Gaussian 09 GINC-KIMIK2025 CBGUSER 000139615 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 137.9411348 0 1 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:6P2P2FFFF/rB:;s1;s1;s2;s2;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-630.inp" -scrdir="/scratch/" chk=000139615.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139615 1 2 3 4 5 6 31 31 19 19 19 19 30.9737634 30.9737634 18.9984033 18.9984033 18.9984033 18.9984033 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 1 1 1 2 2 2 3 4 5 6 2.2778 1.5747 1.5748 1.5749 1.5747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 2 2 3 1 1 5 1 1 1 2 2 2 3 4 4 5 6 6 98.1445 98.1887 94.9993 98.2064 98.1472 94.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 3 3 4 4 1 1 1 1 2 2 2 2 5 6 5 6 -59.9984 -156.2856 36.2899 -59.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 25 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 4780 LenC2= 915 LenP2D= 3104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 1.15D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.02886 0.06212 0.11479 0.12519 0.20856 0.24819 0.25000 0.25003 0.53487 0.56405 0.56432 RFO step: Lambda=-4.57560730D-09. 1 2 0.00102321 0.00000038 0.00000093 0.00000083 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 4.80760 3.28988 3.28990 3.28990 3.28988 1.62745 1.62694 1.69983 1.62694 1.62744 1.69983 -3.14015 1.43958 -1.43669 -3.14015 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00030 0.00004 -0.00006 -0.00006 0.00004 -0.00010 0.00006 0.00007 0.00006 -0.00010 0.00007 -0.00089 -0.00096 -0.00082 -0.00089 0.00015 0.00001 0.00002 0.00002 0.00001 -0.00004 0.00018 -0.00008 0.00018 -0.00004 -0.00008 -0.00047 -0.00040 -0.00054 -0.00047 0.00044 0.00006 -0.00004 -0.00004 0.00006 -0.00014 0.00024 -0.00001 0.00024 -0.00014 -0.00001 -0.00136 -0.00136 -0.00136 -0.00136 4.80804 3.28994 3.28987 3.28987 3.28994 1.62731 1.62718 1.69982 1.62718 1.62730 1.69982 -3.14150 1.43822 -1.43805 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.001752 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.217796e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 2 2 2 3 4 5 6 2.5441 1.7409 1.7409 1.7409 1.7409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 2 2 3 1 1 5 1 1 1 2 2 2 3 4 4 5 6 6 93.2459 93.217 97.3931 93.2167 93.2454 97.3932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 3 3 4 1 1 1 2 2 2 5 6 5 -179.9171 82.4819 -82.3161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 137.9411348 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:6P2P2FFFF/rB:;s1;s1;s2;s2;/rC:;;;;;; 0.000000 2.277776 0.000000 1.574724 2.946917 0.000000 1.574818 2.947907 2.322072 0.000000 2.948329 1.574894 3.139907 2.894558 0.000000 2.946982 1.574736 4.090225 3.139530 2.322057 0.000000 3.8695346 1.7140221 1.5849563 -24.31055 -6.45908 -6.45903 -4.67837 -4.67835 -4.67444 -4.67434 -4.66667 -4.66657 -1.19513 -1.18759 -1.14305 -1.14264 -0.66452 -0.58950 -0.50510 -0.49447 -0.48990 -0.45798 -0.45201 -0.43164 -0.40067 -0.39826 -0.38793 -0.38451 -0.38394 -0.31727 -0.23626 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-0.29645 0.35190 -0.02384 -0.73742 