Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 5 5 9 10 161 (5D, 7F) Aug-CC-pVTZ 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0187,.5588,0;.8676,1.0085,0;-.0187,-.4412,0;-.2844,-.9745,.8209;-.2844,-.9745,-.8209; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/jobs/10263646/Gau-3992133.inp" -scrdir="/cluster/work/jobs/10263646/" LindaWorkers=c2-25-ib NProcShared=20 nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required 117 68 A' A" 99 62 A' A" 225 185 54.5344961467 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0187,.5588,0;.8676,1.0085,0;-.0187,-.4412,0;-.2844,-.9745,.8209;-.2844,-.9745,-.8209; 0.000000 0.993874 0.000000 1.000000 1.699173 0.000000 1.759381 2.435837 1.014357 0.000000 1.759381 2.435837 1.014357 1.641876 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0187,-.5588,0;-.8676,-1.0085,0;.0187,.4412,0;.2844,.9745,.8209;.2844,.9745,-.8209; 241.2720770 42.2819607 40.1898273 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A') 14 -151.821858727 0.7519 PT111.200S 2024-01-19T13:52:18.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-151.8218587 S2=0.751903 S2-1=0. S2A=0.750001 RMSD=4.352e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.018674 0.558779 0. 0 0.867641 1.008481 0. 0 -0.018674 -0.441221 0. 0 -0.284428 -0.974471 0.820938 0 -0.284428 -0.974471 -0.820938 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0179,.5688,0;.8709,1.0052,0;-.0179,-.4512,0;-.2925,-.9728,.8204;-.2925,-.9728,-.8204; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 53.8881465476 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0179,.5688,0;.8709,1.0052,0;-.0179,-.4512,0;-.2925,-.9728,.8204;-.2925,-.9728,-.8204; 0.000000 0.990106 0.000000 1.020000 1.706172 0.000000 1.767713 2.436976 1.010193 0.000000 1.767713 2.436976 1.010193 1.640804 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0179,-.5688,0;-.8709,-1.0052,0;.0179,.4512,0;.2925,.9728,.8204;.2925,.9728,-.8204; 239.7230513 41.1659953 39.2322026 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A') 13 -151.855690751 0.7517 PT98.800S 2024-01-19T13:52:25.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-151.8556908 S2=0.751701 S2-1=0. S2A=0.750001 RMSD=8.231e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.017864 0.56877 0. 0 0.870866 1.005198 0. 0 -0.017864 -0.45123 0. 0 -0.292525 -0.972759 0.820402 0 -0.292525 -0.972759 -0.820402 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.017,.5787,0;.8748,1.0021,0;-.017,-.4612,0;-.3013,-.971,.8199;-.3013,-.971,-.8199; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 53.2592281733 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.017,.5787,0;.8748,1.0021,0;-.017,-.4613,0;-.3013,-.971,.82;-.3013,-.971,-.82; 0.000000 0.987208 0.000000 1.040000 1.713682 0.000000 1.776196 2.438982 1.006473 0.000000 1.776196 2.438982 1.006473 1.639906 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.017,-.5787,0;-.8748,-1.0021,0;.017,.4613,0;.3013,.971,.82;.3013,.971,-.82; 237.9598786 40.0789660 38.2975507 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A') 13 -151.885545905 0.7515 PT91.600S 2024-01-19T13:52:32.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-151.8855459 S2=0.75153 S2-1=0. S2A=0.75 RMSD=6.421e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.017014 0.578746 0. 0 0.874822 1.002076 0. 0 -0.017014 -0.461254 0. 0 -0.301296 -0.971007 0.819953 0 -0.301296 -0.971007 -0.819953 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0159,.5887,0;.8795,.9984,0;-.0159,-.4713,0;-.3125,-.9689,.8194;-.3125,-.9689,-.8194; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 52.6464963990 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0159,.5887,0;.8795,.9984,0;-.0159,-.4713,0;-.3125,-.969,.8194;-.3125,-.969,-.8194; 0.000000 0.984703 0.000000 1.060000 1.720956 0.000000 1.784864 2.441878 1.003529 0.000000 1.784864 2.441878 1.003529 1.638796 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0159,-.5887,0;-.8795,-.9984,0;.0159,.4713,0;.3125,.969,.8194;.3125,.969,-.8194; 235.9096084 39.0217286 37.3921873 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A') 13 -151.911916508 0.7514 PT117.800S 2024-01-19T13:52:41.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-151.9119165 S2=0.751392 S2-1=0. S2A=0.75 RMSD=4.970e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.015907 0.588721 0. 0 0.879543 0.998367 0. 0 -0.015907 -0.471279 0. 0 -0.312518 -0.968953 0.819398 0 -0.312518 -0.968953 -0.819398 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.015,.5987,0;.8846,.9948,0;-.015,-.4813,0;-.3224,-.9667,.8196;-.3224,-.9667,-.8196; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 52.0505987809 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.015,.5987,0;.8846,.9948,0;-.015,-.4813,0;-.3224,-.9667,.8195;-.3224,-.9667,-.8195; 0.000000 0.982905 0.000000 1.080000 1.728640 0.000000 1.793496 2.444615 1.000893 0.000000 1.793496 2.444615 1.000893 1.639090 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.015,.5987,0;.8846,.9948,0;-.015,-.4813,0;-.3224,-.9667,.8195;-.3224,-.9667,-.8195; 233.6113482 38.0029250 36.5086217 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A') 13 -151.935132245 0.7513 PT97S 2024-01-19T13:52:49.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-151.9351322 S2=0.751274 S2-1=0. S2A=0.75 RMSD=3.921e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.01498 0.598664 0. 0 0.884555 0.994819 0. 0 -0.01498 -0.481336 0. 0 -0.322439 -0.966725 0.819545 0 -0.322439 -0.966725 -0.819545 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0139,.6086,0;.8899,.9912,0;-.0139,-.4914,0;-.3335,-.9644,.8194;-.3335,-.9644,-.8194; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 51.4723371989 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0139,.6086,0;.8899,.9912,0;-.0139,-.4914,0;-.3335,-.9644,.8194;-.3335,-.9644,-.8194; 0.000000 0.981427 0.000000 1.100000 1.736324 0.000000 1.802166 2.447894 0.998596 0.000000 1.802166 2.447894 0.998596 1.638700 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0139,.6086,0;.8899,.9912,0;-.0139,-.4914,0;-.3335,-.9644,.8194;-.3335,-.9644,-.8194; 231.2798559 37.0134247 35.6524679 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A') 13 -151.955541793 0.7512 PT99.100S 2024-01-19T13:52:57.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-151.9555418 S2=0.751172 S2-1=0. S2A=0.75 RMSD=3.302e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.013929 0.608603 0. 0 0.889868 0.991159 0. 0 -0.013929 -0.491397 0. 0 -0.333502 -0.964401 0.81935 0 -0.333502 -0.964401 -0.81935 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0128,.6185,0;.8954,.9875,0;-.0128,-.5015,0;-.3453,-.9619,.819;-.3453,-.9619,-.819; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 50.9102480860 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0128,.6185,0;.8954,.9875,0;-.0128,-.5015,0;-.3453,-.9619,.819;-.3453,-.9619,-.819; 0.000000 0.980301 0.000000 1.120000 1.744078 0.000000 1.810812 2.451555 0.996652 0.000000 1.810812 2.451555 0.996652 1.638032 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0128,.6185,0;.8954,.9875,0;-.0128,-.5015,0;-.3453,-.9619,.819;-.3453,-.9619,-.819; 228.8707606 36.0546052 34.8223901 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A') 12 -151.973468363 0.7511 PT109.900S 2024-01-19T13:53:06.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-151.9734684 S2=0.751085 S2-1=0. S2A=0.75 RMSD=8.345e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.012803 0.618521 0. 0 0.895424 0.987458 0. 0 -0.012803 -0.501479 0. 0 -0.345288 -0.961893 0.819016 0 -0.345288 -0.961893 -0.819016 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0117,.6284,0;.9008,.9842,0;-.0117,-.5116,0;-.357,-.9594,.8186;-.357,-.9594,-.8186; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 50.3648607488 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0117,.6284,0;.9008,.9842,0;-.0117,-.5116,0;-.357,-.9594,.8186;-.357,-.9594,-.8186; 0.000000 0.979369 0.000000 1.140000 1.752136 0.000000 1.819438 2.455509 0.994911 0.000000 1.819438 2.455509 0.994911 1.637210 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0117,.6284,0;.9008,.9842,0;-.0117,-.5116,0;-.357,-.9594,.8186;-.357,-.9594,-.8186; 226.5070277 35.1262869 34.0145416 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A') 12 -151.989173348 0.7510 PT99.900S 2024-01-19T13:53:14.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-151.9891733 S2=0.75101 S2-1=0. S2A=0.75 RMSD=2.509e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.011675 0.628407 0. 0 0.900778 0.984205 0. 0 -0.011675 -0.511593 0. 0 -0.356985 -0.959359 0.818605 0 -0.356985 -0.959359 -0.818605 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0106,.6383,0;.9064,.9806,0;-.0106,-.5217,0;-.3688,-.9569,.8181;-.3688,-.9569,-.8181; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 49.8340336750 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0105,.6383,0;.9064,.9806,0;-.0105,-.5217,0;-.3688,-.9569,.818;-.3688,-.9569,-.818; 0.000000 0.978778 0.000000 1.160000 1.760003 0.000000 1.828189 2.459528 0.993471 0.000000 1.828189 2.459528 0.993471 1.636098 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0105,.6383,0;.9064,.9806,0;-.0105,-.5217,0;-.3688,-.9569,.818;-.3688,-.9569,-.818; 224.0924665 34.2271997 33.2312198 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A') 13 -152.002928398 0.7509 PT89.500S 2024-01-19T13:53:21.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.0029284 S2=0.750945 S2-1=0. S2A=0.75 RMSD=2.310e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.010548 0.638325 0. 0 0.906445 0.980568 0. 0 -0.010548 -0.521675 0. 0 -0.368838 -0.956886 0.818049 0 -0.368838 -0.956886 -0.818049 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0096,.6482,0;.912,.9769,0;-.0096,-.5318,0;-.3793,-.9543,.8181;-.3793,-.9543,-.8181; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 49.3182298420 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0096,.6482,0;.912,.9769,0;-.0096,-.5318,0;-.3793,-.9542,.8181;-.3793,-.9542,-.8181; 0.000000 0.978407 0.000000 1.180000 1.767863 0.000000 1.836839 2.462943 0.992244 0.000000 1.836839 2.462943 0.992244 1.636288 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0096,.6482,0;.912,.9769,0;-.0096,-.5318,0;-.3793,-.9542,.8181;-.3793,-.9542,-.8181; 221.5891117 33.3639810 32.4686672 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A') 13 -152.014949677 0.7509 PT117.800S 2024-01-19T13:53:29.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.0149497 S2=0.750889 S2-1=0. S2A=0.75 RMSD=2.737e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.009583 0.648225 0. 0 0.911968 0.976894 0. 0 -0.009583 -0.531775 0. 0 -0.379321 -0.954246 0.818144 0 -0.379321 -0.954246 -0.818144 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0085,.6581,0;.9174,.9736,0;-.0085,-.5419,0;-.3906,-.9517,.8177;-.3906,-.9517,-.8177; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 48.8166722560 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0085,.6581,0;.9174,.9736,0;-.0085,-.5419,0;-.3906,-.9517,.8177;-.3906,-.9517,-.8177; 0.000000 0.978180 0.000000 1.200000 1.775970 0.000000 1.845540 2.467014 0.991201 0.000000 1.845540 2.467014 0.991201 1.635334 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0085,.6581,0;.9174,.9736,0;-.0085,-.5419,0;-.3906,-.9517,.8177;-.3906,-.9517,-.8177; 219.2157576 32.5242737 31.7282386 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A') 13 -152.025430093 0.7508 PT94.700S 2024-01-19T13:53:37.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.0254301 S2=0.750841 S2-1=0. S2A=0.75 RMSD=3.007e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.008516 0.658111 0. 0 0.917382 0.973625 0. 0 -0.008516 -0.541889 0. 0 -0.39056 -0.951697 0.817667 0 -0.39056 -0.951697 -0.817667 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0075,.668,0;.9226,.9706,0;-.0075,-.552,0;-.4017,-.9494,.8169;-.4017,-.9494,-.8169; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 48.3288392321 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0075,.668,0;.9226,.9706,0;-.0075,-.552,0;-.4017,-.9494,.8169;-.4017,-.9494,-.8169; 0.000000 0.978088 0.000000 1.220000 1.784205 0.000000 1.854420 2.471384 0.990292 0.000000 1.854420 2.471384 0.990292 1.633758 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0075,.668,0;.9226,.9706,0;-.0075,-.552,0;-.4017,-.9494,.8169;-.4017,-.9494,-.8169; 216.9650991 31.7093082 31.0074782 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A') 13 -152.034551559 0.7508 PT88.700S 2024-01-19T13:53:45.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.0345516 S2=0.750799 S2-1=0. S2A=0.75 RMSD=3.122e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.007455 0.668017 0. 0 0.922649 0.970611 0. 0 -0.007455 -0.551983 0. 0 -0.401681 -0.94944 0.816879 0 -0.401681 -0.94944 -0.816879 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0065,.6779,0;.9276,.9679,0;-.0065,-.5621,0;-.4115,-.9469,.8168;-.4115,-.9469,-.8168; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 47.8545343380 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0065,.6779,0;.9276,.9679,0;-.0065,-.5621,0;-.4115,-.9469,.8168;-.4115,-.9469,-.8168; 0.000000 0.978120 0.000000 1.240000 1.792663 0.000000 1.863054 2.475226 0.989532 0.000000 1.863054 2.475226 0.989532 1.633592 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0065,.6779,0;.9276,.9679,0;-.0065,-.5621,0;-.4115,-.9469,.8168;-.4115,-.9469,-.8168; 214.6718944 30.9273182 30.3054546 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A') 13 -152.042485683 0.7508 PT106S 2024-01-19T13:53:53.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.0424857 S2=0.750765 S2-1=0. S2A=0.75 RMSD=3.006e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.006539 0.677867 0. 0 0.927586 0.967916 0. 0 -0.006539 -0.562133 0. 0 -0.411483 -0.94689 0.816796 0 -0.411483 -0.94689 -0.816796 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0055,.6877,0;.9325,.9656,0;-.0055,-.5723,0;-.4223,-.9447,.8158;-.4223,-.9447,-.8158; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 47.3922331665 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0055,.6877,0;.9325,.9656,0;-.0055,-.5723,0;-.4223,-.9447,.8158;-.4223,-.9447,-.8158; 0.000000 0.978270 0.000000 1.260000 1.801337 0.000000 1.871914 2.479939 0.988930 0.000000 1.871914 2.479939 0.988930 1.631668 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0055,.6877,0;.9325,.9656,0;-.0055,-.5723,0;-.4223,-.9447,.8158;-.4223,-.9447,-.8158; 212.5518464 30.1639463 29.6237871 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A') 13 -152.049399641 0.7507 PT89.200S 2024-01-19T13:54:00.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.0493996 S2=0.750737 S2-1=0. S2A=0.75 RMSD=2.676e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.005496 0.687735 0. 0 0.932484 0.965593 0. 0 -0.005496 -0.572265 0. 0 -0.422277 -0.944678 0.815834 0 -0.422277 -0.944678 -0.815834 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0046,.6976,0;.9371,.9634,0;-.0046,-.5824,0;-.4316,-.9428,.8153;-.4316,-.9428,-.8153; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 46.9424747322 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0046,.6976,0;.9371,.9634,0;-.0046,-.5824,0;-.4316,-.9428,.8153;-.4316,-.9428,-.8153; 0.000000 0.978494 0.000000 1.280000 1.810054 0.000000 1.880934 2.484250 0.988381 0.000000 1.880934 2.484250 0.988381 1.630622 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0046,.6976,0;.9371,.9634,0;-.0046,-.5824,0;-.4316,-.9428,.8153;-.4316,-.9428,-.8153; 210.5030310 29.4281444 28.9578292 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A') 13 -152.055444477 0.7507 PT90.600S 2024-01-19T13:54:08.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.0554445 S2=0.750719 S2-1=0. S2A=0.75 RMSD=1.505e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.004622 0.697631 0. 0 0.937079 0.96343 0. 0 -0.004622 -0.582369 0. 0 -0.431564 -0.942766 0.815311 0 -0.431564 -0.942766 -0.815311 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0037,.7075,0;.9415,.9616,0;-.0037,-.5925,0;-.4407,-.9409,.8147;-.4407,-.9409,-.8147; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 46.5044438008 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0037,.7075,0;.9415,.9616,0;-.0037,-.5925,0;-.4408,-.9409,.8147;-.4408,-.9409,-.8147; 0.000000 0.978788 0.000000 1.300000 1.818954 0.000000 1.889929 2.488693 0.987954 0.000000 1.889929 2.488693 0.987954 1.629372 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0037,.7075,0;.9415,.9616,0;-.0037,-.5925,0;-.4408,-.9409,.8147;-.4408,-.9409,-.8147; 208.5253066 28.7160852 28.3106422 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A') 13 -152.060808571 0.7507 PT86.400S 2024-01-19T13:54:14.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.0608086 S2=0.750716 S2-1=0. S2A=0.75 RMSD=5.905e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.003749 0.70751 0. 0 0.94149 0.961575 0. 0 -0.003749 -0.59249 0. 0 -0.440754 -0.940866 0.814686 0 -0.440754 -0.940866 -0.814686 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0029,.7174,0;.9456,.9601,0;-.0029,-.6026,0;-.4493,-.9392,.8141;-.4493,-.9392,-.8141; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 46.0776623602 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0029,.7174,0;.9456,.9601,0;-.0029,-.6026,0;-.4493,-.9392,.8141;-.4493,-.9392,-.8141; 0.000000 0.979130 0.000000 1.320000 1.828091 0.000000 1.899033 2.493208 0.987595 0.000000 1.899033 2.493208 0.987595 1.628250 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0029,.7174,0;.9456,.9601,0;-.0029,-.6026,0;-.4493,-.9392,.8141;-.4493,-.9392,-.8141; 206.6470223 28.0270307 27.6796066 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A') 13 -152.065708048 0.7507 PT103.200S 2024-01-19T13:54:22.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.065708 S2=0.750744 S2-1=0. S2A=0.75 RMSD=5.178e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.002937 0.717391 0. 0 0.945628 0.960126 0. 0 -0.002937 -0.602609 0. 0 -0.449318 -0.939193 0.814125 0 -0.449318 -0.939193 -0.814125 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0022,.7273,0;.9495,.9591,0;-.0022,-.6127,0;-.4575,-.9377,.8135;-.4575,-.9377,-.8135; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 45.6616996017 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0022,.7273,0;.9495,.9591,0;-.0022,-.6127,0;-.4575,-.9377,.8135;-.4575,-.9377,-.8135; 0.000000 0.979516 0.000000 1.340000 1.837456 0.000000 1.908206 2.497850 0.987311 0.000000 1.908206 2.497850 0.987311 1.627072 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0022,.7273,0;.9495,.9591,0;-.0022,-.6127,0;-.4575,-.9377,.8135;-.4575,-.9377,-.8135; 204.8605065 27.3598930 27.0651797 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A') 15 -152.070430811 0.7508 PT95.600S 2024-01-19T13:54:30.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.0704308 S2=0.75084 S2-1=0. S2A=0.750001 RMSD=8.305e-10 PG=CS [SG(H1O2),X(H2)] 0 -0.002157 0.727269 0. 0 0.949539 0.959058 0. 0 -0.002157 -0.612731 0. 0 -0.457512 -0.937682 0.813536 0 -0.457512 -0.937682 -0.813536 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0014,.7371,0;.9532,.9584,0;-.0014,-.6229,0;-.4652,-.9364,.813;-.4652,-.9364,-.813; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 45.2561472786 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0014,.7372,0;.9532,.9584,0;-.0014,-.6228,0;-.4652,-.9364,.813;-.4652,-.9364,-.813; 0.000000 0.979934 0.000000 1.360000 1.847051 0.000000 1.917490 2.502604 0.987081 0.000000 1.917490 2.502604 0.987081 1.625916 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0014,.7372,0;.9532,.9584,0;-.0014,-.6228,0;-.4652,-.9364,.813;-.4652,-.9364,-.813; 203.1700884 26.7139018 26.4665288 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A') 15 -152.075325786 0.7511 PT147.900S 2024-01-19T13:54:41.