%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
C4H6 isomer. CH3-CH=C=CH2. C1 symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -155.975820. Local minimum.
0 1
H,0,0.6100829603,1.9819154358,-1.4739120148
C,0,0.3789334982,1.6897887552,-0.4413640376
H,0,1.3208288218,1.5212777454,0.0877766588
C,0,-0.4936180697,0.457144076,-0.4146275895
H,0,-0.1330264378,2.5404920821,0.0267432972
C,0,-0.1774039751,-0.6740356521,0.1630505061
H,0,-1.458859024,0.5294388482,-0.9194761822
C,0,0.1419460478,-1.8027319298,0.741356184
H,0,0.6708536354,-2.5902080601,0.206707892
H,0,-0.1090249631,-2.0039075476,1.7816699714
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
C5H8 isoprene H2C=CHC(CH3)=CH2 trans b3lyp/6-31g* opt(z-matrix) = -195.3104538
0 1
c1
c2 c1 rc2
c3 c2 rc3 c1 ac3
c4 c3 rc4 c2 ac4 c1 tc4
c5 c2 rc5 c1 ac5 c3 tc5
h1 c1 rh1 c2 ah1 c3 th1
h2 c1 rh2 c2 ah2 h1 th2
h3 c3 rh3 c2 ah3 c1 th3
h4 c4 rh4 c3 ah4 c2 th4
h5 c4 rh5 c3 ah5 h4 th5
h6 c5 rh6 c2 ah6 c3 th6
h7 c5 rh7 c2 ah7 h6 th7
h8 c5 rh8 c2 ah8 h6 th8
 rc2=1.34418172
 rc3=1.4680077
 ac3=119.7946881
 rc4=1.34033481
 ac4=126.07811543
 tc4=179.99850479
 rc5=1.50955762
 ac5=121.52198323
 tc5=179.99655804
 rh1=1.08724952
 ah1=121.53586575
 th1=0.00170877
 rh2=1.08642877
 ah2=121.86403618
 th2=180.0000346
 rh3=1.09001963
 ah3=115.22088642
 th3=-0.00142928
 rh4=1.08595406
 ah4=121.17485259
 th4=179.99992428
 rh5=1.08642718
 ah5=122.46825453
 th5=180.00013757
 rh6=1.0974223
 ah6=111.18171663
 th6=59.45393361
 rh7=1.09370217
 ah7=111.21034869
 th7=120.53279496
 rh8=1.09742244
 ah8=111.17856336
 th8=-118.94405436
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
cyclopentane twist c5h10 C2 symmetry. b3lyp/6-31g* = -196.5571199
0 1
x1
x2 x1 1.0
x3 x1 1.0 x2 90.0
c1 x1 rc1 x2 90.0 x3 0.0
c2 x1 rc2 c1 90.0 x2 -90.0
c3 x1 rc2 c1 90.0 c2 180.0
c4 c2 rc4 x1 ac4 c1 tc4
c5 c3 rc4 x1 ac4 c1 tc4
h1 c1 rh1 c4 ah1 c2 th1
h2 c1 rh1 c5 ah1 c3 th1
h3 c2 rh3 c3 ah3 c4 th3
h4 c3 rh3 c2 ah3 c5 th3
h5 c2 rh5 c3 ah5 h3 th5
h6 c3 rh5 c2 ah5 h4 th5
h7 c4 rh7 c2 ah7 c1 th7
h8 c5 rh7 c3 ah7 c1 th7
h9 c4 rh9 c2 ah9 h7 th9
h10 c5 rh9 c3 ah9 h8 th9
 rc1=2.33950398
 rc2=0.76843002
 rc4=1.54157226
 ac4=103.32566883
 tc4=20.74251248
 rh1=1.09545949
 ah1=110.82086364
 th1=133.77684644
 rh3=1.09587418
 ah3=113.43353061
 th3=122.67272009
 rh5=1.09883753
 ah5=109.60936959
 th5=119.86379135
 rh7=1.09720726
 ah7=109.41503363
 th7=118.14613877
 rh9=1.09533019
 ah9=112.71625815
 th9=118.66031005
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
n-pentane c5h12 b3lyp/6-31g* opt(z-matrix) = -197.7717785
0 1
c1
x1 c1 1.0
x2 c1 1.0 x1 90.0
x3 c1 1.0 x2 90.0 x1 -90.0
c2 c1 rc2 x3 90.0 x1 tc2
c3 c1 rc2 x3 90.0 x1 -tc2
c4 c2 rc4 c1 ac4 c3 180.0
c5 c3 rc4 c1 ac4 c2 180.0
h1 c1 rh1 x2 90.0 x1 th1
h2 c1 rh1 x2 90.0 x1 -th1
h3 c2 rh3 c1 ah3 c3 th3
h4 c2 rh3 c1 ah3 c3 -th3
h5 c3 rh3 c1 ah3 c2 th3
h6 c3 rh3 c1 ah3 c2 -th3
h7 c4 rh7 c2 ah7 c1 th7
h8 c4 rh7 c2 ah7 c1 -th7
h9 c5 rh7 c3 ah7 c1 th7
h10 c5 rh7 c3 ah7 c1 -th7
h11 c4 rh11 c2 ah11 c1 180.0
h12 c5 rh11 c3 ah11 c1 180.0
 rc2=1.53399629
 tc2=123.16919251
 rc4=1.53210381
 ac4=113.21993399
 rh1=1.10058351
 th1=52.95412126
 rh3=1.09945354
 ah3=109.20997335
 th3=57.74322602
 rh7=1.09708671
 ah7=111.16327084
 th7=59.84561834
 rh11=1.09602417
 ah11=111.48098674
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
Neopentane. C(CH3)4. Td symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -197.773090. Local minimum.
0,1
C
C,1,R1
C,1,R1,2,109.471221
C,1,R1,2,109.471221,3,120.000000,0
C,1,R1,2,109.471221,3,-120.000000,0
H,2,RH,1,A1,3,180.000000,0
H,2,RH,1,A1,6,120.000000,0
H,2,RH,1,A1,6,-120.000000,0
H,3,RH,1,A1,2,180.000000,0
H,3,RH,1,A1,9,120.000000,0
H,3,RH,1,A1,9,-120.000000,0
H,4,RH,1,A1,2,180.000000,0
H,4,RH,1,A1,12,120.000000,0
H,4,RH,1,A1,12,-120.000000,0
H,5,RH,1,A1,2,180.000000,0
H,5,RH,1,A1,15,120.000000,0
H,5,RH,1,A1,15,-120.000000,0
R1=1.54027323
RH=1.09713561
A1=111.17417482
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
1,3-cyclohexadiene. C6H8. C2 symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -233.418932. Local minimum.
0,1
H,0,1.2618819395,0.2657003021,-2.036650136
C,0,0.7415685174,-0.2072186722,-1.1954355314
C,0,0.7210671533,0.1351578821,1.2603083351
C,0,-1.420943715,-0.1259006881,0.1138060987
C,0,-0.7210671533,-0.1351578821,1.2603083351
C,0,-0.7415685174,0.2072186722,-1.1954355314
C,0,1.420943715,0.1259006881,0.1138060987
H,0,1.2142551761,0.3244506405,2.2111746041
H,0,-2.4960230569,-0.2924499105,0.1159189892
H,0,-1.2142551761,-0.3244506405,2.2111746041
H,0,-0.8206860722,1.2952739405,-1.3625168716
H,0,2.4960230569,0.2924499105,0.1159189892
H,0,0.8206860722,-1.2952739405,-1.3625168716
H,0,-1.2618819395,-0.2657003021,-2.036650136
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
para-cyclohexadiene. C6H8. D2h symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -233.418497. Local minimum.
0,1
H,0,0.,0.8714241911,-2.1773101563
C,0,0.,0.,-1.5011222554
C,0,1.2554693308,0.,0.6673165064
C,0,-1.2554693308,0.,0.6673165064
C,0,0.,0.,1.5011222554
C,0,-1.2554693308,0.,-0.6673165064
C,0,1.2554693308,0.,-0.6673165064
H,0,2.201389329,0.,1.2075856782
H,0,2.201389329,0.,-1.2075856782
H,0,0.,0.8714241911,2.1773101563
H,0,-2.201389329,0.,-1.2075856782
H,0,-2.201389329,0.,1.2075856782
H,0,0.,-0.8714241911,-2.1773101563
H,0,0.,-0.8714241911,2.1773101563
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
C6H12. Cyclohexane (chair). D3d symmetry. b3lyp/6-31g* = -235.8804328
0,1
X
C,1,xc
C,1,xc,2,120.
