Gaussian 09 GINC-KIMIK2080 CBGUSER 000019578 EM64L-G09RevD.01 27-Apr-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 295.2077609999999 0 1 AuxInfo=1/0/N:15,17,18,16,14,11,12,10,13,9,5,6,7,8,4,3,2,1/E:(2,3)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4,17.1/rA:33SS1P4OO1O1OOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s9;s9;s10;s4s12;s11s13;s10;s1;s7;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2035.inp" -scrdir="/scratch/" chk=000019578.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 000019578 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 32 32 31 16 16 16 16 16 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 31.9720718 31.9720718 30.9737634 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 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 1 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 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 1 1 1 1 2 3 3 3 4 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 9 16 3 4 7 8 13 17 18 10 11 12 15 14 19 13 20 14 21 22 23 24 25 26 27 28 29 30 31 32 33 1.4546 1.4552 1.7501 1.7776 1.9503 1.6213 1.6285 1.627 1.3689 1.4178 1.4175 1.3949 1.395 1.3949 1.4937 1.3949 1.086 1.3911 1.087 1.3908 1.0836 1.0979 1.0917 1.0883 1.0859 1.0935 1.0917 1.0928 1.0926 1.0928 1.0928 1.0926 1.0932 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 5 5 5 6 6 9 2 2 2 4 4 7 3 3 3 1 1 10 9 9 12 9 9 14 10 10 13 4 4 12 11 11 13 10 10 10 22 22 23 1 1 1 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 1 1 1 1 1 1 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 9 16 9 16 16 4 7 8 7 8 8 13 17 18 10 11 11 12 15 15 14 19 19 13 20 20 12 14 14 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 119.9291 107.7863 108.0076 108.7515 107.0422 104.2423 116.9555 115.892 117.3022 101.0447 102.0482 100.935 126.4774 119.8498 119.7967 121.216 118.7912 119.9928 119.9986 121.3292 118.6722 120.0048 121.764 118.2312 119.7202 120.8349 119.4449 119.7086 119.7269 120.5645 119.7192 117.8953 122.384 110.1699 112.333 112.4988 104.758 104.8799 111.6406 111.6385 107.2668 109.1322 108.3064 111.3508 109.0268 108.5591 110.2452 110.3014 108.8449 108.8552 109.9929 108.5946 109.8058 110.5079 108.8639 108.9188 110.1095 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 5 5 6 6 16 16 5 5 5 6 6 6 9 9 9 2 7 8 2 4 8 2 4 7 3 3 3 3 3 3 3 3 1 1 11 11 1 1 10 10 9 9 15 15 9 9 9 12 12 12 9 9 19 19 10 10 20 20 4 4 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 4 4 4 7 7 7 8 8 8 13 13 17 17 17 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 13 13 13 13 14 14 14 14 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 13 13 13 17 17 17 18 18 18 12 14 28 29 30 31 32 33 12 15 12 15 14 19 14 19 13 20 13 20 22 23 24 22 23 24 13 21 13 21 4 14 4 14 11 21 11 21 44.6312 -135.3936 176.1029 -3.9219 -69.9753 109.9999 -37.4075 81.093 -160.9255 -167.8261 -49.3256 68.6559 77.0424 -164.4571 -46.4756 -53.2497 179.9943 76.1497 -67.4522 60.0025 164.7357 -50.817 -179.9993 76.0699 149.9227 -29.994 -178.0959 62.761 -58.907 -163.8392 77.2309 -44.4282 179.9615 -0.0742 -0.0134 179.9509 -179.9571 -0.0182 0.0184 179.9573 0.0059 -179.9443 -179.9593 0.0905 -178.7835 -62.4057 64.5849 1.1812 117.559 -115.4504 -0.0158 -179.5777 -179.9569 0.4813 -179.9194 -0.0034 0.0315 179.9475 179.9244 -0.5342 0.0084 179.5498 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-06 162 198 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 33 33 33 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= 11325 NPrTT= 55035 LenC2= 9514 LenP2D= 28921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.37D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00163 0.00316 0.00907 0.01042 0.01346 0.01646 0.01781 0.02075 0.02154 0.02167 0.02180 0.02183 0.02193 0.02208 0.02283 0.02438 0.03048 0.06387 0.06715 0.07227 0.07375 0.08560 0.09030 0.10262 0.10411 0.10850 0.10865 0.11274 0.12137 0.12501 0.13869 0.14917 0.15463 0.15794 0.15964 0.15989 0.16000 0.16001 0.16002 0.16006 0.16011 0.16034 0.16076 0.16265 0.16334 0.16695 0.17232 0.18275 0.19045 0.21115 0.21770 0.22795 0.23697 0.24801 0.24922 0.24953 0.25036 0.25274 0.26140 0.28921 0.30341 0.33122 0.33844 0.34282 0.34414 0.34458 0.34495 0.34498 0.34523 0.34530 0.34616 0.34737 0.35100 0.35182 0.35280 0.35386 0.35519 0.37115 0.39851 0.42490 0.42870 0.43943 0.44332 0.46110 0.46394 0.46667 0.47372 0.48670 0.49137 0.54177 0.67229 0.93516 RFO step: Lambda=-2.52799476D-08. 1 2 3 0.00277322 0.00000243 0.00000000 0.00000118 0.00000001 0.00000001 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 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 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 3.09525 3.09513 3.61110 3.61734 3.88865 3.29985 3.24883 3.25156 2.67667 2.80163 2.80692 2.67776 2.65571 2.67845 2.86949 2.66173 2.07069 2.66607 2.06812 2.66927 2.06726 2.08288 2.08482 2.09394 2.07530 2.07693 2.07583 2.07784 2.08893 2.08512 2.07764 2.08905 2.08437 2.10266 1.93025 1.87088 1.85339 1.85626 1.83161 2.06623 2.05883 2.07000 1.72191 1.73106 1.74889 2.14950 2.07561 2.06162 2.12870 1.98801 2.16537 2.01970 2.16768 2.09571 2.07985 2.08079 2.12227 2.11251 2.09686 2.07380 2.02265 2.13303 2.12593 2.06271 2.11606 2.10410 1.92843 1.94232 1.93800 1.90202 1.86888 1.88194 1.87587 1.82414 1.86458 1.95622 1.97323 1.95891 1.82383 1.93440 1.92034 1.92867 1.92652 1.92777 1.82344 1.93288 1.91878 1.92718 1.92800 1.93102 0.71897 -2.37404 3.02837 -0.06464 -1.29314 1.89703 -0.93441 1.14696 -3.05706 3.07818 -1.12364 0.95553 1.11855 -3.08327 -1.00410 -0.87985 -3.12117 1.38359 -0.70959 1.53670 -2.98307 -0.89754 3.12468 1.36879 2.44929 -0.75164 2.92086 0.84312 -1.29414 2.96645 0.89146 -1.24781 -3.11325 0.04311 -0.02527 3.13109 3.11057 -0.00613 0.01872 -3.09797 0.01151 -3.13490 3.13899 -0.00742 -2.78937 -0.67383 1.42275 0.36760 2.48313 -1.70347 0.00231 -3.11259 3.11840 0.00349 3.09068 0.00816 -0.04616 -3.12868 -3.09408 0.02101 -0.01530 3.09979 -0.00001 -0.00002 0.00005 0.00003 -0.00005 -0.00005 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00010 -0.00011 -0.00012 -0.00020 -0.00021 -0.00021 -0.00014 -0.00015 -0.00015 0.00023 0.00017 0.00015 0.00020 0.00026 0.00033 -0.00145 -0.00144 -0.00150 0.00191 0.00216 0.00018 0.00017 0.00015 0.00052 0.00049 0.00051 0.00020 0.00020 0.00012 0.00012 -0.00013 -0.00010 -0.00005 -0.00002 -0.00007 -0.00005 -0.00007 -0.00005 -0.00041 -0.00031 -0.00042 -0.00040 -0.00031 -0.00041 -0.00006 -0.00004 -0.00009 -0.00007 0.00021 -0.00004 0.00019 -0.00006 -0.00015 -0.00017 0.00011 0.00008 -0.00002 -0.00002 -0.00001 -0.00002 -0.00012 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00005 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00004 0.00004 -0.00007 -0.00004 -0.00008 -0.00005 -0.00007 -0.00004 -0.00038 -0.00038 -0.00038 -0.00036 -0.00036 -0.00035 -0.00037 -0.00037 -0.00036 0.00005 0.00003 0.00005 0.00034 0.00034 0.00028 -0.00029 -0.00026 -0.00024 0.00066 0.00038 -0.00014 -0.00014 -0.00013 0.00006 0.00009 0.00007 -0.00003 0.00003 -0.00007 -0.00001 0.00000 0.00005 0.00003 0.00008 0.00001 -0.00002 -0.00005 -0.00008 -0.00030 -0.00030 -0.00033 -0.00024 -0.00024 -0.00026 0.00006 0.00013 0.00001 0.00008 -0.00020 0.00008 -0.00016 0.00012 0.00018 0.00011 -0.00012 -0.00019 -0.00003 -0.00007 0.00041 0.00036 -0.00008 -0.00031 -0.00003 -0.00011 0.00008 0.00004 0.00003 0.00001 -0.00006 0.00000 -0.00001 0.00006 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00003 -0.00007 0.00005 0.00000 0.00000 0.00019 0.00010 -0.00003 0.00002 -0.00006 0.00004 -0.00003 -0.00002 0.00005 0.00000 0.00008 -0.00008 -0.00001 0.00001 0.00000 -0.00017 0.00013 0.00004 -0.00004 -0.00014 0.00018 0.00004 -0.00003 -0.00002 0.00007 0.00002 -0.00008 -0.00005 -0.00005 -0.00009 0.00004 0.00008 0.00006 -0.00003 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00004 0.00003 0.00003 0.00003 -0.00045 -0.00035 -0.00042 -0.00032 -0.00045 -0.00034 -0.00049 -0.00049 -0.00050 -0.00056 -0.00057 -0.00057 -0.00051 -0.00051 -0.00051 0.00029 0.00021 0.00020 0.00054 0.00060 0.00061 -0.00174 -0.00170 -0.00175 0.00258 0.00254 0.00004 0.00002 0.00002 0.00058 0.00058 0.00058 0.00016 0.00023 0.00005 0.00011 -0.00013 -0.00005 -0.00002 0.00006 -0.00006 -0.00007 -0.00012 -0.00013 -0.00071 -0.00061 -0.00074 -0.00064 -0.00055 -0.00068 0.00000 0.00009 -0.00008 0.00001 0.00001 0.00004 0.00002 0.00006 0.00003 -0.00006 -0.00001 -0.00010 3.09522 3.09505 3.61151 3.61771 3.88857 3.29954 3.24881 3.25144 2.67674 2.80167 2.80695 2.67777 2.65565 2.67845 2.86948 2.66179 2.07069 2.66607 2.06811 2.66922 2.06726 2.08288 2.08482 2.09396 2.07531 2.07694 2.07583 2.07784 2.08893 2.08512 2.07764 2.08905 2.08438 2.10272 1.93024 1.87089 1.85335 1.85626 1.83160 2.06623 2.05886 2.06993 1.72195 1.73106 1.74890 2.14969 2.07570 2.06159 2.12872 1.98795 2.16541 2.01967 2.16766 2.09576 2.07985 2.08087 2.12219 2.11250 2.09686 2.07381 2.02248 2.13315 2.12598 2.06267 2.11592 2.10428 1.92847 1.94229 1.93798 1.90209 1.86890 1.88186 1.87582 1.82409 1.86449 1.95626 1.97330 1.95897 1.82380 1.93440 1.92035 1.92870 1.92651 1.92778 1.82340 1.93286 1.91874 1.92721 1.92803 1.93104 0.71852 -2.37439 3.02795 -0.06496 -1.29359 1.89668 -0.93489 1.14647 -3.05755 3.07762 -1.12420 0.95496 1.11804 -3.08378 -1.00461 -0.87956 -3.12096 1.38379 -0.70905 1.53731 -2.98246 -0.89929 3.12298 1.36704 2.45187 -0.74909 2.92090 0.84315 -1.29412 2.96703 0.89205 -1.24722 -3.11308 0.04334 -0.02522 3.13120 3.11044 -0.00618 0.01870 -3.09791 0.01145 -3.13497 3.13887 -0.00755 -2.79008 -0.67445 1.42200 0.36696 2.48259 -1.70415 0.00231 -3.11250 3.11831 0.00350 3.09069 0.00820 -0.04613 -3.12862 -3.09405 0.02095 -0.01531 3.09968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.009277 0.002773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.646536e-08 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 1 1 1 1 2 3 3 3 4 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 9 16 3 4 7 8 13 17 18 10 11 12 15 14 19 13 20 14 21 22 23 24 25 26 27 28 29 30 31 32 33 1.6379 1.6379 1.9109 1.9142 2.0578 1.7462 1.7192 1.7207 1.4164 1.4826 1.4854 1.417 1.4053 1.4174 1.5185 1.4085 1.0958 1.4108 1.0944 1.4125 1.0939 1.1022 1.1032 1.1081 1.0982 1.0991 1.0985 1.0995 1.1054 1.1034 1.0994 1.1055 1.103 -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 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 5 5 5 6 6 9 2 2 2 4 4 7 3 3 3 1 1 10 9 9 12 9 9 14 10 10 13 4 4 12 11 11 13 10 10 10 22 22 23 1 1 1 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 1 1 1 1 1 1 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 9 16 9 16 16 4 7 8 7 8 8 13 17 18 10 11 11 12 15 15 14 19 19 13 20 20 12 14 14 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 120.4736 110.5952 107.1937 106.1915 106.3559 104.9435 118.3862 117.9621 118.6021 98.6581 99.1825 100.2043 123.1572 118.9235 118.1222 121.9654 113.9047 124.0666 115.7203 124.199 120.0753 119.1665 119.2207 121.5969 121.0381 120.1411 118.8203 115.8894 122.2133 121.8069 118.1847 121.2412 120.5562 110.4911 111.2867 111.039 108.978 107.079 107.827 107.4793 104.5154 106.8325 112.0832 113.0576 112.2376 104.4978 110.8329 110.0273 110.5044 110.3816 110.4533 104.4753 110.7456 109.9378 110.4194 110.4662 110.639 -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 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 5 5 6 6 16 16 5 5 5 6 6 6 9 9 9 2 7 8 2 4 8 2 4 7 3 3 3 3 3 3 3 3 1 1 11 11 1 1 10 10 9 9 15 15 9 9 9 12 12 12 9 9 19 19 10 10 20 20 4 4 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 4 4 4 7 7 7 8 8 8 13 13 17 17 17 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 13 13 13 13 14 14 14 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 13 13 13 17 17 17 18 18 18 12 14 28 29 30 31 32 33 12 15 12 15 14 19 14 19 13 20 13 20 22 23 24 22 23 24 13 21 13 21 4 14 4 14 11 21 11 41.194 -136.0227 173.5129 -3.7038 -74.0917 108.6916 -53.5375 65.7162 -175.1564 176.3667 -64.3796 54.7478 64.0881 -176.6581 -57.5307 -50.4115 -178.8299 79.2738 -40.6568 88.0466 -170.9175 -51.4255 179.0309 78.4257 140.3339 -43.0657 167.3529 48.3075 -74.1488 169.9649 51.0771 -71.4941 -178.376 2.4702 -1.448 179.3982 178.2223 -0.3513 1.0728 -177.5008 0.6595 -179.6165 179.8508 -0.4252 -159.819 -38.6079 81.5173 21.0619 142.2731 -97.6017 0.1325 -178.3382 178.6709 0.2002 177.083 0.4674 -2.6446 -179.2601 -177.2778 1.2038 -0.8768 -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 0 295.2077609999999 AuxInfo=1/0/N:15,17,18,16,14,11,12,10,13,9,5,6,7,8,4,3,2,1/E:(2,3)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4,17.1/rA:33SS1P4OO1O1OOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s9;s9;s10;s4s12;s11s13;s10;s1;s7;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.188596 