Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 6-Aug-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 6 6 30 31 192 (5D, 7F) def2TZVP 3 3 C4V[C4(FS),2SGV(F2)] C4V[C4(FS),2SGV(F2)] UwB97XD def2TZVP FOpt #p opt=(calcfc,gdiis) freq uwb97xd scrf=(solvent=diethylether) def2tzvp 127.05701599999999 0 2 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6S5FFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/BCB/wB97XD/TZopt/SF5_Radical.log mem=300GB chk=SF5_Radical.chk #p opt=(calcfc,gdiis) freq uwb97xd scrf=(solvent=diethylether) def2tzv 1/10=4,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=2,72=8,74=-58,116=2,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7//1,2,3,16 1/18=20,19=11,26=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 Title Card Required 1 2 3 4 5 6 32 19 19 19 19 19 31.9720718 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.6278 1.6278 1.6278 1.6278 1.5606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 2 2 2 3 3 4 4 5 1 1 1 1 1 1 1 1 3 5 6 4 6 5 6 6 89.9918 89.9918 89.315 89.9918 89.315 89.9918 89.315 89.315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A9 A10 A11 A12 2 3 2 3 1 1 1 1 4 5 4 5 3 2 3 2 -1 -1 -2 -2 179.9836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9836 178.6301 181.3699 D1 D2 D3 D4 2 2 3 4 1 1 1 1 6 6 6 6 3 5 4 5 -90.0 90.0 -90.0 -90.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 86 28 54 54 A1 A2 B1 B2 72 26 47 47 A1 A2 B1 B2 324 222 413.3799351971 3 4.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 8274 LenC2= 2290 LenP2D= 6268. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 192 RedAO= T EigKep= 1.43D-03 NBF= 72 26 47 47 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 47 47 Berny optimization. local minimum Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.10624 0.10686 0.13026 0.15889 0.15898 0.16191 0.18933 0.20533 0.32038 0.39721 0.44645 0.44645 1 2 0.00032523 0.00000003 0.00000089 0.00000089 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 3.03592 3.03592 3.03592 3.03592 2.91336 1.56998 1.56998 1.59942 1.56998 1.59942 1.56998 1.59942 1.59942 3.13995 3.13995 3.19881 3.08438 -1.57080 1.57080 -1.57080 -1.57080 -0.00021 -0.00021 -0.00021 -0.00021 0.00002 -0.00000 -0.00000 0.00005 -0.00000 0.00005 -0.00000 0.00005 0.00005 -0.00000 -0.00000 0.00010 -0.00010 -0.00000 -0.00000 0.00000 0.00000 -0.00064 -0.00064 -0.00064 -0.00064 -0.00017 -0.00001 -0.00001 0.00014 -0.00001 0.00014 -0.00001 0.00014 0.00014 -0.00002 -0.00002 0.00028 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00068 -0.00068 -0.00068 -0.00068 0.00017 -0.00001 -0.00001 0.00013 -0.00001 0.00013 -0.00001 0.00013 0.00013 -0.00002 -0.00002 0.00027 -0.00027 0.00000 0.00000 0.00000 0.00000 3.03524 3.03524 3.03524 3.03524 2.91353 1.56997 1.56997 1.59955 1.56997 1.59955 1.56997 1.59955 1.59955 3.13994 3.13994 3.19908 3.08411 -1.57080 1.57080 -1.57080 -1.57080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000100 0.000691 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.312726e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.6065 1.6065 1.6065 1.6065 1.5417 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 2 2 2 3 3 4 4 5 1 1 1 1 1 1 1 1 3 5 6 4 6 5 6 6 89.9531 89.9531 91.6398 89.9531 91.6398 89.9531 91.6398 91.6398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A9 A10 A11 2 3 2 1 1 1 4 5 4 3 2 3 -1 -1 -2 179.9062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 179.9062 183.2783 D1 D2 D3 2 2 3 1 1 1 6 6 6 3 5 4 -90.0 90.0 -90.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0009756596 PCM UFF Total charges None Matrix inversion DiethylEther 4.240000 1.829527 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6S5FFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; 0.000000 1.627831 0.000000 1.627831 2.301936 0.000000 1.627831 3.255429 2.301936 0.000000 1.627831 2.301936 3.255429 2.301936 0.000000 1.560592 2.241549 2.241549 2.241549 2.241549 0.000000 F5S(2) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6S5FFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; 3.6270094 3.6270094 2.5100573 -89.38164 -24.88352 -24.86688 -24.86688 -24.86686 -24.86685 -8.36886 -6.31741 -6.31741 -6.31681 -1.46835 -1.36550 -1.36550 -1.35765 -1.32635 -0.91752 -0.74323 -0.74323 -0.73036 -0.63436 -0.62879 -0.62879 -0.61226 -0.57966 -0.55748 -0.55726 -0.55726 -0.53617 -0.53617 -0.51849 -0.41657 0.07583 0.13983 0.13983 0.30473 0.31855 