%mem=10000000 # mp2(full)/6-31g* C4H6 isomer. CH3-CH=C=CH2. C1 symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -155.422900 (HF = -154.898272). 0 1 H,0,0.6179631996,1.9727540787,-1.4663006569 C,0,0.3782238122,1.6817771094,-0.4387375078 H,0,1.312300936,1.4931473833,0.0940270557 C,0,-0.5019006628,0.4616909415,-0.4204015294 H,0,-0.1249207517,2.53118706,0.0338901848 C,0,-0.1793490304,-0.6703172602,0.160709911 H,0,-1.4654393299,0.5340361223,-0.9244707459 C,0,0.1493184907,-1.7989702092,0.743598256 H,0,0.6808824308,-2.5810782044,0.2088882665 H,0,-0.0985421431,-1.9951299285,1.7829511162 --link1-- %mem=10000000 # mp2(full)/6-31g* C5H8 isoprene H2C=CHC(CH3)=CH2 trans mp2(full)/6-31g* = -194.6176205 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=1.34564262 rc3=1.4646489 ac3=119.6845773 rc4=1.34268939 ac4=125.36514571 tc4=180.00184595 rc5=1.50297076 ac5=121.63732033 tc5=180.00016252 rh1=1.08621517 ah1=121.47064946 th1=0.00000013 rh2=1.08552027 ah2=121.80274131 th2=180.00010749 rh3=1.08991864 ah3=115.89124338 th3=0.00187788 rh4=1.08464694 ah4=121.0629151 th4=179.99982823 rh5=1.08474658 ah5=122.4134517 th5=180.00037115 rh6=1.09468321 ah6=110.98916497 th6=59.62570563 rh7=1.09226644 ah7=110.80098439 th7=120.37168852 rh8=1.09468433 ah8=110.98889438 th8=-119.25776283 --link1-- %mem=10000000 # mp2(full)/6-31g* cyclopentane twist c5h10 C2 symmetry. Note: NImag=1 but has same hf/6-31g* energy and structure as nosym species (zpe=0.134563,Etherm=0.139933) mp2(full)/6-31g* = -195.8401008 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=2.31979121 rc2=0.76343534 rc4=1.5316738 ac4=102.82341114 tc4=21.74376733 rh1=1.09394758 ah1=110.90430963 th1=134.24656366 rh3=1.09449312 ah3=113.65449483 th3=122.52762438 rh5=1.09683957 ah5=109.48752416 th5=120.29396553 rh7=1.09544565 ah7=109.17394418 th7=117.96283408 rh9=1.0940256 ah9=112.95332269 th9=118.88042225 --link1-- %mem=10000000 # mp2(full)/6-31g* n-pentane c5h12 mp2(full)/6-31g* = -197.0155322 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=1.52508799 tc2=123.31548598 rc4=1.52479816 ac4=112.81175042 rh1=1.09832149 th1=53.10649118 rh3=1.0969251 ah3=109.14211231 th3=57.88208474 rh7=1.09410401 ah7=110.84314462 th7=59.79016977 rh11=1.09363906 ah11=111.5323897 --link1-- %mem=10000000 # mp2(full)/6-31g* Neopentane. C(CH3)4. Td symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -197.023254 (HF = -196.333108). 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=1.528301 RH=1.094761 A1=110.941331 --link1-- %mem=10000000 # mp2(full)/6-31g* 1,3-cyclohexadiene. C6H8. C2 symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -232.6228171 (HF = -231.829545). 0,1 H,0,1.2581414379,0.1627748701,-2.0487963671 C,0,0.7248928133,-0.2397169696,-1.1813294811 C,0,0.7133174,0.1596591578,1.2533418136 C,0,-1.411086205,-0.1485527497,0.100697176 C,0,-0.7133174,-0.1596591578,1.2533418136 C,0,-0.7248928133,0.2397169696,-1.1813294811 C,0,1.411086205,0.1485527497,0.100697176 H,0,1.2013102104,0.3962202872,2.1958301035 H,0,-2.4800776256,-0.3484975143,0.0956496235 H,0,-1.2013102104,-0.3962202872,2.1958301035 H,0,-0.7449977178,1.3365334966,-1.2789404108 H,0,2.4800776256,0.3484975143,0.0956496235 H,0,0.7449977178,-1.3365334966,-1.2789404108 H,0,-1.2581414379,-0.1627748701,-2.0487963671 --link1-- %mem=10000000 # mp2(full)/6-31g* para-cyclohexadiene. C6H8. D2h symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -232.620867 (HF = -231.831931). 0,1 H,0,0.,0.871293467,-2.172430416 C,0,0.,0.,-1.5003313239 C,0,1.2485216985,0.,0.6693301074 C,0,-1.2485216985,0.,0.6693301074 C,0,0.,0.,1.5003313239 C,0,-1.2485216985,0.,-0.6693301074 C,0,1.2485216985,0.,-0.6693301074 H,0,2.1974172406,0.,1.2030702332 H,0,2.1974172406,0.,-1.2030702332 H,0,0.,0.871293467,2.172430416 H,0,-2.1974172406,0.,-1.2030702332 H,0,-2.1974172406,0.,1.2030702332 H,0,0.,-0.871293467,-2.172430416 H,0,0.,-0.871293467,2.172430416 --link1-- %mem=10000000 # mp2(full)/6-31g* C6H12. Cyclohexane (chair). D3d symmetry. MP2(full)/6-31G* Geom. Optimized Energy = -235.021609. (HF= -234.207157). 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=1.45493687 cha=1.09846997 chb=1.09639665 xchb=160.59282058 xcha=92.7572035 xx=0.46571786 --link1-- %mem=10000000 # mp2(full)/6-31g* n-hexane c6h14 mp2(full)/6-31g* = -236.1861154 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=0.7625683 rc3=1.5252857 ac3=113.31785242 rc5=1.52475926 ac5=112.81135352 rh1=1.09826073 ah1=109.30260423 th1=122.06104495 rh5=1.09692932 ah5=109.14040909 th5=57.8771669 rh9=1.09411959 ah9=110.84841458 th9=59.79302535 rh13=1.09368162 ah13=111.53055687 --link1-- %mem=10000000 # mp2(full)/6-31g* 3-methyl pentane C6H14 mp2(full)/6-31g* = -236.1866009 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=1.53167304 tc2=125.0574727 rc4=1.5259914 ac4=114.76840406 tc4=173.03095645 rc6=1.52672537 tc6=-50.00063083 rh1=1.10115732 th1=58.20451184 rh2=1.09721112 ah2=108.40390463 th2=-121.83842886 rh4=1.09841189 ah4=108.6685992 th4=123.14163093 rh6=1.09378731 ah6=110.79180899 th6=185.51599879 rh8=1.09456153 ah8=110.75729333 th8=119.52561983 rh10=1.09232469 ah10=111.99215957 th10=-119.95663153 rh12=1.09617287 ah12=110.15182269 rh13=1.09265726 ah13=111.70760477 th13=119.94722364 --link1-- %mem=10000000 # mp2(full)/6-31g* neutralIP C6H5-CH3 (Toluene. Cs) mp2(full)/6-31G* (Plane of ring is perpendicular to symmetry plane). MP2(full)/6-31G* Geom. Optimized Energy = -270.662873. (HF = -269.738956). 