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.0753258 S2=0.751054 S2-1=0. S2A=0.750001 RMSD=1.880e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.001422 0.737151 0. 0 0.953215 0.958374 0. 0 -0.001422 -0.622849 0. 0 -0.46523 -0.936393 0.812958 0 -0.46523 -0.936393 -0.812958 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0007,.747,0;.9567,.9581,0;-.0007,-.633,0;-.4725,-.9353,.8124;-.4725,-.9353,-.8124; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 44.8605890995 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0007,.747,0;.9567,.9581,0;-.0007,-.633,0;-.4725,-.9353,.8124;-.4725,-.9353,-.8124; 0.000000 0.980377 0.000000 1.380000 1.856876 0.000000 1.926886 2.507494 0.986903 0.000000 1.926886 2.507494 0.986903 1.624738 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0007,.747,0;.9567,.9581,0;-.0007,-.633,0;-.4725,-.9353,.8124;-.4725,-.9353,-.8124; 201.5727551 26.0881842 25.8834214 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 14 -152.080726329 0.7514 PT104.600S 2024-01-19T13:54:49.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.0807263 S2=0.751412 S2-1=0. S2A=0.750001 RMSD=7.565e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.000724 0.747036 0. 0 0.956671 0.958068 0. 0 -0.000724 -0.632964 0. 0 -0.472542 -0.935324 0.812369 0 -0.472542 -0.935324 -0.812369 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0001,.7569,0;.9599,.9581,0;-.0001,-.6431,0;-.4794,-.9345,.8118;-.4794,-.9345,-.8118; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 44.4746601898 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0001,.7569,0;.9599,.9581,0;-.0001,-.6431,0;-.4794,-.9345,.8118;-.4794,-.9345,-.8118; 0.000000 0.980837 0.000000 1.400000 1.866927 0.000000 1.936413 2.512516 0.986766 0.000000 1.936413 2.512516 0.986766 1.623566 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:-.0001,.7569,0;.9599,.9581,0;-.0001,-.6431,0;-.4794,-.9345,.8118;-.4794,-.9345,-.8118; 200.0674543 25.4820165 25.3153771 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 15 -152.086839785 0.7519 PT95.300S 2024-01-19T13:54:57.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.0868398 S2=0.75187 S2-1=0. S2A=0.750002 RMSD=3.554e-09 PG=CS [SG(H1O2),X(H2)] 0 -0.000066 0.756929 0. 0 0.959912 0.958134 0. 0 -0.000066 -0.643071 0. 0 -0.479427 -0.934496 0.811783 0 -0.479427 -0.934496 -0.811783 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0006,.7668,0;.9629,.9586,0;.0006,-.6532,0;-.4859,-.9339,.8112;-.4859,-.9339,-.8112; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 44.0979943833 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0006,.7668,0;.9629,.9586,0;.0006,-.6532,0;-.4859,-.9339,.8112;-.4859,-.9339,-.8112; 0.000000 0.981307 0.000000 1.420000 1.877206 0.000000 1.946075 2.517683 0.986666 0.000000 1.946075 2.517683 0.986666 1.622388 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0006,.7668,0;.9629,.9586,0;.0006,-.6532,0;-.4859,-.9339,.8112;-.4859,-.9339,-.8112; 198.6507294 24.8946543 24.7620886 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 15 -152.093710330 0.7523 PT134S 2024-01-19T13:55:06.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.0937103 S2=0.752332 S2-1=0. S2A=0.750003 RMSD=4.323e-09 PG=CS [SG(H1O2),X(H2)] 0 0.000556 0.766828 0. 0 0.962949 0.958567 0. 0 0.000556 -0.653172 0. 0 -0.48592 -0.933911 0.811194 0 -0.48592 -0.933911 -0.811194 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0011,.7767,0;.9658,.9594,0;.0011,-.6633,0;-.492,-.9336,.8106;-.492,-.9336,-.8106; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 43.7302478553 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0011,.7767,0;.9658,.9594,0;.0011,-.6633,0;-.492,-.9336,.8106;-.492,-.9336,-.8106; 0.000000 0.981785 0.000000 1.440000 1.887712 0.000000 1.955882 2.522999 0.986594 0.000000 1.955882 2.522999 0.986594 1.621218 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0011,.7767,0;.9658,.9594,0;.0011,-.6633,0;-.492,-.9336,.8106;-.492,-.9336,-.8106; 197.3195740 24.3254154 24.2231701 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 15 -152.101249728 0.7527 PT94.700S 2024-01-19T13:55:14.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1012497 S2=0.752708 S2-1=0. S2A=0.750004 RMSD=5.872e-09 PG=CS [SG(H1O2),X(H2)] 0 0.001141 0.776737 0. 0 0.965791 0.959361 0. 0 0.001141 -0.663263 0. 0 -0.492024 -0.933577 0.810609 0 -0.492024 -0.933577 -0.810609 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0017,.7867,0;.9685,.9605,0;.0017,-.6734,0;-.4978,-.9335,.81;-.4978,-.9335,-.81; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 43.3710974146 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0017,.7867,0;.9684,.9605,0;.0017,-.6733,0;-.4978,-.9335,.81;-.4978,-.9335,-.81; 0.000000 0.982264 0.000000 1.460000 1.898447 0.000000 1.965837 2.528472 0.986547 0.000000 1.965837 2.528472 0.986547 1.620054 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0017,.7867,0;.9684,.9605,0;.0017,-.6733,0;-.4978,-.9335,.81;-.4978,-.9335,-.81; 196.0704765 23.7736308 23.6982987 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 15 -152.109283814 0.7530 PT120.500S 2024-01-19T13:55:23.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1092838 S2=0.752959 S2-1=0. S2A=0.750006 RMSD=4.290e-09 PG=CS [SG(H1O2),X(H2)] 0 0.001692 0.786655 0. 0 0.968448 0.96051 0. 0 0.001692 -0.673345 0. 0 -0.497761 -0.933496 0.810027 0 -0.497761 -0.933496 -0.810027 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0022,.7966,0;.9709,.962,0;.0022,-.6834,0;-.5031,-.9337,.8095;-.5031,-.9337,-.8095; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 43.0202105237 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0022,.7966,0;.9709,.962,0;.0022,-.6834,0;-.5031,-.9337,.8095;-.5031,-.9337,-.8095; 0.000000 0.982742 0.000000 1.480000 1.909405 0.000000 1.975951 2.534107 0.986522 0.000000 1.975951 2.534107 0.986522 1.618906 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0022,.7966,0;.9709,.962,0;.0022,-.6834,0;-.5031,-.9337,.8095;-.5031,-.9337,-.8095; 194.8993293 23.2386628 23.1871235 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 15 -152.117595802 0.7531 PT99.500S 2024-01-19T13:55:31.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1175958 S2=0.753103 S2-1=0. S2A=0.750007 RMSD=2.578e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00221 0.796584 0. 0 0.97093 0.962005 0. 0 0.00221 -0.683416 0. 0 -0.503144 -0.933672 0.809453 0 -0.503144 -0.933672 -0.809453 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0027,.8065,0;.9732,.9638,0;.0027,-.6935,0;-.5082,-.9341,.8089;-.5082,-.9341,-.8089; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 42.6773220519 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0027,.8065,0;.9732,.9638,0;.0027,-.6935,0;-.5082,-.9341,.8089;-.5082,-.9341,-.8089; 0.000000 0.983217 0.000000 1.500000 1.920591 0.000000 1.986223 2.539911 0.986510 0.000000 1.986223 2.539911 0.986510 1.617770 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0027,.8065,0;.9732,.9638,0;.0027,-.6935,0;-.5082,-.9341,.8089;-.5082,-.9341,-.8089; 193.8031872 22.7199035 22.6893361 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 14 -152.125967238 0.7532 PT96.900S 2024-01-19T13:55:39.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1259672 S2=0.753184 S2-1=0. S2A=0.750007 RMSD=8.429e-09 PG=CS [SG(H1O2),X(H2)] 0 0.002696 0.806523 0. 0 0.973246 0.963841 0. 0 0.002696 -0.693477 0. 0 -0.508191 -0.934104 0.808885 0 -0.508191 -0.934104 -0.808885 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0032,.8165,0;.9754,.966,0;.0032,-.7035,0;-.5129,-.9348,.8083;-.5129,-.9348,-.8083; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 42.3421073379 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0032,.8165,0;.9754,.966,0;.0032,-.7035,0;-.5129,-.9348,.8083;-.5129,-.9348,-.8083; 0.000000 0.983687 0.000000 1.520000 1.931998 0.000000 1.996663 2.545888 0.986512 0.000000 1.996663 2.545888 0.986512 1.616656 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0032,.8165,0;.9754,.966,0;.0032,-.7035,0;-.5129,-.9348,.8083;-.5129,-.9348,-.8083; 192.7773801 22.2167578 22.2045953 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 14 -152.134211291 0.7532 PT109.500S 2024-01-19T13:55:47.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1342113 S2=0.753244 S2-1=0. S2A=0.750008 RMSD=4.201e-09 PG=CS [SG(H1O2),X(H2)] 0 0.003152 0.816474 0. 0 0.975407 0.966006 0. 0 0.003152 -0.703526 0. 0 -0.512917 -0.934795 0.808328 0 -0.512917 -0.934795 -0.808328 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0036,.8264,0;.9774,.9685,0;.0036,-.7136,0;-.5173,-.9357,.8078;-.5173,-.9357,-.8078; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 42.0143083194 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0036,.8264,0;.9774,.9685,0;.0036,-.7136,0;-.5173,-.9357,.8078;-.5173,-.9357,-.8078; 0.000000 0.984151 0.000000 1.540000 1.943628 0.000000 2.007273 2.552047 0.986524 0.000000 2.007273 2.552047 0.986524 1.615562 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0036,.8264,0;.9774,.9685,0;.0036,-.7136,0;-.5173,-.9357,.8078;-.5173,-.9357,-.8078; 191.8186771 21.7325887 21.7286584 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 13 -152.142189908 0.7533 PT89.700S 2024-01-19T13:55:54.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1421899 S2=0.753304 S2-1=0. S2A=0.750009 RMSD=5.565e-09 PG=CS [SG(H1O2),X(H2)] 0 0.003578 0.826437 0. 0 0.977422 0.968494 0. 0 0.003578 -0.713563 0. 0 -0.517339 -0.935744 0.807781 0 -0.517339 -0.935744 -0.807781 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.004,.8364,0;.9793,.9713,0;.004,-.7236,0;-.5215,-.9369,.8073;-.5215,-.9369,-.8073; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 41.6936600473 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.004,.8364,0;.9793,.9713,0;.004,-.7236,0;-.5215,-.937,.8072;-.5215,-.937,-.8072; 0.000000 0.984605 0.000000 1.560000 1.955473 0.000000 2.018059 2.558390 0.986543 0.000000 2.018059 2.558390 0.986543 1.614492 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.004,.8364,0;.9793,.9713,0;.004,-.7236,0;-.5215,-.937,.8072;-.5215,-.937,-.8072; 190.9232770 21.2730002 21.2550655 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 13 -152.149813114 0.7534 PT151.100S 2024-01-19T13:56:04.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1498131 S2=0.753368 S2-1=0. S2A=0.750009 RMSD=3.964e-09 PG=CS [SG(H1O2),X(H2)] 0 0.003978 0.836413 0. 0 0.979301 0.971293 0. 0 0.003978 -0.723587 0. 0 -0.521471 -0.936951 0.807246 0 -0.521471 -0.936951 -0.807246 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0043,.8464,0;.981,.9744,0;.0043,-.7336,0;-.5253,-.9384,.8067;-.5253,-.9384,-.8067; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 41.3799185069 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0043,.8464,0;.9811,.9744,0;.0043,-.7336,0;-.5253,-.9384,.8067;-.5253,-.9384,-.8067; 0.000000 0.985052 0.000000 1.580000 1.967534 0.000000 2.029024 2.564923 0.986566 0.000000 2.029024 2.564923 0.986566 1.613446 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0043,.8464,0;.9811,.9744,0;.0043,-.7336,0;-.5253,-.9384,.8067;-.5253,-.9384,-.8067; 190.0879948 20.8255140 20.7954527 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 13 -152.157029473 0.7534 PT86.100S 2024-01-19T13:56:11.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1570295 S2=0.753438 S2-1=0. S2A=0.75001 RMSD=4.200e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00435 0.846402 0. 0 0.981051 0.974396 0. 0 0.00435 -0.733598 0. 0 -0.525329 -0.938416 0.806723 0 -0.525329 -0.938416 -0.806723 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0047,.8564,0;.9827,.9778,0;.0047,-.7436,0;-.5289,-.9401,.8062;-.5289,-.9401,-.8062; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 41.0728239688 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0047,.8564,0;.9827,.9778,0;.0047,-.7436,0;-.5289,-.9401,.8062;-.5289,-.9401,-.8062; 0.000000 0.985488 0.000000 1.600000 1.979805 0.000000 2.040173 2.571653 0.986594 0.000000 2.040173 2.571653 0.986594 1.612428 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0047,.8564,0;.9827,.9778,0;.0047,-.7436,0;-.5289,-.9401,.8062;-.5289,-.9401,-.8062; 189.3088547 20.3898185 20.3493167 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 13 -152.163814590 0.7535 PT94.500S 2024-01-19T13:56:19.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1638146 S2=0.75351 S2-1=0. S2A=0.75001 RMSD=3.710e-09 PG=CS [SG(H1O2),X(H2)] 0 0.004698 0.856405 0. 0 0.982682 0.977792 0. 0 0.004698 -0.743595 0. 0 -0.528928 -0.940138 0.806214 0 -0.528928 -0.940138 -0.806214 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.005,.8664,0;.9842,.9815,0;.005,-.7536,0;-.5323,-.9421,.8057;-.5323,-.9421,-.8057; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 40.7721632135 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.005,.8664,0;.9842,.9815,0;.005,-.7536,0;-.5323,-.9421,.8057;-.5323,-.9421,-.8057; 0.000000 0.985915 0.000000 1.620000 1.992282 0.000000 2.051510 2.578585 0.986622 0.000000 2.051510 2.578585 0.986622 1.611434 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.005,.8664,0;.9842,.9815,0;.005,-.7536,0;-.5323,-.9421,.8057;-.5323,-.9421,-.8057; 188.5831963 19.9656096 19.9161711 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 13 -152.170162528 0.7536 PT85S 2024-01-19T13:56:26.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1701625 S2=0.753583 S2-1=0. S2A=0.75001 RMSD=3.068e-09 PG=CS [SG(H1O2),X(H2)] 0 0.005023 0.866423 0. 0 0.984202 0.981472 0. 0 0.005023 -0.753577 0. 0 -0.532282 -0.942117 0.805717 0 -0.532282 -0.942117 -0.805717 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0053,.8765,0;.9856,.9854,0;.0053,-.7635,0;-.5354,-.9444,.8052;-.5354,-.9444,-.8052; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 40.4777142384 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0053,.8765,0;.9856,.9854,0;.0053,-.7635,0;-.5354,-.9444,.8052;-.5354,-.9444,-.8052; 0.000000 0.986332 0.000000 1.640000 2.004965 0.000000 2.063037 2.585722 0.986651 0.000000 2.063037 2.585722 0.986651 1.610468 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0053,.8765,0;.9856,.9854,0;.0053,-.7635,0;-.5354,-.9444,.8052;-.5354,-.9444,-.8052; 187.9076679 19.5525839 19.4955580 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 13 -152.176078666 0.7537 PT104S 2024-01-19T13:56:33.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1760787 S2=0.753654 S2-1=0. S2A=0.750011 RMSD=2.467e-09 PG=CS [SG(H1O2),X(H2)] 0 0.005324 0.876455 0. 0 0.985618 0.985428 0. 0 0.005324 -0.763545 0. 0 -0.535404 -0.944351 0.805234 0 -0.535404 -0.944351 -0.805234 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0056,.8865,0;.9869,.9897,0;.0056,-.7735,0;-.5383,-.9468,.8048;-.5383,-.9468,-.8048; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 40.1892699863 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0056,.8865,0;.9869,.9897,0;.0056,-.7735,0;-.5383,-.9468,.8048;-.5383,-.9468,-.8048; 0.000000 0.986737 0.000000 1.660000 2.017847 0.000000 2.074759 2.593069 0.986679 0.000000 2.074759 2.593069 0.986679 1.609530 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0056,.8865,0;.9869,.9897,0;.0056,-.7735,0;-.5383,-.9468,.8048;-.5383,-.9468,-.8048; 187.2793595 19.1504441 19.0870336 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.181575777 0.7537 PT89.500S 2024-01-19T13:56:41.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1815758 S2=0.753723 S2-1=0. S2A=0.750011 RMSD=5.878e-09 PG=CS [SG(H1O2),X(H2)] 0 0.005605 0.886502 0. 0 0.986936 0.989651 0. 0 0.005605 -0.773498 0. 0 -0.538308 -0.946838 0.804765 0 -0.538308 -0.946838 -0.804765 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0059,.8966,0;.9882,.9941,0;.0059,-.7834,0;-.541,-.9496,.8043;-.541,-.9496,-.8043; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 39.9066316198 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0059,.8966,0;.9882,.9941,0;.0059,-.7834,0;-.541,-.9496,.8043;-.541,-.9496,-.8043; 0.000000 0.987134 0.000000 1.680000 2.030926 0.000000 2.086676 2.600631 0.986703 0.000000 2.086676 2.600631 0.986703 1.608618 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0059,.8966,0;.9882,.9941,0;.0059,-.7834,0;-.541,-.9496,.8043;-.541,-.9496,-.8043; 186.6954733 18.7588979 18.6901684 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.186670917 0.7538 PT84.700S 2024-01-19T13:56:47.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1866709 S2=0.753789 S2-1=0. S2A=0.750012 RMSD=8.316e-09 PG=CS [SG(H1O2),X(H2)] 0 0.005865 0.896564 0. 0 0.988165 0.994132 0. 0 0.005865 -0.783436 0. 0 -0.541006 -0.949577 0.804309 0 -0.541006 -0.949577 -0.804309 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0061,.9066,0;.9893,.9989,0;.0061,-.7934,0;-.5435,-.9526,.8039;-.5435,-.9526,-.8039; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 39.6295918633 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0061,.9066,0;.9893,.9989,0;.0061,-.7934,0;-.5435,-.9526,.8039;-.5435,-.9526,-.8039; 0.000000 0.987519 0.000000 1.700000 2.044200 0.000000 2.098795 2.608416 0.986727 0.000000 2.098795 2.608416 0.986727 1.607734 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0061,.9066,0;.9893,.9989,0;.0061,-.7934,0;-.5435,-.9526,.8039;-.5435,-.9526,-.8039; 186.1531712 18.3776457 18.3045458 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.191383538 0.7539 PT136.300S 2024-01-19T13:56:57.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1913835 S2=0.753851 S2-1=0. S2A=0.750012 RMSD=8.855e-09 PG=CS [SG(H1O2),X(H2)] 0 0.006107 0.906642 0. 0 0.98931 0.998866 0. 0 0.006107 -0.793358 0. 0 -0.543511 -0.952567 0.803867 0 -0.543511 -0.952567 -0.803867 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0063,.9167,0;.9904,1.0038,0;.0063,-.8033,0;-.5458,-.9558,.8034;-.5458,-.9558,-.8034; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 39.3579693536 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0063,.9167,0;.9904,1.0038,0;.0063,-.8033,0;-.5458,-.9558,.8034;-.5458,-.9558,-.8034; 0.000000 0.987895 0.000000 1.720000 2.057666 0.000000 2.111115 2.616426 0.986747 0.000000 2.111115 2.616426 0.986747 1.606878 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0063,.9167,0;.9904,1.0038,0;.0063,-.8033,0;-.5458,-.9558,.8034;-.5458,-.9558,-.8034; 185.6496525 18.0064109 17.9297786 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.195734320 0.7539 PT115.500S 2024-01-19T13:57:05.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1957343 S2=0.753909 S2-1=0. S2A=0.750012 RMSD=8.074e-09 PG=CS [SG(H1O2),X(H2)] 0 0.006331 0.916735 0. 0 0.990378 1.003843 0. 0 0.006331 -0.803265 0. 0 -0.545835 -0.955805 0.803439 0 -0.545835 -0.955805 -0.803439 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0065,.9268,0;.9914,1.0091,0;.0065,-.8132,0;-.548,-.9593,.803;-.548,-.9593,-.803; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 39.0916163206 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0065,.9268,0;.9914,1.0091,0;.0065,-.8132,0;-.548,-.9593,.803;-.548,-.9593,-.803; 0.000000 0.988260 0.000000 1.740000 2.071318 0.000000 2.123640 2.624665 0.986762 0.000000 2.123640 2.624665 0.986762 1.606046 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0065,.9268,0;.9914,1.0091,0;.0065,-.8132,0;-.548,-.9593,.803;-.548,-.9593,-.803; 185.1833742 17.6449128 17.5654888 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.199744692 0.7540 PT90.100S 2024-01-19T13:57:12.