C,1,xc,2,120.,3,180.,0
X,1,xx,2,90.,3,90.,0
C,5,xc,1,90.,2,60.,0
C,5,xc,6,120.,1,90.,0
C,5,xc,6,120.,7,180.,0
H,2,cha,1,xcha,3,90.,0
H,2,chb,1,xchb,3,-90.,0
H,3,cha,1,xcha,4,90.,0
H,3,chb,1,xchb,4,-90.,0
H,4,cha,1,xcha,2,90.,0
H,4,chb,1,xchb,2,-90.,0
H,6,cha,5,xcha,7,-90.,0
H,6,chb,5,xchb,7,90.,0
H,7,cha,5,xcha,8,-90.,0
H,7,chb,5,xchb,8,90.,0
H,8,cha,5,xcha,6,-90.,0
H,8,chb,5,xchb,6,90.,0
 xc=1.46713614
 cha=1.10046482
 chb=1.09771882
 xchb=159.98045263
 xcha=93.561303
 xx=0.45848869
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
n-hexane c6h14 b3lyp/6-31g* opt(z-matrix) = -237.0854942
0 1
x1
x2 x1 1.0
c1 x1 rc1 x2 90.0
c2 x1 rc1 x2 90.0 c1 180.0
c3 c1 rc3 x1 ac3 x2 -90.0
c4 c2 rc3 x1 ac3 x2 -90.0
c5 c3 rc5 c1 ac5 c2 180.0
c6 c4 rc5 c2 ac5 c1 180.0
h1 c1 rh1 c2 ah1 c3 th1
h2 c1 rh1 c2 ah1 c3 -th1
h3 c2 rh1 c1 ah1 c4 th1
h4 c2 rh1 c1 ah1 c4 -th1
h5 c3 rh5 c1 ah5 c2 th5
h6 c3 rh5 c1 ah5 c2 -th5
h7 c4 rh5 c2 ah5 c1 th5
h8 c4 rh5 c2 ah5 c1 -th5
h9 c5 rh9 c3 ah9 c1 th9
h10 c5 rh9 c3 ah9 c1 -th9
h11 c6 rh9 c4 ah9 c2 th9
h12 c6 rh9 c4 ah9 c2 -th9
h13 c5 rh13 c3 ah13 c1 180.0
h14 c6 rh13 c4 ah13 c2 180.0
 rc1=0.76687948
 rc3=1.53413275
 ac3=113.60659878
 rc5=1.53210295
 ac5=113.21426494
 rh1=1.10050316
 ah1=109.30454521
 th1=122.24282751
 rh5=1.09942258
 ah5=109.21603417
 th5=57.74327439
 rh9=1.09712295
 ah9=111.15799943
 th9=59.83672299
 rh13=1.09603413
 ah13=111.49346015
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
3-methyl pentane C6H14 b3lyp/6-31g* opt(z-matrix) = -237.0832105
0 1
c1
x1 c1 1.0
x2 c1 1.0 x1 90.0
x3 c1 1.0 x2 90.0 x1 -90.0
c2 c1 rc2 x3 90.0 x1 tc2
c3 c1 rc2 x3 90.0 x1 -tc2
c4 c2 rc4 c1 ac4 c3 tc4
c5 c3 rc4 c1 ac4 c2 -tc4
c6 c1 rc6 x2 90.0 x1 tc6
h1 c1 rh1 x2 90.0 x1 th1
h2 c2 rh2 c1 ah2 c4 th2
h3 c3 rh2 c1 ah2 c5 -th2
h4 c2 rh4 c1 ah4 c4 th4
h5 c3 rh4 c1 ah4 c5 -th4
h6 c4 rh6 c2 ah6 c1 th6
h7 c5 rh6 c3 ah6 c1 -th6
h8 c4 rh8 c2 ah8 h6 th8
h9 c5 rh8 c3 ah8 h7 -th8
h10 c4 rh10 c2 ah10 h6 th10
h11 c5 rh10 c3 ah10 h7 -th10
h12 c6 rh12 c1 ah12 h1 180.0
h13 c6 rh13 c1 ah13 h12 th13
h14 c6 rh13 c1 ah13 h12 -th13
 rc2=1.543108
 tc2=124.95885163
 rc4=1.53332875
 ac4=115.17639755
 tc4=171.24113763
 rc6=1.53675748
 tc6=-49.44545843
 rh1=1.10269438
 th1=58.45488833
 rh2=1.09900801
 ah2=108.40058215
 th2=-121.84056062
 rh4=1.10038268
 ah4=108.93559089
 th4=123.31332065
 rh6=1.09612349
 ah6=110.83334262
 th6=184.11805001
 rh8=1.09734118
 ah8=111.12015931
 th8=119.52991561
 rh10=1.09537631
 ah10=112.189335
 th10=-119.91569672
 rh12=1.09854955
 ah12=110.6581535
 rh13=1.09502193
 ah13=111.74204714
 th13=119.9818443
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
C6H5-CH3 (Toluene. Cs) b3lyp/6-31g* = -271.5666485
0 1
 C,0,-0.0046256818,0.9139158085,0.
 C,0,-0.0074688665,0.1943033513,1.2023860613
 C,0,-0.0074688665,0.1943033513,-1.2023860613
 C,0,-0.0067994898,-1.201190202,1.2054621819
 C,0,-0.0067994898,-1.201190202,-1.2054621819
 C,0,-0.0057479566,-1.9050460511,0.
 C,0,0.0274853593,2.4254038322,0.
 H,0,1.0593105368,2.8019342213,0.
 H,0,-0.4675205816,2.8374653886,-0.8860066604
 H,0,-0.4675205816,2.8374653886,0.8860066604
 H,0,-0.011413263,-1.738590677,2.150438663
 H,0,-0.011413263,-1.738590677,-2.150438663
 H,0,-0.0084147506,-2.9918147593,0.
 H,0,-0.0122390735,0.7345658926,2.1468644699
 H,0,-0.0122390735,0.7345658926,-2.1468644699
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
n-heptane c7h16 b3lyp/6-31g* opt(z-matrix) = -276.3992257
0 1
c1
x1 c1 1.0
x2 c1 1.0 x1 90.0
x3 c1 1.0 x2 90.0 x1 -90.0
c2 c1 rc2 x3 90.0 x1 tc2
c3 c1 rc2 x3 90.0 x1 -tc2
c4 c2 rc4 c1 ac4 c3 180.0
c5 c3 rc4 c1 ac4 c2 180.0
c6 c4 rc6 c2 ac6 c1 180.0
c7 c5 rc6 c3 ac6 c1 180.0
h1 c1 rh1 x2 90.0 x1 th1
h2 c1 rh1 x2 90.0 x1 -th1
h3 c2 rh3 c1 ah3 c3 th3
h4 c2 rh3 c1 ah3 c3 -th3
h5 c3 rh3 c1 ah3 c2 th3
h6 c3 rh3 c1 ah3 c2 -th3
h7 c4 rh7 c2 ah7 c1 th7
h8 c4 rh7 c2 ah7 c1 -th7
h9 c5 rh7 c3 ah7 c1 th7
h10 c5 rh7 c3 ah7 c1 -th7
h11 c6 rh11 c4 ah11 c2 th11
h12 c6 rh11 c4 ah11 c2 -th11
h13 c7 rh11 c5 ah11 c3 th11
h14 c7 rh11 c5 ah11 c3 -th11
h15 c6 rh15 c4 ah15 c2 180.0
h16 c7 rh15 c5 ah15 c3 180.0
 rc2=1.53394103
 tc2=123.21163444
 rc4=1.53415408
 ac4=113.62397494
 rc6=1.53211555
 ac6=113.2032737
 rh1=1.10037738
 th1=52.96631445
 rh3=1.1004462
 ah3=109.30368596
 th3=57.75204255
 rh7=1.09943039
 ah7=109.21566244
 th7=57.74432191
 rh11=1.09709344
 ah11=111.1647292
 th11=59.84607451
 rh15=1.09602928
 ah15=111.47906181
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
cyclooctatetraene C8H8 b3lyp/6-31g* opt(z-matrix) = -309.5835476
0 1
x1
x2 x1 1.0
x3 x1 rx3 x2 90.0
x4 x1 rx3 x2 90.0 x3 180.0
x5 x1 rx5 x2 ax5 x4 90.0
x6 x1 rx5 x2 ax5 x4 -90.0
c1 x3 rc1 x1 90.0 x2 90.0
c2 x3 rc1 x1 90.0 c1 180.0
c3 x4 rc1 x1 90.0 x2 90.0
c4 x4 rc1 x1 90.0 c3 180.0
c5 x5 rc5 x1 90.0 x2 90.0
c6 x5 rc5 x1 90.0 c5 180.0
c7 x6 rc5 x1 90.0 x2 90.0
c8 x6 rc5 x1 90.0 c7 180.0
h1 c1 rh1 x3 ah1 x1 th1
h2 c2 rh1 x3 ah1 x1 -th1
h3 c3 rh1 x4 ah1 x1 th1
h4 c4 rh1 x4 ah1 x1 -th1
h5 c5 rh5 x5 ah5 x1 th5
h6 c6 rh5 x5 ah5 x1 -th5
h7 c7 rh5 x6 ah5 x1 th5
h8 c8 rh5 x6 ah5 x1 -th5
 rx3=1.57225685
 rx5=1.73749868
 ax5=115.23904501
 rc1=0.67116609
 rc5=0.6711629
 rh1=1.09152348
 ah1=117.35939768
 th1=214.53829355
 rh5=1.09155191
 ah5=117.34441696
 th5=170.63198797
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
n-octane b3lyp/6-31g* opt(z-matrix) = -315.7129411
0 1
x1
x2 x1 1.0
c1 x1 rc1 x2 90.0
c2 x1 rc1 x2 90.0 c1 180.0
c3 c1 rc3 x1 ac3 x2 -90.0
c4 c2 rc3 x1 ac3 x2 -90.0
