Gaussian 16 GINC-C5-31 MAHIKAL ThCO2 ES64L-G16RevC.01 14-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 3 3 (5D, 7F) def2SVP UTPSSh def2SVP FOpt #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) opt scrf=(smd,solvent=acetonitrile) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) 44.0095 0 1 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/mahikal/g16/ThCO2/Gau-18985.inp" -scrdir="/cluster/work/users/mahikal/g16/ThCO2/" LindaWorkers=c5-31-ib NProcShared=20 mem=78GB chk=/cluster/work/users/mahikal/chkfile/ThCO2.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) opt scrf=(smd,s 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=3,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3 4//1 5/5=2,7=128,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=3/2 99//99 2/9=110,15=3/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=128,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ThCO2 1 2 3 12 16 16 12.0000000 15.9949146 15.9949146 0 0 0 -0.0000000 -0.0000000 -0.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 1 1 2 3 1.43 1.43 estimate D2E/DX2|estimate D2E/DX2 A1 A2 2 2 1 1 3 3 -3 -2 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 0.10000e-02 0.10000e-05 F 3 1.00e+00 60 F IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01295 0.01295 0.40989 1.11169 R1 R2 A1 A2 2.20344 2.20344 3.14161 3.14160 0.00041 0.00041 -0.00000 -0.00000 0.00035 0.00035 -0.00000 -0.00000 -0.00000 0.00000 -0.00018 -0.00003 0.00035 0.00036 -0.00018 -0.00004 2.20379 2.20379 3.14143 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000406 0.000287 0.000353 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.483249e-07 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 1.166 1.166 -DE/DX = 0.0004|-DE/DX = 0.0004 A1 2 1 3 -3 -1 180.0008 -DE/DX|=|0.0 1 Grimme-D3 -0.0003079437 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; 0.000000 1.430000 0.000000 1.430000 2.860000 0.000000 -0.56725 -0.47086 -0.41452 -0.41451 -0.33591 -0.33591 -0.10966 -0.10965 -0.08325 0.30958 0.32351 0.43355 0.45855 0.45857 0.84767 0.87284 0.87285 0.92773 1.03091 1.03092 1.24665 1.50415 1.50416 1.55942 1.55942 1.63689 1.97710 2.56341 2.56341 2.58426 2.58426 2.60307 2.60308 2.96102 2.96102 3.00124 3.55199 -19.17399 -19.17381 -10.37100 -1.00810 -0.97753 -0.56725 -0.47086 -0.41452 -0.41451 -0.33591 -0.33591 -0.10966 -0.10965 -0.08325 0.30958 0.32351 0.43355 0.45855 0.45857 0.84767 0.87284 0.87285 0.92773 1.03091 1.03092 1.24665 1.50415 1.50416 1.55942 1.55942 1.63689 1.97710 2.56341 2.56341 2.58426 2.58426 2.60307 2.60308 2.96102 2.96102 3.00124 3.55199 0.0000 0.0000 0.0000 0.0000 -19.3414 -16.1256 -15.5099 -1.5361 0.0000 0.0000 -2.3491 0.8667 1.4824 -1.5361 0.0000 0.0000 4.8658 -19.5232 0.0000 0.1124 -7.5479 0.0000 1.3006 -6.2592 0.0000 0.0000 -126.1242 -46.1156 -12.0752 -20.6464 0.0000 -21.8948 0.0000 0.0000 0.0000 -29.0060 -23.1071 -9.6008 0.0000 0.0000 -7.0819 0 0 0 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; 0.000000 1.166009 0.000000 1.166009 2.332018 0.000000 767112813010.5411377 11.6198711 11.6198711 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. 