Gaussian 16 4-Jul-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 4 4 17 17 86 (5D, 7F) def2TZVP 3 3 C2H[SGH(H2S2)] C2H[SGH(H2S2)] RM062X def2TZVP FOpt #p m062x def2tzvp opt(vtight,maxstep=1) freq guess=read geom=allcheck 0 0 0 0 64.13 AuxInfo=1/0/N:1;2;3;4/rA:4nS0S0H0H0/rB:;;;/rC:-1.0181,.2548,0;1.0181,-.2548,0;-1.4066,-1.025,0;1.4066,1.025,0; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/kozuch/HSSH_C2h/HSSH_C2h.log chk=HSSH_C2h nproc=64 mem=300gb #p m062x def2tzvp opt(vtight,maxstep=1) freq guess=read geom=allcheck 1/7=1,8=1,18=20,19=15,26=3,29=7,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,71=1,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=1,8=1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,14=-2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/7=1,8=1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Redundant internal coordinates found in file. (old form). 1 2 3 4 32 32 1 1 31.9720718 31.9720718 1.0078250 1.0078250 0 0 1 1 13.6000000 13.6000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "HSSH_C2h.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 1 1 2 2 3 4 2.0989 1.3374 1.3374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 2 1 1 2 3 4 92.8381 92.8381 estimate D2E/DX2|estimate D2E/DX2 D1 3 1 2 4 180.0 estimate|D2E/DX2 0.10000e-02 0.10000e-05 F 34 14 14 34 AG BG AU BU 30 13 13 30 AG BG AU BU 154 96 84.0113926998 2 4.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2289 LenC2= 591 LenP2D= 1958. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 86 RedAO= T EigKep= 5.06D-03 NBF= 30 13 13 30 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 30 13 13 30 Berny optimization. local minimum Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.15351 0.16000 0.16755 0.26631 0.26691 -3.38208146e-12 R1 R2 R3 A1 A2 D1 3.96644 2.52733 2.52733 1.62033 1.62033 3.14159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 3.96645 2.52733 2.52733 1.62033 1.62033 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000003 0.000002 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -2.211937e-12 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 2 2 3 4 2.0989 1.3374 1.3374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 2 1 1 2 3 4 92.838 92.838 -DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.098946 0.000000 1.337408 2.544055 0.000000 2.544055 1.337408 3.480830 0.000000 H2S2 C2H 4 C2H 4 C2 2 0 0 0 0 64.13 AuxInfo=1/0/N:1;2;3;4/rA:4nS0S0H0H0/rB:;;;/rC:0,1.0495,0;0,-1.0495,0;1.3358,1.1157,0;-1.3358,-1.1157,0; 145.7860764 6.9166943 6.6034016 -89.92775 -89.92775 -8.28567 -8.28558 -6.20547 -6.20530 -6.20341 -6.20337 -6.19917 -6.19916 -0.89191 -0.75462 -0.49973 -0.47893 -0.39410 -0.38481 -0.27475 -0.01157 0.02976 0.07437 0.20823 0.22834 0.26094 0.26752 0.28362 0.30357 0.32314 0.32878 0.33234 0.35163 0.42224 0.43433 0.47830 0.56617 0.57374 0.63246 0.65948 0.68895 0.73446 0.94073 1.31689 1.35164 1.39036 1.41166 1.43891 1.43960 1.47001 1.49748 1.49940 1.51869 1.52888 1.55144 1.56249 1.58375 1.58632 1.59023 1.59998 1.74842 1.75620 1.77946 1.78901 1.82128 1.84071 1.85001 1.85621 1.89278 2.00164 2.14164 2.18356 2.18778 2.32451 2.35479 2.43155 2.57348 2.68670 2.84971 2.85751 3.13445 8.86261 8.92792 8.94491 8.99355 9.03646 9.36295 18.64402 18.67573 1-AG. 0.0000 0.0000 0.0000 0.0000 -23.0365 -26.4990 -30.4680 2.7921 0.0000 0.0000 3.6314 0.1688 -3.8002 2.7921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -37.9987 -203.4930 -42.8792 -0.5775 0.0000 0.1443 0.0000 0.0000 0.0000 -39.0510 -14.9480 -47.8833 0.0000 0.0000 -1.8880 0 0 0 0 64.13 AuxInfo=1/0/N:1;2;3;4/rA:4nS0S0H0H0/rB:;;;/rC:-1.0181,.2548,0;1.0181,-.2548,0;-1.4066,-1.025,0;1.4066,1.025,0; 0.000000 2.098950 0.000000 1.337407 2.544056 0.000000 2.544056 1.337407 3.480829 0.000000 H2S2 C2H 4 C2H 4 C2 2 0 0 0 0 64.13 AuxInfo=1/0/N:1;2;3;4/rA:4nS0S0H0H0/rB:;;;/rC:0,1.0495,0;0,-1.0495,0;1.3358,1.1157,0;-1.3358,-1.1157,0; 145.7860311 6.9166668 6.6033765 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= 96 96 96 96 96 MxSgAt= 4 MxSgA2= 4. 