0.000000 6.980770 1.950289 0.000000 5.900723 3.049382 1.621265 0.000000 1.454625 8.235374 7.787395 6.508365 0.000000 1.455181 7.465658 7.346487 6.497307 2.519065 0.000000 8.354552 3.037965 1.628458 2.508376 9.012261 8.828358 0.000000 7.153658 3.059691 1.627007 2.525244 7.951753 7.265125 2.510822 0.000000 1.750129 5.651029 5.277935 4.150870 2.595032 2.611108 6.612920 5.545045 0.000000 2.745783 5.568219 5.039313 3.658552 3.082403 3.905220 6.144395 5.598399 1.394940 0.000000 2.713056 4.833244 4.465555 3.658467 3.747018 2.895316 5.935140 4.479065 1.395004 2.416074 0.000000 4.038825 4.637056 3.875404 2.386718 4.424175 5.024632 4.824318 4.610093 2.416045 1.394888 2.789704 0.000000 4.531865 3.600077 2.672299 1.368892 5.176897 5.170357 3.851096 3.256344 2.781979 2.409314 2.409045 1.391084 0.000000 4.016718 3.722580 3.092846 2.386669 4.910485 4.287178 4.554855 3.158132 2.416188 2.789873 1.394903 2.415980 1.390772 0.000000 3.086542 6.814335 6.330964 4.871544 2.874086 4.498662 7.277384 7.002828 2.518689 1.493705 3.794952 2.485202 3.767009 4.283314 0.000000 1.777558 7.370956 7.563016 6.574924 2.621895 2.606424 8.944969 8.029409 2.784493 3.384443 3.752278 4.634580 5.265537 4.909644 3.358705 0.000000 8.779568 3.617342 2.638270 3.013681 9.344338 9.443237 1.417823 3.852104 7.043830 6.327357 6.608666 4.951438 4.317804 5.306199 7.240990 9.195258 0.000000 8.261557 3.497074 2.635987 3.880150 9.150937 8.197613 3.177065 1.417472 6.737836 6.920681 5.550056 5.983292 4.609995 4.325290 8.353301 9.105236 4.577521 0.000000 2.875136 5.294905 5.080287 4.519214 4.041928 2.487778 6.615484 4.849615 2.172646 3.411755 1.085980 3.875312 3.381665 2.135002 4.687862 3.953732 7.418715 5.718104 0.000000 4.909133 4.986872 4.146443 2.615107 5.104799 6.008947 4.762264 5.078818 3.406693 2.163719 3.876634 1.087014 2.145553 3.395326 2.695253 5.355492 4.596045 6.464101 4.962095 0.000000 4.842164 3.406701 2.799654 2.664020 5.809770 4.846075 4.322313 2.454683 3.383401 3.872891 2.129356 3.411508 2.173157 1.083562 5.366501 5.745142 5.307070 3.424865 2.415570 4.307233 0.000000 4.178190 6.896688 6.318754 4.803694 3.899688 5.575514 7.047291 7.139985 3.418306 2.137183 4.553188 2.548981 3.938532 4.760372 1.097929 4.355633 6.819799 8.525000 5.534410 2.288591 5.827845 0.000000 3.053861 7.691844 7.050907 5.541500 2.340751 4.440799 7.974555 7.545650 2.874366 2.159232 4.183960 3.210329 4.415488 4.811411 1.091713 3.643011 8.002865 8.903099 4.972128 3.437239 5.871405 1.734345 0.000000 3.084651 7.064983 6.868392 5.526215 3.027426 4.508676 7.886530 7.640119 2.889286 2.158601 4.194921 3.196814 4.406325 4.812198 1.088267 2.761491 7.797476 8.940892 4.987923 3.413957 5.874849 1.733040 1.803455 0.000000 2.400505 7.653443 7.791299 6.677934 2.760229 3.533154 9.054220 8.412623 3.151677 3.300253 4.327599 4.543468 5.418511 5.336615 2.834075 1.085894 9.144085 9.572124 4.737607 5.071736 6.272859 3.715075 3.160008 2.000553 0.000000 2.347206 8.295557 8.554286 7.614764 3.011411 2.743390 9.975246 8.941270 3.714261 4.426580 4.577413 5.705039 6.293476 5.822864 4.313299 1.093507 10.263538 9.959502 4.574353 6.434936 6.585740 5.315274 4.435694 3.678073 1.766597 0.000000 2.371414 6.590380 7.012281 6.205659 3.515254 2.918553 8.445369 7.547099 2.848792 3.492687 3.514658 4.529543 4.968283 4.546513 3.774125 1.091717 8.716603 8.542025 3.681585 5.290581 5.289968 4.682784 4.296206 3.178988 1.798396 1.779321 0.000000 9.771868 4.580201 3.553859 3.957556 10.270168 10.442598 2.047160 4.525683 8.031395 7.276992 7.598551 5.885894 5.287950 6.279101 8.134125 10.236266 1.092845 5.087562 8.401367 5.449191 6.234572 7.641199 8.846999 8.734239 10.158483 11.309798 9.786520 0.000000 8.963753 3.249121 2.917831 3.481133 9.630279 9.625184 2.067838 4.330587 7.267580 6.574836 6.843369 5.258807 4.662271 5.590890 7.461538 9.182028 1.092554 4.935594 7.628815 4.924650 5.590072 7.055771 8.322888 7.879412 9.121832 10.236509 8.606710 1.777448 0.000000 8.171065 4.007582 2.889499 2.634726 8.612304 8.960588 2.068686 4.141001 6.456340 5.588862 6.209495 4.202664 3.820041 4.998478 6.374457 8.595383 1.092760 5.123555 7.117823 3.691098 5.211134 5.868867 7.109751 6.971317 8.455294 9.680776 8.214067 1.777730 1.790027 0.000000 8.621876 4.564384 3.535990 4.550072 9.439636 8.462505 3.942322 2.047275 7.167931 7.426599 5.949171 6.553265 5.196838 4.815070 8.862293 9.628954 5.358151 1.092809 6.022652 7.065234 3.885102 9.069264 9.302896 9.520228 10.137641 10.445034 9.141558 5.755340 5.845045 5.851039 0.000000 8.107100 3.280547 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0.18496 0.23408 1.17411 0.81422 0.72952 0.76604 0.96421 0.96774 0.85406 0.22997 0.19887 0.11020 1.17427 0.81441 0.74869 0.65789 0.99331 0.70708 0.96890 0.20336 0.04810 0.17667 1.17428 0.81442 0.75043 0.65288 0.84569 0.83105 0.99038 0.11685 0.10101 0.20500 0.51143 0.19170 0.51438 0.21378 0.51375 0.19192 0.51496 0.25507 0.50373 0.19048 0.51799 0.25565 0.50714 0.22866 0.50214 0.19902 0.50380 0.23020 0.51457 0.23721 0.51537 0.24615 0.51598 0.24000 0.51441 0.23586 0.51561 0.24171 0.51611 0.23970 4.2777 3.0707 2.3575 5.7694 -134.7304 -118.4591 -136.2868 -10.7225 -19.8336 2.5705 -4.9049 11.3663 -6.4614 -10.7225 -19.8336 2.5705 102.3312 41.1346 -65.5523 54.8129 50.5474 46.9234 -42.3353 6.8201 -27.5484 11.8687 -8292.1256 -1298.2244 -751.8478 -83.4056 -551.0910 -75.8632 29.5246 -181.9337 24.3453 -1474.0028 -1535.7496 -352.6785 65.5952 -60.4922 17.8729 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 0 295.2077609999999 AuxInfo=1/0/N:15,17,18,16,14,11,12,10,13,9,5,6,7,8,4,3,2,1/E:(2,3)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4,17.1/rA:33SS1P4OO1O1OOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s9;s9;s10;s4s12;s11s13;s10;s1;s7;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.473424 0.000000 7.239647 2.057784 0.000000 6.081495 3.271133 1.746204 0.000000 1.637935 8.692946 8.237480 6.847972 0.000000 1.637871 7.783198 7.576412 6.659155 2.843676 0.000000 8.654766 3.241569 1.719208 2.628451 9.475865 9.100230 0.000000 7.406116 3.253487 1.720650 2.639850 8.434612 7.416808 2.639021 0.000000 1.910910 5.798001 5.389440 4.174329 2.921714 2.842480 6.756357 5.682331 0.000000 2.920021 5.679394 5.166508 3.715892 3.391440 4.171017 6.298736 5.791385 1.417009 