0.28610 0.48931 -0.15489 0.13585 -0.21746 0.26317 0.32830 0.08646 0.02249 -0.05770 -0.03809 -0.13800 -0.05740 0.00500 0.04246 0.01075 -0.01799 0.02432 -0.03689 0.00120 0.00773 -0.00001 -0.00011 0.00020 -0.00101 0.00009 -0.00011 0.00065 -0.00147 0.00038 0.00103 -0.00054 0.00097 -0.00059 0.00080 0.01936 0.02158 0.02043 -0.02671 0.02689 0.08660 0.13265 -0.08732 0.10220 0.03830 -0.00065 -0.11114 0.06896 0.11529 -0.04831 0.07003 0.10127 0.08986 -0.07249 0.15624 -0.04513 0.02809 -0.23329 0.13263 0.10755 0.06728 0.01672 0.04383 0.07749 -0.02415 0.00888 0.11008 0.17140 -0.28741 0.00461 -0.33823 -0.02140 -0.83331 0.80231 0.02034 0.33303 0.21902 0.16822 0.33413 0.35435 -0.27393 0.26756 0.37635 0.00170 0.02662 -0.13023 -0.00820 -0.09363 -0.06800 0.08214 0.05740 0.02568 -0.01940 0.02869 -0.04217 0.01645 0.01172 0.00000 0.00004 -0.00002 0.00019 0.00003 -0.00007 -0.00033 0.00048 -0.00002 0.00007 0.00032 -0.00035 0.00034 -0.00036 -0.00341 -0.00375 -0.00740 0.00934 -0.01012 -0.00861 0.02131 0.05608 -0.08345 0.11472 0.16969 -0.04123 -0.07287 0.01797 0.08511 0.14325 0.17282 -0.09517 0.06083 -0.09721 -0.11511 0.03721 0.04753 0.07026 -0.00896 -0.01658 0.04917 0.02891 0.08697 -0.01110 -0.01646 -0.09115 0.48202 -0.46109 0.19626 -0.03444 -0.10734 0.42061 -0.42140 0.01287 0.17393 0.29118 0.56628 0.55552 -0.03885 0.06792 -0.02446 0.01821 0.01246 -0.02145 0.01170 0.01004 0.01330 0.01091 -0.02684 -0.02840 -0.00729 0.00873 -0.00194 -0.00205 -0.00512 -0.00567 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74271 1.22657 0.96175 1.02029 1.12933 0.75564 1.83003 1.82646 1.82858 0.16442 0.16716 0.16639 0.57239 0.49774 0.52779 0.29727 0.24419 0.21971 0.74271 1.22657 0.96175 1.02029 1.12932 0.75563 1.83002 1.82646 1.82859 0.16442 0.16717 0.16639 0.57237 0.49768 0.52787 0.29722 0.24413 0.21986 1.13095 0.86144 1.01072 0.96756 1.32384 1.25878 1.36401 0.50516 0.45520 0.53605 1.13095 0.86143 1.01135 0.96792 1.37940 1.36613 1.19931 0.54248 0.52807 0.42081 1.13095 0.86143 1.01136 0.96793 1.37937 1.36608 1.19934 0.54248 0.52805 0.42086 1.13095 0.86144 1.01072 0.96757 1.32381 1.25881 1.36401 0.50516 0.45523 0.53604 0.0010 -0.0007 -2.5821 2.5821 -49.3025 -47.8407 -46.4061 -1.9971 0.0004 0.0001 -1.4528 0.0091 1.4437 -1.9971 0.0004 0.0001 -0.0007 0.0032 23.9841 0.0005 -0.0004 9.0670 0.0000 0.0010 7.9500 1.0625 -488.5577 -179.3545 -148.7375 4.8023 0.0017 22.4241 -0.0028 -0.0065 0.0029 -120.0743 -108.2188 -60.0391 -0.0028 0.0016 15.0160 0 0 0 0 0 0 137.9411348 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:6P2P2FFFF/rB:;s1;s1;s2;s2;/rC:;;;;;; 0.000000 2.544072 0.000000 1.740931 3.163020 0.000000 1.740941 3.162320 2.615668 0.000000 3.162315 1.740942 4.426550 3.569221 0.000000 3.163008 1.740932 3.572936 4.426545 2.615669 0.000000 3.1166402 1.4754948 1.1477453 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 72 72 72 72 72 MxSgAt= 6 MxSgA2= 6. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 4780 LenC2= 905 LenP2D= 2969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 1.62D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -1081.15535252610 -1081.10171910730 0.053633418800 -1081.32111987323 -0.219400765930 -1081.31904540174 0.002074471484 -1081.32366186383 -0.004616462088 -1081.32398701669 -0.000325152862 -1081.32398782896 -0.000000812269 -1081.32417184748 -0.000184018517 -1081.32417195067 -0.000000103193 -1081.32417194157 0.000000009106 -1081.32417196290 -0.000000021334 -1081.32417196354 -0.000000000640 -1081.32417196363 -0.000000000086 -1081.32417196363 0.000000000000 -1081.32417196 14 1.079135038936e+03 -3.414917474052e+03 8.342724477520e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217209. IVT= 36802 IEndB= 36802 NGot= 939524096 MDV= 935205094 LenX= 935205094 LenY= 935198877 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. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.10091389e-04 -2.83821098e-04 -1.01587705e+00 1 2 3 4 5 6 15 15 9 9 9 9 -0.010773736 -0.078091950 -0.117698330 0.010778865 0.078084418 -0.117672226 0.055082510 0.095587675 0.015466597 -0.003307650 -0.042691628 0.102256423 0.003293011 0.042688673 0.102169828 -0.055073000 -0.095577188 0.015477708 0.117698330 0.070516769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1081.40103358511 -1081.40104890507 -0.000015319968 -1081.40104651775 0.000002387327 -1081.40105200771 -0.000005489960 -1081.40105205580 -0.000000048092 -1081.40105206432 -0.000000008517 -1081.40105206548 -0.000000001166 -1081.40105207 7 1.077617528944e+03 -3.329230910821e+03 7.927729006095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217209. IVT= 36802 IEndB= 36802 NGot= 939524096 MDV= 935205094 LenX= 935205094 LenY= 935198877 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. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.498336 -76.498335 -24.302915 -24.302911 -24.302905 -24.302904 -6.468568 -6.468533 -4.687992 -4.687985 -4.684837 -4.684828 -4.679444 -4.679434 -1.119717 -1.117247 -1.094877 -1.093835 -0.641001 -0.586770 -0.465756 -0.458041 -0.451708 -0.423325 -0.407937 -0.393169 -0.375882 -0.372431 -0.365953 -0.364300 -0.362567 -0.343508 -0.258184 -0.139588 -0.130744 -0.090308 -0.081060 -0.061931 0.260163 0.313538 0.337538 0.346168 0.370587 0.383367 0.461370 0.484197 0.649958 0.686518 0.734442 0.759995 0.789874 0.820734 0.827783 0.831285 0.846816 0.912744 0.918439 0.930912 1.334025 1.402876 1.578290 1.832256 4.511694 4.542471 4.554824 4.568639 4.586344 4.608658 5.995764 6.071440 52.735643 52.757320 52.835307 52.925989 166.319175 166.411619 106.131360 106.131533 37.169892 37.171206 37.171921 37.172333 15.607161 15.607350 14.670506 14.670809 14.674793 14.675228 14.682116 14.682597 3.650217 3.695080 3.906424 3.924278 2.616102 2.955856 2.914530 3.006974 2.318704 2.452878 2.683156 2.960226 3.125350 3.167601 3.257635 3.295317 3.096595 3.064209 2.498827 2.174688 2.385466 3.307502 2.561539 3.105055 2.224562 2.286410 2.698537 2.474932 2.473693 2.304970 2.601825 2.118592 3.415448 3.420105 3.479573 3.447931 3.543792 3.458604 3.379340 3.441283 3.366626 3.445630 3.498732 3.492161 5.928071 6.004079 6.179308 6.303542 11.416011 11.456698 11.444190 11.448502 11.448489 11.420686 25.289192 25.351301 135.470652 135.464686 135.454884 135.440289 431.125463 431.227416 1.077617528944D+03 PT266.400S 2017-07-15T06:01:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 