c5 c3 rc5 c1 ac5 c2 180.0
c6 c4 rc5 c2 ac5 c1 180.0
c7 c5 rc7 c3 ac7 c1 180.0
c8 c6 rc7 c4 ac7 c2 180.0
h1 c1 rh1 c2 ah1 c3 th1
h2 c1 rh1 c2 ah1 c3 -th1
h3 c2 rh1 c1 ah1 c4 th1
h4 c2 rh1 c1 ah1 c4 -th1
h5 c3 rh5 c1 ah5 c2 th5
h6 c3 rh5 c1 ah5 c2 -th5
h7 c4 rh5 c2 ah5 c1 th5
h8 c4 rh5 c2 ah5 c1 -th5
h9 c5 rh9 c3 ah9 c1 th9
h10 c5 rh9 c3 ah9 c1 -th9
h11 c6 rh9 c4 ah9 c2 th9
h12 c6 rh9 c4 ah9 c2 -th9
h13 c7 rh13 c5 ah13 c3 th13
h14 c7 rh13 c5 ah13 c3 -th13
h15 c8 rh13 c6 ah13 c4 th13
h16 c8 rh13 c6 ah13 c4 -th13
h17 c7 rh17 c5 ah17 c3 180.0
h18 c8 rh17 c6 ah17 c4 180.0
 rc1=0.76704127
 rc3=1.53392693
 ac3=113.50885942
 rc5=1.53413826
 ac5=113.65823799
 rc7=1.5320724
 ac7=113.21211196
 rh1=1.10035712
 ah1=109.27314938
 th1=122.248343
 rh5=1.10047619
 ah5=109.29428672
 th5=57.74330993
 rh9=1.09946575
 ah9=109.21562034
 th9=57.74517403
 rh13=1.09711799
 ah13=111.18138271
 th13=59.85049068
 rh17=1.09603899
 ah17=111.47064075
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
Naphthalene. C10H8. b3lyp/6-31g* opt(z-matrix) = -385.8927265
0 1
 C,0,0.,0.,0.7170346894
 C,0,0.,0.,-0.7170346894
 C,0,0.,1.244725548,1.402537934
 C,0,0.,-1.244725548,1.402537934
 C,0,0.,1.244725548,-1.402537934
 C,0,0.,-1.244725548,-1.402537934
 C,0,0.,-2.433666137,0.7083203385
 C,0,0.,2.433666137,0.7083203385
 H,0,0.,1.2425867731,2.4901822575
 H,0,0.,-1.2425867731,2.4901822575
 C,0,0.,-2.433666137,-0.7083203385
 C,0,0.,2.433666137,-0.7083203385
 H,0,0.,1.2425867731,-2.4901822575
 H,0,0.,-1.2425867731,-2.4901822575
 H,0,0.,-3.3781472061,1.2458643195
 H,0,0.,3.3781472061,1.2458643195
 H,0,0.,-3.3781472061,-1.2458643195
 H,0,0.,3.3781472061,-1.2458643195
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
azulene C10H8 b3lyp/6-31g* opt(z-matrix) = -385.8381719
0 1
c1
c2 c1 rc2
c3 c1 rc3 c2 ac3
c4 c2 rc4 c1 ac4 c3 0.0
c5 c3 rc5 c1 ac5 c2 0.0
c6 c4 rc6 c5 ac6 c3 180.0
c7 c5 rc7 c4 ac7 c2 180.0
c8 c6 rc8 c4 ac8 c5 0.0
c9 c7 rc9 c5 ac9 c4 0.0
c10 c8 rc10 c6 ac10 c4 0.0
h1 c1 rh1 c2 ah1 c4 180.0
h2 c2 rh2 c4 ah2 c5 180.0
h3 c3 rh3 c5 ah3 c4 180.0
h4 c6 rh4 c4 ah4 c5 180.0
h5 c7 rh5 c5 ah5 c4 180.0
h6 c8 rh6 c6 ah6 c4 180.0
h7 c9 rh7 c7 ah7 c5 180.0
h8 c10 rh8 c8 ah8 c6 180.0
 rc2=1.40438831
 rc3=1.40449283
 ac3=109.92381859
 rc4=1.40530352
 ac4=108.52208617
 rc5=1.40545618
 ac5=108.51712667
 rc6=1.3918633
 ac6=127.37062602
 rc7=1.39203852
 ac7=127.32504442
 rc8=1.39807743
 ac8=129.06165119
 rc9=1.39812601
 ac9=129.05883237
 rc10=1.39808008
 ac10=128.67214861
 rh1=1.08500038
 ah1=125.04077183
 rh2=1.08371188
 ah2=125.15909571
 rh3=1.08366946
 ah3=125.16744179
 rh4=1.09002935
 ah4=115.27817243
 rh5=1.09004137
 ah5=115.2866237
 rh6=1.08782172
 ah6=115.65089659
 rh7=1.08782202
 ah7=115.64413436
 rh8=1.08900039
 ah8=115.09245648
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
CH3-C(=O)-OCH3. trans C-C-O-C, Z-Methyl Acetate. b3lyp/6-31g* = -268.3884801
0,1
C
O,1,O2C1
O,1,O3C1,2,O3C1O2
C,1,C4C1,2,C4C1O2,3,180.,0
C,3,C5O3,1,C5O3C1,2,0.,0
H,4,H6C4,1,H6C4C1,2,0.,0
H,4,H7C4,1,H7C4C1,6,DIH1,0
H,4,H7C4,1,H7C4C1,6,-DIH1,0
H,5,H9C5,3,H9C5O3,1,180.,0
H,5,H10C5,3,H10C5O3,9,DIH2,0
H,5,H10C5,3,H10C5O3,9,-DIH2,0
 O2C1=1.21106204
 O3C1=1.35416007
 C4C1=1.5109656
 C5O3=1.43679815
 H6C4=1.09040674
 H7C4=1.09496113
 H9C5=1.09048259
 H10C5=1.09335469
 O3C1O2=123.45765545
 C4C1O2=125.76088373
 C5O3C1=115.2410338
 H6C4C1=109.43084695
 H7C4C1=110.14188573
 H9C5O3=105.57130229
 H10C5O3=110.63418401
 DIH1=120.9113452
 DIH2=119.65081551
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
t-butanol. (CH3)3C-OH. Cs symm. b3lyp/6-31g* = -233.6709603
0,1
C
O,1,r1
C,1,r2,2,tha1
C,1,r3,2,tha2,3,dih1,0
C,1,r3,2,tha2,3,-dih1,0
H,2,r4,1,tha3,3,180.,0
H,3,r5,1,tha4,2,180.,0
H,3,r6,1,tha5,2,dih2,0
H,3,r6,1,tha5,2,-dih2,0
H,4,r7,1,tha6,2,dih3,0
H,4,r8,1,tha7,2,dih4,0
H,4,r9,1,tha8,2,-dih5,0
H,5,r7,1,tha6,2,-dih3,0
H,5,r8,1,tha7,2,-dih4,0
H,5,r9,1,tha8,2,dih5,0
 r1=1.43898617
 r2=1.5304577
 r3=1.53620246
 r4=0.97078977
 r5=1.09534739
 r6=1.09491119
 r7=1.09629241
 r8=1.09820789
 r9=1.09497494
 tha1=104.82076877
 tha2=109.53525787
 tha3=107.29264871
 tha4=110.90930208
 tha5=110.23906224
 tha6=111.5676185
 tha7=110.75950841
 tha8=110.22841158
 dih1=119.05069467
 dih2=59.65775621
 dih3=182.50268673
 dih4=62.73900415
 dih5=56.84005014
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
C6H5-NH2 (Aniline, Cs)
0 1
 C,0,-0.0013334102,0.938785357,0.
 C,0,0.0023536582,0.221321552,1.2083162395
 C,0,0.0023536582,0.221321552,-1.2083162395
 C,0,0.011312625,-1.1717066204,1.2025428792
 C,0,0.011312625,-1.1717066204,-1.2025428792
 C,0,0.0153483391,-1.8817459457,0.
 N,0,0.049620459,2.338244821,0.
 H,0,-0.324272995,2.7732426235,-0.8348021566
 H,0,-0.324272995,2.7732426235,0.8348021566
 H,0,0.0119561857,-1.705571081,2.1497200118
 H,0,0.0119561857,-1.705571081,-2.1497200118
 H,0,0.0211602371,-2.9676537787,0.
 H,0,0.0040225983,0.7634906497,2.1517173035
 H,0,0.0040225983,0.7634906497,-2.1517173035
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
C6H5-OH (Phenol, Planar Cs)
0 1
 C,0,0.0018891282,0.9410502411,0.
 C,0,-1.2056364655,0.2353137321,0.
 C,0,-1.1918777983,-1.1607610635,0.
 C,0,0.0165618187,-1.8575070774,0.
 C,0,1.2183234274,-1.1426503744,0.
 C,0,1.2188533946,0.2501127758,0.
 O,0,0.0564383567,2.3093063765,0.
 H,0,-0.8481056339,2.6583189548,0.
 H,0,-2.1511991416,0.7752753512,0.
 H,0,-2.1346158796,-1.7015827736,0.
 H,0,0.0235519932,-2.9434465206,0.
 H,0,2.166255161,-1.6743564899,0.
 H,0,2.1439256166,0.817991064,0.