1 -0.0000 1 2 3 C O O 13 17 17 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 1 2 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 2 O 17 7.39973416e-10 2.96626723e-10 2.77468273e-16 1 2 3 6 8 8 0.000000000 0.000000000 0.000000000 -0.218313625 -0.087549252 -0.000000000 0.218313625 0.087549252 -0.000000000 0.218313625 0.110881028 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) -0.0000 -0.0000 open 1 1 1 -188.445433412328 -188.445519142066 -0.000085729738 -188.445533333480 -0.000014191413 -188.445534508358 -0.000001174878 -188.445535470499 -0.000000962142 -188.445535471615 -0.000000001115 -188.445535471615 -0.000000000000 -188.445535471616 -0.000000000001 -188.445535472 8 -0.0000 1.871025978654e+02 -5.591978020378e+02 1.255564191235e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 10468982784 LenX= 10468160981 LenY= 10468158515 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. -0.0000 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) 1 2 3 C O O 13 17 17 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 2 O 17 PT287.400S 2021-04-14T03:11:56.000 -0.52611 -0.48561 -0.48530 -0.48529 -0.34490 -0.34489 0.02701 0.02704 0.06816 0.35440 0.43645 0.43653 0.46346 0.75601 0.80757 0.90568 0.90569 1.07272 1.09530 1.09532 1.23573 1.52036 1.52036 1.55987 1.55988 1.56694 2.54607 2.54607 2.66432 2.66432 2.75861 2.75861 2.81461 3.53271 3.54270 3.54271 3.84964 -19.13393 -19.13387 -10.30150 -1.11187 -1.07241 -0.52611 -0.48561 -0.48530 -0.48529 -0.34490 -0.34489 0.02701 0.02704 0.06816 0.35440 0.43645 0.43653 0.46346 0.75601 0.80757 0.90568 0.90569 1.07272 1.09530 1.09532 1.23573 1.52036 1.52036 1.55987 1.55988 1.56694 2.54607 2.54607 2.66432 2.66432 2.75861 2.75861 2.81461 3.53271 3.54270 3.54271 3.84964 3.24492353e-06 -9.08347531e-06 1.98774414e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 0.0000 0.0000 -18.5615 -15.1014 -14.4383 -1.6531 -0.0000 0.0000 -2.5277 0.9323 1.5954 -1.6531 -0.0000 0.0000 4.6695 -18.2832 0.0000 -0.0679 -7.2135 -0.0000 1.2108 -5.8268 0.0000 -0.0000 -88.9591 -37.3033 -10.4097 -14.2816 0.0000 -14.4964 0.0000 -0.0000 0.0000 -21.3315 -16.0821 -7.8325 -0.0000 -0.0000 -4.5273 0 -188.4455355 0. 0. 0. 4.224E-9 2.027E-4 -1.8792976,0.6931494,1.1861482,-1.2290646,-0.0000003,0.0000015 Unknown 0.0000032 -0.0000091 0.000002 -0.000000550 0.000002098 -0.000000442 0.000324251 0.000281722 0.000000221 -0.000323701 -0.000283820 0.000000221 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; Gaussian 16 GINC-C5-31 MAHIKAL ThCO2 ES64L-G16RevC.01 14-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UTPSSh def2SVP Freq #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) freq scrf=(smd,solvent=acetonitrile) geom=check guess=read empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) 0 0 0 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; NProcShared=20 LindaWorkers=c5-31-ib mem=78GB chk=/cluster/work/users/mahikal/chkfile/ThCO2.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) freq scrf=(smd, 1/10=4,29=2,30=1,38=1/1,3 2/12=2,15=3,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=2,74=-35,116=2,124=31,140=1,175=1219000,176=1223000/1,2,3 4/5=1/1 5/5=2,7=128,8=3,13=1,38=6,53=2,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/10=4,30=1/3 99//99 ThCO2 Redundant internal coordinates found in file. (old form). 