P P F F F F 0.821588 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74291 1.22627 0.96594 1.01792 1.17074 0.77852 1.82535 1.83095 1.81725 0.16694 0.16501 0.17014 0.48697 0.56203 0.36394 0.30080 0.45643 0.11315 0.74291 1.22627 0.96594 1.01792 1.17074 0.77852 1.82535 1.83095 1.81725 0.16694 0.16501 0.17014 0.48697 0.56202 0.36394 0.30080 0.45642 0.11315 1.13108 0.86139 1.01806 0.97155 1.32725 1.32693 1.22962 0.53197 0.52510 0.49643 1.13108 0.86139 1.01806 0.97156 1.32748 1.32702 1.22929 0.53207 0.52514 0.49629 1.13108 0.86139 1.01806 0.97156 1.32746 1.32706 1.22927 0.53206 0.52516 0.49628 1.13108 0.86139 1.01806 0.97155 1.32727 1.32689 1.22964 0.53198 0.52508 0.49644 Mulliken charges: 1 1 2 3 4 5 6 P P F F F F 0.838749 0.838747 -0.419375 -0.419373 -0.419373 -0.419375 0.00000 -2.64651837e-06 5.81505298e-06 -1.44335534e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0037 0.0037 -53.0842 -43.1711 -52.1462 -4.3140 0.0005 -0.0015 -3.6171 6.2961 -2.6790 -4.3140 0.0005 -0.0015 0.0027 -0.0001 0.0052 0.0008 0.0001 0.0250 0.0009 0.0000 0.0103 0.0086 -608.8230 -132.0193 -263.6271 28.6925 -0.0109 45.1571 -0.0024 -0.0224 -0.0084 -115.8169 -170.0963 -59.4596 -0.0061 -0.0074 9.9050 0 -1081.4010521 9.815E-9 1.37E-5 -2.689205,4.6809794,-1.9917744,-3.2073461,0.0003495,-0.0010791 C01 [X(F4P2)] -0.0000026 0.0000058 -0.0014434 @ 0.000027794 -0.000006946 0.000002312 -0.000027779 0.000006751 0.000002336 0.000000863 0.000020905 -0.000000554 0.000003592 0.000020373 -0.000001649 -0.000003653 -0.000020237 -0.000001888 -0.000000818 -0.000020845 -0.000000557 137.9411348 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:6P2P2FFFF/rB:;s1;s1;s2;s2;/rC:;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000139615 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 12 C1[X(F4P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 137.9411348 0 1 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:6P2P2FFFF/rB:;s1;s1;s2;s2;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1380.inp" -scrdir="/scratch/" chk=000139615-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139615 1 2 3 4 5 6 31 31 19 19 19 19 30.9737634 30.9737634 18.9984033 18.9984033 18.9984033 18.9984033 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000032 0.001869 0.001092 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.037034e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 377.4394386282 76 168 76 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 6 6 6 1.00e+00 60 F 0 0 0 0 0 0 137.9411348 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:6P2P2FFFF/rB:;s1;s1;s2;s2;/rC:;;;;;; 0.000000 2.544071 0.000000 1.740931 3.163020 0.000000 1.740941 3.162320 2.615668 0.000000 3.162315 1.740942 4.426550 3.569222 0.000000 3.163007 1.740932 3.572936 4.426545 2.615670 0.000000 F4P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 137.9411348 AuxInfo=1/0/N:3,4,1;5,6,2/E:2*(1,2)/CRV:2*3.2/rA:6P2P2FFFF/rB:;s1;s1;s2;s2;/rC:;;;;;; 3.1166398 1.4754952 1.1477453 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 4780 LenC2= 905 LenP2D= 2969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 