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. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2289 LenC2= 591 LenP2D= 1958. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 86 RedAO= T EigKep= 5.06D-03 NBF= 30 13 13 30 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 30 13 13 30 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= 96 96 96 96 96 MxSgAt= 4 MxSgA2= 4. 1 (BU)|(AG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG) (BU)|(AG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BU)|(BG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG)|(AG)|(AU)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG)|(BU)|(BG)|(AG)|(BU)|(AG)|(AG)|(BU)|(BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(AG)|(BU) 4.44089210e-16 4.44089210e-16 9.79946913e-37 1 2 3 4 16 16 1 1 -0.000003982 -0.000006677 0.000000000 0.000003982 0.000006677 0.000000000 0.000007556 -0.000010176 0.000000000 -0.000007556 0.000010176 0.000000000 0.000010176 0.000006070 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -797.559611418697 -797.559611418700 -0.000000000004 -797.559611419 2 7.966076672092e+02 -2.065149260121e+03 3.869707263681e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40263483063 LenY= 40263473406 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. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT168.600S Thu Jul 4 11:09:55 2024 Mulliken charges: 1 1 2 3 4 S S H H -0.169463 -0.169463 0.169463 0.169463 0.00000 -89.92775 -89.92775 -8.28567 -8.28558 -6.20547 -6.20530 -6.20341 -6.20337 -6.19917 -6.19916 -0.89191 -0.75462 -0.49973 -0.47893 -0.39410 -0.38480 -0.27475 -0.01157 0.02976 0.07437 0.20823 0.22834 0.26094 0.26752 0.28362 0.30357 0.32314 0.32878 0.33234 0.35163 0.42224 0.43433 0.47830 0.56617 0.57374 0.63246 0.65948 0.68895 0.73446 0.94073 1.31689 1.35164 1.39036 1.41166 1.43891 1.43960 1.47001 1.49748 1.49940 1.51869 1.52887 1.55144 1.56249 1.58375 1.58632 1.59023 1.59998 1.74842 1.75620 1.77946 1.78901 1.82128 1.84071 1.85001 1.85621 1.89278 2.00164 2.14164 2.18356 2.18778 2.32450 2.35479 2.43155 2.57348 2.68670 2.84971 2.85751 3.13445 8.86261 8.92792 8.94491 8.99355 9.03646 9.36295 18.64401 18.67573 1-AG. Mulliken charges: 1 1 2 3 4 S S H H -0.169463 -0.169463 0.169463 0.169463 0.00000 1-AG. 0.00000000e+00 3.55271368e-15 5.67280210e-33 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -23.0365 -26.4990 -30.4680 2.7921 0.0000 0.0000 3.6314 0.1688 -3.8002 2.7921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -37.9987 -203.4936 -42.8792 -0.5775 0.0000 0.1442 0.0000 0.0000 0.0000 -39.0511 -14.9480 -47.8834 0.0000 0.0000 -1.8880 (BU)|(AG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BU)|(BG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG)|(AG)|(AU)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG)|(BU)|(BG)|(AG)|(BU)|(AG)|(AG)|(BU)|(BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(AG)|(BU) (BU)|(AG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BU)|(BG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG)|(AG)|(AU)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG)|(BU)|(BG)|(AG)|(BU)|(AG)|(AG)|(BU)|(BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(AG)|(BU) (BU)|(AG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG) (BU)|(AG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG) GINC-BHN1097 KOZUCH 2024-07-04T00:00:00.000 0 0,1 S,-1.0180801405,0.254775469,0. S,1.0180801405,-0.254775469,0. H,-1.4065934663,-1.0249573544,0. H,1.4065934663,1.0249573544,0. Version=ES64L-G16RevC.01 @ 0. 0. 1.5703799 -2.8253402 2.4374175 0. 