1 2 3 12 16 16 12.0000000 15.9949146 15.9949146 0 0 0 3.6000000 5.6000000 5.6000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 1 1 2 3 1.166 1.166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 2 2 1 1 3 3 -3 -2 -1 -2 180.0008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0002 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.14068 0.16286 0.98605 1.14516 R1 R2 A1 A2 2.20344 2.20344 3.14161 3.14160 0.00041 0.00041 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00035 -0.00001 -0.00000 0.00035 0.00035 -0.00001 -0.00000 2.20379 2.20379 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000406 0.000287 0.000331 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.439125e-07 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 1.166 1.166 -DE/DX = 0.0004|-DE/DX = 0.0004 A1 2 1 3 -3 -1 180.0008 -DE/DX|=|0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 3 3 3 1.00e+00 60 F IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0001368375 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.166009 0.000000 1.166009 2.332018 0.000000 767112813010.5411377 11.6198711 11.6198711 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. 1 open 1 1 1 -188.445535471615 -188.445535472 1 -0.0000 1.871025979437e+02 -5.591978024052e+02 1.255564194127e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 10468982784 LenX= 10468160981 LenY= 10468158515 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. -0.0000 Using compressed storage, NAtomX= 3. Will process 4 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 867 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=18134260. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 10468982784 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 5.68D-15 8.33D-09 XBig12= 5.25D+01 3.43D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.68D-15 8.33D-09 XBig12= 2.02D+01 1.43D+00. 9 vectors produced by pass 2 Test12= 5.68D-15 8.33D-09 XBig12= 6.31D-02 7.27D-02. 9 vectors produced by pass 3 Test12= 5.68D-15 8.33D-09 XBig12= 1.72D-04 4.50D-03. 9 vectors produced by pass 4 Test12= 5.68D-15 8.33D-09 XBig12= 1.89D-07 1.17D-04. 7 vectors produced by pass 5 Test12= 5.68D-15 8.33D-09 XBig12= 6.62D-10 8.71D-06. 2 vectors produced by pass 6 Test12= 5.68D-15 8.33D-09 XBig12= 2.70D-12 4.02D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 54 with 9 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 13.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 22.222 5.689 10.311 0.000 -0.000 8.032 43.759 13.793 14.886 0.000 -0.000 9.356 1 2 3 C O O 13 17 17 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 2 O 17 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT121.400S 2021-04-14T03:12:05.000 -0.52611 -0.48561 -0.48530 -0.48529 -0.34490 -0.34489 0.02701 0.02704 0.06816 0.35440 0.43645 0.43653 0.46346 0.75601 0.80757 0.90568 0.90569 1.07272 1.09530 1.09532 1.23573 1.52036 1.52036 1.55987 1.55988 1.56694 2.54607 2.54607 2.66432 2.66432 2.75861 2.75861 2.81461 3.53271 3.54270 3.54271 3.84964 -19.13393 -19.13387 -10.30150 -1.11187 -1.07241 -0.52611 -0.48561 -0.48530 -0.48529 -0.34490 -0.34489 0.02701 0.02704 0.06816 0.35440 0.43645 0.43653 0.46346 0.75601 0.80757 0.90568 0.90569 1.07272 1.09530 1.09532 1.23573 1.52036 1.52036 1.55987 1.55988 1.56694 2.54607 2.54607 2.66432 2.66432 2.75861 2.75861 2.81461 3.53271 3.54270 3.54271 3.84964 3.24805863e-06 -9.08015724e-06 1.98735042e-06 2.22219821e+01 5.68923981e+00 1.03107092e+01 1.80445683e-11 -3.03782214e-11 8.03213625e+00 -58.4244 -27.4377 0.0012 0.0018 0.0020 636.5286 637.3947 1375.4573 2443.6977 1 2 3 A A A 636.5636 1375.4573 2443.6977 12.8774 15.9949 12.8774 3.0744 17.8290 45.3077 40.1239 0.0000 788.4811 -0.32 0.80 -0.18 0.12 -0.30 0.07 0.12 -0.30 0.07 -0.00 0.00 -0.00 -0.66 -0.26 0.00 0.66 0.26 0.00 0.82 0.33 0.00 -0.31 -0.12 -0.00 -0.31 -0.12 -0.00 6 8 8 298.150 1.00000 1 2 3 6 8 8 12.00000 15.99491 15.99491 