0.31855 0.41112 0.41352 0.41352 0.43150 0.52377 0.54288 0.55914 0.58276 0.58276 0.63388 0.63388 0.64240 0.70531 0.70883 0.72189 0.72189 0.80508 0.84138 0.86493 0.86493 0.87069 0.93397 0.94055 1.07332 1.07332 1.23096 1.35712 1.41612 1.42880 1.42880 1.54402 1.54402 1.56376 1.58033 1.71132 1.71132 1.71366 1.79399 1.99919 2.00583 2.00754 2.00754 2.05418 2.10180 2.11516 2.11516 2.15570 2.27831 2.29596 2.29596 2.30169 2.30169 2.36835 2.50026 2.51531 2.59800 2.64806 2.64806 2.64972 2.66000 2.72377 2.72377 2.73701 2.78812 2.88805 2.88805 3.29428 3.29616 3.29616 3.42943 3.44298 3.47073 3.47073 3.58281 3.58281 3.58452 3.67878 3.70345 3.82222 3.92482 3.92482 3.97109 4.13722 4.42903 5.14794 5.14794 6.83881 6.84108 6.84108 6.84236 6.85467 6.85772 6.86838 6.87111 6.87111 6.87181 6.87181 6.88848 6.88848 6.90447 6.90539 6.90539 6.90540 6.90716 6.90994 6.91184 6.91184 6.92258 6.92258 6.94395 6.94861 6.94959 7.00525 7.02137 7.03082 7.10814 7.10814 7.12935 7.18808 7.28251 7.28251 8.28462 8.28805 8.28805 8.29186 8.33731 8.34860 8.34860 8.35993 8.42957 8.43655 8.48729 8.48729 8.49138 8.62047 8.63104 8.64313 8.64313 8.73375 8.79998 8.79998 8.80974 8.84215 8.85745 8.95869 8.95869 9.32840 9.48453 9.48453 19.87398 56.62665 56.71263 56.90315 57.22960 57.22960 -89.37717 -24.88374 -24.86219 -24.86219 -24.86217 -24.86215 -8.36395 -6.31439 -6.31439 -6.30738 -1.46185 -1.35321 -1.35321 -1.35162 -1.31358 -0.89607 -0.73010 -0.73010 -0.70874 -0.63019 -0.61657 -0.61657 -0.58930 -0.57398 -0.54956 -0.54956 -0.54417 -0.53139 -0.53139 -0.51319 -0.12590 0.08514 0.16564 0.16564 0.31103 0.31858 0.31858 0.41499 0.43426 0.43500 0.43500 0.52815 0.54489 0.56042 0.58496 0.58496 0.63694 0.63694 0.64400 0.70742 0.71480 0.72269 0.72269 0.82700 0.84255 0.86574 0.86574 0.88128 0.93469 0.94114 1.07414 1.07414 1.25502 1.36630 1.42303 1.43640 1.43640 1.55737 1.55737 1.56584 1.59670 1.71968 1.71968 1.72251 1.79583 1.99953 2.00806 2.01059 2.01059 2.06757 2.10297 2.11846 2.11846 2.15937 2.28650 2.30214 2.30214 2.31347 2.31347 2.37357 2.50612 2.52745 2.60906 2.65302 2.65302 2.65594 2.66488 2.73040 2.73040 2.74873 2.79747 2.89910 2.89910 3.29801 3.30038 3.30038 3.43897 3.45304 3.47424 3.47424 3.58636 3.58636 3.58798 3.68678 3.70920 3.82538 3.93118 3.93118 3.98148 4.14687 4.43502 5.15920 5.15920 6.84454 6.84609 6.84609 6.84699 6.85593 6.86051 6.87530 6.87860 6.87860 6.87998 6.87998 6.88850 6.88850 6.90798 6.90888 6.90888 6.90892 6.91059 6.91347 6.91583 6.91583 6.93029 6.93029 6.95471 6.95732 6.95953 7.00942 7.02752 7.04100 7.11455 7.11455 7.14025 7.19504 7.29353 7.29353 8.28507 8.29524 8.29524 8.29917 8.34476 8.35757 8.35757 8.36416 8.43883 8.44862 8.49500 8.49514 8.49514 8.63047 8.64526 8.65451 8.65451 8.74234 8.80670 8.80670 8.82063 8.85752 8.86798 8.96762 8.96762 9.34063 9.49364 9.49364 19.88117 56.63060 56.71656 56.90299 57.23349 57.23349 2-A1. 0.0000 0.0000 0.8103 0.8103 -39.0800 -39.0800 -35.4484 0.0000 -0.0000 -0.0000 -1.2105 -1.2105 2.4210 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.8137 0.0000 -0.0000 -1.9408 0.0000 -0.0000 -1.9408 0.0000 -186.3336 -186.3336 -83.7557 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -60.3435 -44.5104 -44.5104 -0.0000 -0.0000 0.0000 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6S5FFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; 0.000000 1.606539 0.000000 1.606539 2.271059 0.000000 1.606539 3.211763 2.271059 0.000000 1.606539 2.271059 3.211763 2.271059 0.000000 1.541684 2.258210 2.258210 2.258210 2.258210 0.000000 F5S(2) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6S5FFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; 3.6604938 3.6604938 2.5787729 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= 221 220 221 221 221 MxSgAt= 6 MxSgA2= 6. 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 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 8274 LenC2= 2286 LenP2D= 6286. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 192 RedAO= T EigKep= 1.34D-03 NBF= 72 26 47 47 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 47 47 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= 221 221 221 221 221 MxSgAt= 6 MxSgA2= 6. 