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.1997447 S2=0.753964 S2-1=0. S2A=0.750013 RMSD=7.036e-09 PG=CS [SG(H1O2),X(H2)] 0 0.006538 0.926845 0. 0 0.991372 1.009058 0. 0 0.006538 -0.813155 0. 0 -0.547988 -0.959289 0.803023 0 -0.547988 -0.959289 -0.803023 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0067,.937,0;.9923,1.0145,0;.0067,-.823,0;-.55,-.963,.8026;-.55,-.963,-.8026; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 38.8303325843 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0067,.937,0;.9923,1.0145,0;.0067,-.823,0;-.55,-.963,.8026;-.55,-.963,-.8026; 0.000000 0.988615 0.000000 1.760000 2.085156 0.000000 2.136371 2.633139 0.986775 0.000000 2.136371 2.633139 0.986775 1.605242 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0067,.937,0;.9923,1.0145,0;.0067,-.823,0;-.55,-.963,.8026;-.55,-.963,-.8026; 184.7511423 17.2928737 17.2113111 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.203435408 0.7540 PT82.800S 2024-01-19T13:57:19.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2034354 S2=0.754014 S2-1=0. S2A=0.750013 RMSD=6.111e-09 PG=CS [SG(H1O2),X(H2)] 0 0.006729 0.936971 0. 0 0.992299 1.014504 0. 0 0.006729 -0.823029 0. 0 -0.549982 -0.963017 0.802621 0 -0.549982 -0.963017 -0.802621 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0069,.9471,0;.9932,1.0202,0;.0069,-.8329,0;-.5518,-.967,.8022;-.5518,-.967,-.8022; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 38.5739701932 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0069,.9471,0;.9932,1.0202,0;.0069,-.8329,0;-.5518,-.967,.8022;-.5518,-.967,-.8022; 0.000000 0.988962 0.000000 1.780000 2.099178 0.000000 2.149310 2.641852 0.986782 0.000000 2.149310 2.641852 0.986782 1.604464 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0069,.9471,0;.9932,1.0202,0;.0069,-.8329,0;-.5518,-.967,.8022;-.5518,-.967,-.8022; 184.3510738 16.9500270 16.8668994 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.206827118 0.7541 PT103.600S 2024-01-19T13:57:27.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2068271 S2=0.75406 S2-1=0. S2A=0.750013 RMSD=5.391e-09 PG=CS [SG(H1O2),X(H2)] 0 0.006905 0.947112 0. 0 0.993164 1.020175 0. 0 0.006905 -0.832888 0. 0 -0.551826 -0.966987 0.802232 0 -0.551826 -0.966987 -0.802232 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0071,.9573,0;.994,1.0261,0;.0071,-.8427,0;-.5535,-.9712,.8019;-.5535,-.9712,-.8019; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 38.3223869252 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0071,.9573,0;.994,1.0261,0;.0071,-.8427,0;-.5535,-.9712,.8019;-.5535,-.9712,-.8019; 0.000000 0.989297 0.000000 1.800000 2.113380 0.000000 2.162457 2.650807 0.986785 0.000000 2.162457 2.650807 0.986785 1.603710 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0071,.9573,0;.994,1.0261,0;.0071,-.8427,0;-.5535,-.9712,.8019;-.5535,-.9712,-.8019; 183.9813915 16.6161117 16.5319209 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.209939760 0.7541 PT82.400S 2024-01-19T13:57:34.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2099398 S2=0.754102 S2-1=0. S2A=0.750013 RMSD=4.831e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007068 0.95727 0. 0 0.99397 1.026066 0. 0 0.007068 -0.84273 0. 0 -0.55353 -0.971195 0.801855 0 -0.55353 -0.971195 -0.801855 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0072,.9674,0;.9947,1.0322,0;.0072,-.8526,0;-.5551,-.9756,.8015;-.5551,-.9756,-.8015; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 38.0754348653 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0072,.9674,0;.9947,1.0322,0;.0072,-.8526,0;-.5551,-.9756,.8015;-.5551,-.9756,-.8015; 0.000000 0.989623 0.000000 1.820000 2.127759 0.000000 2.175814 2.660009 0.986782 0.000000 2.175814 2.660009 0.986782 1.602980 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0072,.9674,0;.9947,1.0322,0;.0072,-.8526,0;-.5551,-.9756,.8015;-.5551,-.9756,-.8015; 183.6401495 16.2908689 16.2060542 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.212792279 0.7541 PT81.100S 2024-01-19T13:57:41.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2127923 S2=0.75414 S2-1=0. S2A=0.750013 RMSD=4.350e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007218 0.967444 0. 0 0.994722 1.032171 0. 0 0.007218 -0.852556 0. 0 -0.555102 -0.97564 0.80149 0 -0.555102 -0.97564 -0.80149 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0074,.9776,0;.9954,1.0385,0;.0074,-.8624,0;-.5565,-.9803,.8011;-.5565,-.9803,-.8011; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 37.8329622274 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0074,.9776,0;.9954,1.0385,0;.0074,-.8624,0;-.5566,-.9803,.8011;-.5566,-.9803,-.8011; 0.000000 0.989941 0.000000 1.840000 2.142314 0.000000 2.189382 2.669460 0.986775 0.000000 2.189382 2.669460 0.986775 1.602274 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0074,.9776,0;.9954,1.0385,0;.0074,-.8624,0;-.5566,-.9803,.8011;-.5566,-.9803,-.8011; 183.3251207 15.9740498 15.8889912 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.215402624 0.7542 PT88.600S 2024-01-19T13:57:48.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2154026 S2=0.754174 S2-1=0. S2A=0.750014 RMSD=3.858e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007355 0.977635 0. 0 0.995424 1.038484 0. 0 0.007355 -0.862365 0. 0 -0.556553 -0.980318 0.801137 0 -0.556553 -0.980318 -0.801137 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0075,.9878,0;.9961,1.045,0;.0075,-.8722,0;-.5579,-.9852,.8008;-.5579,-.9852,-.8008; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 37.5948515270 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0075,.9878,0;.9961,1.045,0;.0075,-.8722,0;-.5579,-.9852,.8008;-.5579,-.9852,-.8008; 0.000000 0.990250 0.000000 1.860000 2.157041 0.000000 2.203160 2.679163 0.986763 0.000000 2.203160 2.679163 0.986763 1.601590 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0075,.9878,0;.9961,1.045,0;.0075,-.8722,0;-.5579,-.9852,.8008;-.5579,-.9852,-.8008; 183.0349609 15.6654117 15.5804391 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.217788039 0.7542 PT146.400S 2024-01-19T13:57:58.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.217788 S2=0.754203 S2-1=0. S2A=0.750014 RMSD=3.307e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007481 0.987841 0. 0 0.99608 1.045 0. 0 0.007481 -0.872159 0. 0 -0.557889 -0.985227 0.800795 0 -0.557889 -0.985227 -0.800795 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0076,.9981,0;.9967,1.0517,0;.0076,-.8819,0;-.5591,-.9904,.8005;-.5591,-.9904,-.8005; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 37.3609754855 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0076,.9981,0;.9967,1.0517,0;.0076,-.8819,0;-.5591,-.9904,.8005;-.5591,-.9904,-.8005; 0.000000 0.990549 0.000000 1.880000 2.171939 0.000000 2.217149 2.689121 0.986745 0.000000 2.217149 2.689121 0.986745 1.600928 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0076,.9981,0;.9967,1.0517,0;.0076,-.8819,0;-.5591,-.9904,.8005;-.5591,-.9904,-.8005; 182.7681117 15.3647141 15.2801137 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.219964721 0.7542 PT80.700S 2024-01-19T13:58:05.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2199647 S2=0.754228 S2-1=0. S2A=0.750014 RMSD=2.654e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007597 0.998063 0. 0 0.996692 1.051715 0. 0 0.007597 -0.881937 0. 0 -0.559118 -0.990364 0.800464 0 -0.559118 -0.990364 -0.800464 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0077,1.0083,0;.9973,1.0586,0;.0077,-.8917,0;-.5603,-.9957,.8001;-.5603,-.9957,-.8001; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 37.1312185463 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0077,1.0083,0;.9973,1.0586,0;.0077,-.8917,0;-.5602,-.9957,.8001;-.5602,-.9957,-.8001; 0.000000 0.990840 0.000000 1.900000 2.187003 0.000000 2.231349 2.699336 0.986721 0.000000 2.231349 2.699336 0.986721 1.600286 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0077,1.0083,0;.9973,1.0586,0;.0077,-.8917,0;-.5602,-.9957,.8001;-.5602,-.9957,-.8001; 182.5231035 15.0717286 14.9877444 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.221947968 0.7542 PT104.700S 2024-01-19T13:58:13.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.221948 S2=0.754249 S2-1=0. S2A=0.750014 RMSD=1.988e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007702 1.008302 0. 0 0.997263 1.058623 0. 0 0.007702 -0.891698 0. 0 -0.560248 -0.995725 0.800143 0 -0.560248 -0.995725 -0.800143 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0078,1.0186,0;.9978,1.0657,0;.0078,-.9014,0;-.5613,-1.0013,.7998;-.5613,-1.0013,-.7998; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 36.9054475752 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0078,1.0186,0;.9978,1.0657,0;.0078,-.9014,0;-.5613,-1.0013,.7998;-.5613,-1.0013,-.7998; 0.000000 0.991123 0.000000 1.920000 2.202233 0.000000 2.245759 2.709811 0.986692 0.000000 2.245759 2.709811 0.986692 1.599664 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0078,1.0186,0;.9978,1.0657,0;.0078,-.9014,0;-.5613,-1.0013,.7998;-.5613,-1.0013,-.7998; 182.2980126 14.7862305 14.7030686 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.223752010 0.7543 PT113.200S 2024-01-19T13:58:21.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.223752 S2=0.754266 S2-1=0. S2A=0.750014 RMSD=1.566e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007798 1.018556 0. 0 0.997798 1.065719 0. 0 0.007798 -0.901444 0. 0 -0.561287 -1.001307 0.799832 0 -0.561287 -1.001307 -0.799832 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0079,1.0288,0;.9983,1.073,0;.0079,-.9112,0;-.5622,-1.0071,.7995;-.5622,-1.0071,-.7995; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 36.6835666619 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0079,1.0288,0;.9983,1.073,0;.0079,-.9112,0;-.5622,-1.0071,.7995;-.5622,-1.0071,-.7995; 0.000000 0.991397 0.000000 1.940000 2.217625 0.000000 2.260380 2.720546 0.986659 0.000000 2.260380 2.720546 0.986659 1.599062 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0079,1.0288,0;.9983,1.073,0;.0079,-.9112,0;-.5622,-1.0071,.7995;-.5622,-1.0071,-.7995; 182.0919565 14.5079977 14.4258364 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.225390404 0.7543 PT86.200S 2024-01-19T13:58:28.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2253904 S2=0.754279 S2-1=0. S2A=0.750014 RMSD=1.538e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007886 1.028826 0. 0 0.998298 1.073 0. 0 0.007886 -0.911174 0. 0 -0.562239 -1.007107 0.799531 0 -0.562239 -1.007107 -0.799531 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.0391,0;.9988,1.0805,0;.008,-.9209,0;-.5631,-1.0131,.7992;-.5631,-1.0131,-.7992; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 36.4654744197 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.0391,0;.9988,1.0805,0;.008,-.9209,0;-.5631,-1.0131,.7992;-.5631,-1.0131,-.7992; 0.000000 0.991661 0.000000 1.960000 2.233177 0.000000 2.275207 2.731542 0.986620 0.000000 2.275207 2.731542 0.986620 1.598478 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.0391,0;.9988,1.0805,0;.008,-.9209,0;-.5631,-1.0131,.7992;-.5631,-1.0131,-.7992; 181.9035956 14.2368231 14.1558101 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.226875760 0.7543 PT83S 2024-01-19T13:58:35.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2268758 S2=0.754288 S2-1=0. S2A=0.750014 RMSD=1.915e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007966 1.039111 0. 0 0.998765 1.08046 0. 0 0.007966 -0.920889 0. 0 -0.563112 -1.01312 0.799239 0 -0.563112 -1.01312 -0.799239 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.0494,0;.9992,1.0881,0;.008,-.9306,0;-.5639,-1.0193,.799;-.5639,-1.0193,-.799; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 36.2510605736 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.0494,0;.9992,1.0881,0;.008,-.9306,0;-.5639,-1.0193,.799;-.5639,-1.0193,-.799; 0.000000 0.991919 0.000000 1.980000 2.248887 0.000000 2.290240 2.742800 0.986577 0.000000 2.290240 2.742800 0.986577 1.597912 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.0494,0;.9992,1.0881,0;.008,-.9306,0;-.5639,-1.0193,.799;-.5639,-1.0193,-.799; 181.7315621 13.9724979 13.8927559 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.228219732 0.7543 PT80.900S 2024-01-19T13:58:41.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2282197 S2=0.754294 S2-1=0. S2A=0.750014 RMSD=2.299e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008039 1.049412 0. 0 0.999203 1.088096 0. 0 0.008039 -0.930588 0. 0 -0.563911 -1.019342 0.798956 0 -0.563911 -1.019342 -0.798956 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0081,1.0597,0;.9996,1.0959,0;.0081,-.9403,0;-.5646,-1.0258,.7987;-.5646,-1.0258,-.7987; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 36.0402335922 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0081,1.0597,0;.9996,1.0959,0;.0081,-.9403,0;-.5646,-1.0258,.7987;-.5646,-1.0258,-.7987; 0.000000 0.992169 0.000000 2.000000 2.264752 0.000000 2.305479 2.754321 0.986529 0.000000 2.305479 2.754321 0.986529 1.597364 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0081,1.0597,0;.9996,1.0959,0;.0081,-.9403,0;-.5646,-1.0258,.7987;-.5646,-1.0258,-.7987; 181.5748783 13.7148203 13.6364518 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.229433290 0.7543 PT90.300S 2024-01-19T13:58:48.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2294333 S2=0.754295 S2-1=0. S2A=0.750014 RMSD=2.588e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008104 1.059727 0. 0 0.999613 1.095903 0. 0 0.008104 -0.940273 0. 0 -0.564641 -1.025771 0.798682 0 -0.564641 -1.025771 -0.798682 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.0701,0;1,1.1039,0;.0082,-.9499,0;-.5653,-1.0324,.7984;-.5653,-1.0324,-.7984; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 35.8329069849 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.0701,0;1,1.1039,0;.0082,-.9499,0;-.5653,-1.0324,.7984;-.5653,-1.0324,-.7984; 0.000000 0.992409 0.000000 2.020000 2.280770 0.000000 2.320920 2.766105 0.986477 0.000000 2.320920 2.766105 0.986477 1.596830 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.0701,0;1,1.1039,0;.0082,-.9499,0;-.5653,-1.0324,.7984;-.5653,-1.0324,-.7984; 181.4326981 13.4635975 13.3866827 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.230526767 0.7543 PT82.100S 2024-01-19T13:58:55.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2305268 S2=0.754293 S2-1=0. S2A=0.750014 RMSD=2.804e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008164 1.070058 0. 0 0.999997 1.103879 0. 0 0.008164 -0.949942 0. 0 -0.565308 -1.032401 0.798415 0 -0.565308 -1.032401 -0.798415 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.0804,0;1.0004,1.112,0;.0082,-.9596,0;-.5659,-1.0392,.7982;-.5659,-1.0392,-.7982; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 35.6289813686 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.0804,0;1.0004,1.112,0;.0082,-.9596,0;-.5659,-1.0392,.7982;-.5659,-1.0392,-.7982; 0.000000 0.992644 0.000000 2.040000 2.296943 0.000000 2.336561 2.778155 0.986420 0.000000 2.336561 2.778155 0.986420 1.596312 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.0804,0;1.0004,1.112,0;.0082,-.9596,0;-.5659,-1.0392,.7982;-.5659,-1.0392,-.7982; 181.3037441 13.2186388 13.1432426 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.231509597 0.7543 PT82.300S 2024-01-19T13:59:02.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2315096 S2=0.754287 S2-1=0. S2A=0.750014 RMSD=2.874e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008217 1.080402 0. 0 1.000357 1.112021 0. 0 0.008217 -0.959598 0. 0 -0.565917 -1.039229 0.798156 0 -0.565917 -1.039229 -0.798156 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.0908,0;1.0007,1.1203,0;.0083,-.9692,0;-.5665,-1.0462,.7979;-.5665,-1.0462,-.7979; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 35.4283806978 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.0908,0;1.0007,1.1203,0;.0083,-.9692,0;-.5665,-1.0462,.7979;-.5665,-1.0462,-.7979; 0.000000 0.992870 0.000000 2.060000 2.313266 0.000000 2.352401 2.790468 0.986358 0.000000 2.352401 2.790468 0.986358 1.595808 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.0908,0;1.0007,1.1203,0;.0083,-.9692,0;-.5665,-1.0462,.7979;-.5665,-1.0462,-.7979; 181.1873756 12.9797610 12.9059332 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.232390790 0.7543 PT165.400S 2024-01-19T13:59:13.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2323908 S2=0.754278 S2-1=0. S2A=0.750014 RMSD=3.059e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008265 1.090761 0. 0 1.000695 1.120326 0. 0 0.008265 -0.969239 0. 0 -0.566471 -1.04625 0.797904 0 -0.566471 -1.04625 -0.797904 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.1011,0;1.001,1.1288,0;.0083,-.9789,0;-.567,-1.0535,.7977;-.567,-1.0535,-.7977; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 35.2310281434 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.1011,0;1.001,1.1288,0;.0083,-.9789,0;-.567,-1.0535,.7977;-.567,-1.0535,-.7977; 0.000000 0.993088 0.000000 2.080000 2.329738 0.000000 2.368434 2.803044 0.986293 0.000000 2.368434 2.803044 0.986293 1.595316 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.1011,0;1.001,1.1288,0;.0083,-.9789,0;-.567,-1.0535,.7977;-.567,-1.0535,-.7977; 181.0828255 12.7467883 12.6745647 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.233178722 0.7543 PT81.800S 2024-01-19T13:59:20.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2331787 S2=0.754266 S2-1=0. S2A=0.750014 RMSD=3.210e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008309 1.101133 0. 0 1.001012 1.12879 0. 0 0.008309 -0.978867 0. 0 -0.566975 -1.05346 0.797658 0 -0.566975 -1.05346 -0.797658 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.1115,0;1.0013,1.1374,0;.0083,-.9885,0;-.5674,-1.0609,.7974;-.5674,-1.0609,-.7974; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 35.0368333300 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.1115,0;1.0013,1.1374,0;.0083,-.9885,0;-.5674,-1.0609,.7974;-.5674,-1.0609,-.7974; 0.000000 0.993300 0.000000 2.100000 2.346360 0.000000 2.384659 2.815884 0.986224 0.000000 2.384659 2.815884 0.986224 1.594840 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.1115,0;1.0013,1.1374,0;.0083,-.9885,0;-.5674,-1.0609,.7974;-.5674,-1.0609,-.7974; 180.9890229 12.5195445 12.4489532 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') 12 -152.233880957 0.7543 PT82.800S 2024-01-19T13:59:27.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.233881 S2=0.75425 S2-1=0. S2A=0.750014 RMSD=3.344e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008347 1.111518 0. 0 1.001309 1.137413 0. 0 0.008347 -0.988482 0. 0 -0.567432 -1.060854 0.79742 0 -0.567432 -1.060854 -0.79742 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.1219,0;1.0016,1.1462,0;.0084,-.9981,0;-.5678,-1.0684,.7972;-.5678,-1.0684,-.7972; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 34.8457278095 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.1219,0;1.0016,1.1462,0;.0084,-.9981,0;-.5678,-1.0684,.7972;-.5678,-1.0684,-.7972; 0.000000 0.993503 0.000000 2.120000 2.363129 0.000000 2.401073 2.828988 0.986152 0.000000 2.401073 2.828988 0.986152 1.594374 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.1219,0;1.0016,1.1462,0;.0084,-.9981,0;-.5678,-1.0684,.7972;-.5678,-1.0684,-.7972; 180.9054998 12.2978644 12.2289192 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.234504772 0.7542 PT114.300S 2024-01-19T13:59:36.