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
C4H6O divinyl ether H2C=CH-O-CH=CH2 b3lyp/6-31g* = -231.1963671
0 1
o1
c1 o1 rc1
c2 o1 rc1 c1 ac2
c3 c1 rc3 o1 ac3 c2 180.0
c4 c2 rc3 o1 ac3 c1 180.0
h1 c1 rh1 o1 ah1 c2 0.0
h2 c2 rh1 o1 ah1 c1 0.0
h3 c3 rh3 c1 ah3 o1 180.0
h4 c4 rh3 c2 ah3 o1 180.0
h5 c3 rh5 c1 ah5 h3 180.0
h6 c4 rh5 c2 ah5 h4 180.0
 rc1=1.36850908
 ac2=118.41423736
 rc3=1.3305129
 ac3=121.89722603
 rh1=1.08971988
 ah1=115.00584456
 rh3=1.08323495
 ah3=119.76813233
 rh5=1.08462379
 ah5=121.62692054
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
tetrahydrofuran C4H8O C2 symmetry b3lyp/6-31g* = -232.4494883
0 1
o1
x1 o1 1.0
x2 o1 rx2 x1 90.0
c1 o1 rc1 x1 90.0 x2 tc1
c2 o1 rc1 x1 90.0 x2 -tc1
c3 x2 rc3 o1 90.0 x1 tc3
c4 x2 rc3 o1 90.0 c3 180.0
h1 c1 rh1 o1 ah1 c3 th1
h2 c1 rh2 o1 ah2 h1 th2
h3 c2 rh1 o1 ah1 c4 th1
h4 c2 rh2 o1 ah2 h3 th2
h5 c3 rh5 c1 ah5 c4 th5
h6 c3 rh6 c1 ah6 h5 th6
h7 c4 rh5 c2 ah5 c3 th5
h8 c4 rh6 c2 ah6 h7 th6
 rx2=2.24836727
 rc1=1.43133075
 tc1=55.02038882
 rc3=0.76795786
 tc3=66.38207837
 rh1=1.096442
 ah1=108.7393683
 th1=122.20819296
 rh2=1.10123388
 ah2=109.44934501
 th2=117.69796936
 rh5=1.09680894
 ah5=110.34620611
 th5=116.90419368
 rh6=1.09439995
 ah6=112.93527606
 th6=121.00996453
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
cyclopentanone C5H8O C2 symmetry b3lyp/6-31g* = -270.572856
0 1
c1
x1 c1 1.0
x2 c1 rx2 x1 90.0
o1 c1 ro1 x1 90.0 x2 180.0
c2 c1 rc2 x1 90.0 o1 tc2
c3 c1 rc2 x1 90.0 o1 -tc2
c4 x2 rc4 c1 90.0 x1 tc4
c5 x2 rc4 c1 90.0 c4 180.0
h1 c2 rh1 c1 ah1 c5 th1
h2 c3 rh1 c1 ah1 c4 th1
h3 c2 rh3 c1 ah3 c5 th3
h4 c3 rh3 c1 ah3 c4 th3
h5 c4 rh5 c5 ah5 c3 th5
h6 c5 rh5 c4 ah5 c2 th5
h7 c4 rh7 c5 ah7 c3 th7
h8 c5 rh7 c4 ah7 c2 th7
 rx2=2.31073249
 ro1=1.21084983
 rc2=1.53541686
 tc2=125.84284631
 rc4=0.77360081
 tc4=67.24950745
 rh1=1.0998313
 ah1=107.26335372
 th1=-118.30272544
 rh3=1.09416381
 ah3=110.9323624
 th3=125.26906529
 rh5=1.09778987
 ah5=109.65379588
 th5=-117.43560105
 rh7=1.09424015
 ah7=112.7124195
 th7=123.16910638
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
benzoquinone C6H4O2 b3lyp/6-31g* = -381.4516851
0 1
c1
c2 c1 rc2
x1 c1 1.0 c2 90.0
x2 c2 1.0 c1 90.0 x1 0.0
o1 c1 ro1 x1 90.0 c2 180.0
o2 c2 ro1 x2 90.0 c1 180.0
c3 c1 rc3 x1 90.0 o1 tc3
c4 c1 rc3 x1 90.0 o1 -tc3
c5 c2 rc3 x2 90.0 o2 tc3
c6 c2 rc3 x2 90.0 o2 -tc3
h1 c3 rh1 c1 ah1 o1 0.0
h2 c4 rh1 c1 ah1 o1 0.0
h3 c5 rh1 c2 ah1 o2 0.0
h4 c6 rh1 c2 ah1 o2 0.0
 rc2=2.89001335
 ro1=1.22495299
 rc3=1.48647123
 tc3=121.35528146
 rh1=1.08643296
 ah1=115.8520606
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
pyrimidine C4H4N2 b3lyp/6-31g* = -264.3237243
0 1
c1
x1 c1 1.0
x2 c1 1.0 x1 90.0
c2 c1 rc2 x1 90.0 x2 180.0
x3 c2 1.0 c1 90.0 x1 0.0
n1 c1 rn1 x1 90.0 x2 tn1
n2 c1 rn1 x1 90.0 x2 -tn1
c3 n1 rc3 c1 ac3 n2 0.0
c4 n2 rc3 c1 ac3 n1 0.0
h1 c1 rh1 x1 90.0 x2 0.0
h2 c2 rh2 x3 90.0 c1 180.0
h3 c3 rh3 n1 ah3 c1 180.0
h4 c4 rh3 n2 ah3 c1 180.0
 rc2=2.66545358
 rn1=1.33761285
 tn1=116.29929058
 rc3=1.33894708
 ac3=115.67195571
 rh1=1.08843998
 rh2=1.08526137
 rh3=1.08903922
 ah3=116.41066755
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
dimethyl sulfone (CH3)2SO2 C2H6O2S b3lyp/6-31g* = -628.4008203
0 1
s1
x1 s1 1.0
x2 s1 1.0 x1 90.0
x3 s1 1.0 x2 90.0 x1 90.0
o1 s1 ro1 x2 90.0 x3 to1
o2 s1 ro1 x2 90.0 x3 -to1
c1 s1 rc1 x1 90.0 x3 tc1
c2 s1 rc1 x1 90.0 x3 -tc1
h1 c1 rh1 s1 ah1 c2 180.0
h2 c2 rh1 s1 ah1 c1 180.0
h3 c1 rh3 s1 ah3 h1 th3
h4 c1 rh3 s1 ah3 h1 -th3
h5 c2 rh3 s1 ah3 h2 -th3
h6 c2 rh3 s1 ah3 h2 th3
 ro1=1.47012193
 to1=60.41376899
 rc1=1.80982098
 tc1=128.24124874
 rh1=1.09259144
 ah1=105.92759195
 rh3=1.09203025
 ah3=109.67569789
 th3=118.65791355
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
Chlorobenzene C6H6Cl b3lyp/6-31g* = -691.8449872
0 1
c1
c2 c1 rc2
x1 c1 1.0 c2 90.0
x2 c2 1.0 c1 90.0 x1 0.0
cl1 c1 rcl1 x1 90.0 c2 180.0
c3 c1 rc3 x1 90.0 cl1 tc3
c4 c1 rc3 x1 90.0 cl1 -tc3
h1 c2 rh1 x2 90.0 c1 180.0
c5 c2 rc5 x2 90.0 h1 tc5
c6 c2 rc5 x2 90.0 h1 -tc5
h2 c3 rh2 c1 ah2 cl1 0.0
h3 c4 rh2 c1 ah2 cl1 0.0
h4 c5 rh4 c2 ah4 h1 0.0
h5 c6 rh4 c2 ah4 h1 0.0
 rc2=2.77856938
 rcl1=1.76123467
 rc3=1.39432519
 tc3=119.29109036
 rh1=1.08616848
 rc5=1.39599278
 tc5=120.1184002
 rh2=1.0848777
 ah2=120.06000443
 rh4=1.08653931
 ah4=120.20143837
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
N==C-CH2-CH2-C==N. C2h symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -264.301387. Local minimum.
0 1
C,0,0.1734511146,0.,1.8822869694
N,0,-0.1878221448,0.,2.9849223082
C,0,0.6067162199,0.,0.4821477703
H,0,1.231463723,-0.8814697033,0.3006742584
H,0,1.231463723,0.8814697033,0.3006742584
C,0,-0.6067162199,0.,-0.4821477703
H,0,-1.231463723,-0.8814697033,-0.3006742584
C,0,-0.1734511146,0.,-1.8822869694
H,0,-1.231463723,0.8814697033,-0.3006742584
N,0,0.1878221448,0.,-2.9849223082
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
C4H4N2. 1,4-dipyridine. D2h symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -264.317235. Local minimum.
0 1
H,0,-2.0672776022,0.,-1.2570244397
N,0,0.,0.,1.4095034306
N,0,0.,0.,-1.4095034306
C,0,-1.1331690856,0.,0.6984262
C,0,1.1331690856,0.,0.6984262
C,0,1.1331690856,0.,-0.6984262
C,0,-1.1331690856,0.,-0.6984262
H,0,-2.0672776022,0.,1.2570244397
H,0,2.0672776022,0.,1.2570244397
H,0,2.0672776022,0.,-1.2570244397
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
CH3-C(=O)-C==CH. Cs symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -229.972860. Local minimum.