1 = 1.08D-01 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1) (A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(B2)|(A2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B1)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|Beta|Orbitals: (A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2) (A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(B2)|(A2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B1)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E) 0.7539 Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Direct CPHF calculation. 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. 1803 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=429862062. 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= 18528 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 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 9 vectors produced by pass 0 Test12= 8.21D-14 8.33D-09 XBig12= 2.70D-01 1.09D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.21D-14 8.33D-09 XBig12= 5.17D-02 8.45D-02. 9 vectors produced by pass 2 Test12= 8.21D-14 8.33D-09 XBig12= 1.09D-02 5.88D-02. 9 vectors produced by pass 3 Test12= 8.21D-14 8.33D-09 XBig12= 4.86D-04 8.01D-03. 9 vectors produced by pass 4 Test12= 8.21D-14 8.33D-09 XBig12= 2.29D-05 1.07D-03. 9 vectors produced by pass 5 Test12= 8.21D-14 8.33D-09 XBig12= 8.05D-07 2.38D-04. 9 vectors produced by pass 6 Test12= 8.21D-14 8.33D-09 XBig12= 3.32D-08 4.81D-05. 9 vectors produced by pass 7 Test12= 8.21D-14 8.33D-09 XBig12= 1.50D-09 9.92D-06. 9 vectors produced by pass 8 Test12= 8.21D-14 8.33D-09 XBig12= 4.53D-11 1.68D-06. 7 vectors produced by pass 9 Test12= 8.21D-14 8.33D-09 XBig12= 9.96D-13 2.28D-07. 4 vectors produced by pass 10 Test12= 8.21D-14 8.33D-09 XBig12= 3.01D-14 5.38D-08. 1 vectors produced by pass 11 Test12= 8.21D-14 8.33D-09 XBig12= 9.91D-16 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 93 with 9 vectors. FullF1: Do perturbations 4 to 12. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 33.173 -0.000 33.173 0.000 0.000 23.345 1 2 3 4 5 6 S F F F F F 33 19 19 19 19 19 2.14953 0.06254 0.06254 0.06254 0.06254 0.00012 738.30529 263.14634 263.14634 263.14634 263.14634 0.52418 263.44569 93.89716 93.89716 93.89716 93.89716 0.18704 246.27214 87.77617 87.77617 87.77617 87.77617 0.17485 1 2 3 4 5 6 -0.975603 -0.530359 0.621801 -0.530359 0.621801 0.009943 -0.975603 0.621801 -0.530359 0.621801 -0.530359 0.009943 1.951206 -0.091442 -0.091442 -0.091442 -0.091442 -0.019887 1 2 3 4 5 6 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.714833 -0.000000 -0.714833 0.000000 0.000000 -0.714833 0.000000 0.714833 -0.000000 0.000000 1.0 0.0025 0.0 -0.0025 1.0 -0.0 -0.0 0.0 1.0 -0.9756 -0.9756 1.9512 -39.999 -39.999 79.998 -14.273 -14.273 28.545 -13.342 -13.342 26.684 1 S 33 -0.0 0.5261 0.8504 1.0 0.0 0.0 0.0 0.8504 -0.5261 -0.5337 -0.5304 1.064 -268.024 -266.36 534.384 -95.638 -95.044 190.682 -89.403 -88.848 178.251 2 F 19 -0.5261 0.0 0.8504 0.0 1.0 -0.0 0.8504 0.0 0.5261 -0.5337 -0.5304 1.064 -268.024 -266.36 534.384 -95.638 -95.044 190.682 -89.403 -88.848 178.251 3 F 19 0.0 -0.5261 0.8504 1.0 0.0 -0.0 0.0 0.8504 0.5261 -0.5337 -0.5304 1.064 -268.024 -266.36 534.384 -95.638 -95.044 190.682 -89.403 -88.848 178.251 4 F 19 0.5261 -0.0 0.8504 0.0 1.0 0.0 0.8504 0.0 -0.5261 -0.5337 -0.5304 1.064 -268.024 -266.36 534.384 -95.638 -95.044 190.682 -89.403 -88.848 178.251 5 F 19 3.29670464e-15 8.70302021e-16 3.18795070e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 16 9 9 9 9 9 0.000000000 0.000000000 0.045917702 0.000000000 -0.013245303 -0.010378851 -0.013245303 -0.000000000 -0.010378851 0.000000000 0.013245303 -0.010378851 0.013245303 -0.000000000 -0.010378851 0.000000000 0.000000000 -0.004402300 0.045917702 0.013458681 (Enter /home/kwy/g16/l716.exe) 0.7532 open 1 1 1 -897.404463566425 -897.404491402076 -0.000027835651 -897.404493377386 -0.000001975310 -897.404493942229 -0.000000564843 -897.404494051474 -0.000000109246 -897.404494079089 -0.000000027614 -897.404494083361 -0.000000004272 -897.404494083814 -0.000000000452 -897.404494083879 -0.000000000065 -897.404494083879 -0.000000000000 -897.404494084 10 0.7533 8.951442857642e+02 -2.970760929971e+03 7.609464831120e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40178654018 LenY= 40178604293 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. 