0,1 C -.009688 .912760 .000000 C -.006861 .195983 1.201550 C -.006861 .195983 -1.201550 C -.006861 -1.198328 1.204953 C -.006861 -1.198328 -1.204953 C -.004765 -1.900643 .000000 C .029546 2.417694 .000000 H 1.060813 2.786438 .000000 H -.467164 2.824939 -.884877 H -.467164 2.824939 .884877 H -.009740 -1.736697 2.149654 H -.009740 -1.736697 -2.149654 H -.007487 -2.987617 .000000 H -.012712 .736985 2.146302 H -.012712 .736985 -2.146302 --link1-- %mem=10000000 # mp2(full)/6-31g* n-heptane c7h16 mp2(full)/6-31g* = -275.3567021 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=1.52534865 tc2=123.3752148 rc4=1.52529133 ac4=113.31484965 rc6=1.52477086 ac6=112.80780068 rh1=1.09819564 th1=53.12638531 rh3=1.09825027 ah3=109.29888909 th3=57.93713361 rh7=1.0969362 ah7=109.14104997 th7=57.87852742 rh11=1.09411954 ah11=110.84770594 th11=59.79284985 rh15=1.09368656 ah15=111.53062138 --link1-- %mem=10000000 # mp2(full)/6-31g* cyclooctatetraene C8H8 mp2(full)/6-31g* = -308.566092 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=1.53372884 rx5=1.73996384 ax5=118.14513039 rc1=0.67300542 rc5=0.67301255 rh1=1.09077635 ah1=117.95234804 th1=219.03318625 rh5=1.09075981 ah5=117.96188965 th5=169.17573815 --link1-- %mem=10000000 # mp2(full)/6-31g* n-octane mp2(full)/6-31g* = -314.5272915 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=0.76278409 rc3=1.52535208 ac3=113.24594742 rc5=1.52529854 ac5=113.31188633 rc7=1.5247731 ac7=112.80843288 rh1=1.0981806 ah1=109.2713683 th1=122.06471974 rh5=1.09825905 ah5=109.29961765 th5=57.93834585 rh9=1.09693795 ah9=109.14053401 th9=57.87822817 rh13=1.09412089 ah13=110.84721193 th13=59.79242973 rh17=1.09369201 ah17=111.53154441 --link1-- %mem=10000000 # mp2(full)/6-31g* Naphthalene. C10H8. mp2(full)/6-31G* = 0 1 C,0,0.,0.,0.7154678677 C,0,0.,0.,-0.7154678677 C,0,0.,1.2401192068,1.4019510264 C,0,0.,-1.2401192068,1.4019510264 C,0,0.,1.2401192068,-1.4019510264 C,0,0.,-1.2401192068,-1.4019510264 C,0,0.,-2.4297005635,0.7065024619 C,0,0.,2.4297005635,0.7065024619 H,0,0.,1.2388471061,2.4907879883 H,0,0.,-1.2388471061,2.4907879883 C,0,0.,-2.4297005635,-0.7065024619 C,0,0.,2.4297005635,-0.7065024619 H,0,0.,1.2388471061,-2.4907879883 H,0,0.,-1.2388471061,-2.4907879883 H,0,0.,-3.3743315665,1.2449560719 H,0,0.,3.3743315665,1.2449560719 H,0,0.,-3.3743315665,-1.2449560719 H,0,0.,3.3743315665,-1.2449560719 --link1-- %mem=10000000 # mp2(full)/6-31g* azulene C10H8 mp2(full)/6-31g* = -384.6068316 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=1.40286387 rc3=1.40285768 ac3=110.0552352 rc4=1.40280573 ac4=108.44785569 rc5=1.40275135 ac5=108.45356066 rc6=1.38973489 ac6=127.5052242 rc7=1.38973606 ac7=127.48447679 rc8=1.3971916 ac8=128.75540196 rc9=1.39723847 ac9=128.74881418 rc10=1.39711913 ac10=128.92226858 rh1=1.08649035 ah1=124.97491947 rh2=1.08508274 ah2=125.21189452 rh3=1.08509366 ah3=125.20649184 rh4=1.09179948 ah4=115.39680411 rh5=1.09177984 ah5=115.41724944 rh6=1.08870307 ah6=115.54331679 rh7=1.08872308 ah7=115.52678574 rh8=1.08978749 ah8=115.17662064 --link1-- %mem=10000000 # mp2(full)/6-31g* CH3-C(=O)-OCH3. trans C-C-O-C, Z-Methyl Acetate. MP2(full)/6-31G* Geom. Optimized Energy = -267.593234. (HF = -266.833188). 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=1.21816829 O3C1=1.35621759 C4C1=1.50272741 C5O3=1.43958101 H6C4=1.08887046 H7C4=1.09215616 H9C5=1.08800287 H10C5=1.09077068 O3C1O2=123.44181891 C4C1O2=126.05267701 C5O3C1=114.00547006 H6C4C1=109.2491435 H7C4C1=109.84221462 H9C5O3=105.13508396 H10C5O3=110.45564069 DIH1=120.87197523 DIH2=119.59162278 --link1-- %mem=10000000 # mp2(full)/6-31g* t-butanol. (CH3)3C-OH. Cs symm. MP2(full)/6-31G* Geom. Optimized Energy = -232.884749 (HF = -232.151810). 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=1.43794831 r2=1.51839497 r3=1.52398959 r4=0.97380484 r5=1.09355403 r6=1.09283543 r7=1.09418661 r8=1.09600841 r9=1.09289479 tha1=104.48471853 tha2=109.53797837 tha3=106.91735403 tha4=110.79262586 tha5=109.89080243 tha6=111.33541169 tha7=110.5090604 tha8=109.83535879 dih1=118.97786749 dih2=59.58556447 dih3=182.81214819 dih4=62.96930008 dih5=56.51423298 --link1-- %mem=10000000 # mp2(full)/6-31g* neutralIP: C6H5-NH2 (Aniline, Cs) mp2(full)/6-31G* geom Optimized Energy = -286.683433. (HF = -285.729179). 