1.62D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -1081.17201536529 -1080.89973705492 0.272278310366 -1081.37569517537 -0.475958120454 -1081.40122116215 -0.025525986781 -1081.40127069021 -0.000049528054 -1081.40127283012 -0.000002139914 -1081.40128293116 -0.000010101037 -1081.40128591664 -0.000002985475 -1081.40108380363 0.000202113004 -1081.40108395699 -0.000000153358 -1081.40108391634 0.000000040650 -1081.40108397100 -0.000000054662 -1081.40108397137 -0.000000000367 -1081.40108397141 -0.000000000044 -1081.40108397147 -0.000000000057 -1081.40108397146 0.000000000005 -1081.40108397 16 1.077617666135e+03 -3.329230710246e+03 7.927725215111e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5217329. IVT= 36922 IEndB= 36922 NGot= 939524096 MDV= 935204974 LenX= 935204974 LenY= 935198757 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. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111 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. MDV= 939523956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5180923. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 6.76D-15 4.76D-09 XBig12= 3.36D+02 1.63D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 6.76D-15 4.76D-09 XBig12= 5.72D+01 2.70D+00. 18 vectors produced by pass 2 Test12= 6.76D-15 4.76D-09 XBig12= 9.22D-01 3.19D-01. 18 vectors produced by pass 3 Test12= 6.76D-15 4.76D-09 XBig12= 3.52D-03 1.40D-02. 18 vectors produced by pass 4 Test12= 6.76D-15 4.76D-09 XBig12= 2.53D-06 4.18D-04. 9 vectors produced by pass 5 Test12= 6.76D-15 4.76D-09 XBig12= 5.46D-10 7.15D-06. 3 vectors produced by pass 6 Test12= 6.76D-15 4.76D-09 XBig12= 1.16D-13 9.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 102 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.637 0.000 45.801 11.316 0.000 38.349 193.821 0.000 109.384 44.124 0.000 83.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT51.900S 2017-07-15T06:02:12.000+02:00 -76.49834 -76.49833 -24.30292 -24.30292 -24.30291 -24.30291 -6.46858 -6.46854 -4.68800 -4.68799 -4.68484 -4.68483 -4.67945 -4.67944 -1.11972 -1.11725 -1.09488 -1.09384 -0.64101 -0.58677 -0.46576 -0.45805 -0.45172 -0.42333 -0.40794 -0.39318 -0.37589 -0.37244 -0.36596 -0.36431 -0.36257 -0.34351 -0.25819 -0.13960 -0.13075 -0.09032 -0.08107 -0.06194 0.26017 0.31354 0.33755 0.34616 0.37059 0.38335 0.46136 0.48419 0.64995 0.68651 0.73443 0.75998 0.78986 0.82072 0.82777 0.83128 0.84680 0.91273 0.91844 0.93091 1.33402 1.40287 1.57828 1.83226 4.51191 4.54268 4.55495 4.56863 4.58647 4.60864 5.99587 6.07155 52.73564 52.75731 52.83530 52.92598 166.31919 166.41163 1-A. Mulliken charges: 1 1 2 3 4 5 6 P P F F F F 0.838729 0.838728 -0.419365 -0.419363 -0.419363 -0.419366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 P P F F F F 0.838729 0.838728 -0.419365 -0.419363 -0.419363 -0.419366 0.00000 4.83984931e-06 -1.44114279e-03 6.93109290e-06 7.36367420e+01 1.99661954e-05 4.58012247e+01 1.13158315e+01 -8.25093666e-06 3.83490186e+01 -10.7216 -0.0010 0.0024 0.0033 13.5114 23.9447 30.1846 67.3044 118.0133 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 30.1846 67.3044 118.0133 143.1563 186.8988 267.4937 270.9920 