0.000000 2.793378 5.118570 4.650189 3.738295 4.022333 2.952623 6.148312 4.633444 1.405339 2.492761 0.000000 4.202603 4.690699 3.940789 2.396202 4.747881 5.227369 4.929343 4.740812 2.400023 1.417377 2.821753 0.000000 4.667024 3.767206 2.785870 1.416431 5.495548 5.288281 4.006440 3.369917 2.760630 2.462005 2.420444 1.410822 0.000000 4.132150 4.037572 3.282516 2.476803 5.222147 4.342391 4.766770 3.281861 2.426582 2.886163 1.408526 2.467037 1.412515 0.000000 3.302974 6.868752 6.447173 4.936412 3.175649 4.855883 7.414988 7.215538 2.594695 1.518467 3.899505 2.543981 3.848156 4.404395 0.000000 1.914216 7.631751 7.878055 6.895724 2.863686 2.848268 9.349971 8.325737 3.033529 3.687684 3.929235 4.940616 5.529801 5.136324 3.711759 0.000000 9.343133 3.602276 2.760271 3.434594 10.101645 9.972265 1.482560 4.050285 7.444228 6.770543 7.044908 5.377483 4.761562 5.741820 7.676870 9.833030 0.000000 8.577396 3.691716 2.752505 4.060843 9.710344 8.401745 3.334233 1.485359 6.948296 7.174411 5.785409 6.167144 4.784697 4.525549 8.620601 9.421482 4.660882 0.000000 2.827412 5.712820 5.357296 4.657006 4.190412 2.357580 6.915136 5.079110 2.163139 3.465576 1.095761 3.916459 3.430159 2.191333 4.757377 3.999951 7.904461 6.047239 0.000000 5.098169 4.938762 4.141088 2.576746 5.440156 6.245229 4.791749 5.175471 3.407034 2.182764 3.915604 1.094401 2.162579 3.443824 2.752540 5.698509 4.979715 6.604687 5.010544 0.000000 4.976947 3.837133 3.008730 2.735852 6.134096 4.888350 4.528967 2.531988 3.428569 3.979582 2.186087 3.455163 2.182442 1.093949 5.497613 5.984524 5.684815 3.609881 2.550009 4.338102 0.000000 4.350153 7.064819 6.484650 4.891337 4.055873 5.871290 7.214322 7.359516 3.464855 2.166192 4.642027 2.653877 4.052744 4.887632 1.102211 4.799658 7.345855 8.805272 5.586585 2.427490 5.953882 0.000000 2.929871 7.795832 7.295408 5.746289 2.311796 4.513695 8.292467 7.889573 2.814426 2.176974 4.184475 3.386563 4.580146 4.923519 1.103240 3.556238 8.647845 9.293968 4.876546 3.697797 5.996949 1.795245 0.000000 3.552198 6.909000 6.808619 5.457729 3.598282 5.127265 7.835033 7.722262 3.073176 2.177531 4.366021 3.131846 4.389447 4.914704 1.108065 3.353350 7.969736 9.067889 5.167962 3.279468 5.994620 1.777654 1.787020 0.000000 2.476512 7.638679 7.883226 6.802117 3.006800 3.764525 9.244357 8.525657 3.210300 3.420593 4.334601 4.672510 5.497375 5.385706 3.074153 1.098204 9.580824 9.699540 4.650581 5.255773 6.335110 4.095285 3.009738 2.489510 0.000000 2.434500 8.667041 8.924913 7.944403 3.059519 3.030382 10.414989 9.289599 3.957082 4.674403 4.794526 5.977752 6.560642 6.082140 4.566637 1.099066 10.925254 10.351320 4.690175 6.732803 6.881526 5.638076 4.210050 4.214299 1.822511 0.000000 2.467525 6.952816 7.413939 6.649638 3.769856 2.987152 8.967361 7.861902 3.139422 3.912816 3.711961 4.963898 5.334749 4.826683 4.243415 1.098481 9.464088 8.848073 3.704277 5.777616 5.564126 5.309910 4.316709 3.835697 1.832393 1.824392 0.000000 10.340327 4.556927 3.637038 4.334553 11.048741 10.948651 2.055036 4.652982 8.432872 7.745705 8.006563 6.336148 5.713761 6.672599 8.625261 10.895626 1.099544 5.076400 8.847451 5.890314 6.544229 8.225819 9.574249 8.962468 10.640069 11.985499 10.543608 0.000000 9.502146 3.076262 2.931280 3.890492 10.379612 10.105588 2.141404 4.356281 7.644203 7.028784 7.225983 5.701366 5.079030 5.967147 7.936974 9.800812 1.105413 4.793862 8.046423 5.364575 5.889506 7.691491 8.954102 8.090032 9.553663 10.893503 9.335188 1.811748 0.000000 8.920433 4.004632 3.119817 3.221834 9.546106 9.708480 2.129770 4.536144 7.038778 6.193184 6.839647 4.804155 4.458465 5.630702 6.941048 9.391441 1.103396 5.400213 7.789975 4.228038 5.778756 6.503254 7.924274 7.236733 9.039709 10.484972 9.121964 1.808741 1.814348 0.000000 8.625081 4.626125 3.637132 4.676902 9.747329 8.271089 4.265852 2.057055 7.122805 7.509462 5.863842 6.623965 5.218989 4.726658 8.993758 9.608339 5.660264 1.099442 5.961810 7.166696 3.703016 9.239567 9.562071 9.507586 9.985738 10.473103 9.058006 6.036699 5.865681 6.346287 0.000000 8.615424 3.189543 2.936925 4.429000 9.873876 8.402336 3.762167 2.142813 7.045147 7.331965 5.870938 6.389744 5.030698 4.692180 8.775959 9.260570 4.897378 1.105477 6.076601 6.864911 3.790660 9.037736 9.489740 9.098877 9.561557 10.182683 8.580352 5.406227 4.778326 5.673349 1.810784 0.000000 9.497661 4.127004 3.085691 4.471420 10.560177 9.407917 3.066461 2.130789 7.796395 7.878743 6.709883 6.753893 5.429553 5.386636 9.270174 10.344978 4.308824 1.103002 7.052138 7.042398 4.553432 9.342895 9.987150 9.733614 10.553879 11.304559 9.796375 4.499187 4.505193 5.171803 1.809262 1.816117 0.000000 0.6654495 0.1324839 0.1244999 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 55035 LenC2= 9363 LenP2D= 28065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.38D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1901.39224132580 -1901.42137024765 -0.029128921845 -1901.94962966605 -0.528259418400 -1902.00188373048 -0.052254064435 -1902.08861955394 -0.086735823460 -1902.09479153609 -0.006171982145 -1902.09599519314 -0.001203657056 -1902.09609997115 -0.000104778011 -1902.09611123405 -0.000011262894 -1902.09611253763 -0.000001303587 -1902.09614230086 -0.000029763230 -1902.09614361683 -0.000001315964 -1902.09614338251 0.000000234317 -1902.09614389807 -0.000000515555 -1902.09614392251 -0.000000024440 -1902.09614392694 -0.000000004429 -1902.09614392715 -0.000000000214 -1902.09614392723 -0.000000000078 -1902.09614392723 0.000000000001 -1902.09614393 19 1.898260726301e+03 -8.183855459762e+03 2.537116538938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68296578e+00 1.20810913e+00 9.27513820e-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 16 16 15 8 8 8 8 8 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 0.061331534 0.054623025 0.079600067 -0.003273876 -0.010752017 0.049632017 0.010402354 -0.012457471 0.024591745 -0.017635371 0.041149004 -0.028057160 -0.096017022 0.096617365 -0.123969654 -0.013490582 -0.180803671 -0.001123371 0.031341211 -0.001060090 -0.028357025 -0.018196415 -0.011764521 -0.038063102 0.049686846 -0.000757313 0.001954225 -0.008793907 0.015322097 -0.002465681 0.001646740 -0.008163657 0.000673438 0.007397816 0.006128887 -0.001485185 -0.011167898 -0.007504762 0.001810038 -0.006266175 -0.016110188 0.000853156 0.008360308 