Gaussian 09 GINC-KIMIK2081 CBGUSER 000117427 EM64L-G09RevD.01 21-Aug-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 256.19039999999984 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,8,7,9,11,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:34SOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s2s8;s1s2s9;s6s10;s1;s13;s13;s14;s15;s16s17;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s6;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9322.inp" -scrdir="/scratch/" chk=000117427.chk nprocshared=4 mem=3GB #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 000117427 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 11 13 10 11 7 26 8 27 9 28 12 29 8 9 19 10 20 11 21 12 22 23 24 25 14 15 16 30 17 31 18 32 18 33 34 1.8336 1.7859 1.4361 1.4339 1.4255 0.9725 1.4298 0.9719 1.4236 0.9724 1.416 0.9726 1.5303 1.5286 1.0962 1.5329 1.0951 1.536 1.0973 1.5255 1.0966 1.0951 1.0946 1.094 1.3931 1.3931 1.395 1.0868 1.3948 1.0871 1.3947 1.0861 1.395 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 11 10 7 8 9 12 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 11 2 2 2 8 8 12 1 1 1 2 2 9 6 6 6 10 10 24 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 11 26 27 28 29 8 9 19 9 19 19 7 10 20 10 20 20 7 11 21 11 21 21 8 12 22 12 22 22 2 9 23 9 23 23 10 24 25 24 25 25 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34 100.8433 114.9889 107.4116 108.4419 107.5572 107.6654 109.9095 109.1645 106.8394 110.1966 110.1269 110.5409 109.5808 108.8955 106.6603 110.2814 110.1404 111.1986 110.8803 110.7291 105.9367 111.6244 108.3756 109.0896 111.0642 107.0496 108.2098 112.3024 110.0118 108.0465 112.5817 114.1752 105.5109 110.9718 106.3293 106.6176 108.5619 107.2312 108.7298 112.0603 111.3141 108.8096 119.8883 119.8692 120.2425 119.8797 121.5002 118.616 119.879 121.1242 118.9967 119.9981 120.0151 119.9867 120.002 120.0122 119.9858 119.9988 120.0036 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 13 11 11 11 11 11 10 10 10 26 26 26 27 27 27 28 28 28 29 29 29 3 3 3 9 9 9 19 19 19 3 3 3 8 8 8 19 19 19 4 4 4 7 7 7 20 20 20 5 5 5 7 7 7 21 21 21 2 2 2 8 8 8 22 22 22 1 1 15 15 1 1 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 13 13 10 10 10 11 11 11 7 7 7 8 8 8 9 9 9 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 9 23 14 15 8 12 22 1 9 23 8 9 19 7 10 20 7 11 21 10 24 25 4 10 20 4 10 20 4 10 20 5 11 21 5 11 21 5 11 21 2 12 22 2 12 22 2 12 22 1 2 23 1 2 23 1 2 23 6 24 25 6 24 25 6 24 25 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 54.852 -177.4441 -60.7064 59.9933 -120.0131 57.8477 -179.2314 -62.9998 73.3902 -55.9858 -171.5449 -178.1734 -57.2023 62.3551 73.4132 -47.2917 -167.3829 179.393 54.9149 -63.2316 -57.6243 63.638 -178.8709 53.9122 173.7726 -63.1249 -66.4362 53.4242 176.5267 171.3559 -68.7838 54.3188 62.8298 -173.202 -53.0435 -176.3743 -52.4061 67.7524 -54.4111 69.5571 -170.2844 64.9311 -54.9088 -175.2893 -55.3424 -175.1823 64.4372 -177.8253 62.3348 -58.0457 48.0684 176.5921 -68.0277 -75.985 52.5388 167.9189 164.2768 -67.1994 48.1807 57.3803 -60.8652 177.0244 179.5293 61.2838 -60.8265 -58.9596 -177.2051 60.6846 179.9825 0.727 -0.0111 -179.2666 -179.9788 0.1135 0.0147 -179.893 0.0098 -179.843 179.2867 -0.5661 -0.0172 -179.9741 179.8925 -0.0645 -0.0123 -179.9763 179.8406 -0.1234 0.016 179.98 179.973 -0.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 197 204 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9447 LenP2D= 30336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.89D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00586 0.00650 0.01027 0.01137 0.01194 0.01331 0.01376 0.01639 0.01898 0.02057 0.02150 0.02156 0.02157 0.02158 0.02164 0.02173 0.02187 0.02570 0.02839 0.03538 0.03908 0.04669 0.04746 0.04949 0.05150 0.05239 0.05805 0.05959 0.06228 0.06542 0.06906 0.07185 0.07382 0.08431 0.08800 0.10033 0.11304 0.11666 0.14371 0.14761 0.15753 0.15780 0.15983 0.16000 0.16002 0.16006 0.16021 0.16477 0.16794 0.17289 0.17691 0.19547 0.19682 0.20404 0.20978 0.21950 0.22011 0.22488 0.23278 0.24390 0.26750 0.27193 0.28427 0.28978 0.29168 0.29559 0.33783 0.33968 0.34083 0.34171 0.34215 0.34253 0.34337 0.34490 0.35159 0.35199 0.35259 0.35266 0.35296 0.35861 0.39874 0.41221 0.41631 0.42190 0.42404 0.42622 0.44519 0.46439 0.46564 0.47181 0.47789 0.52516 0.52881 0.52908 0.53112 RFO step: Lambda=-7.06695103D-07. 