0,1 C -.006731 .934766 .000000 C .006654 .221924 1.205747 C .006654 .221924 -1.205747 C .006654 -1.170616 1.202473 C .006654 -1.170616 -1.202473 C .010503 -1.877232 .000000 N .064161 2.337919 .000000 H -.340044 2.758633 -.830402 H -.340044 2.758633 .830402 H .010543 -1.705214 2.149344 H .010543 -1.705214 -2.149344 H .009977 -2.963545 .000000 H .008788 .765189 2.149139 H .008788 .765189 -2.149139 --link1-- %mem=10000000 # mp2(full)/6-31g* neutralIP: C6H5-OH (Phenol, Planar Cs) mp22(full)/6-31G* geom Optimized Energy = -306.523449. (HF = -305.555880). 0,1 C .000000 .937146 .000000 C -1.205853 .234638 .000000 C -1.192040 -1.160372 .000000 C .016134 -1.854562 .000000 C 1.217058 -1.141800 .000000 C 1.215222 .249837 .000000 O .062735 2.309303 .000000 H -.845703 2.658414 .000000 H -2.152618 .773041 .000000 H -2.134427 -1.702203 .000000 H .023244 -2.940753 .000000 H 2.165461 -1.673046 .000000 H 2.139030 .820810 .000000 --link1-- %mem=10000000 # mp2(full)/6-31g* C4H6O divinyl ether H2C=CH-O-CH=CH2 mp2(full)/6-31g* = -230.4619039 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=1.37286058 ac2=117.27963319 rc3=1.33264536 ac3=121.20428655 rh1=1.08872564 ah1=115.54215419 rh3=1.08145044 ah3=119.67224106 rh5=1.082714 ah5=121.36949105 --link1-- %mem=10000000 # mp2(full)/6-31g* tetrahydrofuran C4H8O C2 symmetry mp2(full)/6-31g* = -231.6922864 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=2.23930528 rc1=1.43547384 tc1=54.62428496 rc3=0.76291928 tc3=64.62829722 rh1=1.0941762 ah1=108.34905598 th1=122.41660455 rh2=1.09868001 ah2=109.30549265 th2=117.865835 rh5=1.09469452 ah5=110.39997779 th5=116.64104376 rh6=1.09324091 ah6=112.84029174 th6=121.44463919 --link1-- %mem=10000000 # mp2(full)/6-31g* cyclopentanone C5H8O C2 symmetry mp2(full)/6-31g* = -269.7101119 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=2.28615944 ro1=1.22160673 rc2=1.52499063 tc2=125.71868373 rc4=0.76862991 tc4=65.78729288 rh1=1.09805284 ah1=107.59147196 th1=-117.93057964 rh3=1.09310167 ah3=110.7848788 th3=125.10217956 rh5=1.09604455 ah5=109.6125105 th5=-117.40910294 rh7=1.09325398 ah7=112.82547813 th7=122.90519924 --link1-- %mem=10000000 # mp2(full)/6-31g* benzoquinone C6H4O2 mp2(full)/6-31g* = -380.3612844 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=2.87962158 ro1=1.23647021 rc3=1.47876006 tc3=121.19779269 rh1=1.08670836 ah1=116.27831026 --link1-- %mem=10000000 # mp2(full)/6-31g* pyrimidine C4H4N2 mp2(full)/6-31g* = -263.5362862 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=2.66510328 rn1=1.34096189 tn1=116.32310204 rc3=1.342558 ac3=115.61646778 rh1=1.08748284 rh2=1.08512871 rh3=1.08818567 ah3=116.29239186 --link1-- %mem=10000000 # mp2(full)/6-31g* dimethyl sulfone (CH3)2SO2 C2H6O2S 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=1.46773793 to1=60.50565041 rc1=1.78253379 tc1=128.19438225 rh1=1.0914192 ah1=106.17903972 rh3=1.09057463 ah3=109.74950217 th3=118.65948748 --link1-- %mem=10000000 # mp2(full)/6-31g* Chlorobenzene C6H6Cl 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=2.778257 rcl1=1.74021852 rc3=1.39332603 tc3=119.39319135 rh1=1.08645758 rc5=1.39481559 tc5=120.13428485 rh2=1.08590299 ah2=119.91475086 rh4=1.0868144 ah4=120.18073342 --link1-- %mem=10000000 # mp2(full)/6-31g* N==C-CH2-CH2-C==N. C2h symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -263.533832 (HF = -262.679521). 0 1 C,0,0.1735665357,0.,1.8696460109 N,0,-0.2006879207,0.,2.9879986414 C,0,0.6073796222,0.,0.4726502275 H,0,1.2285556579,-0.8814486181,0.2880843631 H,0,1.2285556579,0.8814486181,0.2880843631 C,0,-0.6073796222,0.,-0.4726502275 H,0,-1.2285556579,-0.8814486181,-0.2880843631 C,0,-0.1735665357,0.,-1.8696460109 H,0,-1.2285556579,0.8814486181,-0.2880843631 N,0,0.2006879207,0.,-2.9879986414 --link1-- %mem=10000000 # mp2(full)/6-31g* C4H4N2. 1,4-dipyridine. D2h symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -263.530423 (HF = -262.679620). 0 1 H,0,-2.0673377942,0.,-1.2573828129 N,0,0.,0.,1.4153731976 N,0,0.,0.,-1.4153731976 C,0,-1.1347904706,0.,0.6972126932 C,0,1.1347904706,0.,0.6972126932 C,0,1.1347904706,0.,-0.6972126932 C,0,-1.1347904706,0.,-0.6972126932 H,0,-2.0673377942,0.,1.2573828129 H,0,2.0673377942,0.,1.2573828129 H,0,2.0673377942,0.,-1.2573828129 --link1-- %mem=10000000 # mp2(full)/6-31g* CH3-C(=O)-C==CH. Cs symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -229.287721 (HF = -228.583778). 0 1 H,0,1.6096611954,-0.8819409068,1.1316041459 C,0,0.9947710279,0.,1.3369958081 H,0,0.6734562497,0.,2.3794921321 C,0,-0.2175566258,0.,0.4444863301 H,0,1.6096611954,0.8819409068,1.1316041459 O,0,-1.3685072602,0.,0.8729343727 C,0,0.0482045008,0.,-0.9895202201 C,0,0.2738691253,0.,-2.1895095365 H,0,0.4595512717,0.,-3.2408896954 --link1-- %mem=10000000 # mp2(full)/6-31g* CH3-CH=CH-CHO. Cs symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -230.506139. (HF = -229.800715). 