408.9673 678.2556 695.3930 696.2407 699.4907 20.0628 19.0205 24.1205 20.6374 21.2332 20.3017 21.3489 27.9596 22.5303 22.3365 22.3533 22.5845 0.0108 0.0508 0.1979 0.2492 0.4370 0.8559 0.9237 2.7552 6.1067 6.3639 6.3843 6.5107 5.2666 0.1351 18.2338 0.0000 0.0000 16.5415 0.0000 0.0000 0.0001 168.2858 0.0003 170.9169 15 15 9 9 9 9 0.00 -0.21 0.00 0.00 -0.21 0.00 -0.32 0.17 0.31 0.32 0.17 -0.31 -0.32 0.17 0.31 0.32 0.17 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0.00 0.39 0.00 -0.16 -0.32 0.22 0.16 -0.32 -0.22 -0.16 -0.32 0.22 0.16 -0.32 -0.22 298.150 1.00000 1 2 3 4 5 6 15 15 9 9 9 9 30.97376 30.97376 18.99840 18.99840 18.99840 18.99840 137.94114 579.06635 1223.14274 1572.42303 0.99999 0.0 0.00343 0.0 1.0 0.0 -0.00343 0.0 0.99999 asymmetric 1 0.14957 0.07081 0.05508 3.11664 1.47550 1.14775 25494.8 43.43 96.84 169.79 205.97 268.91 384.86 389.90 588.41 975.86 1000.51 1001.73 1006.41 0.009710 0.017841 0.018785 -0.025294 -1081.391374 -1081.383243 -1081.382299 -1081.426378 11.195 23.904 92.772 0.000 0.000 0.000 0.889 2.981 40.677 0.889 2.981 28.501 9.418 17.942 23.595 1 0.594 1.984 5.817 2 0.598 1.970 4.231 3 0.608 1.934 3.133 4 0.616 1.910 2.761 5 0.632 1.858 2.258 6 0.673 1.733 1.612 7 0.675 1.727 1.590 8 0.773 1.451 0.930 0.430883e+12 11.634359 26.789102 0.126137e+17 16.100842 37.073559 0.179114e-01 -1.746870 -4.022318 1 0.685920e+01 0.836273 1.925590 2 0.306543e+01 0.486491 1.120188 3 0.173244e+01 0.238658 0.549530 4 0.141915e+01 0.152029 0.350061 5 0.107205e+01 0.030214 0.069570 6 0.723410e+00 -0.140616 -0.323780 7 0.712802e+00 -0.147031 -0.338551 8 0.432941e+00 -0.363571 -0.837153 0.524339e+03 2.719612 6.262139 1 0.737740e+01 0.867903 1.998421 2 0.360594e+01 0.557018 1.282582 3 0.230315e+01 0.362322 0.834277 4 0.200466e+01 0.302040 0.695474 5 0.168291e+01 0.226062 0.520527 6 0.137939e+01 0.139686 0.321639 7 0.137068e+01 0.136937 0.315308 8 0.116139e+01 0.064978 0.149618 0.100000e+01 0.000000 0.000000 0.636790e+08 7.803996 17.969365 0.377776e+06 5.577234 12.842056 000139615 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0037 0.0000 0.0037 -51.9819 -52.1462 -44.2744 0.0000 5.3216 0.0000 -2.5144 -2.6787 5.1931 0.0000 5.3216 0.0000 0.0001 -0.0083 0.0000 0.0000 0.0184 0.0000 0.0000 0.0086 0.0000 -0.0096 -615.1368 -263.6269 -117.2956 -0.0002 0.8700 0.0001 0.0000 -18.9681 0.0000 -170.9035 -120.0275 -58.6527 0.0000 2.8451 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1081.401084 7.613E-9 3.231E-5 0.0097104 0.0178409 C01 [X(F4P2)] -0.0000039 0.0000073 -0.0014411 0.8770302 0.1185987 -0.0002708 0.6281054 0.639018 0.0000461 -0.0001157 -0.0001078 1.160596 0.8770186 0.118602 0.0001964 0.6281069 0.639015 0.0001806 -0.0000846 0.0002561 1.1605942 -0.4389095 -0.0593462 0.1871523 -0.3143649 -0.3195949 0.272343 0.3261545 -0.0031381 -0.579996 -0.4381198 -0.0592534 -0.1868649 -0.3137413 -0.3194206 -0.2724704 -0.3260564 0.003217 -0.5805994 -0.4381946 -0.059207 0.1868994 -0.3137018 -0.3193548 0.2723582 0.3261545 -0.0032897 -0.5805872 -0.4388249 -0.0593943 -0.1871123 -0.3144043 -0.3196628 -0.2724574 -0.3260523 0.0030625 -0.5800076 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