1 2 3 0.00155072 0.00000267 0.00000000 0.00000151 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.63756 3.49842 2.84177 2.75511 2.74818 1.87615 2.77127 1.87760 2.77120 1.86965 2.77165 1.87655 2.92105 2.91696 2.10569 2.91621 2.08515 2.93636 2.10130 2.89274 2.09404 2.08305 2.09375 2.08382 2.67390 2.67369 2.67304 2.06960 2.67371 2.06852 2.67296 2.07035 2.67304 2.07019 2.07054 1.70934 1.98678 1.86942 1.88073 1.93293 1.86691 1.90941 1.93382 1.92718 1.94239 1.88146 1.86866 1.98893 1.93046 1.82466 1.86993 1.90302 1.94816 1.82244 1.98960 1.91850 1.95022 1.89991 1.88170 1.87216 1.82815 1.87717 2.01797 1.93822 1.92118 1.98517 1.91780 1.85420 1.92079 1.81899 1.96523 1.93242 1.94663 1.84606 1.92295 1.91729 1.89666 2.08012 2.09965 2.10282 2.08953 2.09013 2.10347 2.08537 2.10066 2.09713 2.09586 2.08968 2.09763 2.09977 2.08454 2.09887 2.09297 2.09503 2.09516 1.12578 -2.99537 -0.86486 1.66256 -1.51566 1.13618 -2.99377 -0.95000 1.15921 -1.00121 -3.11245 -3.05159 -0.90372 1.16364 1.30886 -0.79899 -2.89831 3.13013 0.99714 -1.11759 -0.96379 1.18422 -3.03995 1.02893 -3.11295 -1.00196 -1.11385 1.02746 3.13845 3.12512 -1.01676 1.09423 1.08210 -3.04246 -0.96621 -3.07240 -0.91378 1.16247 -1.02041 1.13820 -3.06873 1.08100 -0.95060 3.12762 -1.09622 -3.12783 0.95039 3.10480 1.07319 -1.13177 0.72926 2.92835 -1.33379 -1.33186 0.86724 2.88828 2.86431 -1.21978 0.80127 1.01107 -1.15059 3.04364 3.06733 0.90567 -1.18328 -1.00227 3.11925 1.03030 3.11375 -0.01677 0.00886 -3.12166 -3.11397 0.02041 -0.00949 3.12490 -0.00176 -3.13770 3.12868 -0.00727 0.00305 3.14129 -3.13135 0.00689 -0.00462 -3.13896 3.13130 -0.00303 0.00397 3.13831 -3.13424 0.00009 -0.00014 0.00004 -0.00013 0.00027 0.00002 0.00007 0.00004 0.00010 -0.00005 0.00006 0.00010 0.00008 0.00013 -0.00001 0.00002 0.00003 0.00002 0.00013 0.00003 0.00010 0.00002 0.00001 0.00003 0.00001 0.00006 -0.00002 0.00001 0.00002 0.00006 0.00000 0.00005 0.00001 0.00002 0.00001 0.00000 0.00006 0.00003 0.00000 -0.00004 0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00004 0.00003 0.00001 -0.00005 0.00001 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0.00006 0.00003 0.00000 0.00003 0.00006 0.00004 -0.00002 0.00003 0.00007 0.00004 0.00011 0.00005 0.00000 -0.00001 0.00002 0.00011 0.00003 0.00014 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00006 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00017 -0.00007 0.00010 -0.00006 0.00006 -0.00001 0.00005 0.00007 -0.00004 -0.00008 -0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00005 0.00009 -0.00004 0.00009 0.00006 0.00003 -0.00002 -0.00004 -0.00011 -0.00007 0.00007 -0.00001 0.00006 -0.00013 0.00009 0.00002 0.00001 0.00008 -0.00001 0.00000 -0.00010 -0.00004 -0.00003 0.00008 -0.00005 -0.00002 0.00005 -0.00024 0.00026 -0.00001 0.00003 -0.00006 0.00003 -0.00004 0.00018 -0.00014 -0.00001 -0.00002 0.00002 0.00005 -0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00084 0.00085 0.00079 0.00154 0.00152 0.00018 0.00025 0.00038 -0.00005 -0.00007 0.00005 0.00059 0.00057 0.00062 0.00076 0.00084 0.00086 -0.00023 -0.00030 -0.00022 0.00027 0.00016 0.00026 0.00027 0.00022 0.00019 0.00020 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-0.00054 0.00004 0.00165 0.00074 0.00225 0.00241 0.00183 0.00245 0.00418 0.00435 0.00434 -0.00149 -0.00169 -0.00138 0.00346 0.00361 0.00382 0.00082 0.00080 0.00064 0.00113 0.00110 0.00094 0.00068 0.00065 0.00049 -0.00097 -0.00069 -0.00146 -0.00118 -0.00090 -0.00167 -0.00111 -0.00083 -0.00160 -0.00081 -0.00088 -0.00068 -0.00048 -0.00054 -0.00034 -0.00053 -0.00060 -0.00039 -0.00087 0.00028 -0.00093 -0.00121 -0.00006 -0.00127 -0.00066 0.00049 -0.00073 -0.00064 -0.00084 -0.00088 -0.00068 -0.00087 -0.00092 -0.00133 -0.00152 -0.00157 -0.00128 -0.00154 -0.00014 -0.00040 0.00116 0.00195 0.00000 0.00078 0.00003 -0.00010 0.00030 0.00017 0.00025 0.00005 -0.00053 -0.00074 0.00022 0.00014 0.00035 0.00027 -0.00036 -0.00028 -0.00015 -0.00007 3.63653 3.49843 2.84131 2.75597 2.74818 1.87631 2.77142 1.87783 2.77090 1.86977 2.77181 1.87670 2.92152 2.91688 2.10574 2.91630 2.08523 2.93698 2.10144 2.89338 2.09404 2.08309 2.09386 2.08382 2.67406 2.67366 2.67303 2.06964 2.67386 2.06854 2.67305 2.07037 2.67307 2.07022 2.07054 1.71012 1.98717 1.86953 1.88039 1.93325 1.86682 1.90955 1.93378 1.92699 1.94187 1.88145 1.86928 1.98860 1.93063 1.82489 1.86988 1.90318 1.94798 1.82263 1.98973 1.91890 1.95020 1.89975 1.88117 1.87210 1.82828 1.87759 2.01789 1.93762 1.92146 1.98597 1.91814 1.85458 1.92061 1.81859 1.96422 1.93274 1.94665 1.84589 1.92287 1.91693 1.89692 2.07985 2.09999 2.10272 2.08970 2.08992 2.10351 2.08526 2.10089 2.09701 2.09583 2.08960 2.09774 2.10001 2.08433 2.09883 2.09280 2.09514 2.09523 1.12386 -2.99666 -0.86694 1.66512 -1.51425 1.13570 -2.99431 -0.94996 1.16086 -1.00047 -3.11020 -3.04918 -0.90189 1.16609 1.31304 -0.79463 -2.89396 3.12864 0.99545 -1.11897 -0.96033 1.18782 -3.03613 1.02975 -3.11215 -1.00132 -1.11273 1.02855 3.13938 3.12580 -1.01611 1.09472 1.08113 -3.04316 -0.96767 -3.07358 -0.91468 1.16080 -1.02152 1.13738 -3.07033 1.08019 -0.95148 