0.023489203 -0.007230281 -0.013849191 0.007838610 0.044692252 0.006297705 0.026818074 0.007291493 0.018999709 -0.022162734 0.002966251 -0.006182135 -0.004561059 0.000282259 0.000783498 0.004431481 -0.000032738 0.007051201 -0.002440883 -0.001246179 0.005031668 0.003662621 0.001192240 -0.009203187 -0.005168826 0.000106621 -0.009843032 -0.000613533 0.004858540 0.001499927 0.007062108 -0.000902702 -0.004408421 -0.003649270 -0.000502052 0.003250604 -0.000706091 0.004495369 0.004546229 -0.001334465 -0.003219620 0.000376106 0.002603482 0.009819100 -0.005855798 0.005853582 -0.001665457 -0.002082255 -0.000212906 -0.005736566 0.000068388 -0.005724651 0.007176597 0.008193423 0.000348570 0.002061365 0.180803671 0.031590220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1902.19947346657 -1902.19951057168 -0.000037105107 -1902.19950943103 0.000001140645 -1902.19951091135 -0.000001480316 -1902.19951097979 -0.000000068439 -1902.19951095646 0.000000023329 -1902.19951095830 -0.000000001838 -1902.19951095861 -0.000000000311 -1902.19951095868 -0.000000000073 -1902.19951095870 -0.000000000019 -1902.19951096 10 1.895440067155e+03 -8.013368924240e+03 2.454307403597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V -88.290282 -88.083186 -76.533585 -18.827229 -18.819579 -18.818785 -18.755594 -18.755420 -9.997293 -9.968362 -9.968226 -9.959226 -9.956932 -9.949226 -9.937725 -9.932235 -9.931889 -9.907437 -7.882273 -7.683761 -6.502415 -5.901976 -5.900311 -5.899442 -5.710232 -5.696358 -5.696166 -4.718835 -4.718416 -4.718353 -1.007026 -0.968584 -0.961246 -0.954751 -0.868482 -0.813608 -0.734790 -0.726088 -0.715720 -0.693337 -0.660636 -0.651224 -0.647606 -0.613602 -0.578826 -0.569774 -0.529414 -0.495435 -0.481369 -0.476690 -0.458524 -0.437718 -0.429179 -0.424909 -0.424116 -0.419305 -0.417068 -0.414624 -0.411126 -0.404197 -0.396705 -0.392054 -0.377800 -0.374677 -0.370777 -0.354441 -0.344011 -0.328615 -0.323076 -0.309933 -0.305298 -0.280464 -0.277100 -0.250792 -0.244297 -0.243529 -0.234059 -0.233291 -0.231457 -0.229593 -0.226159 -0.100651 -0.075781 -0.067868 -0.065680 -0.038579 -0.032284 -0.011248 -0.008440 0.006615 0.011699 0.054378 0.063481 0.073124 0.080163 0.094034 0.102651 0.104337 0.109697 0.123824 0.125545 0.133601 0.138754 0.149022 0.151842 0.158582 0.161018 0.166154 0.168633 0.175340 0.180444 0.199971 0.207214 0.215092 0.217265 0.226981 0.232195 0.235881 0.239451 0.246028 0.254884 0.259995 0.271273 0.289145 0.291658 0.294045 0.320762 0.331657 0.337870 0.341448 0.345153 0.357587 0.366058 0.379820 0.386552 0.396846 0.400302 0.419301 0.426934 0.428062 0.461207 0.467980 0.481056 0.488500 0.495576 0.499123 0.507881 0.546647 0.558533 0.569414 0.573853 0.592073 0.597379 0.613001 0.620321 0.632202 0.636060 0.643458 0.672105 0.683962 0.720460 0.723085 0.729401 0.770938 0.776823 0.778596 0.791121 0.795237 0.806731 0.819251 0.841270 0.847509 0.879468 0.883914 0.905873 0.916144 0.926523 0.955431 0.957486 0.978792 0.989668 0.992064 1.024692 1.028479 1.042221 1.050708 1.058529 1.068831 1.077347 1.080722 1.095520 1.116052 1.145842 1.184217 1.200308 1.255277 1.270077 1.287504 1.405597 1.419438 1.485266 1.540778 1.587758 1.744090 4.550590 4.680384 4.687109 5.070569 5.096734 5.112871 5.123348 5.130877 5.181150 6.208283 7.265176 7.383693 22.254504 22.468094 22.476252 22.504332 22.513835 22.557314 22.618995 22.642259 22.683986 22.766665 41.404409 41.425132 41.451273 41.458572 41.536819 166.568344 191.452336 191.629185 121.098116 121.096294 106.133197 29.116124 29.117723 29.117749 29.119236 29.119584 15.957242 15.959270 15.959222 15.953037 15.956031 15.954108 15.954189 15.953518 15.954051 15.955317 18.406018 18.392922 15.610114 17.468684 17.474060 17.475842 17.448280 17.469785 17.469945 14.676224 14.676822 14.675968 2.507166 2.653439 2.577837 2.684264 2.837444 1.581675 1.884615 1.696040 2.035998 1.834062 1.939210 1.550900 1.664063 2.087487 1.742902 1.992878 1.940944 1.624999 1.755149 1.715509 1.449408 1.823145 1.797423 1.314814 1.363667 1.210845 1.364291 1.310654 1.388874 1.375155 1.248161 1.271022 2.214999 1.627522 1.525342 1.447365 1.524390 1.562106 1.981494 2.077602 2.094324 2.129093 2.172552 1.272889 1.650698 2.116077 1.952474 2.135311 1.915005 2.214323 2.163756 3.080741 2.472580 2.646693 1.465082 2.498200 2.523219 2.640105 2.620157 2.451318 2.706994 2.000444 1.390100 1.880429 1.862879 1.711530 1.445457 1.158392 1.248115 1.019443 1.251734 1.127509 1.613514 1.517853 1.086767 1.224719 1.223666 1.335713 1.415789 1.106086 1.485197 1.297739 1.295929 1.368797 1.282621 1.430168 1.319028 1.379479 1.298065 1.395653 1.542609 1.519963 1.654596 1.868568 1.609785 2.213006 1.830737 1.833213 1.614397 2.192410 1.690038 1.576277 1.896814 2.468932 1.665936 2.170529 1.635751 2.192337 1.833256 2.206804 2.547330 2.422537 2.565249 2.000377 2.175648 2.243326 2.045304 2.526630 2.515316 2.589137 2.842127 2.518956 3.261412 2.562579 2.719467 2.650350 2.662535 2.389311 2.524073 2.614748 2.597599 2.581473 2.684812 2.526468 2.640521 2.629185 2.731788 2.769357 2.639950 2.717062 2.778943 2.779411 2.959843 2.793812 2.924007 2.875620 2.812828 2.829223 2.680407 2.966106 2.824081 3.071773 2.855644 2.933884 2.642404 2.763074 2.699058 2.690045 2.916428 2.727019 2.894727 2.996524 2.921399 2.742570 2.928869 2.859195 2.719923 2.858315 3.397880 4.564588 4.865886 4.638254 5.064152 5.388162 11.806201 11.473993 11.478105 13.870862 13.827864 13.837438 13.836609 13.864473 13.798615 25.383773 29.517016 29.762657 57.408224 57.391434 57.390704 57.405755 57.398248 57.407874 57.394760 57.397517 57.395209 57.385734 105.852275 105.856981 105.851215 105.849468 105.842937 431.438233 494.969548 495.388734 1.895440067155D+03 PT70643.800S 2017-04-27T16:55:40.000+02:00 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 S S P O O O O O 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 1.115545 -0.150163 0.819725 -0.521339 -0.583267 -0.583794 -0.446633 -0.459651 -0.391789 0.599440 -0.239499 -0.586864 0.470170 -0.345489 -0.834304 -0.808934 -0.492674 -0.481992 0.296873 0.271835 0.294329 0.229966 0.305791 0.226364 0.264202 0.298838 0.265997 0.248216 0.238481 0.244016 0.249725 0.242685 0.244194 0.00000 -18.81878 -18.75559 -18.75542 -9.99729 -9.96836 -9.96823 -9.95923 -9.95693 -9.94923 -9.93772 -9.93224 -9.93189 -9.90744 -7.88227 -7.68376 -6.50242 -5.90198 -5.90031 -5.89944 -5.71023 -5.69636 -5.69617 -4.71884 -4.71842 -4.71835 -1.00703 -0.96858 -0.96125 -0.95475 -0.86848 -0.81361 -0.73479 -0.72609 -0.71572 -0.69334 -0.66064 -0.65122 -0.64761 -0.61360 -0.57883 -0.56977 -0.52941 -0.49544 -0.48137 -0.47669 -0.45852 -0.43772 -0.42918 -0.42491 -0.42412 -0.41930 -0.41707 -0.41462 -0.41113 -0.40420 -0.39670 -0.39205 -0.37780 -0.37468 -0.37078 -0.35444 -0.34401 -0.32861 -0.32308 -0.30993 -0.30530 -0.28046 -0.27710 -0.25079 -0.24430 -0.24353 -0.23406 -0.23329 -0.23146 -0.22959 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0.10112 0.19646 0.10701 0.05463 0.03596 0.02169 0.00045 0.00255 0.02873 0.02229 -0.00832 -0.00415 0.04128 -0.03408 0.00585 0.00483 -0.15140 -0.12407 0.00849 0.00281 0.00504 0.00229 0.00606 -0.00550 0.01362 -0.01712 0.00172 0.01170 -0.01320 0.01254 0.00955 -0.00623 0.00115 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 0.74102 1.22740 0.97752 1.00564 1.12976 0.62322 1.79759 1.79677 1.79726 0.20936 0.20819 0.20947 0.70479 0.70649 0.69971 0.48867 0.30321 0.46188 0.74115 1.22721 0.97904 1.00892 1.08566 0.91798 1.80457 1.80454 1.78371 0.21091 0.21091 0.21395 0.76313 0.76270 0.50210 0.90491 0.90850 0.38339 0.74234 1.22716 0.95586 1.02508 1.03657 0.45307 1.82735 1.82783 1.83106 0.16659 0.16641 0.16278 0.51602 0.52287 0.60452 0.39337 0.36027 0.30640 1.13239 0.85933 0.94042 0.94699 0.97700 1.22852 1.20913 0.25417 0.48263 0.46708 1.13287 0.85894 0.97631 1.02347 1.09554 1.07488 1.08949 0.43785 0.43135 0.43083 1.13286 0.85891 0.97792 1.01641 1.23139 0.79321 1.23767 0.50660 0.27832 0.51988 1.13247 0.85934 0.94536 0.94452 1.13558 1.06557 1.18894 0.41776 0.32057 0.44662 1.13247 0.85933 0.94487 0.94892 1.16767 1.03681 1.18486 0.42625 0.31109 0.45614 1.17443 0.81380 0.73801 0.66613 0.78020 0.93144 0.85793 0.02220 0.04629 0.26924 1.17443 0.81394 0.75985 0.38362 0.91328 0.90376 0.74925 -0.17920 -0.23003 0.18860 1.17439 0.81401 0.75526 0.55444 0.90984 0.96344 0.73963 -0.07554 0.15658 0.21699 1.17435 0.81401 0.75121 0.56735 0.90487 0.93494 0.78768 0.11405 0.23578 0.23993 1.17449 0.81400 0.77861 0.30544 0.74728 0.95873 0.81209 -0.07074 -0.09767 0.19093 1.17434 0.81407 0.75113 0.55484 0.92833 0.91856 0.78373 0.07040 0.09169 0.24121 1.17416 0.81431 0.72008 0.74393 0.93110 0.88395 0.92904 0.22466 0.18440 0.21893 1.17432 0.81424 0.73433 0.78921 0.95567 0.95779 0.77092 0.22962 0.20165 0.11459 1.17439 0.81439 0.75151 0.67411 0.95015 0.74603 0.92633 0.19232 0.08167 0.16597 1.17439 0.81440 0.75151 0.67587 0.82782 0.82011 0.97368 0.12598 0.12560 0.18561 0.50273 0.19129 0.51025 0.22313 0.50733 0.20581 0.51019 0.25338 0.49925 0.20531 0.50706 0.26385 0.50360 0.23079 0.50095 0.20452 0.50138 0.22880 0.51094 0.23998 0.50764 0.24975 0.51163 0.24556 0.51082 0.23877 0.50821 0.25077 0.51114 0.24037 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 S S P O O O O O 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 0.912055 -0.213268 0.874458 -0.497663 -0.551518 -0.553173 -0.456712 -0.468401 -0.299667 0.522496 -0.209039 -0.524180 0.386846 -0.328316 -0.824556 -0.742348 -0.476882 -0.474967 0.305983 0.266619 0.286865 0.236437 0.295436 0.229099 0.265614 0.294527 0.269816 0.249080 0.242614 0.242811 0.250412 0.241027 0.248495 0.00000 2.11252989e+00 1.09746907e+00 1.41309923e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3695 2.7895 3.5917 7.0366 -130.4349 -118.8264 -137.4675 -11.8075 -19.4068 1.7325 -1.5253 10.0832 -8.5579 -11.8075 -19.4068 1.7325 189.0534 31.8882 -48.6174 67.3247 46.3023 81.1586 -42.1640 -0.2887 -20.8447 13.4213 -8845.0338 -1372.4293 -823.9961 -134.0443 -612.5556 -190.3998 11.9243 -195.6732 2.2855 -1593.0719 -1677.6040 -382.3633 41.0127 -64.9555 -15.2932 0 -1902.199511 9.112E-9 1.613E-5 -1.1340585,7.4966285,-6.36257,-8.7786038,-14.4284619,1.2880631 C01 [X(C10H15O5P1S2)] 2.1125299 1.0974691 1.4130992 @ -0.000044740 -0.000042697 -0.000043872 -0.000007356 -0.000001365 -0.000044791 -0.000014756 0.000013174 0.000012521 0.000062398 -0.000012640 0.000021665 0.000004200 -0.000002216 0.000004255 0.000006106 0.000024315 -0.000005581 -0.000025125 -0.000010344 -0.000011089 -0.000017124 0.000015845 0.000006842 0.000050679 0.000003334 0.000000135 0.000003760 0.000010876 -0.000007093 -0.000026617 0.000007563 0.000003545 0.000004349 0.000003373 -0.000007309 -0.000040192 -0.000020906 0.000014084 0.000030149 0.000013635 -0.000003231 0.000002979 0.000004498 -0.000005122 -0.000007991 0.000004416 0.000033867 0.000015869 0.000014347 0.000021462 0.000018264 -0.000017801 0.000005778 0.000004440 -0.000002435 -0.000006757 -0.000000456 0.000001401 0.000002571 -0.000004436 -0.000004857 -0.000001997 0.000003653 0.000003264 0.000007292 -0.000001141 -0.000001097 0.000002824 -0.000007796 -0.000003994 0.000005911 0.000001834 0.000000120 -0.000002857 -0.000005162 -0.000000434 -0.000007884 -0.000002687 -0.000008456 -0.000005676 0.000000785 -0.000001416 0.000005780 -0.000002484 -0.000002651 0.000008244 -0.000001558 0.000001287 0.000005554 -0.000001354 0.000006483 -0.000008351 -0.000002412 0.000001347 -0.000000799 0.000003924 0.000004029 0.000000080 295.2077609999999 AuxInfo=1/0/N:15,17,18,16,14,11,12,10,13,9,5,6,7,8,4,3,2,1/E:(2,3)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4,17.1/rA:33SS1P4OO1O1OOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s9;s9;s10;s4s12;s11s13;s10;s1;s7;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000019578 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H15O5PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.2077609999999 0 1 AuxInfo=1/0/N:15,17,18,16,14,11,12,10,13,9,5,6,7,8,4,3,2,1/E:(2,3)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4,17.1/rA:33SS1P4OO1O1OOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s9;s9;s10;s4s12;s11s13;s10;s1;s7;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12051.inp" -scrdir="/scratch/" chk=000019578-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 000019578 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 32 32 31 16 16 16 16 16 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 31.9720718 31.9720718 30.9737634 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 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 1 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 