0. Gaussian 16 3 C2H[SGH(H2S2)] RM062X def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVP Freq 0 0 0 0 64.13 AuxInfo=1/0/N:1;2;3;4/rA:4nS0S0H0H0/rB:;;;/rC:-1.0181,.2548,0;1.0181,-.2548,0;-1.4066,-1.025,0;1.4066,1.025,0; Redundant internal coordinates found in file. (old form). 1 2 3 4 32 32 1 1 31.9720718 31.9720718 1.0078250 1.0078250 0 0 1 1 13.6000000 13.6000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "HSSH_C2h.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 1 1 2 2 3 4 2.0989 1.3374 1.3374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 2 1 1 2 3 4 92.838 92.838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 3 1 2 4 180.0 calculate|D2E/DX2|analytically 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. -0.02817 0.13092 0.15874 0.24669 0.27454 0.27617 Angle between quadratic step and forces= 7.26 degrees. 1 2 0.00000137 0.00000000 0.00000000 0.00000000 R1 R2 R3 A1 A2 D1 3.96644 2.52733 2.52733 1.62033 1.62033 3.14159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.96644 2.52733 2.52733 1.62033 1.62033 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000002 0.000001 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -1.561240e-12 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 2 2 3 4 2.0989 1.3374 1.3374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 2 1 1 2 3 4 92.838 92.838 -DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 14 14 34 AG BG AU BU 30 13 13 30 AG BG AU BU 86 154 96 17 17 84.0112551249 4 4 2 4.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 2.098950 0.000000 1.337407 2.544056 0.000000 2.544056 1.337407 3.480829 0.000000 H2S2 C2H 4 C2H 4 C2 2 0 0 0 0 64.13 AuxInfo=1/0/N:1;2;3;4/rA:4nS0S0H0H0/rB:;;;/rC:0,1.0495,0;0,-1.0495,0;1.3358,1.1157,0;-1.3358,-1.1157,0; 145.7860311 6.9166668 6.6033765 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. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2289 LenC2= 591 LenP2D= 1958. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 86 RedAO= T EigKep= 5.06D-03 NBF= 30 13 13 30 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 30 13 13 30 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= 96 96 96 96 96 MxSgAt= 4 MxSgA2= 4. 1 (BU)|(AG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG) (BU)|(AG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BU)|(BG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG)|(AG)|(AU)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG)|(BU)|(BG)|(AG)|(BU)|(AG)|(AG)|(BU)|(BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(AG)|(BU) Closed 1 1 1 -797.559611418700 -797.559611419 1 7.966076645440e+02 -2.065149264413e+03 3.869707333256e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40263483063 LenY= 40263473406 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. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 1165 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=65867380. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.30D-14 1.11D-08 XBig12= 3.46D+01 4.30D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.30D-14 1.11D-08 XBig12= 4.90D+00 9.48D-01. 9 vectors produced by pass 2 Test12= 1.30D-14 1.11D-08 XBig12= 2.97D-01 1.68D-01. 9 vectors produced by pass 3 Test12= 1.30D-14 1.11D-08 XBig12= 6.29D-03 2.92D-02. 9 vectors produced by pass 4 Test12= 1.30D-14 1.11D-08 XBig12= 7.25D-05 2.47D-03. 9 vectors produced by pass 5 Test12= 1.30D-14 1.11D-08 XBig12= 1.01D-06 2.99D-04. 9 vectors produced by pass 6 Test12= 1.30D-14 1.11D-08 XBig12= 5.40D-09 1.66D-05. 4 vectors produced by pass 7 Test12= 1.30D-14 1.11D-08 XBig12= 2.35D-11 1.54D-06. 3 vectors produced by pass 8 Test12= 1.30D-14 1.11D-08 XBig12= 1.80D-13 1.45D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 70 with 9 vectors. FullF1: Do perturbations 1 to 9. Isotropic polarizability for W= 0.000000 35.