3.12694 -1.09670 -3.12837 0.95005 3.10426 1.07259 -1.13217 0.72838 2.92863 -1.33472 -1.33307 0.86718 2.88701 2.86365 -1.21929 0.80054 1.01042 -1.15143 3.04275 3.06666 0.90480 -1.18420 -1.00360 3.11773 1.02873 3.11248 -0.01831 0.00872 -3.12206 -3.11281 0.02236 -0.00949 3.12568 -0.00172 -3.13780 3.12897 -0.00711 0.00331 3.14134 -3.13188 0.00615 -0.00440 -3.13882 3.13165 -0.00277 0.00361 3.13803 -3.13440 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000039 0.005990 0.001551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.503946e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 11 13 10 11 7 26 8 27 9 28 12 29 8 9 19 10 20 11 21 12 22 23 24 25 14 15 16 30 17 31 18 32 18 33 34 1.9249 1.8513 1.5038 1.4579 1.4543 0.9928 1.4665 0.9936 1.4665 0.9894 1.4667 0.993 1.5458 1.5436 1.1143 1.5432 1.1034 1.5539 1.112 1.5308 1.1081 1.1023 1.108 1.1027 1.415 1.4149 1.4145 1.0952 1.4149 1.0946 1.4145 1.0956 1.4145 1.0955 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 11 10 7 8 9 12 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 11 2 2 2 8 8 12 1 1 1 2 2 9 6 6 6 10 10 24 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 11 26 27 28 29 8 9 19 9 19 19 7 10 20 10 20 20 7 11 21 11 21 21 8 12 22 12 22 22 2 9 23 9 23 23 10 24 25 24 25 25 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34 97.938 113.8343 107.1096 107.7577 110.7488 106.9663 109.4009 110.7999 110.4191 111.2909 107.7997 107.0665 113.9575 110.6069 104.5456 107.1394 109.0351 111.6215 104.4179 113.9954 109.922 111.7391 108.8566 107.8137 107.2669 104.7455 107.554 115.6212 111.0521 110.0754 113.7419 109.8819 106.2377 110.0529 104.2203 112.5993 110.7194 111.5336 105.7717 110.1767 109.8525 108.6706 119.1823 120.3013 120.4828 119.7212 119.7557 120.52 119.4831 120.3587 120.1569 120.084 119.73 120.1852 120.308 119.4356 120.2562 119.9184 120.0365 120.0439 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 13 13 13 11 11 11 11 11 10 10 10 26 26 26 27 27 27 28 28 28 29 29 29 3 3 3 9 9 9 19 19 19 3 3 3 8 8 8 19 19 19 4 4 4 7 7 7 20 20 20 5 5 5 7 7 7 21 21 21 2 2 2 8 8 8 22 22 22 1 1 15 15 1 1 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 11 13 13 10 10 10 11 11 11 7 7 7 8 8 8 9 9 9 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 9 23 14 15 8 12 22 1 9 23 8 9 19 7 10 20 7 11 21 10 24 25 4 10 20 4 10 20 4 10 20 5 11 21 5 11 21 5 11 21 2 12 22 2 12 22 2 12 22 1 2 23 1 2 23 1 2 23 6 24 25 6 24 25 6 24 25 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 64.5023 -171.6218 -49.5526 95.2577 -86.841 65.0985 -171.5305 -54.4308 66.4179 -57.3652 -178.3304 -174.8434 -51.7792 66.6716 74.992 -45.7786 -166.0608 179.3433 57.1321 -64.0331 -55.2213 67.8506 -174.1763 58.9532 -178.3587 -57.4079 -63.8192 58.8689 179.8197 179.056 -58.2559 62.6949 62.0 -174.3204 -55.3599 -176.0354 -52.3557 66.6048 -58.4654 65.2143 -175.8252 61.9367 -54.4656 179.1993 -62.8091 -179.2114 54.4535 177.8917 61.4893 -64.8457 41.7832 167.7821 -76.4204 -76.3099 49.689 165.4864 164.113 -69.8882 45.9093 57.9299 -65.9242 174.3874 175.7453 51.8913 -67.7971 -57.4259 178.72 59.0316 178.4049 -0.9606 0.5075 -178.858 -178.4175 1.1696 -0.5437 179.0434 -0.1006 -179.7773 179.26 -0.4166 0.1749 179.9827 -179.4131 0.3947 -0.2647 -179.8489 179.4105 -0.1737 0.2274 179.8117 -179.5788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.19039999999984 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,8,7,9,11,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:34SOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s2s8;s1s2s9;s6s10;s1;s13;s13;s14;s15;s16s17;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s6;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.727172 0.000000 4.721258 4.164301 0.000000 4.986807 2.898336 2.776474 0.000000 3.063110 3.693628 2.866455 4.271147 0.000000 4.614482 2.728950 6.122001 4.170969 6.314048 0.000000 3.433614 2.884898 1.425520 2.419243 2.431994 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2.620349 6.004896 2.138158 4.218108 2.808763 4.569056 2.177347 4.093730 1.107967 5.518747 6.651869 5.063408 7.290421 5.880591 6.950637 4.691769 3.174576 4.572669 3.096488 4.625250 0.000000 5.213935 3.380508 5.289726 3.449974 6.314882 2.060669 4.286889 2.922192 5.046309 2.169265 4.604422 1.102707 5.587791 6.913983 4.963379 7.600200 5.886618 7.154846 4.370908 2.795495 5.389254 2.504416 5.398787 1.796049 0.000000 4.745441 4.704918 0.992818 3.820177 2.357567 6.927878 1.987498 3.299787 2.559894 4.466787 4.040753 5.837403 6.471992 7.278734 7.229547 8.632403 8.590407 9.215950 2.401000 3.595752 2.835261 4.606264 4.766130 6.030760 6.139897 0.000000 4.852895 2.407683 3.427934 0.993585 4.249263 4.160089 2.818700 2.006644 2.842022 2.534507 3.109152 3.051235 