Gaussian 09 GINC-KIMIK2077 CBGUSER 000180185 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.1921999999999 0 1 AuxInfo=1/0/N:13,7,5,4,14,15,10,6,9,12,8,11,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:27SO1O1CCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s8;s6;s1s9;s3s10s11;s7;s9;s1s14;s4;s4;s5;s5;s7;s7;s10;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2950.inp" -scrdir="/scratch/" chk=000180185.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000180185 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 32 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 31.9720718 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 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 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 13 13 13 14 14 15 11 15 8 12 5 6 16 17 7 18 19 8 10 13 20 21 9 11 14 12 22 12 23 24 25 15 26 27 1.7035 1.725 1.2105 1.2106 1.5373 1.4989 1.11 1.1154 1.5347 1.108 1.1072 1.5201 1.3412 1.5266 1.1077 1.1084 1.4836 1.3818 1.4314 1.4912 1.0944 1.4733 1.0962 1.096 1.0963 1.3714 1.0849 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 6 16 4 4 4 7 7 18 4 4 8 5 5 5 13 13 20 2 2 6 8 8 11 6 6 12 1 1 9 3 3 10 7 7 7 23 23 24 9 9 15 1 1 14 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 10 10 13 20 21 20 21 21 6 9 9 11 14 14 12 22 22 9 12 12 10 11 11 23 24 25 24 25 25 15 26 26 14 27 27 93.2443 111.2222 110.1585 109.4766 110.1478 110.2265 105.4514 111.1958 109.7209 110.1062 109.8092 109.9668 105.9056 115.4422 122.8751 121.6827 111.4949 110.0307 109.8901 109.7229 109.6839 105.8628 121.9098 123.1158 114.9717 121.3212 125.6869 112.9904 124.0568 121.9116 114.0304 110.6467 125.4427 123.9106 122.9939 123.0179 113.9877 111.1297 111.7502 111.6697 107.3585 107.3005 107.3919 112.3234 121.9522 125.7244 110.795 121.796 127.409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 4 18 18 18 19 19 19 4 4 10 10 4 4 8 8 5 5 5 20 20 20 21 21 21 2 2 6 6 8 8 14 14 8 8 11 11 6 6 22 22 1 1 9 9 9 9 26 26 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 11 11 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 9 12 14 27 7 18 19 7 18 19 7 18 19 8 10 8 10 8 10 13 20 21 13 20 21 13 20 21 2 9 2 9 12 22 12 22 23 24 25 23 24 25 23 24 25 11 14 11 14 1 12 1 12 15 26 15 26 3 11 3 11 3 10 3 10 1 27 1 27 -0.061 179.9145 0.0846 -179.9614 -179.75 -58.0727 58.1107 57.8269 179.5042 -64.3125 -57.6954 63.9819 -179.8347 107.029 -72.9103 -130.5417 49.519 -14.5895 165.4712 -179.784 -57.804 58.3824 58.5902 -179.4298 -63.2434 -57.5639 64.4161 -179.3974 3.4415 -177.1387 -176.6184 2.8014 178.9043 -0.6844 -1.0313 179.3801 -179.9054 60.1902 -60.1287 57.937 -61.9674 177.7137 -57.9526 -177.8571 61.824 176.9111 -2.6179 -2.5009 177.9702 -179.5611 0.4629 0.0233 -179.9527 179.6036 -0.3538 0.0407 -179.9167 179.1539 -1.0946 -1.2285 178.5231 1.1747 -178.5768 -178.8529 1.3956 -0.0849 179.9644 179.8706 -0.