43.98983 0.00000 155.31508 155.31508 0.92818 -0.36456 -0.07471 0.37213 0.90928 0.18634 -0.0 -0.20076 0.97964 1 26651.1 915.87 1978.98 3515.94 0.010151 0.013133 0.014077 -0.002919 -188.435385 -188.432403 -188.431459 -188.448454 8.241 7.034 35.770 0.000 0.000 0.000 0.889 2.981 37.270 0.889 2.981 -1.911 6.463 1.072 0.411 0.220000e+02 1.342423 3.091043 0.102682e+07 6.011496 13.841982 0.224959e-04 -4.647897 -10.702178 0.104997e+01 0.021177 0.048762 0.100000e+01 0.000000 0.000000 0.114679e+08 7.059482 16.255059 0.852780e-01 -1.069163 -2.461839 ThCO2 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 0.0000 0.0000 -18.5615 -15.1014 -14.4383 -1.6531 -0.0000 0.0000 -2.5277 0.9323 1.5954 -1.6531 -0.0000 0.0000 4.6695 -18.2832 0.0000 -0.0679 -7.2135 -0.0000 1.2108 -5.8268 0.0000 -0.0000 -88.9591 -37.3033 -10.4097 -14.2816 0.0000 -14.4964 0.0000 -0.0000 0.0000 -21.3315 -16.0821 -7.8325 -0.0000 -0.0000 -4.5273 0 -188.4455355 0. 0. 0. 3.056E-10 2.027E-4 0.0101509 0.0131327 -188.4324028 -188.4314586 -188.448454 -1.8792977,0.6931495,1.1861483,-1.2290647,-0.0000003,0.0000015 Unknown 0.0000032 -0.0000091 0.000002 2.371636 0.7110856 0. 0.7105327 0.8842008 0. 0. 0. 0.6029467 -1.1858164 -0.355539 -0.0000006 -0.3552733 -0.4421016 -0.0000002 0.0000014 0.0000006 -0.3014734 -1.1858196 -0.3555467 0.0000006 -0.3552594 -0.4420992 0.0000002 -0.0000014 -0.0000006 -0.3014733 22.2219821|5.6892398|10.3107092|0.|0.|8.0321363 -0.000000549 0.000002098 -0.000000442 0.000324249 0.000281721 0.000000221 -0.000323699 -0.000283820 0.000000221 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; Gaussian 16 14-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UTPSSh def2SVP Stability #putpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) scrf=(smd,solvent=acetonitrile) stable=opt geom=check guess=read empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) 0 0 0 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; NProcShared=20 LindaWorkers=c5-31-ib mem=78GB chk=/cluster/work/users/mahikal/chkfile/ThCO2.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) scrf=(smd,solve 1/29=2,38=1,172=1/1 2/12=2,15=3,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3 4/5=1/1 5/5=2,7=128,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,7=128,8=3,17=40,38=6,53=2/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 ThCO2 Redundant internal coordinates found in file. (old form). 1 2 3 12 16 16 12.0000000 15.9949146 15.9949146 0 0 0 3.6000000 5.6000000 5.6000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 3 3 3 1.00e+00 60 F IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0001368375 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.166009 0.000000 1.166009 2.332018 0.000000 767112813010.5411377 11.6198711 11.6198711 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. -0.52611 -0.48561 -0.48530 -0.48529 -0.34490 -0.34489 0.02701 0.02704 0.06816 0.35440 0.43645 0.43653 0.46346 0.75601 0.80757 0.90568 0.90569 1.07272 1.09530 1.09532 1.23573 1.52036 1.52036 1.55987 1.55988 1.56694 2.54607 2.54607 2.66432 2.66432 2.75861 2.75861 2.81461 3.53271 3.54270 3.54271 3.84964 -19.13393 -19.13387 -10.30150 -1.11187 -1.07241 -0.52611 -0.48561 -0.48530 -0.48529 -0.34490 -0.34489 0.02701 0.02704 0.06816 0.35440 0.43645 0.43653 0.46346 0.75601 0.80757 0.90568 0.90569 1.07272 1.09530 1.09532 1.23573 1.52036 1.52036 1.55987 1.55988 1.56694 2.54607 2.54607 2.66432 2.66432 2.75861 2.75861 2.81461 3.53271 3.54270 3.54271 