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2345048 S2=0.754232 S2-1=0. S2A=0.750014 RMSD=3.506e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008382 1.121916 0. 0 1.001588 1.146192 0. 0 0.008382 -0.998084 0. 0 -0.567847 -1.068428 0.797187 0 -0.567847 -1.068428 -0.797187 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.1323,0;1.0018,1.1551,0;.0084,-1.0077,0;-.5682,-1.0762,.797;-.5682,-1.0762,-.797; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 34.6576324399 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.1323,0;1.0019,1.1551,0;.0084,-1.0077,0;-.5682,-1.0762,.797;-.5682,-1.0762,-.797; 0.000000 0.993701 0.000000 2.140000 2.380045 0.000000 2.417673 2.842354 0.986076 0.000000 2.417673 2.842354 0.986076 1.593922 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.1323,0;1.0019,1.1551,0;.0084,-1.0077,0;-.5682,-1.0762,.797;-.5682,-1.0762,-.797; 180.8313175 12.0815845 12.0142943 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.235056620 0.7542 PT84.400S 2024-01-19T13:59:43.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2350566 S2=0.754211 S2-1=0. S2A=0.750014 RMSD=3.611e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008412 1.132327 0. 0 1.001851 1.155124 0. 0 0.008412 -1.007673 0. 0 -0.568221 -1.076177 0.796961 0 -0.568221 -1.076177 -0.796961 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.1428,0;1.0018,1.1657,0;.0084,-1.0171,0;-.5682,-1.0857,.797;-.5682,-1.0857,-.797; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 34.4692735847 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.1429,0;1.0019,1.1657,0;.0084,-1.0171,0;-.5682,-1.0857,.797;-.5682,-1.0857,-.797; 0.000000 0.993701 0.000000 2.160000 2.398234 0.000000 2.435955 2.858081 0.986076 0.000000 2.435955 2.858081 0.986076 1.593922 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.1429,0;1.0019,1.1657,0;.0084,-1.0171,0;-.5682,-1.0857,.797;-.5682,-1.0857,-.797; 180.8176782 11.8673607 11.8023712 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.235518686 0.7542 PT83.800S 2024-01-19T13:59:50.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2355187 S2=0.754185 S2-1=0. S2A=0.750014 RMSD=3.722e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008412 1.142853 0. 0 1.001851 1.165651 0. 0 0.008412 -1.017147 0. 0 -0.568221 -1.08565 0.796961 0 -0.568221 -1.08565 -0.796961 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.1532,0;1.0023,1.1736,0;.0085,-1.0268,0;-.5689,-1.0923,.7965;-.5689,-1.0923,-.7965; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 34.2900451965 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.1532,0;1.0023,1.1736,0;.0085,-1.0268,0;-.5689,-1.0923,.7965;-.5689,-1.0923,-.7965; 0.000000 0.994059 0.000000 2.180000 2.414440 0.000000 2.451483 2.870050 0.985918 0.000000 2.451483 2.870050 0.985918 1.592988 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.1532,0;1.0023,1.1736,0;.0085,-1.0268,0;-.5689,-1.0923,.7965;-.5689,-1.0923,-.7965; 180.7142291 11.6644355 11.6004187 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.235968540 0.7542 PT87.700S 2024-01-19T13:59:57.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2359685 S2=0.754161 S2-1=0. S2A=0.750014 RMSD=3.777e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008467 1.153183 0. 0 1.002317 1.173588 0. 0 0.008467 -1.026817 0. 0 -0.568897 -1.092261 0.796494 0 -0.568897 -1.092261 -0.796494 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.1637,0;1.0023,1.1841,0;.0085,-1.0363,0;-.5689,-1.1017,.7965;-.5689,-1.1017,-.7965; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 34.1080107542 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.1637,0;1.0023,1.1841,0;.0085,-1.0363,0;-.5689,-1.1017,.7965;-.5689,-1.1017,-.7965; 0.000000 0.994059 0.000000 2.200000 2.432680 0.000000 2.469815 2.885865 0.985918 0.000000 2.469815 2.885865 0.985918 1.592988 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.1637,0;1.0023,1.1841,0;.0085,-1.0363,0;-.5689,-1.1017,.7965;-.5689,-1.1017,-.7965; 180.7016247 11.4610290 11.3991693 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.236319119 0.7541 PT82.900S 2024-01-19T14:00:04.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2363191 S2=0.754131 S2-1=0. S2A=0.750014 RMSD=3.863e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008467 1.16371 0. 0 1.002317 1.184114 0. 0 0.008467 -1.03629 0. 0 -0.568897 -1.101734 0.796494 0 -0.568897 -1.101734 -0.796494 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.1741,0;1.0027,1.1925,0;.0085,-1.0459,0;-.5694,-1.1089,.7961;-.5694,-1.1089,-.7961; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 33.9339251070 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.1741,0;1.0027,1.1925,0;.0085,-1.0459,0;-.5694,-1.1089,.7961;-.5694,-1.1089,-.7961; 0.000000 0.994405 0.000000 2.220000 2.449285 0.000000 2.485884 2.898558 0.985748 0.000000 2.485884 2.898558 0.985748 1.592214 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.1741,0;1.0027,1.1925,0;.0085,-1.0459,0;-.5694,-1.1089,.7961;-.5694,-1.1089,-.7961; 180.6214393 11.2672718 11.2065545 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.236660011 0.7541 PT146.500S 2024-01-19T14:00:14.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.23666 S2=0.754103 S2-1=0. S2A=0.750013 RMSD=3.900e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008502 1.174079 0. 0 1.002736 1.192493 0. 0 0.008502 -1.045921 0. 0 -0.569382 -1.108876 0.796107 0 -0.569382 -1.108876 -0.796107 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.1846,0;1.0027,1.203,0;.0085,-1.0554,0;-.5694,-1.1183,.7961;-.5694,-1.1183,-.7961; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 33.7579138738 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.1846,0;1.0027,1.203,0;.0085,-1.0554,0;-.5694,-1.1183,.7961;-.5694,-1.1183,-.7961; 0.000000 0.994405 0.000000 2.240000 2.467577 0.000000 2.504263 2.914462 0.985748 0.000000 2.504263 2.914462 0.985748 1.592214 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.1846,0;1.0027,1.203,0;.0085,-1.0554,0;-.5694,-1.1183,.7961;-.5694,-1.1183,-.7961; 180.6097353 11.0740025 11.0153013 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.236918730 0.7541 PT150S 2024-01-19T14:00:24.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2369187 S2=0.75407 S2-1=0. S2A=0.750013 RMSD=3.980e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008502 1.184605 0. 0 1.002736 1.203019 0. 0 0.008502 -1.055395 0. 0 -0.569382 -1.118349 0.796107 0 -0.569382 -1.118349 -0.796107 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.195,0;1.0031,1.212,0;.0085,-1.065,0;-.5698,-1.1261,.7957;-.5698,-1.1261,-.7957; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 33.5885826206 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.195,0;1.0031,1.212,0;.0085,-1.065,0;-.5698,-1.1261,.7957;-.5698,-1.1261,-.7957; 0.000000 0.994716 0.000000 2.260000 2.484754 0.000000 2.520942 2.928155 0.985571 0.000000 2.520942 2.928155 0.985571 1.591356 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.195,0;1.0031,1.212,0;.0085,-1.065,0;-.5698,-1.1261,.7957;-.5698,-1.1261,-.7957; 180.5589597 10.8887741 10.8311935 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237171089 0.7540 PT84.600S 2024-01-19T14:00:31.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2371711 S2=0.754038 S2-1=0. S2A=0.750013 RMSD=4.002e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008535 1.19501 0. 0 1.003105 1.212033 0. 0 0.008535 -1.06499 0. 0 -0.569835 -1.126096 0.795678 0 -0.569835 -1.126096 -0.795678 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.2055,0;1.0031,1.2226,0;.0085,-1.0745,0;-.5698,-1.1356,.7957;-.5698,-1.1356,-.7957; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 33.4183136443 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.2055,0;1.0031,1.2226,0;.0085,-1.0745,0;-.5698,-1.1356,.7957;-.5698,-1.1356,-.7957; 0.000000 0.994716 0.000000 2.280000 2.503095 0.000000 2.539368 2.944149 0.985570 0.000000 2.539368 2.944149 0.985570 1.591356 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.2055,0;1.0031,1.2226,0;.0085,-1.0745,0;-.5698,-1.1356,.7957;-.5698,-1.1356,-.7957; 180.5480061 10.7050138 10.6493171 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237354712 0.7540 PT109S 2024-01-19T14:00:39.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2373547 S2=0.754003 S2-1=0. S2A=0.750013 RMSD=4.047e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008535 1.205536 0. 0 1.003105 1.222559 0. 0 0.008535 -1.074464 0. 0 -0.569835 -1.135569 0.795678 0 -0.569835 -1.135569 -0.795678 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.2161,0;1.0031,1.2331,0;.0085,-1.0839,0;-.5698,-1.145,.7957;-.5698,-1.145,-.7957; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 33.2508285817 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.2161,0;1.0031,1.2331,0;.0085,-1.0839,0;-.5698,-1.145,.7957;-.5698,-1.145,-.7957; 0.000000 0.994716 0.000000 2.300000 2.521460 0.000000 2.557819 2.960192 0.985571 0.000000 2.557819 2.960192 0.985571 1.591356 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.2161,0;1.0031,1.2331,0;.0085,-1.0839,0;-.5698,-1.145,.7957;-.5698,-1.145,-.7957; 180.5373138 10.5258163 10.4719281 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237506155 0.7540 PT87.100S 2024-01-19T14:00:46.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2375062 S2=0.753966 S2-1=0. S2A=0.750013 RMSD=4.079e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008535 1.216063 0. 0 1.003105 1.233085 0. 0 0.008535 -1.083937 0. 0 -0.569835 -1.145043 0.795678 0 -0.569835 -1.145043 -0.795678 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2265,0;1.0035,1.2424,0;.0086,-1.0935,0;-.5703,-1.153,.7951;-.5703,-1.153,-.7951; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 33.0897019803 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2265,0;1.0035,1.2424,0;.0086,-1.0935,0;-.5703,-1.153,.7951;-.5703,-1.153,-.7951; 0.000000 0.995113 0.000000 2.320000 2.539031 0.000000 2.574765 2.974476 0.985296 0.000000 2.574765 2.974476 0.985296 1.590200 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2265,0;1.0035,1.2424,0;.0086,-1.0935,0;-.5703,-1.153,.7951;-.5703,-1.153,-.7951; 180.5126702 10.3536014 10.3005992 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237664378 0.7539 PT84.200S 2024-01-19T14:00:53.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2376644 S2=0.753932 S2-1=0. S2A=0.750012 RMSD=4.057e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008565 1.226479 0. 0 1.00355 1.242433 0. 0 0.008565 -1.093521 0. 0 -0.570297 -1.153048 0.7951 0 -0.570297 -1.153048 -0.7951 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.237,0;1.0035,1.253,0;.0086,-1.103,0;-.5703,-1.1625,.7951;-.5703,-1.1625,-.7951; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 32.9275566167 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.237,0;1.0035,1.253,0;.0086,-1.103,0;-.5703,-1.1625,.7951;-.5703,-1.1625,-.7951; 0.000000 0.995113 0.000000 2.340000 2.557444 0.000000 2.593260 2.990607 0.985296 0.000000 2.593260 2.990607 0.985296 1.590200 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.237,0;1.0035,1.253,0;.0086,-1.103,0;-.5703,-1.1625,.7951;-.5703,-1.1625,-.7951; 180.5026205 10.1830268 10.1317207 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237760849 0.7539 PT101S 2024-01-19T14:01:01.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2377608 S2=0.753894 S2-1=0. S2A=0.750012 RMSD=4.115e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008565 1.237005 0. 0 1.00355 1.25296 0. 0 0.008565 -1.102995 0. 0 -0.570297 -1.162522 0.7951 0 -0.570297 -1.162522 -0.7951 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2475,0;1.0035,1.2635,0;.0086,-1.1125,0;-.5703,-1.172,.7951;-.5703,-1.172,-.7951; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 32.7680037671 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2475,0;1.0035,1.2635,0;.0086,-1.1125,0;-.5703,-1.172,.7951;-.5703,-1.172,-.7951; 0.000000 0.995113 0.000000 2.360000 2.575879 0.000000 2.611776 3.006783 0.985296 0.000000 2.611776 3.006783 0.985296 1.590200 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2475,0;1.0035,1.2635,0;.0086,-1.1125,0;-.5703,-1.172,.7951;-.5703,-1.172,-.7951; 180.4927834 10.0165925 9.9669157 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237833892 0.7539 PT85.700S 2024-01-19T14:01:08.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2378339 S2=0.753856 S2-1=0. S2A=0.750012 RMSD=4.037e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008565 1.247532 0. 0 1.00355 1.263486 0. 0 0.008565 -1.112468 0. 0 -0.570297 -1.171995 0.7951 0 -0.570297 -1.171995 -0.7951 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.258,0;1.0039,1.2739,0;.0086,-1.122,0;-.5706,-1.1811,.7945;-.5706,-1.1811,-.7945; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 32.6127656385 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.258,0;1.0039,1.2739,0;.0086,-1.122,0;-.5706,-1.1811,.7945;-.5706,-1.1811,-.7945; 0.000000 0.995458 0.000000 2.380000 2.594441 0.000000 2.629826 3.022836 0.985012 0.000000 2.629826 3.022836 0.985012 1.589100 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.258,0;1.0039,1.2739,0;.0086,-1.122,0;-.5706,-1.1811,.7945;-.5706,-1.1811,-.7945; 180.5103278 9.8549004 9.8061917 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237908581 0.7538 PT119.200S 2024-01-19T14:01:17.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2379086 S2=0.753818 S2-1=0. S2A=0.750012 RMSD=3.997e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00858 1.258015 0. 0 1.003911 1.273937 0. 0 0.00858 -1.121985 0. 0 -0.570597 -1.181089 0.79455 0 -0.570597 -1.181089 -0.79455 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2685,0;1.0039,1.2845,0;.0086,-1.1315,0;-.5706,-1.1906,.7945;-.5706,-1.1906,-.7945; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 32.4582047932 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2685,0;1.0039,1.2845,0;.0086,-1.1315,0;-.5706,-1.1906,.7945;-.5706,-1.1906,-.7945; 0.000000 0.995458 0.000000 2.400000 2.612922 0.000000 2.648386 3.039102 0.985012 0.000000 2.648386 3.039102 0.985012 1.589100 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2685,0;1.0039,1.2845,0;.0086,-1.1315,0;-.5706,-1.1906,.7945;-.5706,-1.1906,-.7945; 180.5009411 9.6963345 9.6491501 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237942012 0.7538 PT85.500S 2024-01-19T14:01:24.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.237942 S2=0.75378 S2-1=0. S2A=0.750012 RMSD=3.963e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00858 1.268541 0. 0 1.003911 1.284463 0. 0 0.00858 -1.131459 0. 0 -0.570597 -1.190563 0.79455 0 -0.570597 -1.190563 -0.79455 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2791,0;1.0039,1.295,0;.0086,-1.1409,0;-.5706,-1.2,.7945;-.5706,-1.2,-.7945; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 32.3060557198 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2791,0;1.0039,1.295,0;.0086,-1.1409,0;-.5706,-1.2,.7945;-.5706,-1.2,-.7945; 0.000000 0.995458 0.000000 2.420000 2.631425 0.000000 2.666968 3.055412 0.985012 0.000000 2.666968 3.055412 0.985012 1.589100 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2791,0;1.0039,1.295,0;.0086,-1.1409,0;-.5706,-1.2,.7945;-.5706,-1.2,-.7945; 180.4917599 9.5415290 9.4958102 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237958810 0.7537 PT81.700S 2024-01-19T14:01:30.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2379588 S2=0.753742 S2-1=0. S2A=0.750011 RMSD=3.882e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00858 1.279068 0. 0 1.003911 1.294989 0. 0 0.00858 -1.140932 0. 0 -0.570597 -1.200037 0.79455 0 -0.570597 -1.200037 -0.79455 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2896,0;1.0042,1.3066,0;.0086,-1.1504,0;-.5708,-1.2102,.794;-.5708,-1.2102,-.794; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 32.1564110193 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2896,0;1.0042,1.3066,0;.0086,-1.1504,0;-.5708,-1.2102,.794;-.5708,-1.2102,-.794; 0.000000 0.995719 0.000000 2.440000 2.651015 0.000000 2.686111 3.073298 0.984729 0.000000 2.686111 3.073298 0.984729 1.587976 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.2896,0;1.0042,1.3066,0;.0086,-1.1504,0;-.5708,-1.2102,.794;-.5708,-1.2102,-.794; 180.5528473 9.3895414 9.3448060 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237973007 0.7537 PT99.700S 2024-01-19T14:01:38.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.237973 S2=0.753703 S2-1=0. S2A=0.750011 RMSD=3.798e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00859 1.289614 0. 0 1.004164 1.306586 0. 0 0.00859 -1.150386 0. 0 -0.570803 -1.210202 0.793988 0 -0.570803 -1.210202 -0.793988 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.3001,0;1.0042,1.3171,0;.0086,-1.1599,0;-.5708,-1.2197,.794;-.5708,-1.2197,-.794; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 32.0089398285 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.3001,0;1.0042,1.3171,0;.0086,-1.1599,0;-.5708,-1.2197,.794;-.5708,-1.2197,-.794; 0.000000 0.995719 0.000000 2.460000 2.669561 0.000000 2.704734 3.089698 0.984729 0.000000 2.704734 3.089698 0.984729 1.587976 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.3001,0;1.0042,1.3171,0;.0086,-1.1599,0;-.5708,-1.2197,.794;-.5708,-1.2197,-.794; 180.5439385 9.2419293 9.1985630 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237962410 0.7537 PT112.700S 2024-01-19T14:01:46.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2379624 S2=0.753665 S2-1=0. S2A=0.750011 RMSD=3.700e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00859 1.30014 0. 0 1.004164 1.317112 0. 0 0.00859 -1.15986 0. 0 -0.570803 -1.219676 0.793988 0 -0.570803 -1.219676 -0.793988 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.3107,0;1.0042,1.3276,0;.0086,-1.1693,0;-.5708,-1.2291,.794;-.5708,-1.2291,-.794; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 31.8637188105 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.3107,0;1.0042,1.3276,0;.0086,-1.1693,0;-.5708,-1.2291,.794;-.5708,-1.2291,-.794; 0.000000 0.995719 0.000000 2.480000 2.688129 0.000000 2.723376 3.106140 0.984729 0.000000 2.723376 3.106140 0.984729 1.587976 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.3107,0;1.0042,1.3276,0;.0086,-1.1693,0;-.5708,-1.2291,.794;-.5708,-1.2291,-.794; 180.5352184 9.0977399 9.0556912 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237940436 0.7536 PT86.200S 2024-01-19T14:01:54.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2379404 S2=0.753628 S2-1=0. S2A=0.750011 RMSD=3.601e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00859 1.310666 0. 0 1.004164 1.327638 0. 0 0.00859 -1.169334 0. 0 -0.570803 -1.22915 0.793988 0 -0.570803 -1.22915 -0.793988 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.3213,0;1.0045,1.3406,0;.0086,-1.1787,0;-.5706,-1.2407,.7936;-.5706,-1.2407,-.7936; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 31.7181931995 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3213,0;1.0045,1.3406,0;.0085,-1.1787,0;-.5706,-1.2407,.7936;-.5706,-1.2407,-.7936; 0.000000 0.996100 0.000000 2.500000 2.709052 0.000000 2.743926 3.126343 0.984404 0.000000 2.743926 3.126343 0.984404 1.587214 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3213,0;1.0045,1.3406,0;.0085,-1.1787,0;-.5706,-1.2407,.7936;-.5706,-1.2407,-.7936; 180.6292103 8.9542078 8.9133181 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237896567 0.7536 PT123.100S 2024-01-19T14:02:03.