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6270 LenP2D= 20733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.76D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00280 0.00306 0.00413 0.00856 0.01208 0.01425 0.01558 0.01643 0.01842 0.01985 0.02075 0.02212 0.03051 0.03535 0.03563 0.04100 0.04210 0.04553 0.04779 0.04826 0.05510 0.05537 0.05590 0.08157 0.08319 0.09164 0.12135 0.12216 0.12819 0.14873 0.15458 0.16000 0.16001 0.16012 0.16081 0.20427 0.21385 0.22152 0.22787 0.23199 0.24044 0.24915 0.24996 0.25003 0.25629 0.25791 0.28425 0.28771 0.29074 0.29948 0.30683 0.32086 0.32240 0.32631 0.32741 0.32765 0.32833 0.32926 0.33055 0.33149 0.33935 0.34104 0.34128 0.34178 0.34316 0.35389 0.35720 0.36253 0.40420 0.44316 0.50036 0.56168 0.83203 0.99708 RFO step: Lambda=-4.02383964D-08. 1 2 0.00137898 0.00000092 0.00000077 0.00000035 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 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 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 3.38756 3.39628 2.40371 2.40841 2.94515 2.85437 2.08990 2.09128 2.91974 2.09074 2.09495 2.85428 2.59617 2.91699 2.09632 2.09527 2.80408 2.64444 2.71885 2.81442 2.07251 2.77771 2.08891 2.09064 2.09010 2.61991 2.06268 2.05751 1.55952 1.96191 1.90517 1.88071 1.91780 1.90812 1.88842 1.95402 1.90279 1.90853 1.91103 1.91404 1.87156 2.04447 2.14710 2.09151 1.96400 1.90933 1.90366 1.91299 1.91275 1.85808 2.11241 2.12549 2.04525 2.10230 2.20258 1.97830 2.16670 2.11232 2.00416 1.95405 2.17444 2.15470 2.12263 2.15479 2.00576 1.94292 1.93925 1.93694 1.88104 1.88144 1.87958 1.96362 2.14750 2.17207 1.96929 2.06902 2.24487 -0.00097 -3.13927 0.00164 -3.14068 -3.13558 -1.01843 1.02272 1.01504 3.13219 -1.10985 -1.03197 1.08518 3.12632 1.33994 -1.78517 -2.81785 0.34024 -0.74779 2.41030 -3.14120 -1.01041 1.01550 1.02960 -3.12280 -1.09689 -1.01948 1.11131 3.13722 0.04389 -3.10592 -3.11364 0.01973 3.10801 -0.02910 -0.01667 3.12941 -3.13891 1.04758 -1.04327 1.01556 -1.08113 3.11120 -1.01759 -3.11428 1.07805 3.12161 -0.01625 -0.01170 3.13363 -3.13820 0.00014 0.00011 3.13845 3.13925 -0.00289 0.00116 -3.14097 -3.13535 0.00473 0.00202 -3.14110 -0.00127 -3.14131 -3.13920 0.00395 -0.00190 3.14052 3.14024 -0.00053 0.00004 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00003 0.00003 0.00003 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00008 0.00003 -0.00008 0.00004 0.00004 0.00005 -0.00005 0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00005 0.00004 0.00002 0.00006 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00002 0.00004 0.00005 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00006 0.00007 0.00002 0.00002 -0.00007 -0.00004 0.00022 0.00020 0.00021 0.00020 0.00018 0.00019 0.00017 0.00015 0.00016 -0.00042 -0.00039 -0.00040 -0.00037 -0.00029 -0.00026 0.00008 0.00010 0.00006 0.00010 0.00012 0.00007 0.00006 0.00008 0.00004 -0.00009 -0.00016 -0.00012 -0.00019 -0.00002 -0.00004 0.00001 -0.00001 -0.00008 -0.00007 -0.00010 -0.00009 -0.00008 -0.00010 -0.00006 -0.00005 -0.00008 0.00012 0.00006 0.00019 0.00014 -0.00001 -0.00001 0.00003 0.00004 -0.00004 0.00003 -0.00009 -0.00002 -0.00002 0.00017 0.00000 0.00018 0.00003 -0.00016 0.00002 -0.00017 0.00011 0.00007 0.00004 0.00000 0.00013 -0.00011 -0.00005 -0.00005 -0.00014 0.00008 0.00002 0.00003 0.00003 -0.00003 0.00001 -0.00004 -0.00001 0.00014 -0.00003 -0.00001 0.00007 -0.00003 0.00000 0.00007 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00015 