0.7533 (Enter /home/kwy/g16/l716.exe) 1 2 3 4 5 6 S F F F F F 33 19 19 19 19 19 2.26937 0.08576 0.08576 0.08576 0.08576 0.00014 779.46700 360.81067 360.81067 360.81067 360.81067 0.57950 278.13321 128.74622 128.74622 128.74622 128.74622 0.20678 260.00220 120.35348 120.35348 120.35348 120.35348 0.19330 1 2 3 4 5 6 -0.985658 -0.508828 0.657554 -0.508828 0.657554 0.004699 -0.985658 0.657554 -0.508828 0.657554 -0.508828 0.004699 1.971316 -0.148727 -0.148727 -0.148727 -0.148727 -0.009398 1 2 3 4 5 6 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.651983 0.000000 -0.651983 0.000000 -0.000000 -0.651983 0.000000 0.651983 -0.000000 -0.000000 1.0 0.004 0.0 -0.004 1.0 0.0 -0.0 -0.0 1.0 -0.9857 -0.9857 1.9713 -40.411 -40.411 80.822 -14.42 -14.42 28.839 -13.48 -13.48 26.959 1 S 33 0.0 0.4869 0.8735 1.0 -0.0 0.0 0.0 0.8735 -0.4869 -0.5121 -0.5088 1.021 -257.21 -255.546 512.756 -91.779 -91.185 182.964 -85.796 -85.241 171.037 2 F 19 -0.4869 0.0 0.8735 0.0 1.0 -0.0 0.8735 0.0 0.4869 -0.5121 -0.5088 1.021 -257.21 -255.546 512.756 -91.779 -91.185 182.964 -85.796 -85.241 171.037 3 F 19 0.0 -0.4869 0.8735 1.0 0.0 -0.0 0.0 0.8735 0.4869 -0.5121 -0.5088 1.021 -257.21 -255.546 512.756 -91.779 -91.185 182.964 -85.796 -85.241 171.037 4 F 19 0.4869 -0.0 0.8735 0.0 1.0 0.0 0.8735 0.0 -0.4869 -0.5121 -0.5088 1.021 -257.21 -255.546 512.756 -91.779 -91.185 182.964 -85.796 -85.241 171.037 5 F 19 PT1937.300S Sun Aug 6 19:32:18 2023 -89.37458 -24.89608 -24.86483 -24.86483 -24.86481 -24.86480 -8.36242 -6.31102 -6.31102 -6.31012 -1.47996 -1.37134 -1.37014 -1.37014 -1.32764 -0.91386 -0.74667 -0.74667 -0.73943 -0.63943 -0.63486 -0.63486 -0.61370 -0.58754 -0.55751 -0.55751 -0.55739 -0.54421 -0.54421 -0.51633 -0.38974 0.08565 0.16657 0.16657 0.30909 0.32260 0.32260 0.40281 0.42029 0.42029 0.44330 0.52494 0.54266 0.55914 0.58007 0.58007 0.63276 0.63276 0.63378 0.70669 0.72293 0.72293 0.72654 0.83330 0.84265 0.86148 0.86148 0.89703 0.92381 0.94209 1.08295 1.08295 1.23823 1.34499 1.42444 1.43197 1.43197 1.54690 1.54690 1.57755 1.61369 1.69840 1.72602 1.72602 1.78975 1.98640 2.00848 2.01135 2.01135 2.04751 2.09003 2.11866 2.11866 2.18017 2.31183 2.31183 2.31281 2.36658 2.36658 2.38175 2.49989 2.50761 2.63789 2.64493 2.64493 2.66277 2.66844 2.73659 2.73659 2.76723 2.80861 2.90806 2.90806 3.28700 3.28700 3.29348 3.46887 3.47405 3.48430 3.48430 3.57916 3.57916 3.61324 3.68884 3.69268 3.85315 3.94817 3.94817 3.99576 4.16390 4.44429 5.19774 5.19774 6.81998 6.81998 6.83272 6.83548 6.84530 6.84965 6.86583 6.86583 6.86641 6.87321 6.87321 6.87644 6.87644 6.90323 6.90435 6.90442 6.90442 6.90620 6.90836 6.91100 6.91100 6.92451 6.92451 6.94994 6.95594 6.96118 7.00931 7.04868 7.05759 7.12409 7.12409 7.14502 7.19243 7.31635 7.31635 8.27198 8.29159 8.29159 8.29542 8.34838 8.35258 8.35874 8.35874 8.44567 8.45806 8.48301 8.48301 8.50750 8.63290 8.67192 8.67587 8.67587 8.73751 8.80685 8.81669 8.81669 8.84932 8.87548 8.92265 8.92265 9.36270 9.57554 9.57554 20.02923 56.66547 56.72400 56.92688 57.28177 57.28177 -89.36988 -24.89627 -24.86023 -24.86023 -24.86022 -24.86020 -8.35721 -6.30773 -6.30773 -6.30030 -1.47379 -1.36484 -1.35822 -1.35822 -1.31536 -0.89420 -0.73468 -0.73468 -0.71774 -0.63534 -0.62361 -0.62361 -0.59290 -0.58124 -0.55040 -0.55040 -0.54414 -0.53846 -0.53846 -0.51116 -0.09365 0.09507 0.18867 0.18867 0.31558 0.32291 0.32291 0.40701 0.44578 0.44578 0.44628 0.52872 0.54465 0.56040 0.58240 0.58240 0.63563 0.63578 0.63578 0.70859 0.72372 0.72372 0.73137 0.84382 0.85463 0.86223 0.86223 0.90686 0.92444 0.94264 1.08378 1.08378 1.26085 1.35450 1.43162 1.43954 1.43954 1.56059 1.56059 1.57935 1.63740 1.70384 1.73389 1.73389 1.79265 1.98676 2.01027 2.01413 2.01413 2.06300 2.09103 2.12096 2.12096 2.18363 2.31936 2.31936 2.32093 2.37956 2.37956 2.38747 2.51056 2.51387 2.64914 2.64914 2.64935 2.66776 2.67373 2.74399 2.74399 2.77900 2.81850 2.91854 2.91854 3.29157 3.29157 3.29710 3.47790 3.48271 3.48740 3.48740 3.58245 3.58245 3.61695 3.69628 3.69754 3.85665 3.95412 3.95412 4.00667 4.17556 4.45045 5.20785 5.20785 6.82527 6.82527 6.83476 6.84298 6.84638 6.85217 6.87237 6.87237 6.87283 6.87637 6.87637 6.88041 6.88041 6.90668 6.90773 6.90773 6.90773 6.90950 6.91181 6.91434 6.91434 6.93266 6.93266 6.95923 6.96506 6.96874 7.01436 7.05455 7.06713 7.13049 7.13049 7.15559 7.20006 7.32637 7.32637 8.27256 8.29889 8.29889 8.30201 8.35551 8.35579 8.36659 8.36659 8.45377 8.47023 8.49156 8.49156 8.51300 8.64224 8.68391 8.68626 8.68626 8.74588 8.81839 8.82443 8.82443 8.86454 8.88568 8.93052 8.93052 9.37509 9.58418 9.58418 20.03672 56.66932 56.72786 56.92677 57.28557 57.28557 2-A1. 2-A1. 