5.626877 6.532434 5.817447 7.470986 6.855322 7.613669 3.774986 2.861230 2.373830 3.573572 3.543501 2.566706 3.772871 4.158844 0.000000 3.223546 4.103982 3.725313 5.041212 0.989374 6.787480 3.271520 4.553168 2.038960 4.817481 2.728099 6.256528 4.589370 4.846999 5.780730 6.189335 6.941706 7.117433 3.480316 5.413444 2.433858 4.860973 2.789820 6.514021 6.974743 3.230426 4.716054 0.000000 4.192363 2.333842 6.254928 4.373719 6.025745 0.993030 4.916382 4.023606 4.782654 2.584899 3.580851 1.996829 3.678351 4.742785 2.896087 5.122430 3.487088 4.590165 5.048497 4.635139 5.078020 2.910991 3.871541 2.430103 2.874309 6.868872 3.992699 6.308451 0.000000 2.937630 4.690552 7.175894 7.306741 4.766761 6.289630 6.006817 6.623574 4.865947 5.770304 3.752938 6.718301 2.177096 1.095185 3.445435 2.184885 3.924127 3.446483 5.796773 7.532555 5.439575 5.475555 3.259575 7.232245 7.559944 7.010764 6.732628 4.267525 5.550692 0.000000 2.974994 3.177212 6.546362 5.697976 5.739680 2.632312 5.100076 4.771340 4.949108 3.303002 3.619953 3.511895 2.182996 3.449068 1.094612 3.928584 2.180847 3.445785 4.731530 5.297714 5.672365 2.752011 4.037970 4.404349 4.023873 6.930346 5.455431 5.989660 2.417722 4.349352 0.000000 5.002071 6.134412 9.389554 8.962062 7.168078 6.938679 8.111451 8.404391 7.014924 7.264268 5.659274 7.791247 3.438797 2.176741 3.929574 1.095582 3.443154 2.181595 7.938086 9.306664 7.458660 7.019802 5.036417 8.254828 8.654670 9.349365 8.286172 6.670129 6.122389 2.514028 5.024119 0.000000 5.014797 5.061904 8.907002 7.696684 7.839534 3.928720 7.454156 7.026637 7.063123 5.500995 5.562540 5.271623 3.434769 3.924517 2.173804 3.443556 1.095497 2.182322 7.186179 7.600650 7.620816 5.172109 5.563880 5.926214 5.815350 9.278826 7.276909 7.875493 3.528474 5.019572 2.503164 4.351433 0.000000 5.771544 6.280828 10.105579 9.124203 8.413910 6.005854 8.692970 8.567424 7.895820 7.159643 6.362105 7.212793 3.920743 3.443717 3.446086 2.180083 2.180200 1.095683 8.489348 9.335230 8.360637 6.904880 5.962271 7.715995 7.951730 10.292276 8.513345 8.151151 5.318977 4.352815 4.349909 2.513771 2.515064 0.000000 0.6289971 0.2555567 0.1966223 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= 212 213 213 214 214 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9368 LenP2D= 29997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.11D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1239.53703477990 -1239.57173638815 -0.034701608254 -1239.84613825907 -0.274401870923 -1239.85525781153 -0.009119552460 -1239.86398153359 -0.008723722052 -1239.86485209816 -0.000870564576 -1239.86492132466 -0.000069226498 -1239.86492781452 -0.000006489860 -1239.86514577794 -0.000217963422 -1239.86514618154 -0.000000403601 -1239.86514613169 0.000000049852 -1239.86514626349 -0.000000131802 -1239.86514626726 -0.000000003762 -1239.86514626764 -0.000000000387 -1239.86514626767 -0.000000000025 -1239.86514626769 -0.000000000021 -1239.86514627 16 1.236190128014e+03 -6.055484691027e+03 2.009884305271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18100748e+00 -9.39692378e-01 7.55243515e-01 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 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013799834 -0.021343597 -0.037728104 0.007239966 0.002138731 0.029099879 -0.023664555 0.012710208 0.004359966 -0.024349311 0.017742618 0.007119085 -0.011939976 -0.016163079 -0.022320146 0.027687026 0.021430612 -0.014675603 0.006048598 -0.009892237 -0.007128956 0.004930792 -0.007968533 -0.001030742 0.008220891 0.013418919 -0.002887339 -0.016811562 0.012807304 -0.027128421 -0.001980748 0.000295251 0.022148318 -0.008003449 -0.006293831 0.008055621 -0.001815539 0.002118251 0.006263053 0.001968199 -0.006734092 0.011040552 -0.002749903 0.006226796 -0.013512377 0.003867309 -0.002883631 0.009759952 0.007097483 0.005007798 -0.005909102 0.012329284 0.005800576 0.002950547 0.013731831 -0.000268713 -0.007709482 -0.002566060 0.002383727 -0.002808363 -0.001780764 0.010979918 0.009237715 0.003472270 -0.001237530 -0.008552479 0.005372081 0.004614617 0.008459374 -0.013896281 -0.001370724 0.005523735 -0.001020114 0.001480845 -0.004793080 -0.003527734 -0.016973024 -0.001676704 0.008940352 -0.004543057 0.014831445 0.006408237 -0.013670737 0.008094146 0.009487365 -0.010181620 0.008842397 -0.004476064 -0.004774278 0.002107620 -0.004843616 0.000738091 -0.003424103 0.002403315 -0.002137016 0.005558884 0.002211744 0.004019701 -0.003947170 0.005808768 0.002521735 0.001779882 0.037728104 0.011110981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1239.89267655148 -1239.89281156646 -0.000135014982 -1239.89280720638 0.000004360079 -1239.89281348217 -0.000006275786 -1239.89284246291 -0.000028980740 -1239.89284298812 -0.000000525214 -1239.89284289177 0.000000096359 -1239.89284314080 -0.000000249036 -1239.89284314595 -0.000000005149 -1239.89284314627 -0.000000000316 -1239.89284314638 -0.000000000114 -1239.89284314637 0.000000000008 -1239.89284315 12 1.234850845993e+03 -6.000030620592e+03 1.983099189706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 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 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 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 V V V V V V V V V V V V V V V V V V V -88.095116 -18.806529 -18.793457 -18.766425 -18.762022 -18.761323 -10.002971 -9.983689 -9.969360 -9.968444 -9.966703 -9.951893 -9.947443 -9.923954 -9.922155 -9.921326 -9.920108 -9.919480 -7.696020 -5.719184 -5.714642 -5.705160 -0.982214 -0.963054 -0.940555 -0.927731 -0.926002 -0.794498 -0.742160 -0.730984 -0.709832 -0.689399 -0.657813 -0.634590 -0.596838 -0.568727 -0.559340 -0.544627 -0.522467 -0.500327 -0.484238 -0.478913 -0.468316 -0.455853 -0.437363 -0.423882 -0.422098 -0.415488 -0.412779 -0.397291 -0.387695 -0.379819 -0.375346 -0.373126 -0.356397 -0.348691 -0.334184 -0.332175 -0.317614 -0.311631 -0.300368 -0.293108 -0.282273 -0.275959 -0.262526 -0.255746 -0.241149 -0.238824 -0.228373 -0.225495 -0.217381 -0.214371 -0.061726 -0.053040 -0.007767 -0.001106 0.011352 0.024689 0.040910 0.056133 0.071439 0.077759 0.084563 0.090598 0.101898 0.114392 0.117898 0.122256 0.124577 0.126545 0.131605 0.133044 0.139286 0.147830 0.153980 0.161302 0.171112 0.175687 0.188731 0.199643 0.203185 0.211693 0.212533 0.221442 0.233485 0.248298 0.252783 0.264915 0.273854 0.296936 0.301680 0.304318 0.306041 0.321553 0.328632 0.332378 0.345302 0.348053 0.351695 0.356992 0.361835 0.367696 0.376214 0.385105 0.392642 0.398284 0.401046 0.401457 0.415970 0.422277 0.426024 0.430629 0.442784 0.467013 0.471412 0.480226 0.504264 0.509457 0.514290 0.523603 0.550580 0.583617 0.593841 0.601146 0.614165 0.624365 0.640404 0.650958 0.661707 0.674116 0.685724 0.707850 0.718772 0.737378 0.746245 0.778533 0.801233 0.813919 0.825278 0.845132 0.849499 0.862553 0.869757 0.893130 0.908180 0.908779 0.929138 0.940716 0.949953 0.954687 0.967135 0.987259 0.995158 1.017423 1.028640 1.052121 1.064727 1.085271 1.096407 1.100938 1.120118 1.142841 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-0.00548 0.00854 -0.00867 -0.00348 -0.00167 -0.01663 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74107 1.22731 0.97845 1.00741 1.07146 0.89843 1.78918 1.80636 1.79907 0.21233 0.20983 0.21140 0.58084 0.79865 0.70000 0.32839 0.82018 0.63685 1.13243 0.85931 0.94585 0.91322 1.26440 0.99183 1.14241 0.44406 0.21885 0.34119 1.13235 0.85943 0.94661 0.92066 1.03679 1.04854 1.35393 0.34170 0.26389 0.52250 1.13237 0.85941 0.94912 0.91432 1.17657 1.29116 0.96462 0.41204 0.50808 0.20946 1.13234 0.85947 0.94244 0.92465 1.26745 0.97043 1.20311 0.47000 0.24987 0.42388 1.13235 0.85949 0.94594 0.91176 0.97798 1.25894 1.19910 0.27134 0.48064 0.40451 1.17441 0.81400 0.73914 0.55006 0.74805 0.89033 0.91986 0.03126 0.07761 0.12470 1.17442 0.81401 0.73806 0.57829 0.87993 0.87899 0.79689 0.08879 0.09256 0.10112 1.17444 0.81403 0.73921 0.55765 0.88884 0.71764 0.94143 0.11818 0.01573 0.19552 1.17446 0.81397 0.74623 0.55515 0.85916 0.88315 0.80292 0.07957 0.03849 0.12196 1.17458 0.81391 0.73006 0.74396 0.89003 0.71441 0.89521 0.10810 0.12811 0.24290 1.17437 0.81416 0.74143 0.62236 0.72660 0.88999 0.98046 0.04754 0.11084 0.24635 1.17445 0.81399 0.74217 0.59774 0.82888 0.90303 0.82871 0.05107 0.03428 0.17646 1.17443 0.81406 0.75690 0.52548 0.88843 0.91611 0.79691 -0.01384 0.21639 0.18273 1.17443 0.81402 0.75881 0.53533 0.90272 0.89166 0.80724 0.04902 0.08639 0.23425 1.17443 0.81417 0.75753 0.51515 0.89501 0.89975 0.80636 0.07578 0.05561 0.21809 1.17443 0.81415 0.75738 0.52179 0.88704 0.91539 0.79893 0.02042 0.16713 0.16847 1.17443 0.81418 0.75720 0.53426 0.91338 0.88947 0.79604 0.15236 0.02323 0.17548 0.51071 0.26582 0.51272 0.22790 0.51139 0.23366 0.50960 0.24193 0.51335 0.19087 0.51105 0.27416 0.51349 0.26659 0.48048 0.16073 0.48597 0.17854 0.48352 0.16137 0.48096 0.15417 0.51413 0.23460 0.51093 0.20520 0.51520 0.25247 0.51450 0.24268 0.51517 0.25127 Mulliken charges: 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 S O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.182780 -0.253552 -0.426401 -0.417156 -0.443657 -0.442051 -0.069425 -0.143063 -0.162657 -0.075055 -0.441267 -0.354109 -0.150781 -0.257600 -0.253865 -0.211878 -0.225124 -0.230013 0.223472 0.259381 0.254947 0.248464 0.295773 0.214798 0.219916 0.358789 0.335490 0.355113 0.364873 0.251271 0.283865 0.232339 0.242822 0.233564 0.00000 1.25524024e+00 -9.73108183e-01 