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 33.653 2.857 50.052 0.000 0.000 24.159 46.944 3.085 65.121 0.000 0.000 32.098 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT224.300S Thu Jul 4 11:09:59 2024 -89.92775 -89.92775 -8.28567 -8.28558 -6.20547 -6.20530 -6.20341 -6.20337 -6.19917 -6.19916 -0.89191 -0.75462 -0.49973 -0.47893 -0.39410 -0.38480 -0.27475 -0.01157 0.02976 0.07437 0.20823 0.22834 0.26094 0.26752 0.28362 0.30357 0.32314 0.32878 0.33234 0.35163 0.42224 0.43433 0.47830 0.56617 0.57374 0.63246 0.65948 0.68895 0.73446 0.94073 1.31689 1.35164 1.39036 1.41167 1.43891 1.43960 1.47001 1.49748 1.49940 1.51869 1.52887 1.55144 1.56249 1.58375 1.58632 1.59023 1.59998 1.74842 1.75620 1.77946 1.78901 1.82128 1.84071 1.85001 1.85621 1.89278 2.00164 2.14164 2.18356 2.18778 2.32450 2.35479 2.43155 2.57348 2.68670 2.84971 2.85751 3.13445 8.86261 8.92792 8.94491 8.99355 9.03646 9.36295 18.64401 18.67573 1-AG. Mulliken charges: 1 1 2 3 4 S S H H -0.169463 -0.169463 0.169463 0.169463 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 S S 0.000000 0.000000 0.00000 1-AG. 2.79293398e-16 -6.45296946e-16 -5.61761549e-33 3.36527945e+01 2.85745438e+00 5.00522647e+01 -6.25210762e-13 4.49251932e-12 2.41594476e+01 -488.9824 -321.3754 -33.5586 -26.2652 0.0031 0.0031 0.0043 521.6745 744.5546 1 2 3 4 5 6 AU|AG|BU|AG|AG|BU -488.9824 521.6742 744.5546 1010.3522 2723.9696 2732.9819 1.0386 21.5043 1.0386 1.0754 1.0387 1.0386 0.1463 3.4481 0.3392 0.6468 4.5411 4.5704 46.8652 0.0000 5.9544 0.0000 0.0000 2.9292 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.71 0.00 0.00 0.71 0.02 0.58 0.00 -0.02 -0.58 0.00 0.03 0.41 0.00 -0.03 -0.41 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.04 0.71 0.00 -0.04 0.71 0.00 0.03 -0.02 0.00 -0.03 0.02 0.00 -0.01 0.71 0.00 0.01 -0.71 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.71 0.03 0.00 -0.71 -0.03 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.71 0.04 0.00 0.71 0.04 0.00 16 16 1 1 298.150 1.00000 1 2 3 4 16 16 1 1 31.97207 31.97207 1.00783 1.00783 65.95979 12.37938 260.92643 273.30582 0.0432 0.99907 0.0 0.99907 -0.0432 0.0 0.0 0.0 1.0 asymmetric 2 6.99663 0.33195 0.31691 145.78603 6.91667 6.60338 46256.8 750.57 1071.25 1453.67 3919.18 3932.15 0.017618 0.020791 0.021735 -0.006516 -797.541993 -797.538821 -797.537876 -797.566128 13.046 8.277 59.460 0.000 0.000 0.000 0.889 2.981 38.478 0.889 2.981 20.029 11.269 2.316 0.953 1 0.877 1.202 0.606 0.993696e+03 2.997253 6.901431 0.126210e+12 11.101094 25.561214 0.887426e-08 -8.051868 -18.540111 1 0.308939e+00 -0.510127 -1.174611 0.112713e+01 0.051973 0.119671 1 0.108774e+01 0.036527 0.084106 0.100000e+01 0.000000 0.000000 0.210559e+08 7.323373 16.862689 0.531800e+04 3.725749 8.578853 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -23.0365 -26.4990 -30.4680 2.7921 0.0000 0.0000 3.6314 0.1688 -3.8002 2.7921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -37.9988 -203.4936 -42.8792 -0.5775 0.0000 0.1442 0.0000 0.0000 0.0000 -39.0511 -14.9480 -47.8834 0.0000 0.0000 -1.8880 (BU)|(AG)|(BU)|(AG)|(BU)|(BU)|(AG)|(AU)|(BU)|(BG)|(AU)|(AG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AG)|(AG)|(BU)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BG)|(AU)|(AG)|(BU)|(AU)|(BU)|(BG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG)|(AG)|(AU)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG)|(BU)|(BG)|(AG)|(BU)|(AG)|(AG)|(BU)|(BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(AG)|(BU) (BU)|(AG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(BU)|(AG)|(AG)|(AU)|(BG) GINC-BHN1097 KOZUCH 2024-07-04T00:00:00.000 0 0,1 S,-1.0180801405,0.254775469,0. S,1.0180801405,-0.254775469,0. H,-1.4065934663,-1.0249573544,0. H,1.4065934663,1.0249573544,0. 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