0 1
H,0,1.6157301215,-0.8817661166,1.1332999663
C,0,0.9964649871,0.,1.3375681686
H,0,0.6801606484,0.,2.3827292054
C,0,-0.2246446291,0.,0.4416347253
H,0,1.6157301215,0.8817661166,1.1332999663
O,0,-1.3656114219,0.,0.868226825
C,0,0.0425585381,0.,-0.9933373739
C,0,0.2772911915,0.,-2.1798921648
H,0,0.4632499586,0.,-3.2309838688
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
CH3-CH=CH-CHO. Cs symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -231.234183. Local minimum.
0 1
H,0,0.1267108207,-0.8792852957,2.9925296431
C,0,-0.2112503395,0.,2.4278814875
H,0,-1.3050866682,0.,2.4088569883
C,0,0.3718174379,0.,1.0504840785
H,0,0.1267108207,0.8792852957,2.9925296431
C,0,-0.3225419776,0.,-0.0981358678
H,0,1.4625090845,0.,0.9897953772
H,0,-1.4108388213,0.,-0.1151707262
C,0,0.3595273034,0.,-1.3997389742
O,0,-0.2072547427,0.,-2.4765802123
H,0,1.4727181609,0.,-1.3388435716
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
Acetic anhydride. Ch3-C(=O)-O-C(=O)-CH3. C2v -> C2 symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -381.727898. Local minimum.
0 1
O,0,0.,0.,0.5952306633
C,0,-0.0293641139,1.2155657874,-0.0914478344
O,0,0.4304558922,1.3670531123,-1.1875760294
C,0,-0.657849955,2.2723686347,0.7790289779
C,0,0.0293641139,-1.2155657874,-0.0914478344
O,0,-0.4304558922,-1.3670531123,-1.1875760294
C,0,0.657849955,-2.2723686347,0.7790289779
H,0,0.5665493199,-3.2447089626,0.2938802053
H,0,0.1759065076,-2.2923035558,1.7615992585
H,0,1.7156331125,-2.0353184333,0.9387192575
H,0,-0.5665493199,3.2447089626,0.2938802053
H,0,-0.1759065076,2.2923035558,1.7615992585
H,0,-1.7156331125,2.0353184333,0.9387192575
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
2,5-Dihydrothiophene. C4H6S. C2v symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -554.204319. Local minimum.
0 1
S,0,0.6272650309,0.9245542102,0.5792846715
C,0,-0.7332423134,0.9154586342,-0.6771556067
C,0,0.7286387225,-0.9222440744,0.6729041508
C,0,-1.0280633839,-0.5337033049,-0.9494254107
C,0,-0.3092085081,-1.4373620295,-0.2855567268
H,0,-1.6089686642,1.4445074712,-0.2817081021
H,0,1.7381470331,-1.2541056491,0.401005441
H,0,-0.4085828624,1.4445074712,-1.581518151
H,0,0.5377612312,-1.2541056491,1.7008154899
H,0,-1.8034732308,-0.7962040949,-1.6655230987
H,0,-0.4398711044,-2.5103622649,-0.4062247625
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
(CH3)2CH-CN. Cs symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -211.383107. Local minimum.
0 1
H,0,-0.2622835211,2.1780538236,0.5518079232
C,0,0.1481899255,1.2793694035,1.0216135072
H,0,1.2396691199,1.3195696901,0.9439861514
C,0,-0.3999214326,0.,0.3588148121
H,0,-0.1223927898,1.288215901,2.0827564182
C,0,-0.1034483511,0.,-1.0836556438
H,0,-1.4944052378,0.,0.4548292438
C,0,0.1481899255,-1.2793694035,1.0216135072
H,0,1.2396691199,-1.3195696901,0.9439861514
H,0,-0.2622835211,-2.1780538236,0.5518079232
H,0,-0.1223927898,-1.288215901,2.0827564182
N,0,0.1466227451,0.,-2.2174639037
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
CH3-CO-CH2-CH3. Methyl ethyl ketone. Cs -> C1 symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -232.470559. Local minimum.
0 1
H,0,1.2280158868,-1.8248489544,0.8838188267
C,0,0.5927254212,-1.9313682878,-0.0004592907
H,0,1.2371248491,-1.8216242927,-0.8777239896
C,0,-0.5166794233,-0.8819971781,-0.0042769538
H,0,0.170236035,-2.9415859731,-0.0044913908
C,0,-0.000035643,0.5535121027,0.0009821753
H,0,-1.1808729451,-1.0047973731,0.8644045139
H,0,-0.5614947683,2.6307347139,0.001791777
H,0,-1.7022017592,1.5672684932,0.8756289354
H,0,-1.6936762362,1.5702756769,-0.8866917041
H,0,-1.1718580735,-1.001625659,-0.880219646
O,0,1.1896036466,0.8075707277,0.0074391699
C,0,-1.0496940484,1.6541262877,-0.0022510445
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
(CH3)2CH-CHO. Cs symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -232.458064. Local minimum.
0 1
H,0,-0.4790850466,0.4340459295,2.1774817947
C,0,-1.0811467083,0.2979953827,1.2725313925
H,0,-1.5601156504,-0.687734924,1.3282341623
C,0,-0.2238762861,0.4281590087,0.
H,0,-1.8745421911,1.0535462712,1.2755324547
C,0,0.8465878983,-0.6465511606,0.
H,0,0.2960192292,1.3929739798,0.
C,0,-1.0811467083,0.2979953827,-1.2725313925
H,0,-1.5601156504,-0.687734924,-1.3282341623
H,0,-0.4790850466,0.4340459295,-2.1774817947
H,0,-1.8745421911,1.0535462712,-1.2755324547
O,0,2.0404273063,-0.4460935313,0.
H,0,0.4455389237,-1.6895319638,0.
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
C4H8O2. cyc-CH2-CH2-O-CH2-CH2-O (para). C2h symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -307.658240. Local minimum.
0 1
H,0,-1.262616514,-2.0252496089,0.2490805498
H,0,-1.262616514,2.0252496089,0.2490805498
C,0,0.7379706889,-1.171717582,0.1924813288
C,0,0.7379706889,1.171717582,0.1924813288
H,0,1.262616514,2.0252496089,-0.2490805498
C,0,-0.7379706889,1.171717582,-0.1924813288
C,0,-0.7379706889,-1.171717582,-0.1924813288
H,0,0.8330598226,-1.2253046177,1.2899496462
H,0,0.8330598226,1.2253046177,1.2899496462
O,0,1.3820515204,0.,-0.2974256314
H,0,-0.8330598226,1.2253046177,-1.2899496462
H,0,-0.8330598226,-1.2253046177,-1.2899496462
O,0,-1.3820515204,0.,0.2974256314
H,0,1.262616514,-2.0252496089,-0.2490805498
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
Tetrahydrothiophene. C4H8S. C2 symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -555.436613. Local minimum.
0,1
H,0,0.9937082825,1.8135910085,0.0203478073
S,0,0.,0.,1.3195577887
C,0,-0.0015577345,-1.3521794454,0.0505991288
C,0,0.3432927179,-0.6859613413,-1.2872769889
C,0,-0.3432927179,0.6859613413,-1.2872769889
C,0,0.0015577345,1.3521794454,0.0505991288
H,0,-0.7258070038,2.1151825851,0.3398440129
H,0,-0.9937082825,-1.8135910085,0.0203478073
H,0,0.7258070038,-2.1151825851,0.3398440129
H,0,1.4298400933,-0.5550237322,-1.3653633088
H,0,0.0224501552,-1.308427786,-2.1312236608
H,0,-1.4298400933,0.5550237322,-1.3653633088
H,0,-0.0224501552,1.308427786,-2.1312236608
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
t-Butyl chloride. (CH3)3C-Cl. C3v symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -618.059615. Local minimum.
0,1
Cl,0,0.,0.,1.4939159994
C,0,0.,0.,-0.3701589072
C,0,0.,1.4612858249,-0.8176306065
C,0,1.2655106466,-0.7306429125,-0.8176306065
C,0,-1.2655106466,-0.7306429125,-0.8176306065
H,0,0.,1.5053279165,-1.9144743362
H,0,1.3036522167,-0.7526639583,-1.9144743362
H,0,-1.3036522167,-0.7526639583,-1.9144743362
H,0,0.8878222508,1.9858840077,-0.4524741035
H,0,-0.8878222508,1.9858840077,-0.4524741035
H,0,1.2759148743,-1.7618186271,-0.4524741035
H,0,2.163737125,-0.2240653807,-0.4524741035
H,0,-2.163737125,-0.2240653807,-0.4524741035
H,0,-1.2759148743,-1.7618186271,-0.4524741035
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
n-Butyl chloride. CH3-CH2-CH2-CH2-Cl. Cs symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -618.053851. Local minimum.
0,1
H,0,-1.1322392404,0.8850528186,2.9763489903
C,0,-0.4848450701,0.,2.9846907136
H,0,0.0689154588,0.,3.9300563361
C,0,0.4681300979,0.,1.7849215285
H,0,-1.1322392404,-0.8850528186,2.9763489903
H,0,1.1257325838,0.8789456679,1.8397384903
C,0,-0.2759988955,0.,0.4404617832
H,0,1.1257325838,-0.8789456679,1.8397384903
H,0,-0.9273998001,0.880444227,0.374026785
H,0,-0.9273998001,-0.880444227,0.374026785
C,0,0.6883230598,0.,-0.7376694719
H,0,1.3245728877,0.8881837148,-0.741654415
Cl,0,-0.1896413808,0.,-2.3330237269
H,0,1.3245728877,-0.8881837148,-0.741654415
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
Tetrahydropyrrole. C4H8NH. Cs symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -212.581750. Local minimum.