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2378966 S2=0.75359 S2-1=0. S2A=0.75001 RMSD=3.528e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008545 1.321299 0. 0 1.004457 1.340649 0. 0 0.008545 -1.178701 0. 0 -0.570586 -1.240717 0.793607 0 -0.570586 -1.240717 -0.793607 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0086,1.3318,0;1.0045,1.3512,0;.0086,-1.1882,0;-.5706,-1.2502,.7936;-.5706,-1.2502,-.7936; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 31.5773673143 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3318,0;1.0045,1.3512,0;.0085,-1.1882,0;-.5706,-1.2502,.7936;-.5706,-1.2502,-.7936; 0.000000 0.996100 0.000000 2.520000 2.727662 0.000000 2.762610 3.142877 0.984404 0.000000 2.762610 3.142877 0.984404 1.587214 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3318,0;1.0045,1.3512,0;.0085,-1.1882,0;-.5706,-1.2502,.7936;-.5706,-1.2502,-.7936; 180.6205879 8.8166168 8.7769510 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237856376 0.7536 PT97.800S 2024-01-19T14:02:12.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2378564 S2=0.753554 S2-1=0. S2A=0.75001 RMSD=3.430e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008545 1.331825 0. 0 1.004457 1.351175 0. 0 0.008545 -1.188175 0. 0 -0.570586 -1.250191 0.793607 0 -0.570586 -1.250191 -0.793607 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3424,0;1.0046,1.3643,0;.0085,-1.1975,0;-.5705,-1.2617,.7933;-.5705,-1.2617,-.7933; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 31.4357687617 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3424,0;1.0046,1.3643,0;.0085,-1.1975,0;-.5705,-1.2618,.7933;-.5705,-1.2618,-.7933; 0.000000 0.996356 0.000000 2.540000 2.748696 0.000000 2.783229 3.163281 0.984183 0.000000 2.783229 3.163281 0.984183 1.586548 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3424,0;1.0046,1.3643,0;.0085,-1.1975,0;-.5705,-1.2618,.7933;-.5705,-1.2618,-.7933; 180.7073571 8.6795372 8.6409763 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237793997 0.7535 PT79.800S 2024-01-19T14:02:19.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.237794 S2=0.753517 S2-1=0. S2A=0.75001 RMSD=3.361e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008517 1.34245 0. 0 1.004633 1.364301 0. 0 0.008517 -1.19755 0. 0 -0.570457 -1.261752 0.793274 0 -0.570457 -1.261752 -0.793274 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.353,0;1.0046,1.3748,0;.0085,-1.207,0;-.5705,-1.2712,.7933;-.5705,-1.2712,-.7933; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 31.2991434790 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.353,0;1.0046,1.3748,0;.0085,-1.207,0;-.5705,-1.2712,.7933;-.5705,-1.2712,-.7933; 0.000000 0.996356 0.000000 2.560000 2.767345 0.000000 2.801952 3.179904 0.984183 0.000000 2.801952 3.179904 0.984183 1.586548 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.353,0;1.0046,1.3748,0;.0085,-1.207,0;-.5705,-1.2712,.7933;-.5705,-1.2712,-.7933; 180.6988230 8.5481528 8.5107290 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237739962 0.7535 PT96.700S 2024-01-19T14:02:27.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.23774 S2=0.753483 S2-1=0. S2A=0.75001 RMSD=3.264e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008517 1.352977 0. 0 1.004633 1.374827 0. 0 0.008517 -1.207023 0. 0 -0.570457 -1.271226 0.793274 0 -0.570457 -1.271226 -0.793274 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3636,0;1.0047,1.3882,0;.0085,-1.2164,0;-.5703,-1.283,.793;-.5703,-1.283,-.793; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 31.1616171979 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3636,0;1.0047,1.3882,0;.0085,-1.2164,0;-.5703,-1.283,.793;-.5703,-1.283,-.793; 0.000000 0.996533 0.000000 2.580000 2.788653 0.000000 2.822787 3.200738 0.983975 0.000000 2.822787 3.200738 0.983975 1.585968 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3636,0;1.0047,1.3882,0;.0085,-1.2164,0;-.5703,-1.283,.793;-.5703,-1.283,-.793; 180.7993307 8.4169425 8.3806147 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237664804 0.7534 PT81.100S 2024-01-19T14:02:33.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2376648 S2=0.753448 S2-1=0. S2A=0.75001 RMSD=3.367e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008488 1.363606 0. 0 1.004717 1.388239 0. 0 0.008488 -1.216394 0. 0 -0.570261 -1.282968 0.792984 0 -0.570261 -1.282968 -0.792984 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3742,0;1.0047,1.4007,0;.0085,-1.2258,0;-.5701,-1.2938,.7928;-.5701,-1.2938,-.7928; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 31.0270637824 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3742,0;1.0047,1.4007,0;.0085,-1.2258,0;-.5701,-1.2938,.7928;-.5701,-1.2938,-.7928; 0.000000 0.996607 0.000000 2.600000 2.809083 0.000000 2.842832 3.220113 0.983877 0.000000 2.842832 3.220113 0.983877 1.585686 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3742,0;1.0047,1.4007,0;.0085,-1.2258,0;-.5701,-1.2938,.7928;-.5701,-1.2938,-.7928; 180.8563473 8.2896865 8.2544438 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237589389 0.7534 PT78.500S 2024-01-19T14:02:40.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2375894 S2=0.753414 S2-1=0. S2A=0.750009 RMSD=3.277e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008472 1.374187 0. 0 1.004727 1.400672 0. 0 0.008472 -1.225813 0. 0 -0.570136 -1.293829 0.792843 0 -0.570136 -1.293829 -0.792843 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3848,0;1.0047,1.4132,0;.0085,-1.2352,0;-.57,-1.3047,.7927;-.57,-1.3047,-.7927; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 30.8944666233 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3848,0;1.0047,1.4132,0;.0085,-1.2352,0;-.57,-1.3047,.7927;-.57,-1.3047,-.7927; 0.000000 0.996669 0.000000 2.620000 2.829664 0.000000 2.862897 3.239653 0.983779 0.000000 2.862897 3.239653 0.983779 1.585394 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0085,1.3848,0;1.0047,1.4132,0;.0085,-1.2352,0;-.57,-1.3047,.7927;-.57,-1.3047,-.7927; 180.9170586 8.1652182 8.1310243 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 12 -152.237510296 0.7534 PT88.200S 2024-01-19T14:02:47.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2375103 S2=0.753382 S2-1=0. S2A=0.750009 RMSD=3.180e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008457 1.38476 0. 0 1.004719 1.413243 0. 0 0.008457 -1.23524 0. 0 -0.570013 -1.304698 0.792697 0 -0.570013 -1.304698 -0.792697 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.3953,0;1.0047,1.426,0;.0084,-1.2447,0;-.5699,-1.3156,.7926;-.5699,-1.3156,-.7926; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 30.7636408994 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.3953,0;1.0047,1.426,0;.0084,-1.2447,0;-.5699,-1.3156,.7926;-.5699,-1.3156,-.7926; 0.000000 0.996730 0.000000 2.640000 2.850454 0.000000 2.883033 3.259451 0.983681 0.000000 2.883033 3.259451 0.983681 1.585116 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.3953,0;1.0047,1.426,0;.0084,-1.2447,0;-.5699,-1.3156,.7926;-.5699,-1.3156,-.7926; 180.9817586 8.0433917 8.0102225 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.237426909 0.7534 PT89.700S 2024-01-19T14:02:54.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2374269 S2=0.75335 S2-1=0. S2A=0.750009 RMSD=9.717e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00844 1.395328 0. 0 1.004698 1.426013 0. 0 0.00844 -1.244672 0. 0 -0.569872 -1.315629 0.792558 0 -0.569872 -1.315629 -0.792558 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.4059,0;1.0047,1.439,0;.0084,-1.2541,0;-.5697,-1.3266,.7924;-.5697,-1.3266,-.7924; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 30.6345475060 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.4059,0;1.0047,1.439,0;.0084,-1.2541,0;-.5697,-1.3266,.7924;-.5697,-1.3266,-.7924; 0.000000 0.996787 0.000000 2.660000 2.871460 0.000000 2.903246 3.279520 0.983585 0.000000 2.903246 3.279520 0.983585 1.584840 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.4059,0;1.0047,1.439,0;.0084,-1.2541,0;-.5697,-1.3266,.7924;-.5697,-1.3266,-.7924; 181.0511645 7.9241291 7.8919575 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.237340110 0.7533 PT77.500S 2024-01-19T14:03:00.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2373401 S2=0.75332 S2-1=0. S2A=0.750009 RMSD=9.419e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008424 1.405891 0. 0 1.004661 1.438992 0. 0 0.008424 -1.254109 0. 0 -0.56972 -1.326627 0.79242 0 -0.56972 -1.326627 -0.79242 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.4164,0;1.0046,1.4522,0;.0084,-1.2635,0;-.5696,-1.3377,.7923;-.5696,-1.3377,-.7923; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 30.5071669711 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.4164,0;1.0046,1.4522,0;.0084,-1.2635,0;-.5696,-1.3377,.7923;-.5696,-1.3377,-.7923; 0.000000 0.996840 0.000000 2.680000 2.892677 0.000000 2.923533 3.299856 0.983488 0.000000 2.923533 3.299856 0.983488 1.584568 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.4164,0;1.0046,1.4522,0;.0084,-1.2635,0;-.5696,-1.3377,.7923;-.5696,-1.3377,-.7923; 181.1256855 7.8073621 7.7761633 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.237250579 0.7533 PT159.300S 2024-01-19T14:03:12.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2372506 S2=0.75329 S2-1=0. S2A=0.750009 RMSD=9.128e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008406 1.41645 0. 0 1.004606 1.452176 0. 0 0.008406 -1.26355 0. 0 -0.569554 -1.337691 0.792284 0 -0.569554 -1.337691 -0.792284 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.427,0;1.0045,1.4656,0;.0084,-1.273,0;-.5694,-1.3488,.7922;-.5694,-1.3488,-.7922; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 30.3814612104 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.427,0;1.0045,1.4656,0;.0084,-1.273,0;-.5694,-1.3488,.7922;-.5694,-1.3488,-.7922; 0.000000 0.996891 0.000000 2.700000 2.914103 0.000000 2.943896 3.320457 0.983392 0.000000 2.943896 3.320457 0.983392 1.584300 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.427,0;1.0045,1.4656,0;.0084,-1.273,0;-.5694,-1.3488,.7922;-.5694,-1.3488,-.7922; 181.2053929 7.6930236 7.6627733 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.237158857 0.7533 PT77.400S 2024-01-19T14:03:18.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2371589 S2=0.753262 S2-1=0. S2A=0.750008 RMSD=8.843e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008388 1.427005 0. 0 1.004533 1.465561 0. 0 0.008388 -1.272995 0. 0 -0.569373 -1.348822 0.79215 0 -0.569373 -1.348822 -0.79215 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.4376,0;1.0044,1.4791,0;.0084,-1.2824,0;-.5692,-1.36,.792;-.5692,-1.36,-.792; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 30.2573873271 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.4376,0;1.0044,1.4791,0;.0084,-1.2824,0;-.5692,-1.36,.792;-.5692,-1.36,-.792; 0.000000 0.996937 0.000000 2.720000 2.935727 0.000000 2.964342 3.341321 0.983297 0.000000 2.964342 3.341321 0.983297 1.584038 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0084,1.4376,0;1.0044,1.4791,0;.0084,-1.2824,0;-.5692,-1.36,.792;-.5692,-1.36,-.792; 181.2904210 7.5810458 7.5517212 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.237065366 0.7532 PT79.500S 2024-01-19T14:03:25.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2370654 S2=0.753234 S2-1=0. S2A=0.750008 RMSD=8.566e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00837 1.437557 0. 0 1.004439 1.47914 0. 0 0.00837 -1.282443 0. 0 -0.569177 -1.360026 0.792019 0 -0.569177 -1.360026 -0.792019 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4481,0;1.0043,1.4929,0;.0083,-1.2919,0;-.569,-1.3713,.7919;-.569,-1.3713,-.7919; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 30.1349280912 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4481,0;1.0043,1.4929,0;.0083,-1.2919,0;-.569,-1.3713,.7919;-.569,-1.3713,-.7919; 0.000000 0.996980 0.000000 2.740000 2.957547 0.000000 2.984872 3.362445 0.983203 0.000000 2.984872 3.362445 0.983203 1.583780 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4481,0;1.0043,1.4929,0;.0083,-1.2919,0;-.569,-1.3713,.7919;-.569,-1.3713,-.7919; 181.3813495 7.4713663 7.4429453 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.236970609 0.7532 PT169.600S 2024-01-19T14:03:36.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2369706 S2=0.753208 S2-1=0. S2A=0.750008 RMSD=8.293e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00835 1.448106 0. 0 1.004323 1.492908 0. 0 0.00835 -1.291894 0. 0 -0.568964 -1.371305 0.79189 0 -0.568964 -1.371305 -0.79189 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4587,0;1.0042,1.5069,0;.0083,-1.3014,0;-.5687,-1.3827,.7918;-.5687,-1.3827,-.7918; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 30.0140338201 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4587,0;1.0042,1.5069,0;.0083,-1.3013,0;-.5687,-1.3827,.7918;-.5687,-1.3827,-.7918; 0.000000 0.997020 0.000000 2.760000 2.979553 0.000000 3.005494 3.383831 0.983110 0.000000 3.005494 3.383831 0.983110 1.583526 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4587,0;1.0042,1.5069,0;.0083,-1.3013,0;-.5687,-1.3827,.7918;-.5687,-1.3827,-.7918; 181.4782731 7.3639203 7.3363816 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.236874872 0.7532 PT165.400S 2024-01-19T14:03:47.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2368749 S2=0.753183 S2-1=0. S2A=0.750008 RMSD=8.024e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00833 1.458655 0. 0 1.004184 1.506859 0. 0 0.00833 -1.301345 0. 0 -0.568734 -1.382666 0.791763 0 -0.568734 -1.382666 -0.791763 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4692,0;1.004,1.521,0;.0083,-1.3108,0;-.5685,-1.3941,.7916;-.5685,-1.3941,-.7916; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 29.8946794318 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4692,0;1.004,1.521,0;.0083,-1.3108,0;-.5685,-1.3941,.7916;-.5685,-1.3941,-.7916; 0.000000 0.997057 0.000000 2.780000 3.001741 0.000000 3.026213 3.405478 0.983018 0.000000 3.026213 3.405478 0.983018 1.583276 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4692,0;1.004,1.521,0;.0083,-1.3108,0;-.5685,-1.3941,.7916;-.5685,-1.3941,-.7916; 181.5816979 7.2586478 7.2319710 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.236778515 0.7532 PT81.900S 2024-01-19T14:03:54.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2367785 S2=0.753159 S2-1=0. S2A=0.750008 RMSD=7.759e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008309 1.469203 0. 0 1.00402 1.520988 0. 0 0.008309 -1.310797 0. 0 -0.568485 -1.394114 0.791638 0 -0.568485 -1.394114 -0.791638 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4797,0;1.0038,1.5353,0;.0083,-1.3202,0;-.5682,-1.4057,.7915;-.5682,-1.4057,-.7915; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 29.7768258627 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4798,0;1.0038,1.5353,0;.0083,-1.3202,0;-.5682,-1.4057,.7915;-.5682,-1.4057,-.7915; 0.000000 0.997090 0.000000 2.800000 3.024106 0.000000 3.047037 3.427391 0.982927 0.000000 3.047037 3.427391 0.982927 1.583028 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4798,0;1.0038,1.5353,0;.0083,-1.3202,0;-.5682,-1.4057,.7915;-.5682,-1.4057,-.7915; 181.6921024 7.1554873 7.1296524 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.236681833 0.7531 PT77.800S 2024-01-19T14:04:01.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2366818 S2=0.753136 S2-1=0. S2A=0.750008 RMSD=7.495e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008288 1.479751 0. 0 1.00383 1.535292 0. 0 0.008288 -1.320249 0. 0 -0.568216 -1.405658 0.791514 0 -0.568216 -1.405658 -0.791514 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4903,0;1.0036,1.5498,0;.0083,-1.3297,0;-.5679,-1.4173,.7914;-.5679,-1.4173,-.7914; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 29.6604522711 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4903,0;1.0036,1.5498,0;.0083,-1.3297,0;-.5679,-1.4173,.7914;-.5679,-1.4173,-.7914; 0.000000 0.997122 0.000000 2.820000 3.046642 0.000000 3.067972 3.449568 0.982837 0.000000 3.067972 3.449568 0.982837 1.582782 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0083,1.4903,0;1.0036,1.5498,0;.0083,-1.3297,0;-.5679,-1.4173,.7914;-.5679,-1.4173,-.7914; 181.8101356 7.0543820 7.0293707 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.236585168 0.7531 PT78.300S 2024-01-19T14:04:08.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2365852 S2=0.753114 S2-1=0. S2A=0.750007 RMSD=7.232e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008265 1.490302 0. 0 1.003612 1.549766 0. 0 0.008265 -1.329698 0. 0 -0.567924 -1.417302 0.791391 0 -0.567924 -1.417302 -0.791391 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.5009,0;1.0034,1.5644,0;.0082,-1.3391,0;-.5676,-1.429,.7913;-.5676,-1.429,-.7913; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 29.5455215328 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.5009,0;1.0034,1.5644,0;.0082,-1.3391,0;-.5676,-1.4291,.7913;-.5676,-1.4291,-.7913; 0.000000 0.997150 0.000000 2.840000 3.069346 0.000000 3.089024 3.472011 0.982747 0.000000 3.089024 3.472011 0.982747 1.582538 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.5009,0;1.0034,1.5644,0;.0082,-1.3391,0;-.5676,-1.4291,.7913;-.5676,-1.4291,-.7913; 181.9361809 6.9552762 6.9310705 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.236488770 0.7531 PT117.200S 2024-01-19T14:04:18.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2364888 S2=0.753093 S2-1=0. S2A=0.750007 RMSD=6.969e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008241 1.500856 0. 0 1.003364 1.564408 0. 0 0.008241 -1.339144 0. 0 -0.567608 -1.429052 0.791269 0 -0.567608 -1.429052 -0.791269 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.5114,0;1.0031,1.5792,0;.0082,-1.3486,0;-.5673,-1.4409,.7912;-.5673,-1.4409,-.7912; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 29.4320099948 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.5114,0;1.0031,1.5792,0;.0082,-1.3486,0;-.5673,-1.4409,.7911;-.5673,-1.4409,-.7911; 0.000000 0.997176 0.000000 2.860000 3.092213 0.000000 3.110196 3.494721 0.982659 0.000000 3.110196 3.494721 0.982659 1.582294 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.5114,0;1.0031,1.5792,0;.0082,-1.3486,0;-.5673,-1.4409,.7911;-.5673,-1.4409,-.7911; 182.0708202 6.8581176 6.8347002 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.236392958 0.7531 PT175.800S 2024-01-19T14:04:31.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.236393 S2=0.753073 S2-1=0. S2A=0.750007 RMSD=6.894e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008216 1.511413 0. 0 1.003084 1.579214 0. 0 0.008216 -1.348587 0. 0 -0.567267 -1.440912 0.791147 0 -0.567267 -1.440912 -0.791147 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.522,0;1.0028,1.5942,0;.0082,-1.358,0;-.5669,-1.4529,.791;-.5669,-1.4529,-.791; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 29.3198842739 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.522,0;1.0028,1.5942,0;.0082,-1.358,0;-.5669,-1.4529,.791;-.5669,-1.4529,-.791; 0.000000 0.997200 0.000000 2.880000 3.115244 0.000000 3.131492 3.517702 0.982570 0.000000 3.131492 3.517702 0.982570 1.582052 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.522,0;1.0028,1.5942,0;.0082,-1.358,0;-.5669,-1.4529,.791;-.5669,-1.4529,-.791; 182.2145406 6.7628530 6.7402080 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.236297884 0.7531 PT107.900S 2024-01-19T14:04:39.