0.00008 0.00010 -0.00010 -0.00012 -0.00011 0.00017 -0.00003 0.00000 -0.00004 -0.00011 0.00001 0.00010 -0.00006 -0.00004 -0.00027 0.00008 0.00010 0.00003 0.00001 0.00007 0.00006 -0.00003 -0.00003 0.00005 -0.00005 0.00000 0.00009 -0.00003 -0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00010 -0.00007 0.00006 -0.00012 -0.00018 0.00006 0.00009 0.00009 -0.00001 0.00011 -0.00010 0.00003 0.00016 -0.00020 0.00059 0.00031 -0.00081 -0.00025 -0.00059 -0.00056 -0.00056 -0.00062 -0.00059 -0.00059 -0.00059 -0.00056 -0.00056 -0.00147 -0.00153 -0.00134 -0.00140 -0.00160 -0.00166 -0.00053 -0.00061 -0.00043 -0.00057 -0.00066 -0.00047 -0.00050 -0.00058 -0.00040 0.00016 0.00011 0.00022 0.00017 0.00002 0.00009 -0.00004 0.00002 0.00029 0.00025 0.00033 0.00035 0.00031 0.00038 0.00024 0.00020 0.00028 -0.00025 -0.00018 -0.00020 -0.00013 -0.00019 0.00009 -0.00025 0.00003 -0.00044 0.00003 -0.00038 0.00009 -0.00030 -0.00007 -0.00036 -0.00013 0.00060 0.00036 0.00028 0.00004 0.00084 0.00020 0.00036 -0.00027 0.00013 -0.00006 -0.00001 -0.00002 -0.00011 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00007 0.00000 0.00011 -0.00002 -0.00001 0.00005 -0.00003 0.00000 0.00004 0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00008 0.00011 0.00001 -0.00006 -0.00009 -0.00006 0.00011 -0.00002 -0.00001 -0.00004 -0.00007 0.00002 0.00005 -0.00003 -0.00002 -0.00021 0.00005 0.00008 0.00003 0.00000 0.00006 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00007 -0.00004 0.00004 -0.00008 -0.00013 0.00005 0.00007 0.00007 0.00000 0.00008 -0.00008 0.00003 0.00010 -0.00013 0.00061 0.00032 -0.00089 -0.00029 -0.00037 -0.00036 -0.00035 -0.00042 -0.00041 -0.00040 -0.00042 -0.00041 -0.00040 -0.00189 -0.00192 -0.00174 -0.00177 -0.00190 -0.00193 -0.00045 -0.00052 -0.00037 -0.00047 -0.00054 -0.00040 -0.00044 -0.00051 -0.00036 0.00008 -0.00005 0.00010 -0.00002 0.00000 0.00005 -0.00003 0.00002 0.00021 0.00018 0.00023 0.00026 0.00023 0.00028 0.00017 0.00014 0.00020 -0.00013 -0.00012 -0.00001 0.00000 -0.00020 0.00008 -0.00021 0.00007 -0.00048 0.00005 -0.00047 0.00006 -0.00032 0.00010 -0.00037 0.00005 0.00063 0.00020 0.00031 -0.00012 0.00094 0.00027 0.00040 -0.00027 3.38769 3.39622 2.40370 2.40839 2.94504 2.85441 2.08992 2.09130 2.91976 2.09073 2.09495 2.85421 2.59617 2.91709 2.09629 2.09527 2.80413 2.64442 2.71884 2.81446 2.07252 2.77767 2.08890 2.09063 2.09008 2.61992 2.06268 2.05751 1.55951 1.96198 1.90528 1.88072 1.91774 1.90804 1.88836 1.95413 1.90277 1.90851 1.91099 1.91397 1.87159 2.04452 2.14707 2.09148 1.96379 1.90938 1.90374 1.91302 1.91275 1.85814 2.11244 2.12548 2.04524 2.10233 2.20254 1.97831 2.16675 2.11230 2.00413 1.95402 2.17445 2.15470 2.12260 2.15487 2.00572 1.94296 1.93917 1.93681 1.88108 1.88151 1.87965 1.96362 2.14758 2.17199 1.96932 2.06912 2.24474 -0.00036 -3.13894 0.00076 -3.14097 -3.13595 -1.01878 1.02237 1.01461 3.13177 -1.11025 -1.03239 1.08477 3.12593 1.33805 -1.78709 -2.81959 0.33847 -0.74968 2.40837 3.14154 -1.01093 1.01513 1.02912 -3.12334 -1.09728 -1.01992 1.11080 3.13686 0.04397 -3.10597 -3.11354 0.01971 3.10801 -0.02905 -0.01670 3.12942 -3.13870 1.04776 -1.04304 1.01582 -1.08090 3.11149 -1.01742 -3.11414 