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| 0.000150 0.000035 0.072320 0.029882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.866403e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1761.4219149523 234 528 234 81 81 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 33 33 33 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 0 295.2077609999999 AuxInfo=1/0/N:15,17,18,16,14,11,12,10,13,9,5,6,7,8,4,3,2,1/E:(2,3)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4,17.1/rA:33SS1P4OO1O1OOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s9;s9;s10;s4s12;s11s13;s10;s1;s7;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.473424 0.000000 7.239647 2.057784 0.000000 6.081496 3.271133 1.746203 0.000000 1.637935 8.692946 8.237479 6.847972 0.000000 1.637870 7.783199 7.576412 6.659156 2.843676 0.000000 8.654766 3.241569 1.719208 2.628451 9.475865 9.100231 0.000000 7.406116 3.253487 1.720650 2.639850 8.434612 7.416809 2.639021 0.000000 1.910911 5.798002 5.389439 4.174329 2.921714 2.842481 6.756357 5.682331 0.000000 2.920022 5.679394 5.166507 3.715892 3.391440 4.171017 6.298735 5.791384 1.417008 0.000000 2.793378 5.118570 4.650189 3.738295 4.022333 2.952623 6.148312 4.633444 1.405340 2.492761 0.000000 4.202603 4.690699 3.940789 2.396202 4.747880 5.227369 4.929343 4.740812 2.400022 1.417377 2.821753 0.000000 4.667023 3.767207 2.785870 1.416432 5.495547 5.288281 4.006440 3.369918 2.760629 2.462004 2.420444 1.410822 0.000000 4.132150 4.037572 3.282516 2.476802 5.222147 4.342392 4.766770 3.281861 2.426582 2.886162 1.408527 2.467037 1.412515 0.000000 3.302975 6.868753 6.447173 4.936412 3.175649 4.855884 7.414987 7.215538 2.594694 1.518467 3.899505 2.543980 3.848156 4.404395 0.000000 1.914216 7.631752 7.878055 6.895725 2.863686 2.848269 9.349972 8.325737 3.033530 3.687684 3.929235 4.940616 5.529801 5.136325 3.711759 0.000000 9.343133 3.602275 2.760271 3.434593 10.101644 9.972265 1.482560 4.050285 7.444227 6.770542 7.044908 5.377483 4.761562 5.741819 7.676870 9.833030 0.000000 8.577396 3.691716 2.752505 4.060842 9.710344 8.401745 3.334234 1.485359 6.948296 7.174410 5.785408 6.167144 4.784697 4.525549 8.620601 9.421483 4.660883 0.000000 2.827412 5.712821 5.357296 4.657007 4.190413 2.357581 6.915136 5.079111 2.163139 3.465576 1.095761 3.916459 3.430159 2.191334 4.757377 3.999952 7.904461 6.047238 0.000000 5.098170 4.938763 4.141088 2.576745 5.440156 6.245230 4.791748 5.175471 3.407034 2.182765 3.915604 1.094401 2.162579 3.443824 2.752541 5.698510 4.979715 6.604687 5.010544 0.000000 4.976948 3.837134 3.008730 2.735852 6.134096 4.888350 4.528966 2.531988 3.428569 3.979582 2.186087 3.455163 2.182442 1.093949 5.497613 5.984525 5.684815 3.609881 2.550009 4.338103 0.000000 4.350153 7.064820 6.484649 4.891337 4.055873 5.871290 7.214321 7.359515 3.464855 2.166192 4.642027 2.653876 4.052744 4.887631 1.102210 4.799658 7.345854 8.805271 5.586585 2.427490 5.953881 0.000000 2.929871 7.795833 7.295408 5.746289 2.311796 4.513695 8.292467 7.889573 2.814425 2.176974 4.184475 3.386562 4.580146 4.923518 1.103240 3.556238 8.647844 9.293968 4.876546 3.697798 5.996949 1.795245 0.000000 3.552199 6.909001 6.808620 5.457729 3.598281 5.127266 7.835033 7.722263 3.073177 2.177531 4.366022 3.131846 4.389447 4.914704 1.108065 3.353350 7.969736 9.067890 5.167962 3.279469 5.994621 1.777654 1.787020 0.000000 2.476513 7.638680 7.883226 6.802117 3.006799 3.764525 9.244357 8.525657 3.210300 3.420593 4.334601 4.672509 5.497375 5.385706 3.074152 1.098204 9.580823 9.699540 4.650581 5.255774 6.335110 4.095284 3.009737 2.489510 0.000000 2.434499 8.667041 8.924913 7.944402 3.059518 3.030382 10.414989 9.289600 3.957083 4.674403 4.794526 5.977751 6.560641 6.082140 4.566637 1.099065 10.925254 10.351320 4.690176 6.732803 6.881527 5.638076 4.210050 4.214298 1.822511 0.000000 2.467526 6.952817 7.413938 6.649638 3.769857 2.987152 8.967361 7.861902 3.139423 3.912816 3.711960 4.963898 5.334749 4.826683 4.243415 1.098481 9.464087 8.848073 3.704278 5.777617 5.564127 5.309910 4.316709 3.835698 1.832394 1.824393 0.000000 10.340327 4.556927 3.637038 4.334553 11.048741 10.948651 2.055036 4.652982 8.432871 7.745705 8.006563 6.336148 5.713761 6.672599 8.625261 10.895627 1.099544 5.076400 8.847451 5.890314 6.544229 8.225819 9.574249 8.962468 10.640069 11.985499 10.543608 0.000000 9.502147 3.076262 2.931281 3.890493 10.379613 10.105589 2.141404 4.356282 7.644203 7.028785 7.225984 5.701367 5.079031 5.967148 7.936974 9.800812 1.105413 4.793863 8.046423 5.364575 5.889506 7.691491 8.954102 8.090033 9.553663 10.893503 9.335189 1.811748 0.000000 8.920433 4.004633 3.119817 3.221834 9.546106 9.708480 2.129770 4.536144 7.038778 6.193184 6.839647 4.804155 4.458465 5.630702 6.941048 9.391442 1.103395 5.400213 7.789975 4.228038 5.778756 6.503254 7.924274 7.236733 9.039709 10.484972 9.121965 1.808741 1.814348 0.000000 8.625081 4.626125 3.637132 4.676901 9.747329 8.271089 4.265852 2.057055 7.122805 7.509461 5.863842 6.623965 5.218989 4.726658 8.993757 9.608339 5.660265 1.099441 5.961809 7.166695 3.703016 9.239566 9.562070 9.507586 9.985738 10.473103 9.058006 6.036699 5.865682 6.346287 0.000000 8.615424 3.189543 2.936926 4.429000 9.873876 8.402336 3.762167 2.142813 7.045147 7.331965 5.870938 6.389744 5.030699 4.692181 8.775958 9.260571 4.897379 1.105477 6.076601 6.864911 3.790660 9.037736 9.489740 9.098878 9.561557 10.182683 8.580352 5.406227 4.778327 5.673349 1.810784 0.000000 9.497661 4.127004 3.085692 4.471420 10.560177 9.407918 3.066461 2.130789 7.796395 7.878743 6.709883 6.753894 5.429553 5.386636 9.270174 10.344979 4.308824 1.103003 7.052138 7.042398 4.553432 9.342894 9.987150 9.733615 10.553879 11.304559 9.796375 4.499187 4.505193 5.171803 1.809262 1.816117 0.000000 C10H15O5PS2 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 0 295.2077609999999 AuxInfo=1/0/N:15,17,18,16,14,11,12,10,13,9,5,6,7,8,4,3,2,1/E:(2,3)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4,17.1/rA:33SS1P4OO1O1OOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s3;s3;s1;s9;s9;s10;s4s12;s11s13;s10;s1;s7;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6654494 0.1324839 0.1244999 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= 11325 NPrTT= 55035 LenC2= 9363 LenP2D= 28065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.38D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1901.44378733496 -1900.36774724619 1.076040088774 -1899.65841118880 0.709336057387 -1901.84203347259 -2.183622283786 -1902.14211025171 -0.300076779127 -1902.16635060229 -0.024240350577 -1902.19362794149 -0.027277339201 -1902.19679322802 -0.003165286532 -1902.19907040781 -0.002277179790 -1902.19932977412 -0.000259366303 -1902.19940858905 -0.000078814935 -1902.19945194941 -0.000043360360 -1902.19945431361 -0.000002364198 -1902.19949001129 -0.000035697684 -1902.19949073524 -0.000000723944 -1902.19949043672 0.000000298514 -1902.19949079369 -0.000000356968 -1902.19949087868 -0.000000084994 -1902.19949088108 -0.000000002393 -1902.19949088139 -0.000000000309 -1902.19949088141 -0.000000000021 -1902.19949088145 -0.000000000043 -1902.19949088 22 1.895440164446e+03 -8.013369232308e+03 2.454307662028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500027. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.22D+02 6.28D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.17D+02 3.59D+00. 99 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.59D+00 1.35D-01. 99 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.27D-03 3.72D-03. 76 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.93D-07 6.38D-05. 14 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.23D-11 4.98D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 4.14D-15 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 489 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.467 -1.655 183.605 -6.169 -2.223 150.135 408.217 -10.660 396.812 -3.721 -22.861 344.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2213.700S 2017-04-27T17:05:19.000+02:00 -88.29029 -88.08317 -76.53358 -18.82722 -18.81957 -18.81879 -18.75560 -18.75542 -9.99729 -9.96836 -9.96823 -9.95923 -9.95693 -9.94923 -9.93772 -9.93223 -9.93189 -9.90744 -7.88228 -7.68375 -6.50241 -5.90198 -5.90031 -5.89944 -5.71022 -5.69634 -5.69615 -4.71883 -4.71841 -4.71834 -1.00702 -0.96858 -0.96125 -0.95475 -0.86848 -0.81361 -0.73479 -0.72609 -0.71572 -0.69334 -0.66063 -0.65122 -0.64760 -0.61360 -0.57883 -0.56977 -0.52941 -0.49543 -0.48137 -0.47669 -0.45852 -0.43772 -0.42918 -0.42491 -0.42412 -0.41930 -0.41707 -0.41462 -0.41112 -0.40420 -0.39670 -0.39205 -0.37780 -0.37468 -0.37078 -0.35444 -0.34401 -0.32861 -0.32307 -0.30993 -0.30530 -0.28046 -0.27710 -0.25079 -0.24429 -0.24353 -0.23405 -0.23329 -0.23146 -0.22959 -0.22616 -0.10065 -0.07578 -0.06787 -0.06568 -0.03857 -0.03228 -0.01125 -0.00844 0.00661 0.01169 0.05438 0.06348 0.07313 0.08016 0.09404 0.10265 0.10434 0.10970 0.12382 0.12555 0.13361 0.13876 0.14902 0.15185 0.15858 0.16102 0.16616 0.16864 0.17534 0.18044 0.19997 0.20722 0.21510 0.21727 0.22699 0.23219 0.23588 0.23946 0.24603 0.25488 0.26000 0.27127 0.28915 0.29166 0.29405 0.32075 0.33165 0.33787 0.34144 0.34515 0.35759 0.36605 0.37982 0.38655 0.39683 0.40031 0.41928 0.42693 0.42805 0.46121 0.46797 0.48106 0.48851 0.49557 0.49913 0.50790 0.54664 0.55854 0.56945 0.57385 0.59208 0.59738 0.61300 0.62033 0.63221 0.63605 0.64348 0.67210 0.68396 0.72046 0.72309 0.72941 0.77094 0.77682 0.77860 0.79112 0.79524 0.80673 0.81925 0.84127 0.84751 0.87946 0.88391 0.90587 0.91614 0.92653 0.95542 0.95748 0.97880 0.98967 0.99207 1.02469 1.02848 1.04222 1.05071 1.05853 1.06883 1.07735 1.08072 1.09553 1.11605 1.14585 1.18422 1.20031 1.25528 1.27008 1.28750 1.40559 1.41943 1.48526 1.54077 1.58775 1.74408 4.55060 4.68039 4.68711 5.07057 5.09673 5.11289 5.12336 5.13087 5.18117 6.20829 7.26519 7.38369 22.25450 22.46810 22.47625 22.50433 22.51383 22.55731 22.61900 22.64226 22.68399 22.76667 41.40441 41.42513 41.45127 41.45857 41.53682 166.56835 191.45235 191.62918 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 S S P O O O O O 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 0.912022 -0.213241 0.874410 -0.497652 -0.551511 -0.553153 -0.456716 -0.468384 -0.299722 0.522548 -0.209060 -0.524183 0.386826 -0.328314 -0.824557 -0.742323 -0.476857 -0.474919 0.305994 0.266615 0.286866 0.236436 0.295435 0.229095 0.265614 0.294527 0.269813 0.249081 0.242610 0.242807 0.250398 0.241016 0.248480 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 S P O O O O O C C C C C C C C C C 0.912022 -0.213241 0.874410 -0.497652 -0.551511 -0.553153 -0.456716 -0.468384 -0.299722 0.522548 0.096935 -0.257568 0.386826 -0.041447 -0.063592 0.087630 0.257640 0.264975 0.00000 2.17176766e+00 1.04252750e+00 1.36412393e+00 2.62467178e+02 -1.65480073e+00 1.83605390e+02 -6.16890801e+00 -2.22288601e+00 1.50134591e+02 -7.4866 -1.7141 -0.0022 -0.0021 -0.0014 10.7340 14.4951 32.5626 42.8920 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 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 13.5021 31.7607 42.7966 50.4093 56.8825 76.1049 81.5289 115.2636 122.6716 127.1635 133.7961 137.9705 147.5637 165.1090 171.5621 193.6667 201.2311 229.4065 239.0771 249.7658 262.0686 278.1800 304.2901 314.6555 368.6224 373.8799 387.8710 401.8529 448.4192 453.9506 497.6301 529.2299 552.7246 572.2659 604.3796 679.3102 687.5274 694.9744 712.7785 752.6062 785.1731 846.7182 879.2984 894.3477 927.8894 956.9576 966.2840 974.4464 978.4945 997.6790 1002.9205 1018.7707 1052.6278 1112.2395 1115.3744 1130.2332 1132.8395 1133.9669 1155.0151 1220.9796 1264.4653 1301.4211 1377.1510 1399.1938 1405.6152 1408.1931 1421.3882 1422.7863 1425.6631 1450.4144 1458.0944 1458.6289 1469.0067 1470.6015 1475.5879 1490.7487 1571.0997 1608.0393 2975.0354 2987.0198 2988.6173 3030.2985 3061.6552 3092.8865 3096.1110 3101.9641 3135.6139 3138.4576 3142.9798 3161.3692 3169.9991 3178.2725 3184.2189 4.8267 7.0996 3.6506 3.4494 5.0712 3.5879 5.1639 1.2019 2.2247 1.2128 1.1513 1.2881 3.4809 3.7145 5.7099 3.4301 5.2279 4.8001 6.2831 6.3789 5.3011 4.5862 7.8632 8.7387 6.5721 5.9606 5.7161 7.5341 4.7192 3.7461 5.5067 5.9750 7.1993 5.6809 5.5182 8.5011 10.5278 12.8867 3.5123 8.5150 12.5359 1.3372 3.4945 1.4492 3.2757 10.1698 1.6355 5.0151 1.4037 4.0819 1.8422 1.5388 1.5303 1.2429 1.2421 1.3868 1.2975 1.4510 1.5900 2.9542 1.5272 1.1414 6.5418 2.0745 1.4877 1.0923 1.0735 1.1286 1.1193 2.4006 1.0505 1.0504 1.0514 1.0515 1.1449 1.0788 5.7907 7.7481 1.0409 1.0301 1.0303 1.0247 1.0927 1.1048 1.1047 1.1004 1.1035 1.1037 1.0898 1.0922 1.0961 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