0 1 H,0,0.1198249335,-0.8798231072,2.9847525549 C,0,-0.2088795415,0.,2.421946669 H,0,-1.3004864413,0.,2.3853040014 C,0,0.3800849025,0.,1.0503626212 H,0,0.1198249335,0.8798231072,2.9847525549 C,0,-0.3217844961,0.,-0.0950915364 H,0,1.4698191237,0.,0.9869701747 H,0,-1.4094734198,0.,-0.1066121544 C,0,0.3609723933,0.,-1.3926888146 O,0,-0.2165904923,0.,-2.475245606 H,0,1.4708552593,0.,-1.3403759185 --link1-- %mem=10000000 # mp2(full)/6-31g* Acetic anhydride. CH3-C(=O)-O-C(=O)-CH3. C2v -> C2 symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -380.646344 (HF = -379.576859). 0 1 O,0,0.,0.,0.6197448335 C,0,-0.0038653134,1.2083864137,-0.0874773955 O,0,0.4534880285,1.3342892088,-1.1968152286 C,0,-0.5982065988,2.2809079542,0.7748078554 C,0,0.0038653134,-1.2083864137,-0.0874773955 O,0,-0.4534880285,-1.3342892088,-1.1968152286 C,0,0.5982065988,-2.2809079542,0.7748078554 H,0,0.5098457331,-3.2407632282,0.268220594 H,0,0.0848622178,-2.3109926025,1.7381485834 H,0,1.6495326343,-2.0521385912,0.9651905584 H,0,-0.5098457331,3.2407632282,0.268220594 H,0,-0.0848622178,2.3109926025,1.7381485834 H,0,-1.6495326343,2.0521385912,0.9651905584 --link1-- %mem=10000000 # mp2(full)/6-31g* 2,5-Dihydrothiophene. C4H6S. C2v symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -553.117864 (HF = -552.454770). 0 1 S,0,0.620148567,0.9140649331,0.5727125556 C,0,-0.7229825735,0.9140542722,-0.6676806484 C,0,0.7267955711,-0.9084341232,0.6712019846 C,0,-1.0253338613,-0.5269577127,-0.946904673 C,0,-0.3044852837,-1.4331226817,-0.2811947883 H,0,-1.5988809416,1.4384466197,-0.2723516988 H,0,1.7329259685,-1.2408716109,0.3961434384 H,0,-0.3984549626,1.4384466197,-1.5722052525 H,0,0.5324999895,-1.2408716109,1.6959969921 H,0,-1.8004169806,-0.7878737369,-1.6627006253 H,0,-0.4340132602,-2.5055537372,-0.4008149928 --link1-- %mem=10000000 # mp2(full)/6-31g* (CH3)2CH-CN. Cs symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -210.694646. (HF = -209.992444). 0 1 H,0,-0.263475424,2.1668162569,0.5515715052 C,0,0.1447847697,1.2684352761,1.0198544837 H,0,1.233934666,1.2987326578,0.9339058437 C,0,-0.406065477,0.,0.3629450768 H,0,-0.1197101032,1.2775758541,2.0806611751 C,0,-0.1026912186,0.,-1.0731734613 H,0,-1.4988137071,0.,0.4580711743 C,0,0.1447847697,-1.2684352761,1.0198544837 H,0,1.233934666,-1.2987326578,0.9339058437 H,0,-0.263475424,-2.1668162569,0.5515715052 H,0,-0.1197101032,-1.2775758541,2.0806611751 N,0,0.1589197667,0.,-2.2238902458 --link1-- %mem=10000000 # mp2(full)/6-31g* CH3-CO-CH2-CH3. Methyl ethyl ketone. Cs symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -231.712656. (HF = -230.995542). 0 1 H,0,-0.6936479882,-0.8797163451,2.0613900382 C,0,-0.0502242014,0.,2.0020373904 H,0,-0.6936479882,0.8797163451,2.0613900382 C,0,0.7403110857,0.,0.704157698 H,0,0.6218199661,0.,2.8638781243 C,0,-0.1423540259,0.,-0.5284447839 H,0,1.4043140083,-0.8726866311,0.6435904683 H,0,-0.1781637232,0.,-2.6672323916 H,0,1.2046458169,-0.881342238,-1.9580913598 H,0,1.2046458169,0.881342238,-1.9580913598 H,0,1.4043140083,0.8726866311,0.6435904683 O,0,-1.3665064549,0.,-0.4447102099 C,0,0.5618957621,0.,-1.8665406957 --link1-- %mem=10000000 # mp2(full)/6-31g* (CH3)2CH-CHO. Cs symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -231.701956. (HF = -230.983012). 0 1 H,0,-0.4736041683,0.422176237,2.165983149 C,0,-1.0768876674,0.2944890986,1.2629955272 H,0,-1.5547544588,-0.6898399061,1.3061979422 C,0,-0.2245850345,0.4282236906,0. H,0,-1.8667472785,1.0506332046,1.2698865209 C,0,0.8342665509,-0.6427603064,0. H,0,0.2990791741,1.3898045428,0. C,0,-1.0768876674,0.2944890986,-1.2629955272 H,0,-1.5547544588,-0.6898399061,-1.3061979422 H,0,-0.4736041683,0.422176237,-2.165983149 H,0,-1.8667472785,1.0506332046,-1.2698865209 O,0,2.0398440973,-0.4399497633,0. H,0,0.4369427692,-1.6827949952,0. --link1-- %mem=10000000 # mp2(full)/6-31g* C4H8O2. cyc-CH2-CH2-O-CH2-CH2-O (para). C2h symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -306.718289 (HF = -305.822521). 0 1 H,0,-1.2590448958,-2.0234592204,0.2376590823 H,0,-1.2590448958,2.0234592204,0.2376590823 C,0,0.7330620423,-1.1657554003,0.1908946857 C,0,0.7330620423,1.1657554003,0.1908946857 H,0,1.2590448958,2.0234592204,-0.2376590823 C,0,-0.7330620423,1.1657554003,-0.1908946857 C,0,-0.7330620423,-1.1657554003,-0.1908946857 H,0,0.8268088252,-1.1972129173,1.2868697875 H,0,0.8268088252,1.1972129173,1.2868697875 O,0,1.3743679874,0.,-0.3228882867 H,0,-0.8268088252,1.1972129173,-1.2868697875 H,0,-0.8268088252,-1.1972129173,-1.2868697875 O,0,-1.3743679874,0.,0.3228882867 H,0,1.2590448958,-2.0234592204,-0.2376590823 --link1-- %mem=10000000 # mp2(full)/6-31g* Tetrahydrothiophene. C4H8S. C2 symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -554.318739. (HF = -553.643529). 0,1 H,0,1.0022298244,1.7872852429,0.006505071 S,0,0.,0.,1.3041323362 C,0,-0.0080486407,-1.3351438003,0.0539444241 C,0,0.3500180552,-0.6769255615,-1.2749884062 C,0,-0.3500180552,0.6769255615,-1.2749884062 C,0,0.0080486407,1.3351438003,0.0539444241 H,0,-0.7093314723,2.1062495881,0.342902506 H,0,-1.0022298244,-1.7872852429,0.006505071 H,0,0.7093314723,-2.1062495881,0.342902506 H,0,1.4337922298,-0.5293290454,-1.3361288072 H,0,0.04666316,-1.303551098,-2.1200735667 H,0,-1.4337922298,0.5293290454,-1.3361288072 H,0,-0.04666316,1.303551098,-2.1200735667 --link1-- %mem=10000000 # mp2(full)/6-31g* t-Butyl chloride. (CH3)3C-Cl. C3v symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -616.896759 (HF = -616.205228). 