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2362979 S2=0.753054 S2-1=0. S2A=0.750007 RMSD=6.614e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008189 1.521974 0. 0 1.002771 1.594185 0. 0 0.008189 -1.358026 0. 0 -0.566897 -1.452887 0.791026 0 -0.566897 -1.452887 -0.791026 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.5325,0;1.0024,1.6093,0;.0082,-1.3675,0;-.5665,-1.465,.7909;-.5665,-1.465,-.7909; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 29.2091098947 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.5325,0;1.0024,1.6093,0;.0082,-1.3675,0;-.5665,-1.465,.7909;-.5665,-1.465,-.7909; 0.000000 0.997221 0.000000 2.900000 3.138434 0.000000 3.152918 3.540954 0.982484 0.000000 3.152918 3.540954 0.982484 1.581812 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0082,1.5325,0;1.0024,1.6093,0;.0082,-1.3675,0;-.5665,-1.465,.7909;-.5665,-1.465,-.7909; 182.3677052 6.6694332 6.6475453 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.236203736 0.7530 PT90.500S 2024-01-19T14:04:47.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2362037 S2=0.753036 S2-1=0. S2A=0.750007 RMSD=6.342e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008161 1.53254 0. 0 1.002422 1.609319 0. 0 0.008161 -1.36746 0. 0 -0.566498 -1.46498 0.790906 0 -0.566498 -1.46498 -0.790906 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0081,1.5431,0;1.002,1.6246,0;.0081,-1.3769,0;-.5661,-1.4772,.7908;-.5661,-1.4772,-.7908; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 29.0996692567 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0081,1.5431,0;1.002,1.6246,0;.0081,-1.3769,0;-.5661,-1.4772,.7908;-.5661,-1.4772,-.7908; 0.000000 0.997240 0.000000 2.920000 3.161785 0.000000 3.174472 3.564478 0.982399 0.000000 3.174472 3.564478 0.982399 1.581574 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0081,1.5431,0;1.002,1.6246,0;.0081,-1.3769,0;-.5661,-1.4772,.7908;-.5661,-1.4772,-.7908; 182.5309749 6.5778116 6.5566663 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.236110714 0.7530 PT79.100S 2024-01-19T14:04:54.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2361107 S2=0.753018 S2-1=0. S2A=0.750007 RMSD=6.076e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008131 1.54311 0. 0 1.002035 1.624616 0. 0 0.008131 -1.37689 0. 0 -0.566067 -1.477192 0.790787 0 -0.566067 -1.477192 -0.790787 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0081,1.5537,0;1.0016,1.6401,0;.0081,-1.3863,0;-.5656,-1.4895,.7907;-.5656,-1.4895,-.7907; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 28.9915342274 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0081,1.5537,0;1.0016,1.6401,0;.0081,-1.3863,0;-.5656,-1.4895,.7907;-.5656,-1.4895,-.7907; 0.000000 0.997257 0.000000 2.940000 3.185294 0.000000 3.196158 3.588275 0.982315 0.000000 3.196158 3.588275 0.982315 1.581336 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0081,1.5537,0;1.0016,1.6401,0;.0081,-1.3863,0;-.5656,-1.4895,.7907;-.5656,-1.4895,-.7907; 182.7049516 6.4879417 6.4675247 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.236018972 0.7530 PT76.600S 2024-01-19T14:05:00.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.236019 S2=0.753002 S2-1=0. S2A=0.750007 RMSD=5.815e-09 PG=CS [SG(H1O2),X(H2)] 0 0.0081 1.553686 0. 0 1.001608 1.640077 0. 0 0.0081 -1.386314 0. 0 -0.565603 -1.489525 0.790668 0 -0.565603 -1.489525 -0.790668 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0081,1.5643,0;1.0011,1.6557,0;.0081,-1.3957,0;-.5651,-1.502,.7905;-.5651,-1.502,-.7905; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 28.8846953284 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0081,1.5643,0;1.0011,1.6557,0;.0081,-1.3957,0;-.5651,-1.502,.7905;-.5651,-1.502,-.7905; 0.000000 0.997272 0.000000 2.960000 3.208966 0.000000 3.217974 3.612346 0.982231 0.000000 3.217974 3.612346 0.982231 1.581098 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0081,1.5643,0;1.0011,1.6557,0;.0081,-1.3957,0;-.5651,-1.502,.7905;-.5651,-1.502,-.7905; 182.8905714 6.3997795 6.3800778 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.235928685 0.7530 PT109.400S 2024-01-19T14:05:08.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2359287 S2=0.752987 S2-1=0. S2A=0.750007 RMSD=5.560e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008067 1.564266 0. 0 1.001138 1.655704 0. 0 0.008067 -1.395734 0. 0 -0.565102 -1.50198 0.790549 0 -0.565102 -1.50198 -0.790549 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.5749,0;1.0006,1.6715,0;.008,-1.4051,0;-.5646,-1.5146,.7904;-.5646,-1.5146,-.7904; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 28.7791048153 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.5749,0;1.0006,1.6715,0;.008,-1.4051,0;-.5646,-1.5146,.7904;-.5646,-1.5146,-.7904; 0.000000 0.997284 0.000000 2.980000 3.232803 0.000000 3.239922 3.636697 0.982150 0.000000 3.239922 3.636697 0.982150 1.580864 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.5749,0;1.0006,1.6715,0;.008,-1.4051,0;-.5646,-1.5146,.7904;-.5646,-1.5146,-.7904; 183.0879612 6.3132803 6.2942819 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.235839738 0.7530 PT79.400S 2024-01-19T14:05:16.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2358397 S2=0.752972 S2-1=0. S2A=0.750007 RMSD=5.309e-09 PG=CS [SG(H1O2),X(H2)] 0 0.008032 1.574851 0. 0 1.000622 1.671502 0. 0 0.008032 -1.405149 0. 0 -0.564563 -1.514558 0.790432 0 -0.564563 -1.514558 -0.790432 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.5854,0;1.0001,1.6875,0;.008,-1.4146,0;-.564,-1.5273,.7903;-.564,-1.5273,-.7903; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 28.6747590588 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.5854,0;1.0001,1.6875,0;.008,-1.4146,0;-.564,-1.5273,.7903;-.564,-1.5273,-.7903; 0.000000 0.997296 0.000000 3.000000 3.256809 0.000000 3.262001 3.661329 0.982068 0.000000 3.262001 3.661329 0.982068 1.580628 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.5854,0;1.0001,1.6875,0;.008,-1.4146,0;-.564,-1.5273,.7903;-.564,-1.5273,-.7903; 183.2983000 6.2284036 6.2100961 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.235752362 0.7530 PT100.400S 2024-01-19T14:05:26.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2357524 S2=0.752958 S2-1=0. S2A=0.750006 RMSD=5.061e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007994 1.58544 0. 0 1.000057 1.687474 0. 0 0.007994 -1.41456 0. 0 -0.563985 -1.527259 0.790314 0 -0.563985 -1.527259 -0.790314 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.596,0;.9994,1.7036,0;.008,-1.424,0;-.5634,-1.5401,.7902;-.5634,-1.5401,-.7902; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 28.5716195181 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.596,0;.9994,1.7036,0;.008,-1.424,0;-.5634,-1.5401,.7902;-.5634,-1.5401,-.7902; 0.000000 0.997306 0.000000 3.020000 3.280987 0.000000 3.284213 3.686248 0.981988 0.000000 3.284213 3.686248 0.981988 1.580396 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.008,1.596,0;.9994,1.7036,0;.008,-1.424,0;-.5634,-1.5401,.7902;-.5634,-1.5401,-.7902; 183.5220306 6.1451068 6.1274799 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.235666454 0.7529 PT167.600S 2024-01-19T14:05:37.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2356665 S2=0.752945 S2-1=0. S2A=0.750006 RMSD=4.819e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007955 1.596034 0. 0 0.99944 1.703626 0. 0 0.007955 -1.423966 0. 0 -0.563363 -1.540084 0.790198 0 -0.563363 -1.540084 -0.790198 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0079,1.6066,0;.9988,1.72,0;.0079,-1.4334,0;-.5627,-1.553,.7901;-.5627,-1.553,-.7901; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 28.4696695390 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0079,1.6066,0;.9988,1.72,0;.0079,-1.4334,0;-.5627,-1.553,.7901;-.5627,-1.553,-.7901; 0.000000 0.997314 0.000000 3.040000 3.305345 0.000000 3.306555 3.711457 0.981909 0.000000 3.306555 3.711457 0.981909 1.580164 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0079,1.6066,0;.9988,1.72,0;.0079,-1.4334,0;-.5627,-1.553,.7901;-.5627,-1.553,-.7901; 183.7601449 6.0633510 6.0463940 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.235582120 0.7529 PT87.100S 2024-01-19T14:05:44.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2355821 S2=0.752933 S2-1=0. S2A=0.750006 RMSD=4.583e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007914 1.606631 0. 0 0.998767 1.719965 0. 0 0.007914 -1.433369 0. 0 -0.562697 -1.553033 0.790082 0 -0.562697 -1.553033 -0.790082 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0079,1.6172,0;.998,1.7365,0;.0079,-1.4428,0;-.562,-1.5661,.79;-.562,-1.5661,-.79; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 28.3688899477 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0079,1.6172,0;.998,1.7365,0;.0079,-1.4428,0;-.562,-1.5661,.79;-.562,-1.5661,-.79; 0.000000 0.997319 0.000000 3.060000 3.329888 0.000000 3.329027 3.736963 0.981832 0.000000 3.329027 3.736963 0.981832 1.579934 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0079,1.6172,0;.998,1.7365,0;.0079,-1.4428,0;-.562,-1.5661,.79;-.562,-1.5661,-.79; 184.0136550 5.9830970 5.9668006 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.235499400 0.7529 PT75.700S 2024-01-19T14:05:51.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2354994 S2=0.752921 S2-1=0. S2A=0.750006 RMSD=4.357e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007871 1.617232 0. 0 0.998033 1.736498 0. 0 0.007871 -1.442768 0. 0 -0.561983 -1.566106 0.789967 0 -0.561983 -1.566106 -0.789967 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0078,1.6278,0;.9972,1.7532,0;.0078,-1.4522,0;-.5612,-1.5793,.7899;-.5612,-1.5793,-.7899; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 28.2692495680 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0078,1.6278,0;.9972,1.7532,0;.0078,-1.4522,0;-.5612,-1.5793,.7899;-.5612,-1.5793,-.7899; 0.000000 0.997325 0.000000 3.080000 3.354623 0.000000 3.351630 3.762771 0.981755 0.000000 3.351630 3.762771 0.981755 1.579706 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0078,1.6278,0;.9972,1.7532,0;.0078,-1.4522,0;-.5612,-1.5793,.7899;-.5612,-1.5793,-.7899; 184.2832920 5.9043070 5.8886623 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.235418244 0.7529 PT113.500S 2024-01-19T14:06:00.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2354182 S2=0.75291 S2-1=0. S2A=0.750006 RMSD=4.145e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007825 1.627836 0. 0 0.997235 1.753232 0. 0 0.007825 -1.452164 0. 0 -0.561219 -1.579304 0.789853 0 -0.561219 -1.579304 -0.789853 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0078,1.6384,0;.9964,1.7702,0;.0078,-1.4616,0;-.5604,-1.5926,.7897;-.5604,-1.5926,-.7897; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 28.1707357164 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0078,1.6384,0;.9964,1.7702,0;.0078,-1.4616,0;-.5604,-1.5926,.7897;-.5604,-1.5926,-.7897; 0.000000 0.997328 0.000000 3.100000 3.379559 0.000000 3.374363 3.788887 0.981680 0.000000 3.374363 3.788887 0.981680 1.579480 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0078,1.6384,0;.9964,1.7702,0;.0078,-1.4616,0;-.5604,-1.5926,.7897;-.5604,-1.5926,-.7897; 184.5704178 5.8269441 5.8119432 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.235338755 0.7529 PT84.100S 2024-01-19T14:06:07.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2353388 S2=0.7529 S2-1=0. S2A=0.750006 RMSD=3.949e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007777 1.638442 0. 0 0.996366 1.770177 0. 0 0.007777 -1.461558 0. 0 -0.560402 -1.592627 0.78974 0 -0.560402 -1.592627 -0.78974 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0077,1.649,0;.9954,1.7873,0;.0077,-1.4709,0;-.5595,-1.6061,.7896;-.5595,-1.6061,-.7896; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 28.0733324507 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0077,1.6491,0;.9954,1.7873,0;.0077,-1.4709,0;-.5595,-1.6061,.7896;-.5595,-1.6061,-.7896; 0.000000 0.997329 0.000000 3.120000 3.404701 0.000000 3.397224 3.815317 0.981605 0.000000 3.397224 3.815317 0.981605 1.579254 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0077,1.6491,0;.9954,1.7873,0;.0077,-1.4709,0;-.5595,-1.6061,.7896;-.5595,-1.6061,-.7896; 184.8762360 5.7509737 5.7366090 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.235260995 0.7529 PT82.200S 2024-01-19T14:06:14.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.235261 S2=0.75289 S2-1=0. S2A=0.750006 RMSD=3.775e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007727 1.649051 0. 0 0.995422 1.78734 0. 0 0.007727 -1.470949 0. 0 -0.559529 -1.606074 0.789627 0 -0.559529 -1.606074 -0.789627 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0077,1.6597,0;.9944,1.8047,0;.0077,-1.4803,0;-.5586,-1.6197,.7895;-.5586,-1.6197,-.7895; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 27.9770037945 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0077,1.6597,0;.9944,1.8047,0;.0077,-1.4803,0;-.5586,-1.6196,.7895;-.5586,-1.6196,-.7895; 0.000000 0.997329 0.000000 3.140000 3.430059 0.000000 3.420213 3.842068 0.981532 0.000000 3.420213 3.842068 0.981532 1.579032 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0077,1.6597,0;.9944,1.8047,0;.0077,-1.4803,0;-.5586,-1.6196,.7895;-.5586,-1.6196,-.7895; 185.2015917 5.6763604 5.6626254 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.235184829 0.7529 PT108.500S 2024-01-19T14:06:23.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2351848 S2=0.752881 S2-1=0. S2A=0.750006 RMSD=3.625e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007675 1.65966 0. 0 0.994397 1.80473 0. 0 0.007675 -1.48034 0. 0 -0.558597 -1.619647 0.789516 0 -0.558597 -1.619647 -0.789516 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0076,1.6703,0;.9933,1.8224,0;.0076,-1.4897,0;-.5576,-1.6333,.7894;-.5576,-1.6333,-.7894; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 27.8817335542 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0076,1.6703,0;.9933,1.8224,0;.0076,-1.4897,0;-.5576,-1.6333,.7894;-.5576,-1.6333,-.7894; 0.000000 0.997329 0.000000 3.160000 3.455639 0.000000 3.443329 3.869145 0.981461 0.000000 3.443329 3.869145 0.981461 1.578812 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0076,1.6703,0;.9933,1.8224,0;.0076,-1.4897,0;-.5576,-1.6333,.7894;-.5576,-1.6333,-.7894; 185.5478419 5.6030713 5.5899598 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.235110290 0.7529 PT109.300S 2024-01-19T14:06:34.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2351103 S2=0.752872 S2-1=0. S2A=0.750006 RMSD=3.500e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00762 1.670271 0. 0 0.993285 1.822356 0. 0 0.00762 -1.489729 0. 0 -0.557604 -1.633344 0.789406 0 -0.557604 -1.633344 -0.789406 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0076,1.6809,0;.9921,1.8402,0;.0076,-1.4991,0;-.5565,-1.6472,.7893;-.5565,-1.6472,-.7893; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 27.7875173038 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0076,1.6809,0;.9921,1.8402,0;.0076,-1.4991,0;-.5565,-1.6472,.7893;-.5565,-1.6472,-.7893; 0.000000 0.997327 0.000000 3.180000 3.481449 0.000000 3.466571 3.896553 0.981390 0.000000 3.466571 3.896553 0.981390 1.578594 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0076,1.6809,0;.9921,1.8402,0;.0076,-1.4991,0;-.5565,-1.6472,.7893;-.5565,-1.6472,-.7893; 185.9167903 5.5310741 5.5185810 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.235037467 0.7529 PT75.800S 2024-01-19T14:06:41.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2350375 S2=0.752864 S2-1=0. S2A=0.750006 RMSD=3.401e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007563 1.680882 0. 0 0.992078 1.840226 0. 0 0.007563 -1.499118 0. 0 -0.556545 -1.647166 0.789297 0 -0.556545 -1.647166 -0.789297 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0075,1.6915,0;.9908,1.8583,0;.0075,-1.5085,0;-.5554,-1.6611,.7892;-.5554,-1.6611,-.7892; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 27.6943208131 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0075,1.6915,0;.9908,1.8583,0;.0075,-1.5085,0;-.5554,-1.6611,.7892;-.5554,-1.6611,-.7892; 0.000000 0.997324 0.000000 3.200000 3.507495 0.000000 3.489936 3.924297 0.981320 0.000000 3.489936 3.924297 0.981320 1.578378 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0075,1.6915,0;.9908,1.8583,0;.0075,-1.5085,0;-.5554,-1.6611,.7892;-.5554,-1.6611,-.7892; 186.3093313 5.4603386 5.4484586 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234966220 0.7529 PT90.100S 2024-01-19T14:06:48.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2349662 S2=0.752857 S2-1=0. S2A=0.750006 RMSD=3.329e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007504 1.691492 0. 0 0.990771 1.858346 0. 0 0.007504 -1.508508 0. 0 -0.555419 -1.661112 0.789189 0 -0.555419 -1.661112 -0.789189 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0074,1.7021,0;.9894,1.8767,0;.0074,-1.5179,0;-.5542,-1.6752,.7891;-.5542,-1.6752,-.7891; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 27.6021308896 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0074,1.7021,0;.9894,1.8767,0;.0074,-1.5179,0;-.5542,-1.6752,.7891;-.5542,-1.6752,-.7891; 0.000000 0.997320 0.000000 3.220000 3.533783 0.000000 3.513427 3.952384 0.981252 0.000000 3.513427 3.952384 0.981252 1.578164 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0074,1.7021,0;.9894,1.8767,0;.0074,-1.5179,0;-.5542,-1.6752,.7891;-.5542,-1.6752,-.7891; 186.7273264 5.3908332 5.3795621 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234896536 0.7528 PT96.200S 2024-01-19T14:06:55.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2348965 S2=0.75285 S2-1=0. S2A=0.750006 RMSD=3.282e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007443 1.702102 0. 0 0.989356 1.876726 0. 0 0.007443 -1.517898 0. 0 -0.554221 -1.675183 0.789082 0 -0.554221 -1.675183 -0.789082 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0074,1.7127,0;.9878,1.8954,0;.0074,-1.5273,0;-.553,-1.6894,.789;-.553,-1.6894,-.789; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 27.5109346618 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0074,1.7127,0;.9878,1.8954,0;.0074,-1.5273,0;-.5529,-1.6894,.789;-.5529,-1.6894,-.789; 0.000000 0.997315 0.000000 3.240000 3.560320 0.000000 3.537041 3.980816 0.981184 0.000000 3.537041 3.980816 0.981184 1.577954 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0074,1.7127,0;.9878,1.8954,0;.0074,-1.5273,0;-.5529,-1.6894,.789;-.5529,-1.6894,-.789; 187.1724078 5.3225293 5.3118637 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234828365 0.7528 PT95S 2024-01-19T14:07:03.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2348284 S2=0.752843 S2-1=0. S2A=0.750006 RMSD=3.259e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007379 1.712711 0. 0 0.987824 1.895372 0. 0 0.007379 -1.527289 0. 0 -0.552947 -1.689378 0.788977 0 -0.552947 -1.689378 -0.788977 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0073,1.7233,0;.9862,1.9143,0;.0073,-1.5367,0;-.5516,-1.7037,.7889;-.5516,-1.7037,-.7889; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 27.4207072827 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0073,1.7233,0;.9862,1.9143,0;.0073,-1.5367,0;-.5516,-1.7037,.7889;-.5516,-1.7037,-.7889; 0.000000 0.997308 0.000000 3.260000 3.587111 0.000000 3.560779 4.009599 0.981119 0.000000 3.560779 4.009599 0.981119 1.577746 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0073,1.7233,0;.9862,1.9143,0;.0073,-1.5367,0;-.5516,-1.7037,.7889;-.5516,-1.7037,-.7889; 187.6462709 5.2553980 5.2453347 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234761649 0.7528 PT84.200S 2024-01-19T14:07:09.