0 1
H,0,-0.7432491311,-2.0751268773,-0.3556846009
H,0,-2.1482767769,0.,-0.0737583014
C,0,-0.4483213498,1.1614999636,0.1722320298
C,0,1.0291432494,0.7786978167,-0.0572359097
C,0,1.0291432494,-0.7786978167,-0.0572359097
C,0,-0.4483213498,-1.1614999636,0.1722320298
N,0,-1.1700418698,0.,-0.3557529576
H,0,-0.6275284566,1.3251176956,1.252590768
H,0,-0.7432491311,2.0751268773,-0.3556846009
H,0,1.377110042,1.1608071738,-1.0216103215
H,0,1.6780210804,1.2000516928,0.7167419362
H,0,1.6780210804,-1.2000516928,0.7167419362
H,0,1.377110042,-1.1608071738,-1.0216103215
H,0,-0.6275284566,-1.3251176956,1.252590768
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
CH3-CH2-CH(CH3)-NO2. Nitro-s-butane. C1 symm.
B3-LYP/6-31G(d) Geom. Optimized Energy = -362.959742. Local minimum.
0 1
H,0,1.8807642521,1.4978971385,-0.0715315207
C,0,1.3441099428,0.5993646396,0.2587498666
C,0,2.1891825848,-0.6467181425,-0.023659651
C,0,-0.0159228194,0.612184156,-0.4502630619
H,0,1.1717262733,0.7091963991,1.3356140767
H,0,0.1032753872,0.4430788045,-1.5225318202
C,0,-0.8337407975,1.8720286486,-0.1749113793
N,0,-0.8151486398,-0.5973684237,0.0163652379
H,0,-0.2877279138,2.7451695987,-0.5464061834
H,0,-1.0030328013,1.9925947966,0.898334538
H,0,-1.8032887495,1.8353549826,-0.6819970897
H,0,3.1592808068,-0.5721106863,0.4784724704
H,0,2.3746322488,-0.7700515868,-1.09695806
H,0,1.69880967,-1.5568147715,0.3383035845
O,0,-1.078535006,-1.4601565539,-0.8161037234
O,0,-1.1327365139,-0.6353298861,1.2029348101
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
CH3-CH2-O-CH2-CH3. Diethyl ether. C2v symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -233.663459. Local minimum.
0 1
H,0,3.3143454038,0.,-0.1553711893
C,0,2.3793439958,0.,0.4158850033
H,0,2.3634970813,-0.8868638981,1.057785004
C,0,1.1824807458,0.,-0.5214047947
H,0,2.3634970813,0.8868638981,1.057785004
H,0,1.2054176851,-0.8870567474,-1.1789356064
H,0,1.2054176851,0.8870567474,-1.1789356064
O,0,0.,0.,0.2576977857
C,0,-1.1824807458,0.,-0.5214047947
C,0,-2.3793439958,0.,0.4158850033
H,0,-1.2054176851,-0.8870567474,-1.1789356064
H,0,-1.2054176851,0.8870567474,-1.1789356064
H,0,-3.3143454038,0.,-0.1553711893
H,0,-2.3634970813,0.8868638981,1.057785004
H,0,-2.3634970813,-0.8868638981,1.057785004
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
CH3-CH(OCH3)2. C1 symmetry. More stable conformer.
B3-LYP/6-31G(d) Geom. Optimized Energy = -308.871268. Local minimum.
0 1
H,0,-1.8775950437,-0.0412618398,-1.1505184492
C,0,-1.8804632456,-0.0629367601,-0.0567395181
C,0,-0.4600368551,-0.0728698391,0.4938566317
H,0,-0.472467602,-0.1971588654,1.587095978
H,0,-2.4225819321,0.810529928,0.3181220699
H,0,-2.4043672195,-0.9694430925,0.2599843474
O,0,0.238698359,1.1469264688,0.3216960814
O,0,0.2055636343,-1.1632363934,-0.1028248452
C,0,0.3739942414,1.5949347638,-1.0215402295
C,0,1.4623240735,-1.4595714853,0.4886601267
H,0,1.1117445401,2.4012355697,-1.0029223309
H,0,1.8649990989,-2.3243871647,-0.0443689739
H,0,-0.5697148765,1.9926590829,-1.4198407202
H,0,0.7303366304,0.7944647155,-1.6810564213
H,0,1.3497381526,-1.7149161321,1.5537802104
H,0,2.1609030211,-0.6185828807,0.4033323353
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
(CH3)3C-SH. t-butanethiol. Cs symm.
B3-LYP/6-31G(d) Geom. Optimized Energy = -556.643016. Local minimum.
0,1
C,0,0.0051810771,0.,-0.3555302785
S,0,0.0301961141,0.,1.5168830918
C,0,1.4830098292,0.,-0.7774646307
C,0,-0.6992404851,-1.2629209385,-0.8699361432
C,0,-0.6992404851,1.2629209385,-0.8699361432
H,0,-1.3098225414,0.,1.6953152374
H,0,1.5527760026,0.,-1.8721216996
H,0,2.0044231215,-0.8881911939,-0.4048666274
H,0,2.0044231215,0.8881911939,-0.4048666274
H,0,-0.6777454393,-1.2832000171,-1.9679259734
H,0,-1.7492368046,-1.289830883,-0.5570426922
H,0,-0.2096163288,-2.1680165379,-0.4982246239
H,0,-0.6777454393,1.2832000171,-1.9679259734
H,0,-1.7492368046,1.289830883,-0.5570426922
H,0,-0.2096163288,2.1680165379,-0.4982246239
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
CH3-CH2-S-S-CH2-CH3. Diethyl disulfide. C2h -> C2 symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -954.837434. Local minimum.
0 1
H,0,0.0670303843,3.9069931941,1.401883333
H,0,-1.4751661425,3.1881398984,0.9073121356
H,0,-0.3480449785,3.8013122246,-0.3179416207
C,0,-0.4162462967,3.2808423032,0.6431976678
H,0,1.3247738042,2.0123397848,0.321508485
H,0,0.1991783945,1.4041057841,1.5517650347
C,0,0.2685581764,1.915614211,0.5871200791
S,0,-0.55897418,0.8769016148,-0.7029021155
S,0,0.55897418,-0.8769016148,-0.7029021155
C,0,-0.2685581764,-1.915614211,0.5871200791
C,0,0.4162462967,-3.2808423032,0.6431976678
H,0,-1.3247738042,-2.0123397848,0.321508485
H,0,-0.1991783945,-1.4041057841,1.5517650347
H,0,-0.0670303843,-3.9069931941,1.401883333
H,0,1.4751661425,-3.1881398984,0.9073121356
H,0,0.3480449785,-3.8013122246,-0.3179416207
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
(CH3)3C-NH2. t-butylamine. Cs symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -213.8030947. Local minimum.
0,1
C,0,0.2035935545,-0.1460430697,1.5148183814
C,0,-0.000479942,0.0159872721,0.0004351243
C,0,-1.4876729874,-0.1460430697,-0.3506481807
C,0,0.8370549401,-1.0348447197,-0.7588895146
N,0,0.3824046108,1.4017119386,-0.3466951039
H,0,0.5458155202,-2.0594843823,-0.4948464615
H,0,1.9044176236,-0.9217055886,-0.5292485915
H,0,0.7128164889,-0.9217055887,-1.8435843376
H,0,-2.0872456348,0.6031964579,0.1760042402
H,0,-1.8511846907,-1.1433115672,-0.0779459628
H,0,-1.6524623341,-0.01510101,-1.4282051604
H,0,-0.1033260816,-1.1433115672,1.8499416351
H,0,-0.3791288799,0.6031964579,2.060056583
H,0,1.259889897,-0.0151010099,1.784118604
H,0,1.3754465884,1.5335028751,-0.1494616321
H,0,0.2831558367,1.5335028751,-1.3542580512
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
Tetramethylsilane. Si(CH3)4. Td symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -449.191778. Local minimum.
0,1
C
Si,1,rsic
C,2,rsic,1,109.471221
C,2,rsic,1,109.471221,3,120.,0
C,2,rsic,1,109.471221,3,-120.,0
H,1,rch,2,ach,3,180.,0
H,1,rch,2,ach,3,60.,0
H,1,rch,2,ach,3,-60.,0
H,3,rch,2,ach,1,180.,0
H,3,rch,2,ach,1,60.,0
H,3,rch,2,ach,1,-60.,0
H,4,rch,2,ach,1,180.,0
H,4,rch,2,ach,1,60.,0
H,4,rch,2,ach,1,-60.,0
H,5,rch,2,ach,1,180.,0
H,5,rch,2,ach,1,60.,0
H,5,rch,2,ach,1,-60.,0
rsic=1.896021
rch=1.096953
ach=111.342863
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
2-methyl thiophene. cyc-CH=CH-S-CH(CH3)=CH-. Cs symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -592.321465. Local minimum.