0,1 Cl,0,0.,0.,1.4671064415 C,0,0.,0.,-0.3467921843 C,0,0.,1.4494279131,-0.8059895623 C,0,1.2552413937,-0.7247139565,-0.8059895623 C,0,-1.2552413937,-0.7247139565,-0.8059895623 H,0,0.,1.4832672629,-1.9000373566 H,0,1.2845471303,-0.7416336315,-1.9000373566 H,0,-1.2845471303,-0.7416336315,-1.9000373566 H,0,0.8864771935,1.9731781811,-0.4420220346 H,0,-0.8864771935,1.9731781811,-0.4420220346 H,0,1.2655838343,-1.75430086,-0.4420220346 H,0,2.1520610278,-0.2188773211,-0.4420220346 H,0,-2.1520610278,-0.2188773211,-0.4420220346 H,0,-1.2655838343,-1.75430086,-0.4420220346 --link1-- %mem=10000000 # mp2(full)/6-31g* n-Butyl chloride. CH3-CH2-CH2-CH2-Cl. Cs symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -616.884993. (HF = -616.200676). 0,1 H,0,-1.1252867068,0.8772323533,2.9615585352 C,0,-0.4852216163,0.,2.9696875384 H,0,0.0659733699,0.,3.9044521979 C,0,0.4644293543,0.,1.7723856059 H,0,-1.1252867068,-0.8772323533,2.9615585352 H,0,1.1134841854,0.8711055925,1.8271446938 C,0,-0.2808062808,0.,0.4345984617 H,0,1.1134841854,-0.8711055925,1.8271446938 H,0,-0.923666129,0.8722877492,0.3682215796 H,0,-0.923666129,-0.8722877492,0.3682215796 C,0,0.6843814713,0.,-0.7401314121 H,0,1.3124037589,0.8781939144,-0.7404704479 Cl,0,-0.1833259505,0.,-2.3150942401 H,0,1.3124037589,-0.8781939144,-0.7404704479 --link1-- %mem=10000000 # mp2(full)/6-31g* Tetrahydropyrrole. C4H8NH. Cs symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -211.850047. (HF = -211.144062). 0 1 H,0,-0.7412635216,-2.0744902604,-0.3240132783 H,0,-2.1397774857,0.,-0.1113009422 C,0,-0.44603443,1.1501364844,0.1810113462 C,0,1.0216518405,0.7738970836,-0.055235568 C,0,1.0216518405,-0.7738970836,-0.055235568 C,0,-0.44603443,-1.1501364844,0.1810113462 N,0,-1.1556447926,0.,-0.3794692435 H,0,-0.6303492204,1.278127175,1.262512507 H,0,-0.7412635216,2.0744902604,-0.3240132783 H,0,1.3569879923,1.1565042407,-1.0219328901 H,0,1.6755658038,1.1956987186,0.7125718157 H,0,1.6755658038,-1.1956987186,0.7125718157 H,0,1.3569879923,-1.1565042407,-1.0219328901 H,0,-0.6303492204,-1.278127175,1.262512507 --link1-- %mem=10000000 # mp2(full)/6-31g* CH3-CH2-CH(CH3)-NO2. Nitro-s-butane. C1 symm. MP2(full)/6-31G(d) Geom. Optimized Energy = -361.869668 (HF = -360.765561). 0 1 H,0,0.6629810515,-1.5825217332,-1.6825604529 C,0,0.2421284307,-0.6388738251,-1.3171156674 C,0,0.9990703728,0.5425557497,-1.9126901753 C,0,0.2956764951,-0.6833797336,0.2041620694 H,0,-0.8094120424,-0.6145100786,-1.6211179771 H,0,1.3306341527,-0.7003772742,0.5545208537 C,0,-0.5129769262,-1.8180783037,0.8059065856 N,0,-0.2386672334,0.618681102,0.7181353594 H,0,-0.1030935404,-2.7729524583,0.4671050814 H,0,-1.5544177038,-1.7453299385,0.4883589626 H,0,-0.4725522927,-1.7941872964,1.8979300649 H,0,0.9896549358,0.4919776691,-3.0041979469 H,0,2.0417144924,0.5507186027,-1.5826244765 H,0,0.5441105458,1.4922411374,-1.6204512419 O,0,0.5521640219,1.3865474499,1.2916877937 O,0,-1.4399564219,0.8548063416,0.5076262991 --link1-- %mem=10000000 # mp2(full)/6-31g* CH3-CH2-O-CH2-CH3. Diethyl ether. C2v symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -232.867426. (HF = -232.143258). 0 1 H,0,3.300677718,0.,-0.1509052381 C,0,2.363802006,0.,0.412948653 H,0,2.3379326774,-0.8858107593,1.0505532281 C,0,1.1770812055,0.,-0.524555379 H,0,2.3379326774,0.8858107593,1.0505532281 H,0,1.1935269835,-0.8868411782,-1.1773896175 H,0,1.1935269835,0.8868411782,-1.1773896175 O,0,0.,0.,0.2685545932 C,0,-1.1770812055,0.,-0.524555379 C,0,-2.363802006,0.,0.412948653 H,0,-1.1935269835,-0.8868411782,-1.1773896175 H,0,-1.1935269835,0.8868411782,-1.1773896175 H,0,-3.300677718,0.,-0.1509052381 H,0,-2.3379326774,0.8858107593,1.0505532281 H,0,-2.3379326774,-0.8858107593,1.0505532281 --link1-- %mem=10000000 # mp2(full)/6-31g* CH3-CH(OCH3)2. C1 symmetry. More stable conformer. MP2(full)/6-31G(d) Geom. Optimized Energy = -307.896267 (HF = -306.990943) 0 1 H,0,1.0244006612,-1.8181228312,-0.6161624243 C,0,1.1117821558,-1.4543956087,0.4087895345 C,0,0.3566059657,-0.1541209161,0.5754760979 H,0,0.5221152864,0.2729900225,1.5750296388 H,0,0.7168773691,-2.2054129468,1.0964686045 H,0,2.169971238,-1.2921149256,0.6221560522 O,0,-1.0508540408,-0.2930035053,0.5172045683 O,0,0.8457061497,0.7271026748,-0.4096176682 C,0,-1.5312616156,-0.8677982801,-0.6964647424 C,0,0.3302638239,2.0468222715,-0.2607553741 H,0,-2.602270886,-0.6650750852,-0.7203637593 H,0,0.8312340441,2.6575044409,-1.0118495627 H,0,-1.3750005323,-1.9516132751,-0.7211653063 H,0,-1.0525352733,-0.4115091399,-1.5674475551 H,0,0.5531859003,2.441843307,0.7385769738 H,0,-0.7511366576,2.0756722778,-0.4182109574 --link1-- %mem=10000000 # mp2(full)/6-31g* (CH3)3C-SH. t-butanethiol. Cs symm. MP2(full)/6-31G(d) Geom. Optimized Energy = -555.490687. (HF = -554.805329). 