3.84964 0.0000 -0.0000 0.0000 0.0000 -18.5615 -15.1014 -14.4383 -1.6531 -0.0000 0.0000 -2.5277 0.9323 1.5954 -1.6531 -0.0000 0.0000 4.6695 -18.2832 0.0000 -0.0679 -7.2135 -0.0000 1.2108 -5.8268 0.0000 -0.0000 -88.9591 -37.3033 -10.4097 -14.2816 0.0000 -14.4964 0.0000 -0.0000 0.0000 -21.3315 -16.0821 -7.8325 -0.0000 -0.0000 -4.5273 1 open 1 1 1 -188.445535471615 -188.445535472 1 -0.0000 1.871025977767e+02 -5.591978022837e+02 1.255564194581e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 10468982784 LenX= 10468160981 LenY= 10468158515 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. -0.0000 1 2 3 C O O 13 17 17 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1 2 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 2 O 17 1 2 3 C O O 13 17 17 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1 2 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 2 O 17 PT67.500S 2021-04-14T03:12:10.000 -0.52611 -0.48561 -0.48530 -0.48529 -0.34490 -0.34489 0.02701 0.02704 0.06816 0.35440 0.43645 0.43653 0.46346 0.75601 0.80757 0.90568 0.90569 1.07272 1.09530 1.09532 1.23573 1.52036 1.52036 1.55987 1.55988 1.56694 2.54607 2.54607 2.66432 2.66432 2.75861 2.75861 2.81461 3.53271 3.54270 3.54271 3.84964 -19.13393 -19.13387 -10.30150 -1.11187 -1.07241 -0.52611 -0.48561 -0.48530 -0.48529 -0.34490 -0.34489 0.02701 0.02704 0.06816 0.35440 0.43645 0.43653 0.46346 0.75601 0.80757 0.90568 0.90569 1.07272 1.09530 1.09532 1.23573 1.52036 1.52036 1.55987 1.55988 1.56694 2.54607 2.54607 2.66432 2.66432 2.75861 2.75861 2.81461 3.53271 3.54270 3.54271 3.84964 0.0000 -0.0000 0.0000 0.0000 -18.5615 -15.1014 -14.4383 -1.6531 -0.0000 0.0000 -2.5277 0.9323 1.5954 -1.6531 -0.0000 0.0000 4.6695 -18.2832 0.0000 -0.0679 -7.2135 -0.0000 1.2108 -5.8268 0.0000 -0.0000 -88.9591 -37.3033 -10.4097 -14.2816 0.0000 -14.4964 0.0000 -0.0000 0.0000 -21.3315 -16.0821 -7.8325 -0.0000 -0.0000 -4.5273 GINC-C5-31 MAHIKAL 2021-04-14T00:00:00.000 0 ThCO2 0 1 Version=ES64L-G16RevC.01 HF=-188.4455355 S2=0. S2-1=0. S2A=0. RMSD=5.774e-10 Dipole=0.0000032,-0.0000091,0.000002 Quadrupole=-1.8792975,0.6931494,1.1861482,-1.2290646,-0.0000003,0.0000015 PG=Unknown 0 -0.0838553738 0.4035586447 0.0000011629 0 0.9984070891 0.8374775615 -0.0000005814 0 -1.1661240353 -0.0303444162 -0.0000005814 Gaussian 16 14-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UTPSSh Gen SP #p utpssh/gensymmetry=none scf=(maxcycle=128,xqc) scrf=(smd,solvent=acetonitrile)geom=check guess=read empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) 0 0 0 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; NProcShared=20 LindaWorkers=c5-31-ib mem=78GB chk=/cluster/work/users/mahikal/chkfile/ThCO2.chk #p utpssh/gen symmetry=none scf=(maxcycle=128,xqc) scrf=(smd,solvent=a 1/29=2,38=1,172=1/1 2/12=2,15=3,40=1/2 3/5=7,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3 4/5=1/1 5/5=2,7=128,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 ThCO2 Redundant internal coordinates found in file. (old form). 1 2 3 12 16 16 12.0000000 15.9949146 15.9949146 0 0 0 3.6000000 5.6000000 5.6000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) (5D, 7F) 1 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 2 3 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 3 3 3 1.00e+00 60 F Grimme-D3 -0.0001368375 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.166009 0.000000 1.166009 2.332018 0.000000 767112813010.5411377 11.6198711 11.6198711 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.03D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 135 135 135 MxSgAt= 3 MxSgA2= 3. 