9.54325377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1905 -2.4734 2.4257 4.7096 -123.6861 -113.7731 -109.2962 2.6649 5.3619 -8.3332 -8.1010 1.8120 6.2889 2.6649 5.3619 -8.3332 174.0285 -26.2213 16.3973 -8.1218 -7.8164 14.0043 -16.6093 6.3538 27.1057 4.8902 -5072.5604 -1857.2463 -393.7029 239.7580 104.9069 66.2880 12.2318 -79.4416 50.6799 -1035.7955 -868.2808 -340.2528 -53.0132 9.7169 15.4822 0 -1239.8928431 6.643E-9 7.864E-5 -6.0228586,1.3472066,4.675652,1.9812983,3.9864392,-6.1955207 C01 [X(C12H16O5S1)] 1.2552402 -0.9731082 0.9543254 @ -0.000075047 0.000006256 0.000116257 -0.000119436 0.000338770 -0.000064179 -0.000020282 0.000051750 -0.000047031 -0.000148167 -0.000037597 -0.000019655 -0.000039379 0.000102911 -0.000002979 0.000027488 0.000138771 0.000005921 0.000019377 -0.000117994 0.000006991 0.000040226 0.000082324 0.000013774 -0.000153907 -0.000136015 -0.000035144 0.000082933 -0.000117337 0.000137925 0.000269967 -0.000296627 -0.000237703 -0.000018760 0.000079596 0.000013834 -0.000021696 0.000066528 -0.000000691 0.000063078 -0.000006711 0.000022655 -0.000041435 -0.000032290 -0.000080919 -0.000009004 -0.000027665 0.000006330 0.000041110 -0.000022327 0.000039308 0.000048515 0.000048398 0.000007882 -0.000007977 0.000027299 -0.000038200 0.000008319 0.000030767 -0.000023662 0.000005676 0.000051302 0.000024680 -0.000034220 -0.000012914 -0.000029969 -0.000052528 0.000011590 0.000045588 -0.000020743 0.000007841 0.000030587 -0.000000336 -0.000039188 -0.000025707 0.000003333 -0.000074133 0.000019206 0.000101275 0.000021842 0.000047623 0.000040649 -0.000053652 0.000001233 0.000061915 -0.000097260 0.000007395 -0.000020162 -0.000010496 -0.000002018 -0.000020605 0.000017250 0.000047164 -0.000005415 -0.000013047 0.000012512 -0.000007411 0.000013779 0.000001695 0.000002648 -0.000001722 -0.000000703 256.19039999999984 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,8,7,9,11,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:34SOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s2s8;s1s2s9;s6s10;s1;s13;s13;s14;s15;s16s17;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s6;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000117427 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.19039999999984 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,8,7,9,11,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:34SOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s2s8;s1s2s9;s6s10;s1;s13;s13;s14;s15;s16s17;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s6;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9986.inp" -scrdir="/scratch/" chk=000117427-Freq.chk nprocshared=4 mem=3GB #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 000117427 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000657 0.000109 0.103453 0.029675 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.691964e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.1877826362 220 508 220 72 72 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.19039999999984 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,8,7,9,11,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:34SOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s2s8;s1s2s9;s6s10;s1;s13;s13;s14;s15;s16s17;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s6;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.844413 0.000000 4.735985 4.206796 0.000000 5.107478 2.893133 2.944221 0.000000 3.053198 3.778912 2.816695 4.405041 0.000000 4.583002 2.791958 6.232622 4.325140 6.374798 0.000000 3.439993 2.878176 1.454273 2.526047 2.379160 4.943836 0.000000 4.068216 2.453671 2.449020 1.466496 3.778053 3.873916 1.545755 0.000000 2.855548 2.468527 2.468171 3.076203 1.466454 5.114950 1.543591 2.550445 0.000000 3.335659 1.503802 3.777348 2.474884 4.209152 2.466395 2.485303 1.543190 2.934094 0.000000 1.924912 1.457940 3.844822 3.573228 2.533426 4.091317 2.563956 2.966941 1.553855 2.481716 0.000000 4.577521 2.403436 5.041653 2.998720 5.701479 1.466695 3.904258 2.601477 4.357733 1.530772 3.746791 0.000000 1.851282 3.270419 6.368484 6.069822 4.660316 4.283252 4.986620 5.224896 4.258776 4.067434 2.849000 4.837076 0.000000 2.825571 4.300079 7.302729 7.097110 5.187891 5.477671 6.007168 6.388412 5.011790 5.326017 3.670403 6.088418 1.414964 0.000000 2.841156 3.426282 6.955224 6.205236 5.712092 3.400468 5.507892 5.370184 5.052637 3.960467 3.589511 4.302980 1.414855 2.456635 0.000000 4.147873 5.223957 8.600523 8.094951 6.561950 5.900529 7.266809 7.474297 6.284858 6.270048 4.855844 6.768464 2.446951 1.414514 2.834016 0.000000 4.157052 4.532510 8.307649 7.326970 6.981595 4.051659 6.860196 6.626849 6.316260 5.163075 4.793655 5.225019 2.444203 2.829037 1.414867 2.448960 