0,1 C,0,0.005734474,0.,-0.3411851387 S,0,0.0304000757,0.,1.4950837968 C,0,1.4709425034,0.,-0.769320501 C,0,-0.6938298788,-1.2527487814,-0.8579058064 C,0,-0.6938298788,1.2527487814,-0.8579058064 H,0,-1.3026841294,0.,1.6598749707 H,0,1.530735304,0.,-1.8622964438 H,0,1.9903716021,-0.8877485558,-0.3975547973 H,0,1.9903716021,0.8877485558,-0.3975547973 H,0,-0.6698064074,-1.2670544707,-1.9534882945 H,0,-1.7417874901,-1.2780853448,-0.5433878314 H,0,-0.203055557,-2.1553727784,-0.4860769573 H,0,-0.6698064074,1.2670544707,-1.9534882945 H,0,-1.7417874901,1.2780853448,-0.5433878314 H,0,-0.203055557,2.1553727784,-0.4860769573 --link1-- %mem=10000000 # mp2(full)/6-31g* CH3-CH2-S-S-CH2-CH3. Diethyl disulfide. C2h -> C2 symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -953.129781 (HF = -952.318181). 0 1 H,0,0.0690392603,3.79932316,1.4581846088 H,0,-1.4694104852,3.0961254387,0.9379102993 H,0,-0.3406010879,3.7458405171,-0.2629130346 C,0,-0.4124542761,3.2000663718,0.6808864595 H,0,1.3236877372,1.9500617928,0.3266484146 H,0,0.1956729325,1.3055727818,1.531108876 C,0,0.2669964147,1.8414422798,0.5809556555 S,0,-0.5497883761,0.8672850582,-0.7226244909 S,0,0.5497883761,-0.8672850582,-0.7226244909 C,0,-0.2669964147,-1.8414422798,0.5809556555 C,0,0.4124542761,-3.2000663718,0.6808864595 H,0,-1.3236877372,-1.9500617928,0.3266484146 H,0,-0.1956729325,-1.3055727818,1.531108876 H,0,-0.0690392603,-3.79932316,1.4581846088 H,0,1.4694104852,-3.0961254387,0.9379102993 H,0,0.3406010879,-3.7458405171,-0.2629130346 --link1-- %mem=10000000 # mp2(full)/6-31g* (CH3)3C-NH2. t-butylamine. Cs symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -213.040835. (HF = -212.320567). 0,1 C,0,0.2017767909,-0.1463244414,1.5027669368 C,0,-0.0006364165,0.0140007339,0.000576987 C,0,-1.4758567579,-0.1463244414,-0.3476624367 C,0,0.8306711547,-1.0269875754,-0.7531018569 N,0,0.3783703262,1.3937816278,-0.343037547 H,0,0.5371661666,-2.0479704427,-0.4870047975 H,0,1.8948371349,-0.9092678273,-0.5208321748 H,0,0.7035041417,-0.9092678273,-1.8348721603 H,0,-2.0680121483,0.604979737,0.180377864 H,0,-1.836099412,-1.1423570516,-0.0734213595 H,0,-1.6358794914,-0.0144414157,-1.4236849458 H,0,-0.1063548854,-1.1423570516,1.8344864091 H,0,-0.3816020612,0.604979737,2.0404877569 H,0,1.2570118038,-0.0144414157,1.7671734098 H,0,1.3721797273,1.5237432544,-0.1455343518 H,0,0.2789281125,1.5237432544,-1.3513906022 --link1-- %mem=10000000 # mp2(full)/6-31g* Tetramethylsilane. Si(CH3)4. Td symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -448.054883 (HF = -447.413063). 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=1.885183 rch=1.094083 ach=111.307562 --link1-- %mem=10000000 # mp2(full)/6-31g* 2-methyl thiophene. cyc-CH=CH-S-CH(CH3)=CH-. Cs symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -591.132361 (HF = -590.326929). 0,1 H,0,-0.3512700621,0.,-2.7118710872 S,0,-1.1428808636,0.,-0.3939046632 C,0,0.1050787189,0.,0.80071932 H,0,2.2670974561,0.,0.770052935 H,0,2.1492228767,0.,-1.8689397141 C,0,-0.0095970084,0.,-1.6849257063 C,0,1.2814546799,0.,-1.2177554902 C,0,1.3431526337,0.,0.1994115745 C,0,-0.2094432234,0.,2.2634341454 H,0,0.7233437115,0.,2.8330790887 H,0,-0.7830874845,-0.8842158957,2.5574251645 H,0,-0.7830874845,0.8842158957,2.5574251645 --link1-- %mem=10000000 # mp2(full)/6-31g* N-methyl pyrrole. cyc-CH=CH-N(CH3)-CH=CH-. Cs symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -248.6723749 (HF = -247.836839). 0,1 H,0,0.,1.070507165,-2.4141971294 N,0,0.,-0.0456562359,-0.6228754851 C,0,1.1191480784,-0.0160271892,0.1708767129 H,0,0.8866264167,-0.473414417,-2.4560520456 H,0,-0.8866264167,-0.473414417,-2.4560520456 C,0,-1.1191480784,-0.0160271892,0.1708767129 C,0,0.,0.0322785051,-2.0698089185 C,0,0.7075689754,0.0170069908,1.4902385079 H,0,2.1077265792,-0.0272546751,-0.2685187544 C,0,-0.7075689754,0.0170069908,1.4902385079 H,0,-2.1077265792,-0.0272546751,-0.2685187544 H,0,1.3585893625,0.0224980106,2.3544689933 H,0,-1.3585893625,0.0224980106,2.3544689933 --link1-- %mem=10000000 # mp2(full)/6-31g* Tetrahydropyran. C5H10O. Cs symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -270.871330 (HF = -270.0160945). 0,1 O,0,-0.0277851253,-0.0539484978,-1.4244205707 C,0,0.0284397797,-0.0149447746,1.4579818088 C,0,1.1592279994,0.3363693521,-0.7394709037 C,0,-1.1871838338,0.3363693521,-0.6937011724 C,0,1.26222684,-0.3409293104,0.6188100678 C,0,-1.2371345006,-0.3409293104,0.6675632727 H,0,1.1746654929,1.4324960643,-0.616520201 H,0,1.9873550714,0.0553797895,-1.395374559 H,0,-1.1978147904,1.4324960643,-0.5702419716 H,0,-2.0402596787,0.0553797895,-1.316810838 H,0,1.3290782862,-1.4236254266,0.4623972716 H,0,2.1809958925,-0.0231636756,1.1264225347 H,0,-1.310034831,-1.4236254266,0.5138765117 H,0,-2.1354089316,-0.0231636756,1.2106194715 H,0,0.046958425,-0.5610532356,2.4073509075 H,0,0.0332883582,1.0548558628,1.706547 --link1-- %mem=10000000 # mp2(full)/6-31g* CH3-CH2-CO-CH2-CH3. Diethyl ketone. C2v symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -270.884266 (HF = -270.031000). 