0,1
H,0,-0.3395526682,0.,-2.7252700271
S,0,-1.1539047716,0.,-0.3976735177
C,0,0.1144108285,0.,0.8094661131
H,0,2.2706006378,0.,0.7667721099
H,0,2.155069445,0.,-1.8676718482
C,0,0.0001572209,0.,-1.6983068897
C,0,1.2807593557,0.,-1.2253179959
C,0,1.3424279181,0.,0.2035458608
C,0,-0.202540146,0.,2.275802134
H,0,0.7268455592,0.,2.8540988345
H,0,-0.780888846,-0.8838661008,2.5718559405
H,0,-0.780888846,0.8838661008,2.5718559405
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
N-methyl pyrrole. cyc-CH=CH-N(CH3)-CH=CH-. Cs symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -249.477846. Local minimum.
0,1
H,0,0.,1.0678867444,-2.4325050489
N,0,0.,-0.0402053458,-0.6256885166
C,0,1.1196068013,-0.0151692785,0.1751648425
H,0,0.8864252261,-0.4757152294,-2.4659912227
H,0,-0.8864252261,-0.4757152294,-2.4659912227
C,0,-1.1196068013,-0.0151692785,0.1751648425
C,0,0.,0.0307345671,-2.0740748426
C,0,0.7118644798,0.0142471144,1.4917486411
H,0,2.1080693932,-0.0234591555,-0.263003631
C,0,-0.7118644798,0.0142471144,1.4917486411
H,0,-2.1080693932,-0.0234591555,-0.263003631
H,0,1.3627169963,0.0192790069,2.3559008122
H,0,-1.3627169963,0.0192790069,2.3559008122
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
Tetrahydropyran. C5H10O. Cs symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -271.770635. Local minimum.
0,1
O,0,-1.4281433904,0.,0.0366902021
C,0,1.4691311913,0.,0.0261029563
C,0,-0.7251056782,-1.1794805922,-0.3344353514
C,0,-0.7251056782,1.1794805922,-0.3344353514
C,0,0.6468875874,-1.2600200973,0.3409323689
C,0,0.6468875874,1.2600200973,0.3409323689
H,0,-0.6052520873,-1.2133629043,-1.4327495409
H,0,-1.3657881449,-2.0168880147,-0.0404545914
H,0,-0.6052520873,1.2133629043,-1.4327495409
H,0,-1.3657881449,2.0168880147,-0.0404545914
H,0,0.4996122074,-1.3450385064,1.4257724969
H,0,1.1715906191,-2.1659085527,0.0103373199
H,0,0.4996122074,1.3450385064,1.4257724969
H,0,1.1715906191,2.1659085527,0.0103373199
H,0,2.4116095302,0.,0.5870687378
H,0,1.7370423469,0.,-1.0409836717
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
CH3-CH2-CO-CH2-CH3. Diethyl ketone. C2v symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -271.785165. Local minimum.
0 1
H,0,-3.4559071033,0.,-0.4881131442
C,0,-2.5546946782,0.,0.1339435726
H,0,-2.5809843344,0.8807400858,0.7824415873
C,0,-1.2986145189,0.,-0.735099123
H,0,-2.5809843344,-0.8807400858,0.7824415873
H,0,-1.2820340954,0.8725298713,-1.4050522274
H,0,-1.2820340954,-0.8725298713,-1.4050522274
C,0,0.,0.,0.0673999594
O,0,0.,0.,1.2845169622
C,0,1.2986145189,0.,-0.735099123
C,0,2.5546946782,0.,0.1339435726
H,0,1.2820340954,0.8725298713,-1.4050522274
H,0,1.2820340954,-0.8725298713,-1.4050522274
H,0,2.5809843344,-0.8807400858,0.7824415873
H,0,2.5809843344,0.8807400858,0.7824415873
H,0,3.4559071033,0.,-0.4881131442
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
CH3-C(=O)-O-CH(CH3)2. C5H10O2 isomer. Isopropyl acetate. C1 symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -347.025712. Local minimum.
0,1
H,0,2.3853724137,-0.7103142651,1.5285964487
C,0,2.454452314,-0.663905481,0.436609255
H,0,3.3742116201,-0.1561153832,0.1450125648
C,0,1.2642682421,0.0854827801,-0.1315102481
H,0,2.4646413706,-1.6949587698,0.0678650998
O,0,1.3349010757,1.0923343466,-0.8011893809
O,0,0.1141063915,-0.5282818091,0.2088904137
C,0,-1.1318917283,0.0516350612,-0.2541422908
C,0,-1.5599439493,1.1780509886,0.6850494679
C,0,-2.1379092191,-1.0931616698,-0.3187040095
H,0,-0.9554211118,0.4603187118,-1.2541101395
H,0,-0.810043352,1.9738467009,0.6991101511
H,0,-1.6944065494,0.7974219375,1.7039642221
H,0,-2.5100548818,1.6091531215,0.3500925681
H,0,-3.1022138467,-0.7279644931,-0.6880784807
H,0,-2.2915208662,-1.5306361231,0.6739294893
H,0,-1.7864784913,-1.8817818111,-0.9918032332
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
Tetrahydrothiopyran. C5H10S. Cs symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -594.752990. Local minimum.
0,1
S,0,-0.0081167387,1.5218285348,0.
C,0,0.0654741078,-1.7292616615,0.
C,0,-0.3808805735,0.3738878075,1.3854308813
C,0,-0.3808805735,0.3738878075,-1.3854308813
C,0,0.386317221,-0.9486465227,1.2844533585
C,0,0.386317221,-0.9486465227,-1.2844533585
H,0,-1.4627068558,0.1908325529,1.4158746449
H,0,-0.1137407801,0.9166081004,2.2976845858
H,0,-1.4627068558,0.1908325529,-1.4158746449
H,0,-0.1137407801,0.9166081004,-2.2976845858
H,0,1.4633768549,-0.7425196465,1.3327667062
H,0,0.1382007882,-1.5665813281,2.1588087533
H,0,1.4633768549,-0.7425196465,-1.3327667062
H,0,0.1382007882,-1.5665813281,-2.1588087533
H,0,0.6231177547,-2.6742559948,0.
H,0,-1.0015943672,-1.9990053678,0.
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
Perhydropyridine. cyc-C5H10NH. Cs symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -251.903828. Local minimum.
0 1
H,0,-1.3129845363,2.0833440608,-0.1549001847
C,0,-0.758858064,1.216722958,0.2251865664
C,0,-0.758858064,-1.216722958,0.2251865664
C,0,1.4600309652,0.,0.219646487
C,0,0.7113945579,-1.2658941968,-0.2281252179
C,0,0.7113945579,1.2658941968,-0.2281252179
N,0,-1.4734731414,0.,-0.1795097651
H,0,-0.8015162012,-1.2712685766,1.3229315594
H,0,1.5408286952,0.,1.3170767123
H,0,0.7464348693,-1.3440388974,-1.3253383013
H,0,0.7464348693,1.3440388974,-1.3253383013
H,0,-1.5687619709,0.,-1.1956211936
H,0,-0.8015162012,1.2712685766,1.3229315594
H,0,-1.3129845363,-2.0833440608,-0.1549001847
H,0,2.4864439153,0.,-0.1683056368
H,0,1.2006546847,-2.1661870066,0.1677086118
H,0,1.2006546847,2.1661870066,0.1677086118
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
(CH3)3C-O-CH3. t-butyl methyl ether. Cs symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -272.974778. Local minimum.
0,1
H,0,-0.5536684386,0.,-2.5068606847
H,0,-1.6734532047,0.8863606386,-1.4455994295
H,0,-1.6734532047,-0.8863606386,-1.4455994295
H,0,0.254398895,2.1607727001,-0.3618688081
H,0,1.6565987422,1.2822946738,0.2843491789
H,0,1.3741982885,1.3248864765,-1.4579495022
O,0,-0.7942106949,0.,0.79717841
C,0,0.0085219704,0.,-0.4003563968
C,0,0.8759504145,1.2670388596,-0.4838251124
C,0,-1.0354778124,0.,-1.5231266906
C,0,0.8759504145,-1.2670388596,-0.4838251124
H,0,1.6565987422,-1.2822946738,0.2843491789
H,0,1.3741982885,-1.3248864765,-1.4579495022
H,0,0.254398895,-2.1607727001,-0.3618688081
C,0,-0.1261218228,0.,2.0418247451
H,0,-0.9089443709,0.,2.805764275
H,0,0.4999369709,0.8920493736,2.1908288271
H,0,0.4999369709,-0.8920493736,2.1908288271
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
1,3-DiFluorobenzene. C6H4F2. C2v symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -430.714993. Local minimum.
0 1
F,0,2.351784287,0.,-0.9844717777
C,0,1.18700337,0.,-0.3065462817
C,0,-1.2153552773,0.,1.0842081709
C,0,0.,0.,-1.0307490504
C,0,1.2153552773,0.,1.0842081709
C,0,0.,0.,1.7710951386
C,0,-1.18700337,0.,-0.3065462817
H,0,0.,0.,-2.114224636
H,0,2.1681641533,0.,1.6018105252
H,0,0.,0.,2.8570763849
F,0,-2.351784287,0.,-0.9844717777
H,0,-2.1681641533,0.,1.6018105252
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
1,4-DiFluorobenzene. C6H4F2. D2h symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -430.713873. Local minimum.