1 open 1 1 1 -188.565252499618 -188.591074196351 -0.025821696733 -188.669173347416 -0.078099151065 -188.669211013986 -0.000037666570 -188.669231513898 -0.000020499912 -188.669232749528 -0.000001235630 -188.669232776093 -0.000000026565 -188.669232777396 -0.000000001303 -188.669232777403 -0.000000000007 -188.669232777403 0.000000000000 -188.669232777 10 -0.0000 1.879418591222e+02 -5.603072558212e+02 1.256029143443e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 10468982784 LenX= 10421284331 LenY= 10421265665 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. -0.0000 1 2 3 C O O 13 17 17 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1 2 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 2 O 17 PT81.500S 2021-04-14T03:12:16.000 -0.54409 -0.49741 -0.49117 -0.49115 -0.35358 -0.35357 -0.01100 0.01749 0.01751 0.05248 0.06224 0.06227 0.08498 0.10325 0.10326 0.12458 0.19244 0.19325 0.19329 0.26106 0.30972 0.30979 0.33396 0.34572 0.34573 0.37201 0.41228 0.41229 0.47012 0.47015 0.47451 0.52720 0.52721 0.52847 0.52849 0.54519 0.66887 0.78838 0.82665 0.83418 0.83420 0.86603 0.86608 0.88936 0.88937 0.92503 1.05797 1.14944 1.15249 1.15251 1.60089 1.60089 1.60212 1.60215 1.76481 1.79131 1.80086 1.80086 1.88905 1.88906 2.05420 2.31562 2.38672 2.38673 2.50447 2.58852 2.58852 2.82542 2.82543 2.91988 2.91990 2.92069 2.92069 2.98405 2.98407 3.16976 3.28059 3.40317 3.40318 3.63690 3.65444 3.85890 3.85892 4.84677 5.10018 5.10018 5.16773 5.16773 5.23992 5.23992 5.26468 5.83826 5.83826 6.02431 6.13400 6.13400 6.40077 6.40077 6.43085 6.43085 6.50785 6.50786 6.88198 6.88199 6.92686 7.12094 7.12094 7.46609 7.75515 24.22677 44.06563 44.41635 -19.13137 -19.13137 -10.28970 -1.13097 -1.09054 -0.54409 -0.49741 -0.49117 -0.49115 -0.35358 -0.35357 -0.01100 0.01749 0.01751 0.05248 0.06224 0.06227 0.08498 0.10325 0.10326 0.12458 0.19244 0.19325 0.19329 0.26106 0.30972 0.30979 0.33396 0.34572 0.34573 0.37201 0.41228 0.41229 0.47012 0.47015 0.47451 0.52720 0.52721 0.52847 0.52849 0.54519 0.66887 0.78838 0.82665 0.83418 0.83420 0.86603 0.86608 0.88936 0.88937 0.92503 1.05797 1.14944 1.15249 1.15251 1.60089 1.60089 1.60212 1.60215 1.76481 1.79131 1.80086 1.80086 1.88905 1.88906 2.05420 2.31562 2.38672 2.38673 2.50447 2.58852 2.58852 2.82542 2.82543 2.91988 2.91990 2.92069 2.92069 2.98405 2.98407 3.16976 3.28059 3.40317 3.40318 3.63690 3.65444 3.85890 3.85892 4.84677 5.10018 5.10018 5.16773 5.16773 5.23992 5.23992 5.26468 5.83826 5.83826 6.02431 6.13400 6.13400 6.40077 6.40077 6.43085 6.43085 6.50785 6.50786 6.88198 6.88199 6.92686 7.12094 7.12094 7.46609 7.75515 24.22677 44.06563 44.41635 0.0000 -0.0000 0.0000 0.0000 -18.7561 -15.4334 -14.7964 -1.5877 -0.0000 0.0000 -2.4274 0.8952 1.5322 -1.5877 -0.0000 0.0000 4.7185 -18.6851 0.0000 0.0127 -7.3030 -0.0000 1.2408 -5.9713 0.0000 -0.0000 -92.5094 -39.6532 -11.9287 -14.3979 0.0000 -15.0186 0.0000 -0.0000 0.0000 -22.3160 -17.1513 -8.4874 -0.0000 -0.0000 -4.7399 GINC-C5-31 MAHIKAL 2021-04-14T00:00:00.000 0 ThCO2 0 1 Version=ES64L-G16RevC.01 HF=-188.6692328 S2=0. S2-1=0. S2A=0. RMSD=8.714e-09 Dipole=0.0000031,-0.0000089,0.0000019 Quadrupole=-1.8047378,0.6655483,1.1391896,-1.1804178,-0.0000003,0.0000015 PG=Unknown 0 -0.0838553738 0.4035586447 0.0000011629 0 0.9984070891 0.8374775615 -0.0000005814 0 -1.1661240353 -0.0303444162 -0.0000005814