0 1 H,0,0.,-3.4375560641,-0.4706801361 C,0,0.,-2.5316010273,0.1404791487 H,0,-0.8798092402,-2.5467398081,0.7860861017 C,0,0.,-1.2916648099,-0.7391053118 H,0,0.8798092402,-2.5467398081,0.7860861017 H,0,-0.8728337181,-1.2789986864,-1.4050959499 H,0,0.8728337181,-1.2789986864,-1.4050959499 C,0,0.,0.,0.0555657488 O,0,0.,0.,1.2834398911 C,0,0.,1.2916648099,-0.7391053118 C,0,0.,2.5316010273,0.1404791487 H,0,-0.8728337181,1.2789986864,-1.4050959499 H,0,0.8728337181,1.2789986864,-1.4050959499 H,0,0.8798092402,2.5467398081,0.7860861017 H,0,-0.8798092402,2.5467398081,0.7860861017 H,0,0.,3.4375560641,-0.4706801361 --link1-- %mem=10000000 # mp2(full)/6-31g* CH3-C(=O)-O-CH(CH3)2. C5H10O2 isomer. Isopropyl acetate. C1 symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -345.946277 (HF = -344.911112). 0 1 H,0,-0.0944282885,1.8040568832,-2.2737682323 C,0,0.7019146308,1.9317161226,-1.5371172743 H,0,1.6529186086,2.0990004431,-2.0404230735 C,0,0.8031153118,0.6999313867,-0.6803064033 H,0,0.4458840655,2.7946456806,-0.9187498264 O,0,1.7871317411,-0.0130252399,-0.5785836339 O,0,-0.3649441696,0.4865288516,-0.025155382 C,0,-0.4050176748,-0.6815671958,0.8431660686 C,0,-0.6860211053,-1.9146468548,0.0075728324 C,0,-1.4834672338,-0.3860183808,1.8627558163 H,0,0.5732154294,-0.7709005466,1.3236207471 H,0,0.1182989125,-2.0779583571,-0.7114374945 H,0,-1.6308528339,-1.7928104328,-0.528961213 H,0,-0.7609178718,-2.797365105,0.6493836769 H,0,-1.5665137796,-1.2141348994,2.5719725324 H,0,-2.4478386066,-0.2550762719,1.3653226915 H,0,-1.2504097802,0.5260232449,2.4165260798 --link1-- %mem=10000000 # mp2(full)/6-31g* Tetrahydrothiopyran. C5H10S. Cs symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -593.493039 (HF = -592.680660). 0,1 S,0,0.0004900849,1.5057217536,0. C,0,0.0688613036,-1.7182105683,0. C,0,-0.3900557144,0.371894891,1.3593915962 C,0,-0.3900557144,0.371894891,-1.3593915962 C,0,0.3870353429,-0.9357937966,1.2726388988 C,0,0.3870353429,-0.9357937966,-1.2726388988 H,0,-1.4685090932,0.1736510264,1.3676718672 H,0,-0.1480774726,0.908572713,2.2816047962 H,0,-1.4685090932,0.1736510264,-1.3676718672 H,0,-0.1480774726,0.908572713,-2.2816047962 H,0,1.4603252591,-0.7170132926,1.3116560954 H,0,0.1485889854,-1.5491961756,2.1506910488 H,0,1.4603252591,-0.7170132926,-1.3116560954 H,0,0.1485889854,-1.5491961756,-2.1506910488 H,0,0.6271648369,-2.6612415587,0. H,0,-0.9965849146,-1.9862847638,0. --link1-- %mem=10000000 # mp2(full)/6-31g* Perhydropyridine. cyc-C5H10NH. Cs symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -251.029924 (HF = -250.186143). 0 1 H,0,-1.3062565269,2.0785921897,-0.1396392309 C,0,-0.7514782103,1.2084047142,0.227908722 C,0,-0.7514782103,-1.2084047142,0.227908722 C,0,1.4484245615,0.,0.2249914623 C,0,0.7064043512,-1.2552630773,-0.2305589833 C,0,0.7064043512,1.2552630773,-0.2305589833 N,0,-1.4677812182,0.,-0.1862866543 H,0,-0.7889708836,-1.2462887447,1.3246384734 H,0,1.5138856375,0.,1.3214957708 H,0,0.7343624185,-1.3185583045,-1.3269979375 H,0,0.7343624185,1.3185583045,-1.3269979375 H,0,-1.5387645721,0.,-1.2055200258 H,0,-0.7889708836,1.2462887447,1.3246384734 H,0,-1.3062565269,-2.0785921897,-0.1396392309 H,0,2.4776097423,0.,-0.1516478171 H,0,1.1969033217,-2.1586501689,0.152765202 H,0,1.1969033217,2.1586501689,0.152765202 --link1-- %mem=10000000 # mp2(full)/6-31g* (CH3)3C-O-CH3. t-butyl methyl ether. Cs symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -272.041919 (HF = -271.173792). 0,1 H,0,-0.5353667213,0.,-2.4975673833 H,0,-1.6560389037,0.8861406989,-1.4364046149 H,0,-1.6560389037,-0.8861406989,-1.4364046149 H,0,0.2425798787,2.1437532933,-0.3406427772 H,0,1.6525173305,1.2642732224,0.2874139582 H,0,1.3592915368,1.3220047259,-1.4514200451 O,0,-0.8034932089,0.,0.7875561613 C,0,0.0097777652,0.,-0.4005245649 C,0,0.8694614233,1.2579522068,-0.4753501064 C,0,-1.0217090833,0.,-1.5179690673 C,0,0.8694614233,-1.2579522068,-0.4753501064 H,0,1.6525173305,-1.2642732224,0.2874139582 H,0,1.3592915368,-1.3220047259,-1.4514200451 H,0,0.2425798787,-2.1437532933,-0.3406427772 C,0,-0.1181143621,0.,2.0284109042 H,0,-0.8963467202,0.,2.7930696871 H,0,0.5048482144,0.8915082949,2.1654265038 H,0,0.5048482144,-0.8915082949,2.1654265038 --link1-- %mem=10000000 # mp2(full)/6-31g* 1,3-DiFluorobenzene. C6H4F2. C2v symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -429.529937 (HF = -428.403031). 0 1 F,0,2.3538775234,0.,-0.9859229298 C,0,1.1838103885,0.,-0.3044332119 C,0,-1.2137916312,0.,1.0837705605 C,0,0.,0.,-1.0290693236 C,0,1.2137916312,0.,1.0837705605 C,0,0.,0.,1.7706047858 C,0,-1.1838103885,0.,-0.3044332119 H,0,0.,0.,-2.1131261168 H,0,2.1673380631,0.,1.6008475401 H,0,0.,0.,2.8567828172 F,0,-2.3538775234,0.,-0.9859229298 H,0,-2.1673380631,0.,1.6008475401 --link1-- %mem=10000000 # mp2(full)/6-31g* 1,4-DiFluorobenzene. C6H4F2. D2h symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -429.528950 (HF = -428.401553). 