0,1
C,0,0.,0.,1.3715530975
C,0,1.2166849866,0.,0.6976968482
C,0,1.2166849866,0.,-0.6976968482
C,0,0.,0.,-1.3715530975
C,0,-1.2166849866,0.,-0.6976968482
C,0,-1.2166849866,0.,0.6976968482
F,0,0.,0.,2.7219873768
F,0,0.,0.,-2.7219873768
H,0,2.1428069103,0.,1.2626273753
H,0,2.1428069103,0.,-1.2626273753
H,0,-2.1428069103,0.,-1.2626273753
H,0,-2.1428069103,0.,1.2626273753
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
Fluorobenzene. C2v symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -331.482299. Local minimum.
0,1
F,0,0.,0.,-2.2824911225
C,0,0.,0.,-0.9317438668
C,0,1.2174246156,0.,-0.2603437173
C,0,-1.2174246156,0.,-0.2603437173
C,0,1.2085867943,0.,1.1355294126
C,0,-1.2085867943,0.,1.1355294126
C,0,0.,0.,1.8359048512
H,0,2.141948893,0.,-0.8285300184
H,0,-2.141948893,0.,-0.8285300184
H,0,2.1516191321,0.,1.6751575052
H,0,-2.1516191321,0.,1.6751575052
H,0,0.,0.,2.9219708795
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
(CH3)2CH-O-CH(CH3)2. Di-isopropyl ether. C2 symmetry.
B3-LYP/6-31G(d) Geom. Optimized Energy = -312.296751. Local minimum.
0 1
O,0,0.,0.,0.5254350823
C,0,1.203360895,-0.1559854492,-0.2322386204
C,0,-1.203360895,0.1559854492,-0.2322386204
C,0,2.1721211881,-0.9469322728,0.6423038795
C,0,-2.1721211881,0.9469322728,0.6423038795
C,0,1.7685652363,1.2096405611,-0.6356382706
C,0,-1.7685652363,-1.2096405611,-0.6356382706
H,0,0.9908223947,-0.7390432253,-1.1426089144
H,0,-0.9908223947,0.7390432253,-1.1426089144
H,0,1.0500931132,1.7769401475,-1.2377444296
H,0,-1.0500931132,-1.7769401475,-1.2377444296
H,0,2.6847295596,1.0957025817,-1.2272362524
H,0,-2.6847295596,-1.0957025817,-1.2272362524
H,0,2.0028561306,1.7982060564,0.2584979237
H,0,-2.0028561306,-1.7982060564,0.2584979237
H,0,1.7491576608,-1.9238782971,0.8964820085
H,0,-1.7491576608,1.9238782971,0.8964820085
H,0,2.3640833782,-0.4056272208,1.5756332555
H,0,-2.3640833782,0.4056272208,1.5756332555
H,0,3.1278404126,-1.1002830263,0.1286741487
H,0,-3.1278404126,1.1002830263,0.1286741487
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
pf5 b3lyp/6-31g* = -840.676389
0 1
p1
f1 p1 rf1
f2 p1 rf2 f1 90.0
f3 p1 rf1 f2 90.0 f1 180.0
f4 p1 rf2 f1 90.0 f2 120.0
f5 p1 rf2 f1 90.0 f2 -120.0
 rf1=1.59696539
 rf2=1.56930545
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
sf6 octahedral symmetry b3lyp/6-31g* = -997.1067172
0 1
s1
f1 s1 rf1
f2 s1 rf1 f1 90.0
f3 s1 rf1 f2 90.0 f1 180.0
f4 s1 rf1 f2 90.0 f1 90.0
f5 s1 rf1 f2 90.0 f1 -90.0
f6 s1 rf1 f1 90.0 f2 180.0
 rf1=1.60001826
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
P4 Td symmetry b3lyp/6-31g* = -1365.441823
0 1
x1
p1 x1 rp1
p2 x1 rp1 p1 109.471221
p3 x1 rp1 p1 109.471221 p2 109.471221 1
p4 x1 rp1 p1 109.471221 p2 109.471221 -1
 rp1=1.35792546
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
SO3 D3h symmetry b3lyp/6-31g* = -623.7592008
0 1
s1
o1 s1 ro1
o2 s1 ro1 o1 120.0
o3 s1 ro1 o1 120.0 o2 180.0
 ro1=1.45326345
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
SCl2 C2v symmetry b3lyp/6-31g* = -1318.5549744
0 1
s1
cl1 s1 rcl1
cl2 s1 rcl1 cl1 acl2
 rcl1=2.06542632
 acl2=104.61867512
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
POCl3 C3v symmetry b3lyp/6-31g* = -1797.2335093
0 1
p1
o1 p1 ro1
cl1 p1 rcl1 o1 acl1
cl2 p1 rcl1 o1 acl1 cl1 120.0
cl3 p1 rcl1 o1 acl1 cl1 -120.0
 ro1=1.47199323
 rcl1=2.03834316
 acl1=114.82660888
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
PCl5 D3h symmetry b3lyp/6-31g* = -2642.3568519
0 1
p1
cl1 p1 rclax
cl2 p1 rcleq cl1 90.0
cl3 p1 rclax cl2 90.0 cl1 180.0
cl4 p1 rcleq cl1 90.0 cl2 120.0
cl5 p1 rcleq cl1 90.0 cl2 -120.0
 rclax=2.17618373
 rcleq=2.07059302
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
Cl2O2S C2v symmetry b3lyp/6-31g* = -1468.9419902
0 1
s1
x1 s1 1.0
x2 s1 1.0 x1 90.0
x3 s1 1.0 x1 90.0 x2 90.0
o1 s1 ro1 x1 90.0 x2 to1
o2 s1 ro1 x1 90.0 x2 -to1
x4 s1 1.0 x3 90.0 x2 180.0
cl1 s1 rcl1 x3 90.0 x4 tcl1
cl2 s1 rcl1 x3 90.0 x4 -tcl1
 ro1=1.44767526
 to1=61.81056412
 rcl1=2.08246094
 tcl1=50.31257695
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
PCl3 C3v symmetry b3lyp/6-31g* = -1721.9990889
0 1
p1
x1 p1 1.0
cl1 p1 rcl1 x1 acl1
cl2 p1 rcl1 x1 acl1 cl1 120.0
cl3 p1 rcl1 x1 acl1 cl1 -120.0
 rcl1=2.09018344
 acl1=116.78151097
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
Cl2S2 C2 symmetry b3lyp/6-31g* = -1716.7588596
0 1
s1
s2 s1 rs2
cl1 s1 rcl1 s2 acl1
cl2 s2 rcl1 s1 acl1 cl1 tcl2
 rs2=1.98150926
 rcl1=2.12151295
 acl1=109.4227614
 tcl2=87.16065459
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
SiCl2 1A1 C2v symmetry b3lyp/6-31g* = -1209.9503841
0 1
si1
cl1 si1 rcl1
cl2 si1 rcl1 cl1 acl2
 rcl1=2.10944632
 acl2=102.27235634
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
cf3cl b3lyp/6-31g* = -797.8167156
0 1
c1
cl1 c1 rcl1
f1 c1 rf1 cl1 af1
f2 c1 rf1 cl1 af1 f1 120.0
f3 c1 rf1 cl1 af1 f1 -120.0
 rcl1=1.78351631
 rf1=1.33081356
 af1=109.96602147
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
c2f6 b3lyp/6-31g* = -675.2548542
0 1
c1
c2 c1 rc2
f1 c1 rf1 c2 af1
f2 c1 rf1 c2 af1 f1 120.0
f3 c1 rf1 c2 af1 f1 -120.0
f4 c2 rf1 c1 af1 f1 180.0
f5 c2 rf1 c1 af1 f4 120.0
f6 c2 rf1 c1 af1 f4 -120.0
 rc2=1.54423758
 rf1=1.3382683
 af1=109.84452293
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
cf3 b3lyp/6-31g* = -337.5509879
0 2
c1
x1 c1 1.0
f1 c1 rf1 x1 af1
f2 c1 rf1 x1 af1 f1 120.0
f3 c1 rf1 x1 af1 f1 -120.0
 rf1=1.32692512
 af1=107.63353446
--link1--
%mem=20000000
%chk=g23b3lyptest
# b3lyp/6-31g* opt(z-matrix)
C6H5 phenyl radical C2v symmetry b3lyp/6-31g* = -231.5612785
0 2
c1
x1 c1 1.0
c2 c1 rc2 x1 90.0
x2 c2 1.0 c1 90.0 x1 0.0
c3 c1 rc3 x1 90.0 c2 tc3
c4 c1 rc3 x1 90.0 c2 -tc3
c5 c3 rc5 c1 ac5 x1 -90.0
c6 c4 rc5 c1 ac5 x1 90.0
h1 c2 rh1 x2 90.0 c1 180.0
h2 c3 rh2 c1 ah2 x1 90.0
h3 c4 rh2 c1 ah2 x1 -90.0
h4 c5 rh4 c3 ah4 c1 180.0
h5 c6 rh4 c4 ah4 c1 180.0
 rc2=2.72450701
 rc3=1.37786156
 tc3=62.878771
 rc5=1.4045274
 ac5=116.6284918
 rh1=1.0866078
 rh2=1.08680004
 ah2=122.37017557
 rh4=1.08764473
 ah4=119.69463711