1.07825 3.12148 -0.01637 -0.01170 3.13363 -3.13841 0.00022 -0.00010 3.13852 3.13877 -0.00283 0.00069 -3.14091 -3.13567 0.00483 0.00165 -3.14105 -0.00064 -3.14111 -3.13889 0.00382 -0.00096 3.14079 3.14064 -0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.004906 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.060686e-07 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 13 13 13 14 14 15 11 15 8 12 5 6 16 17 7 18 19 8 10 13 20 21 9 11 14 12 22 12 23 24 25 15 26 27 1.7926 1.7972 1.272 1.2745 1.5585 1.5105 1.1059 1.1067 1.5451 1.1064 1.1086 1.5104 1.3738 1.5436 1.1093 1.1088 1.4839 1.3994 1.4388 1.4893 1.0967 1.4699 1.1054 1.1063 1.106 1.3864 1.0915 1.0888 -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 11 5 5 5 6 6 16 4 4 4 7 7 18 4 4 8 5 5 5 13 13 20 2 2 6 8 8 11 6 6 12 1 1 9 3 3 10 7 7 7 23 23 24 9 9 15 1 1 14 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 10 10 13 20 21 20 21 21 6 9 9 11 14 14 12 22 22 9 12 12 10 11 11 23 24 25 24 25 25 15 26 26 14 27 27 89.3541 112.4089 109.1584 107.7566 109.882 109.3274 108.1985 111.9571 109.0217 109.3505 109.4939 109.6664 107.2328 117.1392 123.0196 119.8345 112.5288 109.3963 109.0717 109.6062 109.5926 106.4601 121.0323 121.7819 117.1841 120.4532 126.1984 113.3481 124.1427 121.027 114.8298 111.9586 124.586 123.4551 121.6177 123.4606 114.9216 111.3209 111.1111 110.9785 107.7755 107.7986 107.6918 112.5072 123.0426 124.4502 112.8319 118.5464 128.6217 -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 D62 D63 D64 D65 D66 D67 D68 15 15 11 11 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 4 18 18 18 19 19 19 4 4 10 10 4 4 8 8 5 5 5 20 20 20 21 21 21 2 2 6 6 8 8 14 14 8 8 11 11 6 6 22 22 1 1 9 9 9 9 26 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 11 11 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 9 12 14 27 7 18 19 7 18 19 7 18 19 8 10 8 10 8 10 13 20 21 13 20 21 13 20 21 2 9 2 9 12 22 12 22 23 24 25 23 24 25 23 24 25 11 14 11 14 1 12 1 12 15 26 15 26 3 11 3 11 3 10 3 10 1 27 1 -0.0554 -179.8667 0.0942 -179.9479 -179.6552 -58.3515 58.5976 58.1573 179.461 -63.5899 -59.1276 62.1761 179.1252 76.7726 -102.2825 -161.4507 19.4942 -42.845 138.0998 180.0224 -57.8923 58.184 58.9915 -178.9233 -62.847 -58.4119 63.6733 179.7496 2.5148 -177.9563 -178.3984 1.1305 178.0758 -1.6674 -0.955 179.3018 -179.8463 60.0221 -59.7748 58.1874 -61.9443 178.2588 -58.3037 -178.4354 61.7677 178.855 -0.9311 -0.6701 179.5438 -179.8057 0.0081 0.0062 179.82 179.8656 -0.1654 0.0664 -179.9645 -179.6421 0.2709 0.1155 -179.9716 -0.0726 -179.9837 -179.8628 0.2261 -0.1089 179.9383 179.9226 -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 0 208.1921999999999 AuxInfo=1/0/N:13,7,5,4,14,15,10,6,9,12,8,11,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:27SO1O1CCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s8;s6;s1s9;s3s10s11;s7;s9;s1s14;s4;s4;s5;s5;s7;s7;s10;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.910465 0.000000 3.143068 5.395014 0.000000 6.039208 2.823658 4.873635 0.000000 6.748453 3.765988 5.394481 1.537335 0.000000 4.547134 2.391921 3.597301 1.498899 2.505664 0.000000 8.250460 4.777094 6.823430 2.534727 1.534714 3.865297 