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2347616 S2=0.752837 S2-1=0. S2A=0.750006 RMSD=3.259e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007314 1.723319 0. 0 0.986167 1.914292 0. 0 0.007314 -1.536681 0. 0 -0.551595 -1.703698 0.788873 0 -0.551595 -1.703698 -0.788873 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0073,1.7339,0;.9844,1.9335,0;.0073,-1.5461,0;-.5502,-1.7182,.7888;-.5502,-1.7182,-.7888; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 27.3314441978 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0072,1.7339,0;.9844,1.9335,0;.0072,-1.5461,0;-.5502,-1.7181,.7888;-.5502,-1.7181,-.7888; 0.000000 0.997302 0.000000 3.280000 3.614165 0.000000 3.584640 4.038741 0.981053 0.000000 3.584640 4.038741 0.981053 1.577540 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0072,1.7339,0;.9844,1.9335,0;.0072,-1.5461,0;-.5502,-1.7181,.7888;-.5502,-1.7181,-.7888; 188.1512695 5.1894108 5.1799474 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234696369 0.7528 PT78S 2024-01-19T14:07:16.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2346964 S2=0.752831 S2-1=0. S2A=0.750006 RMSD=3.280e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007246 1.733925 0. 0 0.984376 1.933495 0. 0 0.007246 -1.546075 0. 0 -0.550158 -1.718145 0.78877 0 -0.550158 -1.718145 -0.78877 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0072,1.7445,0;.9824,1.953,0;.0072,-1.5555,0;-.5486,-1.7327,.7887;-.5486,-1.7327,-.7887; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 27.2431159044 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0072,1.7445,0;.9824,1.953,0;.0072,-1.5555,0;-.5486,-1.7327,.7887;-.5486,-1.7327,-.7887; 0.000000 0.997293 0.000000 3.300000 3.641485 0.000000 3.608625 4.068244 0.980990 0.000000 3.608625 4.068244 0.980990 1.577336 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0072,1.7445,0;.9824,1.953,0;.0072,-1.5555,0;-.5486,-1.7327,.7887;-.5486,-1.7327,-.7887; 188.6890381 5.1245413 5.1156756 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234632433 0.7528 PT89.500S 2024-01-19T14:07:23.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2346324 S2=0.752825 S2-1=0. S2A=0.750006 RMSD=3.322e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007177 1.744528 0. 0 0.982441 1.952985 0. 0 0.007177 -1.555472 0. 0 -0.548635 -1.73272 0.788668 0 -0.548635 -1.73272 -0.788668 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0071,1.7551,0;.9804,1.9728,0;.0071,-1.5649,0;-.547,-1.7474,.7886;-.547,-1.7474,-.7886; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 27.1557176733 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0071,1.7551,0;.9804,1.9728,0;.0071,-1.5649,0;-.547,-1.7474,.7886;-.547,-1.7474,-.7886; 0.000000 0.997286 0.000000 3.320000 3.669076 0.000000 3.632736 4.098115 0.980926 0.000000 3.632736 4.098115 0.980926 1.577134 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0071,1.7551,0;.9804,1.9728,0;.0071,-1.5649,0;-.547,-1.7474,.7886;-.547,-1.7474,-.7886; 189.2621255 5.0607628 5.0524933 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234569818 0.7528 PT85S 2024-01-19T14:07:30.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2345698 S2=0.75282 S2-1=0. S2A=0.750006 RMSD=3.383e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007105 1.75513 0. 0 0.980353 1.972771 0. 0 0.007105 -1.56487 0. 0 -0.547018 -1.747423 0.788567 0 -0.547018 -1.747423 -0.788567 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.007,1.7657,0;.9781,1.9929,0;.007,-1.5743,0;-.5453,-1.7623,.7885;-.5453,-1.7623,-.7885; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 27.0692271640 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.007,1.7657,0;.9781,1.9929,0;.007,-1.5743,0;-.5453,-1.7623,.7885;-.5453,-1.7623,-.7885; 0.000000 0.997276 0.000000 3.340000 3.696943 0.000000 3.656970 4.128356 0.980864 0.000000 3.656970 4.128356 0.980864 1.576936 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.007,1.7657,0;.9781,1.9929,0;.007,-1.5743,0;-.5453,-1.7623,.7885;-.5453,-1.7623,-.7885; 189.8726838 4.9980500 4.9903762 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234508459 0.7528 PT76.700S 2024-01-19T14:07:36.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2345085 S2=0.752815 S2-1=0. S2A=0.750006 RMSD=3.462e-09 PG=CS [SG(H1O2),X(H2)] 0 0.007032 1.765728 0. 0 0.978099 1.992858 0. 0 0.007032 -1.574272 0. 0 -0.545304 -1.762256 0.788468 0 -0.545304 -1.762256 -0.788468 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.007,1.7763,0;.9757,2.0133,0;.007,-1.5837,0;-.5435,-1.7772,.7884;-.5435,-1.7772,-.7884; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 26.9836278301 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.007,1.7763,0;.9757,2.0133,0;.007,-1.5837,0;-.5435,-1.7772,.7884;-.5435,-1.7772,-.7884; 0.000000 0.997266 0.000000 3.360000 3.725090 0.000000 3.681331 4.158972 0.980804 0.000000 3.681331 4.158972 0.980804 1.576740 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.007,1.7763,0;.9757,2.0133,0;.007,-1.5837,0;-.5435,-1.7772,.7884;-.5435,-1.7772,-.7884; 190.5232889 4.9363779 4.9292991 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234448301 0.7528 PT86.300S 2024-01-19T14:07:43.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2344483 S2=0.752811 S2-1=0. S2A=0.750005 RMSD=3.560e-09 PG=CS [SG(H1O2),X(H2)] 0 0.006957 1.776324 0. 0 0.97567 2.013252 0. 0 0.006957 -1.583676 0. 0 -0.543487 -1.777221 0.78837 0 -0.543487 -1.777221 -0.78837 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0069,1.7869,0;.973,2.034,0;.0069,-1.5931,0;-.5416,-1.7923,.7883;-.5416,-1.7923,-.7883; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 26.8989059640 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0069,1.7869,0;.9731,2.034,0;.0069,-1.5931,0;-.5416,-1.7923,.7883;-.5416,-1.7923,-.7883; 0.000000 0.997255 0.000000 3.380000 3.753518 0.000000 3.705821 4.189967 0.980744 0.000000 3.705821 4.189967 0.980744 1.576548 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0069,1.7869,0;.9731,2.034,0;.0069,-1.5931,0;-.5416,-1.7923,.7883;-.5416,-1.7923,-.7883; 191.2166059 4.8757225 4.8692391 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234389315 0.7528 PT79.600S 2024-01-19T14:07:50.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2343893 S2=0.752807 S2-1=0. S2A=0.750005 RMSD=3.676e-09 PG=CS [SG(H1O2),X(H2)] 0 0.006879 1.786918 0. 0 0.973052 2.033956 0. 0 0.006879 -1.593082 0. 0 -0.541562 -1.79232 0.788274 0 -0.541562 -1.79232 -0.788274 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0068,1.7975,0;.9702,2.055,0;.0068,-1.6025,0;-.5395,-1.8075,.7882;-.5395,-1.8075,-.7882; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 26.8150550461 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0068,1.7975,0;.9702,2.055,0;.0068,-1.6025,0;-.5395,-1.8076,.7882;-.5395,-1.8076,-.7882; 0.000000 0.997245 0.000000 3.400000 3.782232 0.000000 3.730438 4.221342 0.980685 0.000000 3.730438 4.221342 0.980685 1.576358 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0068,1.7975,0;.9702,2.055,0;.0068,-1.6025,0;-.5395,-1.8076,.7882;-.5395,-1.8076,-.7882; 191.9556967 4.8160611 4.8101735 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234331515 0.7528 PT93.400S 2024-01-19T14:07:57.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2343315 S2=0.752803 S2-1=0. S2A=0.750005 RMSD=3.809e-09 PG=CS [SG(H1O2),X(H2)] 0 0.0068 1.797508 0. 0 0.970235 2.054976 0. 0 0.0068 -1.602492 0. 0 -0.539521 -1.807554 0.788179 0 -0.539521 -1.807554 -0.788179 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0067,1.8081,0;.9672,2.0763,0;.0067,-1.6119,0;-.5374,-1.8229,.7881;-.5374,-1.8229,-.7881; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 26.7320647627 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0067,1.8081,0;.9672,2.0763,0;.0067,-1.6119,0;-.5374,-1.8229,.7881;-.5374,-1.8229,-.7881; 0.000000 0.997231 0.000000 3.420000 3.811230 0.000000 3.755184 4.253098 0.980627 0.000000 3.755184 4.253098 0.980627 1.576168 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0067,1.8081,0;.9672,2.0763,0;.0067,-1.6119,0;-.5374,-1.8229,.7881;-.5374,-1.8229,-.7881; 192.7436478 4.7573718 4.7520806 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234274962 0.7528 PT106.100S 2024-01-19T14:08:05.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.234275 S2=0.752799 S2-1=0. S2A=0.750005 RMSD=3.958e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00672 1.808096 0. 0 0.967204 2.076313 0. 0 0.00672 -1.611904 0. 0 -0.537361 -1.822924 0.788084 0 -0.537361 -1.822924 -0.788084 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0066,1.8187,0;.9639,2.098,0;.0066,-1.6213,0;-.5351,-1.8384,.788;-.5351,-1.8384,-.788; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 26.6499101776 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0066,1.8187,0;.9639,2.098,0;.0066,-1.6213,0;-.5351,-1.8384,.788;-.5351,-1.8384,-.788; 0.000000 0.997219 0.000000 3.440000 3.840516 0.000000 3.780061 4.285238 0.980570 0.000000 3.780061 4.285238 0.980570 1.575982 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0066,1.8187,0;.9639,2.098,0;.0066,-1.6213,0;-.5351,-1.8384,.788;-.5351,-1.8384,-.788; 193.5833975 4.6996322 4.6949389 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234219474 0.7528 PT83.900S 2024-01-19T14:08:12.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2342195 S2=0.752795 S2-1=0. S2A=0.750005 RMSD=4.119e-09 PG=CS [SG(H1O2),X(H2)] 0 0.006637 1.818681 0. 0 0.963947 2.097971 0. 0 0.006637 -1.621319 0. 0 -0.535073 -1.838433 0.787991 0 -0.535073 -1.838433 -0.787991 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0066,1.8293,0;.9605,2.1199,0;.0066,-1.6307,0;-.5326,-1.8541,.7879;-.5326,-1.8541,-.7879; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 26.5685921181 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0066,1.8293,0;.9604,2.12,0;.0066,-1.6307,0;-.5326,-1.8541,.7879;-.5326,-1.8541,-.7879; 0.000000 0.997205 0.000000 3.460000 3.870088 0.000000 3.805070 4.317762 0.980514 0.000000 3.805070 4.317762 0.980514 1.575798 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0066,1.8293,0;.9604,2.12,0;.0066,-1.6307,0;-.5326,-1.8541,.7879;-.5326,-1.8541,-.7879; 194.4787255 4.6428221 4.6387283 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234165160 0.7528 PT76.100S 2024-01-19T14:08:18.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2341652 S2=0.752792 S2-1=0. S2A=0.750005 RMSD=4.292e-09 PG=CS [SG(H1O2),X(H2)] 0 0.006553 1.829263 0. 0 0.960449 2.119951 0. 0 0.006553 -1.630737 0. 0 -0.53265 -1.854082 0.787899 0 -0.53265 -1.854082 -0.787899 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0065,1.8398,0;.9567,2.1423,0;.0065,-1.6402,0;-.5301,-1.8699,.7878;-.5301,-1.8699,-.7878; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 26.4880800668 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0065,1.8398,0;.9567,2.1423,0;.0065,-1.6402,0;-.5301,-1.8699,.7878;-.5301,-1.8699,-.7878; 0.000000 0.997191 0.000000 3.480000 3.899946 0.000000 3.830213 4.350672 0.980459 0.000000 3.830213 4.350672 0.980459 1.575616 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0065,1.8398,0;.9567,2.1423,0;.0065,-1.6402,0;-.5301,-1.8699,.7878;-.5301,-1.8699,-.7878; 195.4329057 4.5869204 4.5834278 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234111866 0.7528 PT76.600S 2024-01-19T14:08:25.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2341119 S2=0.752789 S2-1=0. S2A=0.750005 RMSD=4.473e-09 PG=CS [SG(H1O2),X(H2)] 0 0.006467 1.839843 0. 0 0.956697 2.142255 0. 0 0.006467 -1.640157 0. 0 -0.530086 -1.869874 0.787808 0 -0.530086 -1.869874 -0.787808 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0064,1.8504,0;.9527,2.1649,0;.0064,-1.6496,0;-.5274,-1.8858,.7877;-.5274,-1.8858,-.7877; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 26.4083841881 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0064,1.8504,0;.9527,2.1649,0;.0064,-1.6496,0;-.5274,-1.8858,.7877;-.5274,-1.8858,-.7877; 0.000000 0.997177 0.000000 3.500000 3.930089 0.000000 3.855490 4.383965 0.980405 0.000000 3.855490 4.383965 0.980405 1.575436 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0064,1.8504,0;.9527,2.1649,0;.0064,-1.6496,0;-.5274,-1.8858,.7877;-.5274,-1.8858,-.7877; 196.4503736 4.5319081 4.5290192 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234059695 0.7528 PT81.800S 2024-01-19T14:08:31.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2340597 S2=0.752786 S2-1=0. S2A=0.750005 RMSD=4.660e-09 PG=CS [SG(H1O2),X(H2)] 0 0.006379 1.850421 0. 0 0.952674 2.164884 0. 0 0.006379 -1.649579 0. 0 -0.527371 -1.885809 0.787718 0 -0.527371 -1.885809 -0.787718 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0063,1.861,0;.9484,2.1878,0;.0063,-1.659,0;-.5245,-1.9019,.7876;-.5245,-1.9019,-.7876; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 26.3294753225 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0063,1.861,0;.9484,2.1878,0;.0063,-1.659,0;-.5245,-1.9019,.7876;-.5245,-1.9019,-.7876; 0.000000 0.997162 0.000000 3.520000 3.960517 0.000000 3.880902 4.417641 0.980352 0.000000 3.880902 4.417641 0.980352 1.575258 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0063,1.861,0;.9484,2.1878,0;.0063,-1.659,0;-.5245,-1.9019,.7876;-.5245,-1.9019,-.7876; 197.5347132 4.4777666 4.4754835 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.234008503 0.7528 PT99.600S 2024-01-19T14:08:39.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2340085 S2=0.752784 S2-1=0. S2A=0.750005 RMSD=4.851e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00629 1.860996 0. 0 0.948366 2.187837 0. 0 0.00629 -1.659004 0. 0 -0.524499 -1.901889 0.787629 0 -0.524499 -1.901889 -0.787629 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0062,1.8716,0;.9437,2.2111,0;.0062,-1.6684,0;-.5215,-1.9181,.7875;-.5215,-1.9181,-.7875; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 26.2513641662 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0062,1.8716,0;.9438,2.2111,0;.0062,-1.6684,0;-.5215,-1.9181,.7875;-.5215,-1.9181,-.7875; 0.000000 0.997146 0.000000 3.540000 3.991226 0.000000 3.906452 4.451700 0.980299 0.000000 3.906452 4.451700 0.980299 1.575078 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0062,1.8716,0;.9438,2.2111,0;.0062,-1.6684,0;-.5215,-1.9181,.7875;-.5215,-1.9181,-.7875; 198.6913968 4.4244767 4.4228019 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233958429 0.7528 PT78.800S 2024-01-19T14:08:45.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2339584 S2=0.752781 S2-1=0. S2A=0.750005 RMSD=5.044e-09 PG=CS [SG(H1O2),X(H2)] 0 0.006198 1.87157 0. 0 0.943753 2.211116 0. 0 0.006198 -1.66843 0. 0 -0.521461 -1.918117 0.787539 0 -0.521461 -1.918117 -0.787539 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0061,1.8821,0;.9388,2.2347,0;.0061,-1.6779,0;-.5182,-1.9345,.7874;-.5182,-1.9345,-.7874; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 26.1740121197 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0061,1.8821,0;.9388,2.2347,0;.0061,-1.6779,0;-.5182,-1.9345,.7875;-.5182,-1.9345,-.7875; 0.000000 0.997131 0.000000 3.560000 4.022219 0.000000 3.932143 4.486145 0.980247 0.000000 3.932143 4.486145 0.980247 1.574904 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0061,1.8821,0;.9388,2.2347,0;.0061,-1.6779,0;-.5182,-1.9345,.7875;-.5182,-1.9345,-.7875; 199.9245705 4.3720195 4.3709563 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233909166 0.7528 PT78.100S 2024-01-19T14:08:52.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2339092 S2=0.752779 S2-1=0. S2A=0.750005 RMSD=5.236e-09 PG=CS [SG(H1O2),X(H2)] 0 0.006104 1.882142 0. 0 0.938819 2.234723 0. 0 0.006104 -1.677858 0. 0 -0.518244 -1.934496 0.787452 0 -0.518244 -1.934496 -0.787452 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.006,1.8927,0;.9335,2.2587,0;.006,-1.6873,0;-.5148,-1.951,.7874;-.5148,-1.951,-.7874; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 26.0974241768 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.006,1.8927,0;.9335,2.2587,0;.006,-1.6873,0;-.5148,-1.951,.7874;-.5148,-1.951,-.7874; 0.000000 0.997114 0.000000 3.580000 4.053495 0.000000 3.957975 4.520977 0.980197 0.000000 3.957975 4.520977 0.980197 1.574730 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.006,1.8927,0;.9335,2.2587,0;.006,-1.6873,0;-.5148,-1.951,.7874;-.5148,-1.951,-.7874; 201.2402363 4.3203774 4.3199289 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233860846 0.7528 PT79S 2024-01-19T14:08:59.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2338608 S2=0.752777 S2-1=0. S2A=0.750005 RMSD=5.424e-09 PG=CS [SG(H1O2),X(H2)] 0 0.006009 1.892712 0. 0 0.933543 2.25866 0. 0 0.006009 -1.687288 0. 0 -0.51484 -1.951028 0.787365 0 -0.51484 -1.951028 -0.787365 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0059,1.9033,0;.9279,2.2829,0;.0059,-1.6967,0;-.5112,-1.9677,.7873;-.5112,-1.9677,-.7873; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 26.0215846669 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0059,1.9033,0;.9279,2.2829,0;.0059,-1.6967,0;-.5112,-1.9677,.7873;-.5112,-1.9677,-.7873; 0.000000 0.997098 0.000000 3.600000 4.085054 0.000000 3.983950 4.556194 0.980147 0.000000 3.983950 4.556194 0.980147 1.574558 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0059,1.9033,0;.9279,2.2829,0;.0059,-1.6967,0;-.5112,-1.9677,.7873;-.5112,-1.9677,-.7873; 202.6440355 4.2697029 4.2695331 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233813353 0.7528 PT76.700S 2024-01-19T14:09:05.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2338134 S2=0.752774 S2-1=0. S2A=0.750005 RMSD=5.609e-09 PG=CS [SG(H1O2),X(H2)] 0 0.005911 1.903281 0. 0 0.927905 2.282928 0. 0 0.005911 -1.696719 0. 0 -0.511237 -1.967715 0.787279 0 -0.511237 -1.967715 -0.787279 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0058,1.9139,0;.9219,2.3075,0;.0058,-1.7062,0;-.5074,-1.9846,.7872;-.5074,-1.9846,-.7872; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 25.9464992074 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0058,1.9139,0;.9219,2.3075,0;.0058,-1.7062,0;-.5074,-1.9846,.7872;-.5074,-1.9846,-.7872; 0.000000 0.997081 0.000000 3.620000 4.116890 0.000000 4.010072 4.591796 0.980098 0.000000 4.010072 4.591796 0.980098 1.574384 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0058,1.9139,0;.9219,2.3075,0;.0058,-1.7062,0;-.5074,-1.9846,.7872;-.5074,-1.9846,-.7872; 204.1428421 4.2202616 4.2194700 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233766788 0.7528 PT76.300S 2024-01-19T14:09:11.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2337668 S2=0.752773 S2-1=0. S2A=0.750005 RMSD=5.790e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00581 1.91385 0. 0 0.921883 2.307526 0. 0 0.00581 -1.70615 0. 0 -0.507423 -1.98456 0.787192 0 -0.507423 -1.98456 -0.787192 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0057,1.9244,0;.9154,2.3325,0;.0057,-1.7156,0;-.5034,-2.0016,.7871;-.5034,-2.0016,-.7871; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 25.8721293602 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0057,1.9244,0;.9155,2.3325,0;.0057,-1.7156,0;-.5034,-2.0016,.7871;-.5034,-2.0016,-.7871; 0.000000 0.997065 0.000000 3.640000 4.149010 0.000000 4.036340 4.627786 0.980050 0.000000 4.036340 4.627786 0.980050 1.574212 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0057,1.9244,0;.9155,2.3325,0;.0057,-1.7156,0;-.5034,-2.0016,.7871;-.5034,-2.0016,-.7871; 205.7427326 4.1715886 4.1701714 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233720883 0.7528 PT90.700S 2024-01-19T14:09:18.