0.000000 4.675924 5.321117 9.045367 8.196378 7.347045 5.293608 7.635500 7.577575 6.847584 6.201803 5.322934 6.397527 2.825061 2.451008 2.454105 1.414470 1.414510 0.000000 2.997304 3.243047 2.118312 3.453189 2.562789 5.000860 1.114281 2.164260 2.152642 2.671129 2.812896 4.124919 4.677177 5.772269 5.188498 7.061114 6.593139 7.412628 0.000000 4.815415 3.435104 2.670968 2.044731 4.548516 4.261030 2.172427 1.103413 3.498375 2.203137 3.984313 2.902879 6.017583 7.261348 6.039183 8.337972 7.300927 8.355623 2.498793 0.000000 3.818304 2.780337 2.680052 2.793240 2.120894 5.469165 2.174539 2.837353 1.111961 3.408160 2.169813 4.630095 4.986050 5.612446 5.737011 6.795482 6.897254 7.362749 3.074204 3.823552 0.000000 2.809928 2.120028 4.041341 3.439656 4.222785 2.707927 2.686952 2.199522 3.222114 1.108115 2.673323 2.176165 3.642965 5.003574 3.512689 5.989537 4.817115 5.913426 2.392836 2.594639 3.975907 0.000000 2.471232 2.032296 4.662570 4.219577 2.968962 4.580380 3.523474 3.900659 2.223951 3.380981 1.102304 4.430817 2.856276 3.277626 3.731866 4.365664 4.713515 4.979194 3.862937 4.966989 2.455310 3.663948 0.000000 5.282447 2.689362 5.186670 2.620349 6.004896 2.138159 4.218108 2.808763 4.569055 2.177347 4.093731 1.107967 5.518748 6.651868 5.063409 7.290421 5.880591 6.950637 4.691769 3.174576 4.572669 3.096488 4.625250 0.000000 5.213934 3.380508 5.289726 3.449974 6.314881 2.060669 4.286889 2.922192 5.046308 2.169265 4.604421 1.102707 5.587791 6.913982 4.963378 7.600199 5.886617 7.154845 4.370908 2.795495 5.389254 2.504416 5.398787 1.796049 0.000000 4.745442 4.704918 0.992818 3.820177 2.357568 6.927878 1.987498 3.299787 2.559895 4.466788 4.040754 5.837403 6.471993 7.278734 7.229548 8.632403 8.590407 9.215950 2.401001 3.595752 2.835262 4.606264 4.766131 6.030760 6.139897 0.000000 4.852895 2.407683 3.427934 0.993585 4.249263 4.160090 2.818701 2.006644 2.842022 2.534507 3.109153 3.051235 5.626878 6.532434 5.817447 7.470986 6.855323 7.613670 3.774987 2.861230 2.373831 3.573572 3.543503 2.566706 3.772871 4.158844 0.000000 3.223546 4.103982 3.725313 5.041212 0.989374 6.787480 3.271519 4.553168 2.038960 4.817481 2.728098 6.256528 4.589370 4.846999 5.780729 6.189335 6.941706 7.117433 3.480316 5.413444 2.433858 4.860973 2.789820 6.514021 6.974743 3.230426 4.716055 0.000000 4.192363 2.333842 6.254928 4.373719 6.025744 0.993029 4.916382 4.023606 4.782653 2.584899 3.580851 1.996828 3.678351 4.742784 2.896087 5.122430 3.487089 4.590165 5.048497 4.635139 5.078020 2.910991 3.871540 2.430103 2.874308 6.868872 3.992699 6.308451 0.000000 2.937630 4.690552 7.175894 7.306742 4.766761 6.289630 6.006817 6.623574 4.865947 5.770304 3.752938 6.718301 2.177095 1.095185 3.445435 2.184884 3.924127 3.446482 5.796774 7.532556 5.439575 5.475555 3.259575 7.232246 7.559944 7.010765 6.732629 4.267526 5.550692 0.000000 2.974994 3.177212 6.546362 5.697976 5.739680 2.632311 5.100076 4.771339 4.949107 3.303002 3.619952 3.511895 2.182997 3.449068 1.094613 3.928584 2.180848 3.445785 4.731529 5.297714 5.672365 2.752010 4.037970 4.404349 4.023872 6.930346 5.455431 5.989661 2.417722 4.349353 0.000000 5.002071 6.134413 9.389554 8.962063 7.168078 6.938679 8.111450 8.404391 7.014924 7.264267 5.659273 7.791247 3.438797 2.176741 3.929574 1.095583 3.443154 2.181596 7.938086 9.306665 7.458660 7.019802 5.036416 8.254829 8.654669 9.349365 8.286173 6.670129 6.122390 2.514027 5.024120 0.000000 5.014797 5.061904 8.907003 7.696685 7.839534 3.928720 7.454157 7.026638 7.063123 5.500995 5.562541 5.271623 3.434770 3.924517 2.173805 3.443556 1.095498 2.182322 7.186179 7.600651 7.620816 5.172109 5.563880 5.926214 5.815350 9.278827 7.276910 7.875494 3.528475 5.019573 2.503165 4.351434 0.000000 5.771543 6.280827 10.105579 9.124203 8.413909 6.005854 8.692969 8.567423 7.895820 7.159643 6.362104 7.212793 3.920742 3.443716 3.446086 2.180083 2.180199 1.095682 8.489348 9.335230 8.360637 6.904880 5.962270 7.715995 7.951729 10.292276 8.513345 8.151151 5.318977 4.352814 4.349909 2.513771 2.515064 0.000000 C12H16O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.19039999999984 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,8,7,9,11,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:34SOOOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s2s8;s1s2s9;s6s10;s1;s13;s13;s14;s15;s16s17;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s6;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6289972 0.2555567 0.1966223 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= 10440 NPrTT= 52428 LenC2= 9368 LenP2D= 29997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.11D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1239.59603500577 -1239.60818583144 -0.012150825662 -1239.87158239796 -0.263396566529 -1239.88300740696 -0.011425008999 -1239.89187101072 -0.008863603759 -1239.89281238937 -0.000941378646 -1239.89288517202 -0.000072782651 -1239.89289525777 -0.000010085746 -1239.89281005530 0.000085202465 -1239.89281062452 -0.000000569220 -1239.89281054589 0.000000078631 -1239.89281080096 -0.000000255067 -1239.89281080678 -0.000000005819 -1239.89281080759 -0.000000000814 -1239.89281080763 -0.000000000044 -1239.89281080762 0.000000000010 -1239.89281081 16 1.234851049188e+03 -6.000031023655e+03 1.983099381024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907109. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.93D+02 7.58D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 6.13D+01 1.71D+00. 102 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.15D-01 5.54D-02. 102 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 9.30D-05 6.95D-04. 79 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.43D-08 1.39D-05. 6 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.98D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 8.65D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.259 3.248 161.375 11.552 -9.370 109.808 337.387 9.474 295.410 27.730 -18.043 212.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2400.300S 2017-08-21T14:27:09.000+02:00 -88.09510 -18.80653 -18.79345 -18.76645 -18.76200 -18.76132 -10.00296 -9.98368 -9.96937 -9.96845 -9.96670 -9.95189 -9.94744 -9.92395 -9.92216 -9.92133 -9.92011 -9.91948 -7.69601 -5.71917 -5.71463 -5.70514 -0.98222 -0.96305 -0.94056 -0.92773 -0.92600 -0.79450 -0.74216 -0.73099 -0.70983 -0.68940 -0.65781 -0.63459 -0.59684 -0.56873 -0.55934 -0.54463 -0.52247 -0.50032 -0.48424 -0.47891 -0.46831 -0.45585 -0.43736 -0.42388 -0.42210 -0.41549 -0.41278 -0.39729 -0.38770 -0.37982 -0.37535 -0.37313 -0.35640 -0.34869 -0.33418 -0.33217 -0.31762 -0.31163 -0.30036 -0.29311 -0.28228 -0.27596 -0.26252 -0.25574 -0.24116 -0.23883 -0.22838 -0.22548 -0.21738 -0.21436 -0.06173 -0.05304 -0.00776 -0.00110 0.01135 0.02470 0.04091 0.05613 0.07144 0.07777 0.08456 0.09060 0.10190 0.11440 0.11791 0.12226 0.12458 0.12654 0.13161 0.13305 0.13929 0.14783 0.15399 0.16131 0.17112 0.17569 0.18873 0.19964 0.20318 0.21169 0.21255 0.22146 0.23349 0.24830 0.25278 0.26492 0.27388 0.29694 0.30168 0.30433 0.30604 0.32157 0.32864 0.33239 0.34532 0.34806 0.35168 0.35699 0.36184 0.36770 0.37627 0.38511 0.39266 0.39832 0.40106 0.40146 0.41597 0.42228 0.42605 0.43063 0.44279 0.46702 0.47142 0.48024 0.50426 0.50948 0.51431 0.52361 0.55058 0.58361 0.59383 0.60115 0.61418 0.62436 0.64041 0.65095 0.66173 0.67412 0.68573 0.70785 0.71877 0.73738 0.74625 0.77854 0.80122 0.81392 0.82528 0.84514 0.84951 0.86256 0.86976 0.89312 0.90817 0.90879 0.92914 0.94072 0.94994 0.95469 0.96712 0.98726 0.99516 1.01742 1.02863 1.05212 1.06473 1.08527 1.09641 1.10094 1.12012 1.14284 1.14996 1.17010 1.17820 1.19155 1.22703 1.25231 1.27076 1.32763 1.34339 1.43520 1.48421 1.64266 1.67132 1.71461 1.74829 1.80474 5.14721 5.18947 5.27880 7.46762 22.28446 22.39316 22.49875 22.53007 22.54037 22.55385 22.59290 22.61853 22.63526 22.64212 22.65204 22.76296 41.47264 41.49172 41.51279 41.51840 41.55558 191.71899 1-A. Mulliken charges: 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 S O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.182676 -0.253633 -0.426434 -0.417197 -0.443671 -0.442069 -0.069616 -0.142836 -0.162415 -0.074989 -0.441159 -0.354137 -0.150678 -0.257685 -0.253760 -0.211866 -0.225135 -0.230015 0.223512 0.259366 0.254868 0.248420 0.295743 0.214785 0.219899 0.358777 0.335498 0.355114 0.364869 0.251281 0.283772 0.232319 0.242831 0.233564 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O O C C C C C C C C C C C C 0.182676 -0.253633 -0.067657 -0.081699 -0.088557 -0.077200 0.153897 0.116530 0.092452 0.173431 -0.145417 0.080546 -0.150678 -0.006404 0.030012 0.020453 0.017696 0.003549 0.00000 1.31177118e+00 -9.93369547e-01 8.51697786e-01 2.13258656e+02 3.24833542e+00 1.61375327e+02 1.15523385e+01 -9.37011962e+00 1.09807690e+02 -12.5380 -5.4598 -2.4389 -0.0022 -0.0015 -0.0008 24.8665 37.5465 56.8492 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3167 36.9734 56.8322 73.6240 89.0203 106.5521 108.7058 147.6470 162.9864 209.3991 226.1441 231.8041 258.6128 270.4561 275.7941 321.6559 341.6727 353.1803 380.5418 398.8024 405.4490 423.9680 441.8794 448.4343 469.6132 491.3665 556.1982 588.5419 610.8951 658.7898 662.9828 679.8255 701.4816 749.9597 755.4639 769.8977 844.0809 854.9715 918.3643 931.8041 952.2407 969.0482 980.5373 986.0675 987.3901 1001.5627 1007.5460 1014.8052 1019.7534 1042.4807 1060.3072 1070.9730 1073.9409 1078.2129 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