1.33226763e-15 7.56010790e-16 1.25409171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 0.3188 0.3188 -38.9424 -38.9424 -35.4543 -0.0000 0.0000 -0.0000 -1.1627 -1.1627 2.3254 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -1.1661 0.0000 0.0000 -1.8579 0.0000 0.0000 -1.8579 -0.0000 -182.0880 -182.0880 -85.2472 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -58.8142 -43.9466 -43.9466 0.0000 0.0000 0.0000 (A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|Beta|Orbitals: (A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E) (A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|Beta|Orbitals: (A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E) (A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(A1) (A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2) (A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1) (A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2) 0 2-A1 -897.4044941 0.753309 0. 0.750008 1.298E-9 1.087E-4 -0.8644218,-0.8644218,1.7288437,0.,0.,0. C04V [C4(F1S1),2SGV(F2)] 0. 0. -0.1254092 0.000000000 -0.000000000 0.000156819 -0.000000000 -0.000211725 -0.000045018 -0.000211725 0.000000000 -0.000045018 0.000000000 0.000211725 -0.000045018 0.000211725 0.000000000 -0.000045018 0.000000000 -0.000000000 0.000023253 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6S5FFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 3 C4V[C4(FS),2SGV(F2)] UwB97XD def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2TZVP Freq 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6S5FFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 32 19 19 19 19 19 31.9720718 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "SF5_Radical.chk" Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.6065 1.6065 1.6065 1.6065 1.5417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 2 2 2 3 3 4 4 5 1 1 1 1 1 1 1 1 3 5 6 4 6 5 6 6 89.9531 89.9531 91.6398 89.9531 91.6398 89.9531 91.6398 91.6398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A9 A10 A11 A12 2 3 2 3 1 1 1 1 4 5 4 5 3 2 3 2 -1 -1 -2 -2 179.9062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9062 183.2783 176.7217 D1 D2 D3 D4 2 2 3 4 1 1 1 1 6 6 6 6 3 5 4 5 -90.0 90.0 -90.0 -90.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.11506 0.11543 0.12139 0.17285 0.18523 0.18525 0.20284 0.23577 0.31757 0.41354 0.41515 0.41520 Angle between quadratic step and forces= 3.95 degrees. 1 2 0.00032670 0.00000003 0.00000003 0.00000001 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 3.03592 3.03592 3.03592 3.03592 2.91336 1.56998 1.56998 1.59942 1.56998 1.59942 1.56998 1.59942 1.59942 3.13995 3.13995 3.19881 3.08438 -1.57080 1.57080 -1.57080 -1.57080 -0.00021 -0.00021 -0.00021 -0.00021 0.00002 -0.00000 -0.00000 0.00005 -0.00000 0.00005 -0.00000 0.00005 0.00005 -0.00000 -0.00000 0.00010 -0.00010 -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 0.00000 -0.00068 -0.00068 -0.00068 -0.00068 0.00013 -0.00001 -0.00001 0.00014 -0.00001 0.00014 -0.00001 0.00014 0.00014 -0.00002 -0.00002 0.00028 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00068 -0.00068 -0.00068 -0.00068 0.00013 -0.00001 -0.00001 0.00014 -0.00001 0.00014 -0.00001 0.00014 0.00014 -0.00002 -0.00002 0.00028 -0.00028 0.00000 0.00000 0.00000 0.00000 3.03524 3.03524 3.03524 3.03524 2.91349 1.56997 1.56997 1.59956 1.56997 1.59956 1.56997 1.59956 1.59956 3.13994 3.13994 3.19909 3.08409 -1.57080 1.57080 -1.57080 -1.57080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000100 0.000695 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.326859e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.6065 1.6065 1.6065 1.6065 1.5417 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 2 2 2 3 3 4 4 5 1 1 1 1 1 1 1 1 3 5 6 4 6 5 6 6 89.9531 89.9531 91.6398 89.9531 91.6398 89.9531 91.6398 91.6398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A9 A10 A11 2 3 2 1 1 1 4 5 4 3 2 3 -1 -1 -2 179.9062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 179.9062 183.2783 D1 D2 D3 2 2 3 1 1 1 6 6 6 3 5 4 -90.0 90.0 -90.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 86 28 54 54 A1 A2 B1 B2 72 26 47 47 A1 A2 B1 B2 192 324 222 31 30 417.2666423008 6 6 3 4.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0009752904 PCM UFF Total charges None Matrix inversion DiethylEther 4.240000 1.829527 0.000000 1.606539 0.000000 1.606539 2.271059 0.000000 1.606539 3.211763 2.271059 0.000000 1.606539 2.271059 3.211763 2.271059 0.000000 1.541684 2.258210 2.258210 2.258210 2.258210 0.000000 F5S(2) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6S5FFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; 3.6604938 3.6604938 2.5787729 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 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 8274 LenC2= 2286 LenP2D= 6286. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 192 RedAO= T EigKep= 1.34D-03 NBF= 72 26 47 47 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 47 47 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= 221 221 221 221 221 MxSgAt= 6 MxSgA2= 6. 1 Alpha Occupied (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (B1) (A1) (B2) (B1) (E) (E) (E) (E) (A1) (B2) (E) (E) (A1) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (E) (E) (B1) (A1) (A1) (E) (E) (B2) (B1) (A2) (E) (E) (A1) (B2) (E) (E) (A2) (E) (E) (B1) (E) (E) (B2) (A1) (A1) (A1) (E) (E) (B1) (B2) (E) (E) (B2) (A1) (E) (E) (E) (E) (A2) (A1) (B2) (E) (E) (E) (E) (B1) (B2) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (E) (E) (A1) (A2) (B1) (B2) (E) (E) (A2) (E) (E) (E) (E) (B1) (B2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (B1) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (B1) (E) (E) (A2) (B1) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (B2) (B1) (E) (E) (A1) (E) (E) (A1) (A1) (B2) (A1) (E) (E) Beta Occupied (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (B1) (A1) (B2) (B1) (E) (E) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (A1) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (E) (E) (B1) (A1) (A1) (E) (E) (B2) (B1) (A2) (E) (E) (A1) (B2) (E) (E) (A2) (E) (E) (B1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B1) (B2) (E) (E) (B2) (A1) (E) (E) (E) (E) (A2) (A1) (B2) (E) (E) (E) (E) (B1) (B2) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (E) (E) (A1) (A2) (B1) (B2) (E) (E) (A2) (E) (E) (E) (E) (B1) (E) (E) (B2) (A2) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (B1) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (B1) (E) (E) (A2) (B1) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (B2) (B1) (E) (E) (A1) (E) (E) (A1) (A1) (B2) (A1) (E) (E) open 1 1 1 -897.404494083881 -897.404494084 1 0.7533 8.951442858994e+02 -2.970760930154e+03 7.609464831607e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40178654018 LenY= 40178604293 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. 0.7533 Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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. 1803 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=429862062. 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= 18528 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 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 8.21D-14 8.33D-09 XBig12= 1.90D+01 1.72D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.21D-14 8.33D-09 XBig12= 3.41D+00 3.24D-01. 12 vectors produced by pass 2 Test12= 8.21D-14 8.33D-09 XBig12= 2.40D-01 2.35D-01. 12 vectors produced by pass 3 Test12= 8.21D-14 8.33D-09 XBig12= 9.47D-03 2.73D-02. 12 vectors produced by pass 4 Test12= 8.21D-14 8.33D-09 XBig12= 3.36D-04 5.81D-03. 12 vectors produced by pass 5 Test12= 8.21D-14 8.33D-09 XBig12= 1.36D-05 1.53D-03. 12 vectors produced by pass 6 Test12= 8.21D-14 8.33D-09 XBig12= 2.96D-07 1.95D-04. 12 vectors produced by pass 7 Test12= 8.21D-14 8.33D-09 XBig12= 4.15D-09 1.76D-05. 10 vectors produced by pass 8 Test12= 8.21D-14 8.33D-09 XBig12= 8.20D-11 2.56D-06. 8 vectors produced by pass 9 Test12= 8.21D-14 8.33D-09 XBig12= 1.10D-12 2.01D-07. 3 vectors produced by pass 10 Test12= 8.21D-14 8.33D-09 XBig12= 1.75D-14 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 117 with 12 vectors. FullF1: Do perturbations 1 to 12. Isotropic polarizability for W= 0.000000 29.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 32.401 -0.000 32.401 0.000 0.000 22.866 31.561 -0.000 31.561 -0.000 0.000 23.005 1 2 3 4 5 6 S F F F F F 33 19 19 19 19 19 2.26937 0.08576 0.08576 0.08576 0.08576 0.00014 779.46693 360.81074 360.81074 360.81074 360.81074 0.57931 278.13318 128.74624 128.74624 128.74624 128.74624 0.20671 260.00218 120.35351 120.35351 120.35351 120.35351 0.19324 1 2 3 4 5 6 -0.985658 -0.508828 0.657555 -0.508828 0.657555 0.004699 -0.985658 0.657555 -0.508828 0.657555 -0.508828 0.004699 1.971316 -0.148727 -0.148727 -0.148727 -0.148727 -0.009398 1 2 3 4 5 6 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.651983 -0.000000 -0.651983 0.000000 -0.000000 -0.651983 0.000000 0.651983 -0.000000 0.000000 1.0 -0.0 0.0 0.0 1.0 0.0 -0.0 -0.0 1.0 -0.9857 -0.9857 1.9713 -40.411 -40.411 80.822 -14.42 -14.42 28.839 -13.48 -13.48 26.959 1 S 33 -0.0 0.4869 0.8735 1.0 0.0 0.0 0.0 0.8735 -0.4869 -0.5121 -0.5088 1.021 -257.209 -255.546 512.756 -91.779 -91.185 182.964 -85.796 -85.241 171.037 2 F 19 -0.4869 0.0 0.8735 0.0 1.0 -0.0 0.8735 0.0 0.4869 -0.5121 -0.5088 1.021 -257.209 -255.546 512.756 -91.779 -91.185 182.964 -85.796 -85.241 171.037 3 F 19 0.0 -0.4869 0.8735 1.0 0.0 -0.0 0.0 0.8735 0.4869 -0.5121 -0.5088 1.021 -257.209 -255.546 512.756 -91.779 -91.185 182.964 -85.796 -85.241 171.037 4 F 19 0.4869 -0.0 0.8735 0.0 1.0 0.0 0.8735 0.0 -0.4869 -0.5121 -0.5088 1.021 -257.209 -255.546 512.756 -91.779 -91.185 182.964 -85.796 -85.241 171.037 5 F 19 (Enter /home/kwy/g16/l716.exe) PT1141.300S Sun Aug 6 19:32:42 2023 -89.37458 -24.89608 -24.86483 -24.86483 -24.86481 -24.86480 -8.36242 -6.31102 -6.31102 -6.31012 -1.47996 -1.37134 -1.37014 -1.37014 -1.32764 -0.91386 -0.74667 -0.74667 -0.73943 -0.63943 -0.63486 -0.63486 -0.61370 -0.58754 -0.55751 -0.55751 -0.55739 -0.54421 -0.54421 -0.51633 -0.38974 0.08565 0.16657 0.16657 0.30909 0.32260 0.32260 0.40281 0.42029 0.42029 0.44330 0.52494 0.54266 0.55914 0.58007 0.58007 0.63276 0.63276 0.63378 0.70669 0.72293 0.72293 0.72654 0.83330 0.84265 0.86148 0.86148 0.89703 0.92381 0.94209 1.08295 1.08295 1.23823 1.34499 1.42444 1.43197 1.43197 1.54690 1.54690 1.57755 1.61369 1.69840 1.72602 1.72602 1.78975 1.98640 2.00848 2.01135 2.01135 2.04751 2.09003 2.11866 2.11866 2.18017 2.31183 2.31183 2.31281 2.36658 2.36658 2.38175 2.49989 2.50761 2.63789 2.64493 2.64493 2.66277 2.66844 2.73659 2.73659 2.76723 2.80861 2.90806 2.90806 3.28700 3.28700 3.29348 3.46887 3.47405 3.48430 3.48430 3.57916 3.57916 3.61324 3.68884 3.69268 3.85315 3.94817 3.94817 3.99576 4.16390 4.44429 5.19774 5.19774 6.81998 6.81998 6.83272 6.83548 6.84530 6.84965 6.86583 6.86583 6.86641 6.87321 6.87321 6.87644 6.87644 6.90323 6.90435 6.90442 6.90442 6.90620 6.90836 6.91100 6.91100 6.92451 6.92451 6.94994 6.95594 6.96118 7.00931 7.04868 7.05759 7.12409 7.12409 7.14502 7.19243 7.31635 7.31635 8.27198 8.29159 8.29159 8.29542 8.34838 8.35258 8.35874 8.35874 8.44567 8.45806 8.48301 8.48301 8.50750 8.63290 8.67192 8.67587 8.67587 8.73751 8.80685 8.81669 8.81669 8.84932 8.87548 8.92265 8.92265 9.36270 9.57554 9.57554 20.02923 56.66547 56.72400 56.92688 57.28177 57.28177 -89.36988 -24.89627 -24.86023 -24.86023 -24.86022 -24.86020 -8.35721 -6.30773 -6.30773 -6.30030 -1.47379 -1.36484 -1.35822 -1.35822 -1.31536 -0.89420 -0.73468 -0.73468 -0.71774 -0.63534 -0.62361 -0.62361 -0.59290 -0.58124 -0.55040 -0.55040 -0.54414 -0.53846 -0.53846 -0.51116 -0.09365 0.09507 0.18867 0.18867 0.31558 0.32291 0.32291 0.40701 0.44578 0.44578 0.44628 0.52872 0.54465 0.56040 0.58240 0.58240 0.63563 0.63578 0.63578 0.70859 0.72372 0.72372 0.73137 0.84382 0.85463 0.86223 0.86223 0.90686 0.92444 0.94264 1.08378 1.08378 1.26085 1.35450 1.43162 1.43954 1.43954 1.56059 1.56059 1.57935 1.63740 1.70384 1.73389 1.73389 1.79265 1.98676 2.01027 2.01413 2.01413 2.06300 2.09103 2.12096 2.12096 2.18363 2.31936 2.31936 2.32093 2.37956 2.37956 2.38747 2.51056 2.51387 2.64914 2.64914 2.64935 2.66776 2.67373 2.74399 2.74399 2.77900 2.81850 2.91854 2.91854 3.29157 3.29157 3.29710 3.47790 3.48271 3.48740 3.48740 3.58245 3.58245 3.61695 3.69628 3.69754 3.85665 3.95412 3.95412 4.00667 4.17556 4.45045 5.20785 5.20785 6.82527 6.82527 6.83476 6.84298 6.84638 6.85217 6.87237 6.87237 6.87283 6.87637 6.87637 6.88041 6.88041 6.90668 6.90773 6.90773 6.90773 6.90950 6.91181 6.91434 6.91434 6.93266 6.93266 6.95923 6.96506 6.96874 7.01436 7.05455 7.06713 7.13049 7.13049 7.15559 7.20006 7.32637 7.32637 8.27256 8.29889 8.29889 8.30201 8.35551 8.35579 8.36659 8.36659 8.45377 8.47023 8.49156 8.49156 8.51300 8.64224 8.68391 8.68626 8.68626 8.74588 8.81839 8.82443 8.82443 8.86454 8.88568 8.93052 8.93052 9.37509 9.58418 9.58418 20.03672 56.66932 56.72786 56.92677 57.28557 57.28557 2-A1. 