C
+H,1,RCH
+H,1,RCH,2,109.47122063
+H,1,RCH,2,109.47122063,3,109.47122063,1
+H,1,RCH,2,109.47122063,3,109.47122063,-1
+
+RCH=1.09185419

G09/Small_core/Molecules/vqz/CH4O.inp

@@ -0,0 +1,21 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) 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

G09/Small_core/Molecules/vqz/CH4O.xyz

@@ -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

G09/Small_core/Molecules/vqz/CN.inp

@@ -0,0 +1,9 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,2
+C
+N,1,R
+
+R=1.16945125

G09/Small_core/Molecules/vqz/CN.xyz

@@ -0,0 +1,5 @@
+0,2
+C
+N,1,R
+
+R=1.16945125

G09/Small_core/Molecules/vqz/CO.inp

@@ -0,0 +1,9 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+O
+C,1,RCO
+
+RCO=1.1309114

G09/Small_core/Molecules/vqz/CO.xyz

@@ -0,0 +1,5 @@
+0,1
+O
+C,1,RCO
+
+RCO=1.1309114

G09/Small_core/Molecules/vqz/CO2.inp

@@ -0,0 +1,11 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) 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

G09/Small_core/Molecules/vqz/CO2.xyz

@@ -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

G09/Small_core/Molecules/vqz/CS.inp

@@ -0,0 +1,9 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+C
+S,1,CS
+
+CS=1.54093216

G09/Small_core/Molecules/vqz/CS.xyz

@@ -0,0 +1,5 @@
+0,1
+C
+S,1,CS
+
+CS=1.54093216

G09/Small_core/Molecules/vqz/Cl2.inp

@@ -0,0 +1,9 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+Cl
+Cl,1,R
+
+R=2.01648224

G09/Small_core/Molecules/vqz/Cl2.xyz

@@ -0,0 +1,5 @@
+0,1
+Cl
+Cl,1,R
+
+R=2.01648224

G09/Small_core/Molecules/vqz/ClF.inp

@@ -0,0 +1,9 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+F
+Cl,1,R1
+
+R1=1.64275079

G09/Small_core/Molecules/vqz/ClF.xyz

@@ -0,0 +1,5 @@
+0,1
+F
+Cl,1,R1
+
+R1=1.64275079

G09/Small_core/Molecules/vqz/ClO.inp

@@ -0,0 +1,9 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,2
+Cl
+O,1,R
+
+R=1.59262773

G09/Small_core/Molecules/vqz/ClO.xyz

@@ -0,0 +1,5 @@
+0,2
+Cl
+O,1,R
+
+R=1.59262773

G09/Small_core/Molecules/vqz/F2.inp

@@ -0,0 +1,9 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+F
+F,1,FF
+
+FF=1.38792514

G09/Small_core/Molecules/vqz/F2.xyz

@@ -0,0 +1,5 @@
+0,1
+F
+F,1,FF
+
+FF=1.38792514

G09/Small_core/Molecules/vqz/H2CO.inp

@@ -0,0 +1,13 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) 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

G09/Small_core/Molecules/vqz/H2CO.xyz

@@ -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

G09/Small_core/Molecules/vqz/H2O.inp

@@ -0,0 +1,11 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+O
+H,1,OH
+H,1,OH,2,HOH
+
+OH=0.96210248
+HOH=103.71685008

G09/Small_core/Molecules/vqz/H2O.xyz

@@ -0,0 +1,7 @@
+0,1
+O
+H,1,OH
+H,1,OH,2,HOH
+
+OH=0.96210248
+HOH=103.71685008

G09/Small_core/Molecules/vqz/H2O2.inp

@@ -0,0 +1,14 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) 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

G09/Small_core/Molecules/vqz/H2O2.xyz

@@ -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

G09/Small_core/Molecules/vqz/H2S.inp

@@ -0,0 +1,12 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) 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

G09/Small_core/Molecules/vqz/H2S.xyz

@@ -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

G09/Small_core/Molecules/vqz/H3COH.inp

@@ -0,0 +1,21 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) 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

G09/Small_core/Molecules/vqz/H3COH.xyz

@@ -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

G09/Small_core/Molecules/vqz/H3CSH.inp

@@ -0,0 +1,21 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) 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

G09/Small_core/Molecules/vqz/H3CSH.xyz

@@ -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

G09/Small_core/Molecules/vqz/HCN.inp

@@ -0,0 +1,12 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) 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

G09/Small_core/Molecules/vqz/HCN.xyz

@@ -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

G09/Small_core/Molecules/vqz/HCO.inp

@@ -0,0 +1,12 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) 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

G09/Small_core/Molecules/vqz/HCO.xyz

@@ -0,0 +1,8 @@
+0,2
+C
+O,1,CO
+H,1,CH,2,HCO
+
+CO=1.17621067
+CH=1.12859543
+HCO=124.03532275

G09/Small_core/Molecules/vqz/HCl.inp

@@ -0,0 +1,9 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+Cl
+H,1,R
+
+R=1.28367324

G09/Small_core/Molecules/vqz/HCl.xyz

@@ -0,0 +1,5 @@
+0,1
+Cl
+H,1,R
+
+R=1.28367324

G09/Small_core/Molecules/vqz/HF.inp

@@ -0,0 +1,9 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+F
+H,1,R
+
+R=0.91945793

G09/Small_core/Molecules/vqz/HF.xyz

@@ -0,0 +1,5 @@
+0,1
+F
+H,1,R
+
+R=0.91945793

G09/Small_core/Molecules/vqz/HOCl.inp

@@ -0,0 +1,12 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) 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

G09/Small_core/Molecules/vqz/HOCl.xyz

@@ -0,0 +1,8 @@
+0,1
+O
+H,1,OH
+Cl,1,OCl,2,HOCl
+
+OH=0.96804646
+OCl=1.7074574
+HOCl=102.46612245

G09/Small_core/Molecules/vqz/Li2.inp

@@ -0,0 +1,9 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+Li
+Li,1,R
+
+R=2.72127987

G09/Small_core/Molecules/vqz/Li2.xyz

@@ -0,0 +1,5 @@
+0,1
+Li
+Li,1,R
+
+R=2.72127987

G09/Small_core/Molecules/vqz/LiF.inp

@@ -0,0 +1,9 @@
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+
+G2
+
+0,1
+Li
+F,1,LiF
+
+LiF=1.56359565