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2337209 S2=0.752771 S2-1=0. S2A=0.750005 RMSD=5.965e-09 PG=CS [SG(H1O2),X(H2)] 0 0.005707 1.924417 0. 0 0.915454 2.332459 0. 0 0.005707 -1.715583 0. 0 -0.503387 -2.001564 0.787106 0 -0.503387 -2.001564 -0.787106 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0056,1.935,0;.9086,2.3577,0;.0056,-1.725,0;-.4991,-2.0187,.787;-.4991,-2.0187,-.787; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 25.7984902141 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0056,1.935,0;.9086,2.3577,0;.0056,-1.725,0;-.4991,-2.0187,.787;-.4991,-2.0187,-.787; 0.000000 0.997047 0.000000 3.660000 4.181409 0.000000 4.062755 4.664160 0.980002 0.000000 4.062755 4.664160 0.980002 1.574040 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0056,1.935,0;.9086,2.3577,0;.0056,-1.725,0;-.4991,-2.0187,.787;-.4991,-2.0187,-.787; 207.4519481 4.1236688 4.1216219 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233675781 0.7528 PT74.700S 2024-01-19T14:09:26.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2336758 S2=0.752769 S2-1=0. S2A=0.750005 RMSD=6.135e-09 PG=CS [SG(H1O2),X(H2)] 0 0.005602 1.934983 0. 0 0.908592 2.357726 0. 0 0.005602 -1.725017 0. 0 -0.499113 -2.018729 0.78702 0 -0.499113 -2.018729 -0.78702 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0055,1.9455,0;.9013,2.3833,0;.0055,-1.7345,0;-.4946,-2.0361,.7869;-.4946,-2.0361,-.7869; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 25.7255625087 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0055,1.9455,0;.9013,2.3833,0;.0055,-1.7345,0;-.4946,-2.0361,.7869;-.4946,-2.0361,-.7869; 0.000000 0.997029 0.000000 3.680000 4.214087 0.000000 4.089319 4.700921 0.979955 0.000000 4.089319 4.700921 0.979955 1.573868 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0055,1.9455,0;.9013,2.3833,0;.0055,-1.7345,0;-.4946,-2.0361,.7869;-.4946,-2.0361,-.7869; 209.2784942 4.0764865 4.0738058 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233631377 0.7528 PT76.100S 2024-01-19T14:09:33.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2336314 S2=0.752767 S2-1=0. S2A=0.750005 RMSD=6.299e-09 PG=CS [SG(H1O2),X(H2)] 0 0.005494 1.945549 0. 0 0.901271 2.383329 0. 0 0.005494 -1.734451 0. 0 -0.494587 -2.036057 0.786934 0 -0.494587 -2.036057 -0.786934 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0054,1.9561,0;.8935,2.4093,0;.0054,-1.7439,0;-.4898,-2.0535,.7869;-.4898,-2.0535,-.7869; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 25.6533330815 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0054,1.9561,0;.8935,2.4093,0;.0054,-1.7439,0;-.4898,-2.0535,.7868;-.4898,-2.0535,-.7868; 0.000000 0.997012 0.000000 3.700000 4.247042 0.000000 4.116033 4.738065 0.979909 0.000000 4.116033 4.738065 0.979909 1.573696 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0054,1.9561,0;.8935,2.4093,0;.0054,-1.7439,0;-.4898,-2.0535,.7868;-.4898,-2.0535,-.7868; 211.2309492 4.0300274 4.0267087 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233587620 0.7528 PT80.300S 2024-01-19T14:09:40.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2335876 S2=0.752766 S2-1=0. S2A=0.750005 RMSD=6.455e-09 PG=CS [SG(H1O2),X(H2)] 0 0.005383 1.956114 0. 0 0.893463 2.409267 0. 0 0.005383 -1.743886 0. 0 -0.489795 -2.053549 0.786848 0 -0.489795 -2.053549 -0.786848 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0053,1.9667,0;.8851,2.4355,0;.0053,-1.7533,0;-.4847,-2.0712,.7868;-.4847,-2.0712,-.7868; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 25.5817986286 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0053,1.9667,0;.8851,2.4355,0;.0053,-1.7533,0;-.4847,-2.0712,.7868;-.4847,-2.0712,-.7868; 0.000000 0.996995 0.000000 3.720000 4.280273 0.000000 4.142896 4.775591 0.979864 0.000000 4.142896 4.775591 0.979864 1.573524 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0053,1.9667,0;.8851,2.4355,0;.0053,-1.7533,0;-.4847,-2.0712,.7868;-.4847,-2.0712,-.7868; 213.3192772 3.9842773 3.9803161 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233544529 0.7528 PT73S 2024-01-19T14:09:46.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2335445 S2=0.752764 S2-1=0. S2A=0.750005 RMSD=6.604e-09 PG=CS [SG(H1O2),X(H2)] 0 0.005269 1.966679 0. 0 0.885136 2.435542 0. 0 0.005269 -1.753321 0. 0 -0.48472 -2.071205 0.786762 0 -0.48472 -2.071205 -0.786762 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0052,1.9772,0;.8763,2.4621,0;.0052,-1.7628,0;-.4793,-2.089,.7867;-.4793,-2.089,-.7867; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 25.5109470155 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0052,1.9772,0;.8763,2.4622,0;.0052,-1.7628,0;-.4793,-2.089,.7867;-.4793,-2.089,-.7867; 0.000000 0.996976 0.000000 3.740000 4.313779 0.000000 4.169911 4.813498 0.979821 0.000000 4.169911 4.813498 0.979821 1.573352 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0052,1.9772,0;.8763,2.4622,0;.0052,-1.7628,0;-.4793,-2.089,.7867;-.4793,-2.089,-.7867; 215.5541428 3.9392220 3.9346140 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233502074 0.7528 PT80.800S 2024-01-19T14:09:52.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2335021 S2=0.752763 S2-1=0. S2A=0.750005 RMSD=6.746e-09 PG=CS [SG(H1O2),X(H2)] 0 0.005152 1.977244 0. 0 0.876257 2.462154 0. 0 0.005152 -1.762756 0. 0 -0.479344 -2.089027 0.786676 0 -0.479344 -2.089027 -0.786676 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.005,1.9878,0;.8668,2.4891,0;.005,-1.7722,0;-.4737,-2.107,.7866;-.4737,-2.107,-.7866; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 25.4407712699 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.005,1.9878,0;.8668,2.4891,0;.005,-1.7722,0;-.4736,-2.107,.7866;-.4736,-2.107,-.7866; 0.000000 0.996957 0.000000 3.760000 4.347560 0.000000 4.197074 4.851785 0.979778 0.000000 4.197074 4.851785 0.979778 1.573180 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.005,1.9878,0;.8668,2.4891,0;.005,-1.7722,0;-.4736,-2.107,.7866;-.4736,-2.107,-.7866; 217.9473936 3.8948483 3.8895889 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233460251 0.7528 PT78.500S 2024-01-19T14:09:59.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2334603 S2=0.752762 S2-1=0. S2A=0.750005 RMSD=6.877e-09 PG=CS [SG(H1O2),X(H2)] 0 0.005032 1.987808 0. 0 0.866789 2.489105 0. 0 0.005032 -1.772192 0. 0 -0.473648 -2.107015 0.78659 0 -0.473648 -2.107015 -0.78659 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0049,1.9984,0;.8567,2.5164,0;.0049,-1.7816,0;-.4676,-2.1252,.7865;-.4676,-2.1252,-.7865; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 25.3712661697 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0049,1.9984,0;.8567,2.5164,0;.0049,-1.7816,0;-.4676,-2.1252,.7865;-.4676,-2.1252,-.7865; 0.000000 0.996939 0.000000 3.780000 4.381615 0.000000 4.224389 4.890450 0.979735 0.000000 4.224389 4.890450 0.979735 1.573006 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0049,1.9984,0;.8567,2.5164,0;.0049,-1.7816,0;-.4676,-2.1252,.7865;-.4676,-2.1252,-.7865; 220.5122919 3.8511426 3.8452274 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233419078 0.7528 PT73S 2024-01-19T14:10:05.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2334191 S2=0.75276 S2-1=0. S2A=0.750005 RMSD=6.994e-09 PG=CS [SG(H1O2),X(H2)] 0 0.004908 1.998372 0. 0 0.856694 2.516396 0. 0 0.004908 -1.781628 0. 0 -0.46761 -2.12517 0.786503 0 -0.46761 -2.12517 -0.786503 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0048,2.0089,0;.8459,2.544,0;.0048,-1.7911,0;-.4612,-2.1435,.7864;-.4612,-2.1435,-.7864; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 25.3024268610 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0048,2.0089,0;.8459,2.544,0;.0048,-1.7911,0;-.4612,-2.1435,.7864;-.4612,-2.1435,-.7864; 0.000000 0.996921 0.000000 3.800000 4.415943 0.000000 4.251854 4.929493 0.979693 0.000000 4.251854 4.929493 0.979693 1.572830 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0048,2.0089,0;.8459,2.544,0;.0048,-1.7911,0;-.4612,-2.1435,.7864;-.4612,-2.1435,-.7864; 223.2635671 3.8080921 3.8015165 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233378576 0.7528 PT88.800S 2024-01-19T14:10:12.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2333786 S2=0.752759 S2-1=0. S2A=0.750005 RMSD=7.101e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00478 2.008935 0. 0 0.845927 2.544027 0. 0 0.00478 -1.791065 0. 0 -0.461207 -2.143494 0.786415 0 -0.461207 -2.143494 -0.786415 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0046,2.0195,0;.8344,2.572,0;.0046,-1.8005,0;-.4544,-2.162,.7863;-.4544,-2.162,-.7863; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 25.2342338783 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0046,2.0195,0;.8344,2.572,0;.0046,-1.8005,0;-.4544,-2.162,.7863;-.4544,-2.162,-.7863; 0.000000 0.996903 0.000000 3.820000 4.450543 0.000000 4.279468 4.968911 0.979652 0.000000 4.279468 4.968911 0.979652 1.572652 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0046,2.0195,0;.8344,2.572,0;.0046,-1.8005,0;-.4544,-2.162,.7863;-.4544,-2.162,-.7863; 226.2167075 3.7656844 3.7584440 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233338635 0.7528 PT75.500S 2024-01-19T14:10:18.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2333386 S2=0.752758 S2-1=0. S2A=0.750005 RMSD=7.196e-09 PG=CS [SG(H1O2),X(H2)] 0 0.004649 2.019498 0. 0 0.834443 2.572 0. 0 0.004649 -1.800502 0. 0 -0.454415 -2.161985 0.786326 0 -0.454415 -2.161985 -0.786326 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0045,2.0301,0;.8222,2.6003,0;.0045,-1.8099,0;-.4472,-2.1806,.7862;-.4472,-2.1806,-.7862; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 25.1666919210 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0045,2.0301,0;.8222,2.6003,0;.0045,-1.8099,0;-.4472,-2.1806,.7862;-.4472,-2.1806,-.7862; 0.000000 0.996885 0.000000 3.840000 4.485413 0.000000 4.307233 5.008702 0.979612 0.000000 4.307233 5.008702 0.979612 1.572470 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0045,2.0301,0;.8222,2.6003,0;.0045,-1.8099,0;-.4472,-2.1806,.7862;-.4472,-2.1806,-.7862; 229.3902145 3.7239073 3.7159976 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233299322 0.7528 PT136.900S 2024-01-19T14:10:28.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2332993 S2=0.752757 S2-1=0. S2A=0.750005 RMSD=7.279e-09 PG=CS [SG(H1O2),X(H2)] 0 0.004514 2.030061 0. 0 0.822187 2.600315 0. 0 0.004514 -1.809939 0. 0 -0.447207 -2.180644 0.786235 0 -0.447207 -2.180644 -0.786235 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0044,2.0406,0;.8091,2.629,0;.0044,-1.8194,0;-.4395,-2.1995,.7861;-.4395,-2.1995,-.7861; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 25.0997817086 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0044,2.0406,0;.8091,2.629,0;.0044,-1.8194,0;-.4396,-2.1995,.7861;-.4396,-2.1995,-.7861; 0.000000 0.996866 0.000000 3.860000 4.520557 0.000000 4.335147 5.048868 0.979573 0.000000 4.335147 5.048868 0.979573 1.572284 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0044,2.0406,0;.8091,2.629,0;.0044,-1.8194,0;-.4396,-2.1995,.7861;-.4396,-2.1995,-.7861; 232.8043202 3.6827484 3.6741649 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233260504 0.7528 PT86S 2024-01-19T14:10:34.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2332605 S2=0.752756 S2-1=0. S2A=0.750005 RMSD=7.349e-09 PG=CS [SG(H1O2),X(H2)] 0 0.004375 2.040623 0. 0 0.8091 2.628977 0. 0 0.004375 -1.819377 0. 0 -0.439552 -2.199472 0.786142 0 -0.439552 -2.199472 -0.786142 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0042,2.0511,0;.7927,2.6609,0;.0042,-1.8289,0;-.4298,-2.2196,.7865;-.4298,-2.2196,-.7865; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 25.0323969183 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0042,2.0511,0;.7927,2.6609,0;.0042,-1.8289,0;-.4298,-2.2196,.7865;-.4298,-2.2196,-.7865; 0.000000 0.996821 0.000000 3.880000 4.558521 0.000000 4.364156 5.092393 0.979532 0.000000 4.364156 5.092393 0.979532 1.572910 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0042,2.0511,0;.7927,2.6609,0;.0042,-1.8289,0;-.4298,-2.2196,.7865;-.4298,-2.2196,-.7865; 237.0088860 3.6417022 3.6322514 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233206619 0.7528 PT76.900S 2024-01-19T14:10:41.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2332066 S2=0.752755 S2-1=0. S2A=0.750005 RMSD=7.422e-09 PG=CS [SG(H1O2),X(H2)] 0 0.004177 2.051139 0. 0 0.792716 2.660941 0. 0 0.004177 -1.828861 0. 0 -0.429772 -2.219579 0.786455 0 -0.429772 -2.219579 -0.786455 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0042,2.0615,0;.7761,2.6922,0;.0042,-1.8385,0;-.4218,-2.2379,.7864;-.4218,-2.2379,-.7864; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 24.9668104222 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0042,2.0615,0;.7761,2.6922,0;.0042,-1.8385,0;-.4217,-2.2379,.7864;-.4217,-2.2379,-.7864; 0.000000 0.996782 0.000000 3.900000 4.595964 0.000000 4.391397 5.134059 0.979499 0.000000 4.391397 5.134059 0.979499 1.572890 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0042,2.0615,0;.7761,2.6922,0;.0042,-1.8385,0;-.4217,-2.2379,.7864;-.4217,-2.2379,-.7864; 241.1142485 3.6017584 3.5915882 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233165513 0.7528 PT76.700S 2024-01-19T14:10:47.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2331655 S2=0.752754 S2-1=0. S2A=0.750005 RMSD=7.454e-09 PG=CS [SG(H1O2),X(H2)] 0 0.004212 2.061475 0. 0 0.776103 2.692156 0. 0 0.004212 -1.838525 0. 0 -0.421747 -2.237877 0.786445 0 -0.421747 -2.237877 -0.786445 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0043,2.0718,0;.758,2.7241,0;.0043,-1.8482,0;-.4134,-2.2566,.7862;-.4134,-2.2566,-.7862; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 24.9017113100 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0043,2.0718,0;.758,2.7241,0;.0043,-1.8482,0;-.4134,-2.2566,.7862;-.4134,-2.2566,-.7862; 0.000000 0.996803 0.000000 3.920000 4.634033 0.000000 4.418982 5.176655 0.979446 0.000000 4.418982 5.176655 0.979446 1.572308 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0043,2.0718,0;.758,2.7241,0;.0043,-1.8482,0;-.4134,-2.2566,.7862;-.4134,-2.2566,-.7862; 245.6689948 3.5622898 3.5514169 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233129324 0.7528 PT74.800S 2024-01-19T14:10:53.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2331293 S2=0.752753 S2-1=0. S2A=0.750005 RMSD=7.463e-09 PG=CS [SG(H1O2),X(H2)] 0 0.004303 2.071812 0. 0 0.758018 2.724139 0. 0 0.004303 -1.848188 0. 0 -0.413433 -2.256566 0.786154 0 -0.413433 -2.256566 -0.786154 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0043,2.0822,0;.7396,2.7552,0;.0043,-1.8578,0;-.4045,-2.2749,.7862;-.4045,-2.2749,-.7862; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 24.8374827768 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0043,2.0822,0;.7396,2.7552,0;.0043,-1.8578,0;-.4045,-2.2749,.7862;-.4045,-2.2749,-.7862; 0.000000 0.996782 0.000000 3.940000 4.671293 0.000000 4.446288 5.218187 0.979418 0.000000 4.446288 5.218187 0.979418 1.572454 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0043,2.0822,0;.7396,2.7552,0;.0043,-1.8578,0;-.4045,-2.2749,.7862;-.4045,-2.2749,-.7862; 250.3045293 3.5236447 3.5120647 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233088251 0.7528 PT72.700S 2024-01-19T14:10:59.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2330883 S2=0.752752 S2-1=0. S2A=0.750005 RMSD=7.447e-09 PG=CS [SG(H1O2),X(H2)] 0 0.00434 2.082163 0. 0 0.73956 2.755235 0. 0 0.00434 -1.857837 0. 0 -0.404497 -2.27492 0.786227 0 -0.404497 -2.27492 -0.786227 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0043,2.0926,0;.7183,2.788,0;.0043,-1.8674,0;-.3937,-2.2946,.7863;-.3937,-2.2946,-.7863; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 24.7732812915 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0043,2.0926,0;.7183,2.788,0;.0043,-1.8674,0;-.3937,-2.2946,.7863;-.3937,-2.2946,-.7863; 0.000000 0.996737 0.000000 3.960000 4.709909 0.000000 4.474789 5.261929 0.979383 0.000000 4.474789 5.261929 0.979383 1.572656 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0043,2.0926,0;.7183,2.788,0;.0043,-1.8674,0;-.3937,-2.2946,.7863;-.3937,-2.2946,-.7863; 255.7810410 3.4852124 3.4728359 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233044025 0.7528 PT96.600S 2024-01-19T14:11:07.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.233044 S2=0.752751 S2-1=0. S2A=0.750005 RMSD=7.413e-09 PG=CS [SG(H1O2),X(H2)] 0 0.004319 2.092569 0. 0 0.718322 2.788043 0. 0 0.004319 -1.867431 0. 0 -0.393714 -2.294571 0.786328 0 -0.393714 -2.294571 -0.786328 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0043,2.103,0;.6964,2.8202,0;.0043,-1.877,0;-.383,-2.3141,.7862;-.383,-2.3141,-.7862; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 24.7101420926 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0044,2.103,0;.6964,2.8202,0;.0044,-1.877,0;-.383,-2.3141,.7861;-.383,-2.3141,-.7861; 0.000000 0.996687 0.000000 3.980000 4.747929 0.000000 4.503175 5.305107 0.979348 0.000000 4.503175 5.305107 0.979348 1.572298 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0044,2.103,0;.6964,2.8202,0;.0044,-1.877,0;-.383,-2.3141,.7861;-.383,-2.3141,-.7861; 261.5325083 3.4474716 3.4343734 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.233009252 0.7527 PT74.400S 2024-01-19T14:11:14.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2330093 S2=0.75275 S2-1=0. S2A=0.750005 RMSD=7.349e-09 PG=CS [SG(H1O2),X(H2)] 0 0.004351 2.102996 0. 0 0.696438 2.820213 0. 0 0.004351 -1.877004 0. 0 -0.383029 -2.314072 0.786149 0 -0.383029 -2.314072 -0.786149 Gaussian 16 19-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 CS[SG(HO2),X(H2)] UB3LYP Aug-CC-pVTZ SP #ub3lyp/aug-cc-pvtz pop=none scf=xqc 31.9988 0 2 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:;0,0,.9967;2.6905,0,-2.9599;2.7121,-.7859,-3.5438;2.7121,.7859,-3.5438; NProcShared=20 LindaWorkers=c2-25-ib nprocshared=20 mem=36GB # ub3lyp/aug-cc-pvtz pop=none scf=xqc 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,74=-5,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 99/5=1,9=1/99 Title Card Required Aug-CC-pVTZ (5D, 7F) 117 68 A' A" 99 62 A' A" 161 225 185 10 9 24.6479494097 5 5 4 1.56e+00 60 F 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:;0,0,.9967;2.6906,0,-2.9599;2.7121,-.7859,-3.5438;2.7121,.7859,-3.5438; 0.000000 0.996690 0.000000 4.000000 4.784722 0.000000 4.531203 5.346906 0.979314 0.000000 4.531203 5.346906 0.979314 1.571740 0.000000 H3O2(2) CS 2 CS 2 CS 2 0 0 0 0 0 31.9988 AuxInfo=1/0/N:1;3;2;4;5/rA:5nO0H0O0H0H0/rB:;;;;/rC:.0044,2.1135,0;.6748,2.851,0;.0044,-1.8865,0;-.3725,-2.3331,.7859;-.3725,-2.3331,-.7859; 267.3290131 3.4105399 3.3968038 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|Virtual|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') 11 -152.232979156 0.7527 PT86S 2024-01-19T14:11:21.000 GINC-C2-25 SVERRLO 2024-01-19T00:00:00.000 0 Title Card Required 0 2 Version=ES64L-G16RevC.01 State=2-A' HF=-152.2329792 S2=0.752749 S2-1=0. S2A=0.750005 RMSD=7.255e-09 PG=CS [SG(H1O2),X(H2)] 0 0. 0. 0. 0 0. 0. 0.99669 0 2.69055374 0. -2.95988523 0 2.71208747 -0.78587 -3.54383839 0 2.71208747 0.78587 -3.54383839