8.07792026e-16 2.58993873e-15 1.25409164e-01 3.24011321e+01 -5.19829129e-12 3.24011321e+01 2.48005135e-12 2.79070920e-08 2.28661861e+01 -27.2036 -27.2035 -19.4349 -0.0019 0.0020 0.0027 234.3111 352.2192 352.2192 1 2 3 4 5 6 7 8 9 10 11 12 B2|E|E|B1|E|E|A1|B2|A1|E|E|A1 234.3111 352.2170 352.2170 456.9142 520.7859 520.7859 544.7937 572.6118 632.4453 781.1339 781.1339 884.3740 18.9984 19.1073 19.1073 18.9984 19.4771 19.4771 21.6413 18.9984 19.1130 26.0052 26.0052 23.0418 0.6145 1.3966 1.3966 2.3369 3.1124 3.1124 3.7844 3.6702 4.5043 9.3489 9.3489 10.6179 0.0000 0.0042 0.0042 0.0000 1.5810 1.5810 43.7639 0.0000 16.4663 659.2204 659.2204 192.5113 -0.00 -0.00 -0.00 0.00 -0.01 0.50 -0.01 0.00 -0.50 0.00 0.01 0.50 0.01 0.00 -0.50 -0.00 -0.00 -0.00 0.00 -0.09 0.00 -0.00 -0.18 0.26 0.00 0.52 0.00 -0.00 -0.18 -0.26 0.00 0.52 -0.00 0.00 -0.51 0.00 -0.09 -0.00 0.00 0.52 -0.00 0.00 -0.18 0.00 -0.26 0.52 -0.00 -0.00 -0.18 0.00 0.26 -0.51 -0.00 0.00 0.00 -0.00 0.00 0.50 -0.00 -0.00 0.00 -0.50 -0.00 -0.50 0.00 0.00 0.00 0.50 0.00 -0.00 0.00 -0.00 -0.00 -0.19 -0.00 0.00 -0.40 -0.29 -0.00 0.26 0.00 0.00 -0.40 0.29 -0.00 0.26 -0.00 0.00 0.59 -0.00 -0.19 0.00 -0.00 0.26 0.00 0.00 -0.40 -0.00 0.29 0.26 0.00 -0.00 -0.40 -0.00 -0.29 0.59 -0.00 -0.00 -0.00 -0.00 0.45 0.00 -0.04 -0.34 0.04 0.00 -0.34 0.00 0.04 -0.34 -0.04 0.00 -0.34 0.00 0.00 0.58 0.00 -0.00 0.00 -0.00 0.50 0.01 0.50 0.00 -0.01 -0.00 -0.50 0.01 -0.50 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.09 0.00 0.48 -0.02 -0.48 0.00 -0.02 0.00 -0.48 -0.02 0.48 0.00 -0.02 0.00 -0.00 0.23 0.73 0.00 0.00 -0.11 -0.00 0.00 -0.46 -0.00 -0.03 -0.11 -0.00 -0.00 -0.46 -0.00 0.03 -0.09 -0.00 0.00 -0.00 0.73 0.00 0.00 -0.46 0.03 0.00 -0.11 0.00 0.00 -0.46 -0.03 0.00 -0.11 -0.00 0.00 -0.09 0.00 -0.00 -0.00 -0.56 -0.00 -0.14 0.04 0.14 0.00 0.04 -0.00 0.14 0.04 -0.14 0.00 0.04 -0.00 -0.00 0.78 16 9 9 9 9 9 298.150 1.00000 1 2 3 4 5 6 16 9 9 9 9 9 31.97207 18.99840 18.99840 18.99840 18.99840 18.99840 126.96409 493.03216 493.03216 699.84496 -0.63543 0.77216 0.0 0.77216 0.63543 0.0 -0.0 -0.0 1.0 4 0.17568 0.17568 0.12376 3.66049 3.66049 2.57877 39678.5 337.12 506.76 506.76 657.40 749.29 749.29 783.84 823.86 909.95 1123.88 1123.88 1272.42 0.015113 0.020585 0.021529 -0.013574 -897.389381 -897.383909 -897.382965 -897.418068 12.917 19.737 73.882 0.000 0.000 1.377 0.889 2.981 40.430 0.889 2.981 23.879 11.140 13.775 8.196 1 0.654 1.788 1.846 2 0.729 1.571 1.156 3 0.729 1.571 1.156 4 0.815 1.346 0.775 5 0.876 1.204 0.608 6 0.876 1.204 0.608 7 0.900 1.151 0.555 8 0.929 1.090 0.499 0.175279e+07 6.243729 14.376717 0.156710e+14 13.195098 30.382836 0.422242e-06 -6.374438 -14.677687 1 0.838986e+00 -0.076245 -0.175561 2 0.523068e+00 -0.281442 -0.648045 3 0.523067e+00 -0.281442 -0.648045 4 0.373202e+00 -0.428056 -0.985636 5 0.309719e+00 -0.509032 -1.172090 6 0.309719e+00 -0.509032 -1.172090 7 0.289496e+00 -0.538358 -1.239615 8 0.268084e+00 -0.571730 -1.316456 0.377512e+01 0.576931 1.328433 1 0.147668e+01 0.169285 0.389794 2 0.122360e+01 0.087640 0.201799 3 0.122360e+01 0.087640 0.201799 4 0.112392e+01 0.050736 0.116825 5 0.108815e+01 0.036691 0.084483 6 0.108815e+01 0.036691 0.084483 7 0.107776e+01 0.032522 0.074886 8 0.106733e+01 0.028301 0.065165 0.200000e+01 0.301030 0.693147 0.562309e+08 7.749975 17.844977 0.369115e+05 4.567162 10.516279 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.3188 0.3188 -38.9424 -38.9424 -35.4543 0.0000 0.0000 0.0000 -1.1627 -1.1627 2.3254 0.0000 0.0000 0.0000 -0.0000 0.0000 -1.1661 -0.0000 -0.0000 -1.8579 0.0000 -0.0000 -1.8579 0.0000 -182.0880 -182.0880 -85.2472 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -58.8142 -43.9466 -43.9466 -0.0000 0.0000 0.0000 (A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|Beta|Orbitals: (A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E) (A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1) (A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2) 0 2-A1 -897.4044941 0.753309 0. 0.750008 3.083E-10 1.087E-4 0.0151127 0.0205852 -0.8644218,-0.8644218,1.7288436,0.,0.,0. C04V [C4(F1S1),2SGV(F2)] 0. 0. -0.1254092 3.8467633 0. 0. 0. 3.8467633 0. 0. 0. 2.3989177 -0.3819878 0. 0. 0. -1.343065 0.0724453 0. -0.119532 -0.3505858 -1.343065 0. 0.0724453 0. -0.3819878 0. -0.119532 0. -0.3505858 -0.3819878 0. 0. 0. -1.343065 -0.0724453 0. 0.119532 -0.3505858 -1.343065 0. -0.0724453 0. -0.3819878 0. 0.119532 0. -0.3505858 -0.3966578 0. 0. 0. -0.3966578 0. 0. 0. -0.9965746 32.4011321|0.|32.4011321|0.|0.|22.8661861 0.000000000 0.000000000 0.000156825 0.000000000 -0.000211727 -0.000045018 -0.000211727 -0.000000000 -0.000045018 -0.000000000 0.000211727 -0.000045018 0.000211727 -0.000000000 -0.000045018 0.000000000 0.000000000 0.000023245 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6S5FFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;;