0,1 C,0,0.,0.,1.3676387645 C,0,1.2161643232,0.,0.6969809803 C,0,1.2161643232,0.,-0.6969809803 C,0,0.,0.,-1.3676387645 C,0,-1.2161643232,0.,-0.6969809803 C,0,-1.2161643232,0.,0.6969809803 F,0,0.,0.,2.723276366 F,0,0.,0.,-2.723276366 H,0,2.1419959204,0.,1.2630416399 H,0,2.1419959204,0.,-1.2630416399 H,0,-2.1419959204,0.,-1.2630416399 H,0,-2.1419959204,0.,1.2630416399 --link1-- %mem=10000000 # mp2(full)/6-31g* Fluorobenzene. C2v symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -330.509129 (HF = -329.553023). 0,1 F,0,0.,0.,2.2845305826 C,0,0.,0.,0.9276135113 C,0,0.,1.2166474683,0.2594593858 C,0,0.,-1.2166474683,0.2594593858 C,0,0.,1.2078720117,-1.1351815817 C,0,0.,-1.2078720117,-1.1351815817 C,0,0.,0.,-1.8341157541 H,0,0.,2.140804006,0.8287702949 H,0,0.,-2.140804006,0.8287702949 H,0,0.,2.150938182,-1.6751205513 H,0,0.,-2.150938182,-1.6751205513 H,0,0.,0.,-2.920394923 --link1-- %mem=10000000 # mp2(full)/6-31g* (CH3)2CH-O-CH(CH3)2. Di-isopropyl ether. C2 symmetry. MP2(full)/6-31G(d) Geom. Optimized Energy = -311.219175 (HF = -310.216807). 0 1 O,0,0.,0.,0.5356138033 C,0,1.194437235,-0.1492415702,-0.2401640156 C,0,-1.194437235,0.1492415702,-0.2401640156 C,0,2.1549720851,-0.9567078349,0.6104157838 C,0,-2.1549720851,0.9567078349,0.6104157838 C,0,1.7524833531,1.2182176141,-0.6036962947 C,0,-1.7524833531,-1.2182176141,-0.6036962947 H,0,0.9676469258,-0.7093689498,-1.1597202205 H,0,-0.9676469258,0.7093689498,-1.1597202205 H,0,1.0297557593,1.7980134905,-1.1840616423 H,0,-1.0297557593,-1.7980134905,-1.1840616423 H,0,2.667386879,1.1240136985,-1.1970147459 H,0,-2.667386879,-1.1240136985,-1.1970147459 H,0,1.9809089817,1.7704790127,0.3116823257 H,0,-1.9809089817,-1.7704790127,0.3116823257 H,0,1.7240911865,-1.9326771916,0.84408459 H,0,-1.7240911865,1.9326771916,0.84408459 H,0,2.3423713155,-0.4289801127,1.5493236978 H,0,-2.3423713155,0.4289801127,1.5493236978 H,0,3.1080962183,-1.1026747318,0.0939179409 H,0,-3.1080962183,1.1026747318,0.0939179409 --link1-- %mem=10000000 # mp2(full)/6-31g* pf5 //mp2(full)/6-31G* 0,1 P,0,0.,0.,0. F,0,0.,0.,1.5954073296 F,0,1.565759754,0.,0. F,0,0.,0.,-1.5954073296 F,0,-0.782879877,1.3559877232,0. F,0,-0.782879877,-1.3559877232,0. --link1-- %mem=10000000 # mp2(full)/6-31g* sf6 octahedral symmetry mp2(full)/6-31g* = -995.2265262 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=1.59246614 --link1-- %mem=10000000 # mp2(full)/6-31g* P4 Td symmetry mp2(full)/6-31g* = -1363.3812142 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=1.34405231 --link1-- %mem=10000000 # mp2(full)/6-31g* SO3 D3h symmetry mp2(full)/6-31g* = -622.693646 0 1 s1 o1 s1 ro1 o2 s1 ro1 o1 120.0 o3 s1 ro1 o1 120.0 o2 180.0 ro1=1.45799465 --link1-- %mem=10000000 # mp2(full)/6-31g* SCl2 C2v symmetry mp2(full)/6-31g* = -1316.8433998 0 1 s1 cl1 s1 rcl1 cl2 s1 rcl1 cl1 acl2 rcl1=2.03488619 acl2=103.31606145 --link1-- %mem=10000000 # mp2(full)/6-31g* POCl3 C3v symmetry mp2(full)/6-31g* = -1794.8198034 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=1.47637696 rcl1=2.00829245 acl1=114.89411646 --link1-- %mem=10000000 # mp2(full)/6-31g* PCl5 D3h symmetry mp2(full)/6-31g* = -2638.9629442 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=2.13884725 rcleq=2.03781661 --link1-- %mem=10000000 # mp2(full)/6-31g* Cl2O2S C2v symmetry mp2(full)/6-31g* = -1466.8900683 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=1.44553581 to1=62.03335728 rcl1=2.04516616 tcl1=50.22894172 --link1-- %mem=10000000 # mp2(full)/6-31g* PCl3 C3v symmetry mp2(full)/6-31g* = -1719.7454696 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=2.05421776 acl1=116.96532369 --link1-- %mem=10000000 # mp2(full)/6-31g* Cl2S2 C2 symmetry mp2(full)/6-31g* = -1714.4926147 0 1 s1 s2 s1 rs2 cl1 s1 rcl1 s2 acl1 cl2 s2 rcl1 s1 acl1 cl1 tcl2 rs2=1.97808002 rcl1=2.07176445 acl1=107.49276243 tcl2=85.8534024 --link1-- %mem=10000000 # mp2(full)/6-31g* SiCl2 1A1 C2v symmetry mp2(full)/6-31g* = -1208.3017846 0 1 si1 cl1 si1 rcl1 cl2 si1 rcl1 cl1 acl2 rcl1=2.07322017 acl2=101.70751054 --link1-- %mem=10000000 # mp2(full)/6-31g* cf3cl mp2(full)/6-31g* = -796.4534623 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=1.74946014 rf1=1.33487238 af1=110.38230707 --link1-- %mem=10000000 # mp2(full)/6-31g* c2f6 mp2(full)/6-31g* = -673.6773161 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=1.52785947 rf1=1.33852572 af1=109.68963935 --link1-- %mem=10000000 # mp2(full)/6-31g* cf3 mp2(full)/6-31g* = -336.755762 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=1.32719677 af1=107.68384321 --link1-- %mem=10000000 # mp2(full)/6-31g* C6H5 phenyl radical C2v symmetry mp2(full)/6-31g* = -230.7777459 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=2.67298593 rc3=1.35449831 tc3=62.85150452 rc5=1.37290399 ac5=116.45436983 rh1=1.08573521 rh2=1.08534214 ah2=122.157328 rh4=1.08721616 ah4=119.52349629