0.000000 3.971267 1.210483 4.185732 2.552477 3.525027 1.520115 4.803694 0.000000 2.543920 2.372451 3.620145 3.881117 4.735991 2.532965 6.134178 1.483576 0.000000 4.119687 3.592276 2.378098 2.495570 3.181360 1.341179 4.586030 2.500214 2.858746 0.000000 1.703539 3.606874 2.362146 4.347753 5.103713 2.851042 6.590844 2.498358 1.381822 2.486088 0.000000 2.825489 4.184935 1.210580 3.893656 4.541162 2.502514 6.009053 2.975328 2.520223 1.491225 1.473278 0.000000 9.141413 5.951734 7.636139 3.894352 2.530375 5.035927 1.526597 5.948341 7.169634 5.596027 7.549520 6.926194 0.000000 2.556567 2.984060 4.705836 5.137027 5.959390 3.900842 7.299595 2.593774 1.431431 4.283775 2.345962 3.753272 8.296316 0.000000 1.724996 4.317564 4.612996 6.208883 6.982357 4.836090 8.403113 3.749465 2.328295 4.883341 2.492042 3.948761 9.340492 1.371386 0.000000 6.571276 3.673412 5.036951 1.109967 2.184383 2.150545 2.769418 3.354424 4.585205 2.763817 4.879528 4.207958 4.190512 5.886122 6.888889 0.000000 6.439301 2.344829 5.726167 1.115367 2.179649 2.155631 2.759854 2.576470 4.048176 3.386994 4.814542 4.650708 4.182572 5.103953 6.318656 1.770802 0.000000 6.517470 3.498509 5.582015 2.177286 1.107984 2.742234 2.176119 3.359995 4.481184 3.514853 4.977826 4.661660 2.767613 5.554857 6.592564 3.099710 2.538490 0.000000 6.657162 4.505648 4.881797 2.181613 1.107167 2.748186 2.177528 3.996701 4.980839 2.929666 5.050412 4.230060 2.761602 6.289665 7.149752 2.553345 3.101056 1.767999 0.000000 8.647258 5.322846 6.940819 2.765609 2.178731 4.160723 1.107680 5.273020 6.601684 4.736776 6.952751 6.216972 2.167665 7.844352 8.916969 2.536623 3.082301 3.095395 2.546514 0.000000 8.538699 4.507167 7.447985 2.768319 2.177436 4.159097 1.108355 4.811042 6.234034 5.119555 6.899522 6.517231 2.167670 7.269099 8.476269 3.095032 2.526503 2.535015 3.095424 1.768206 0.000000 4.988463 4.515416 2.596235 2.753157 3.186022 2.132637 4.432026 3.511042 3.950830 1.094370 3.454148 2.179571 5.347731 5.372422 5.912130 2.697615 3.803226 3.756451 2.640932 4.397187 5.144797 0.000000 10.184510 6.756065 8.652548 4.705001 3.489315 5.968044 2.176812 6.859236 8.143698 6.571661 8.572421 7.944314 1.096158 9.250599 10.339880 4.867837 4.858022 3.776235 3.773402 2.504058 2.503891 6.281999 0.000000 9.128256 6.484076 7.335366 4.226826 2.802780 5.206417 2.184443 6.284312 7.383110 5.506111 7.566144 6.778628 1.096021 8.585458 9.517929 4.423445 4.757587 3.135316 2.579792 2.538896 3.092989 5.088966 1.766269 0.000000 9.025462 5.832772 7.816535 4.227559 2.801205 5.204439 2.183654 5.901665 7.056131 5.837997 7.517051 7.054594 1.096299 8.063294 9.106465 4.764184 4.416808 2.584031 3.122400 3.092284 2.536695 5.746423 1.765836 1.766761 0.000000 3.614803 2.814783 5.717469 5.385417 6.206259 4.364130 7.418259 2.885076 2.206712 5.003699 3.359421 4.695115 8.424058 1.084870 2.189755 6.189944 5.129685 5.725774 6.700069 8.020872 7.228457 6.096214 9.316888 8.839715 8.127635 0.000000 2.469553 5.175300 5.550204 7.241274 8.000861 5.895539 9.404288 4.741045 3.370669 5.959533 3.544091 4.979834 10.317788 2.200079 1.078357 7.935522 7.287983 7.555632 8.190570 9.948384 9.431908 6.981633 11.311705 10.517175 10.030237 2.660039 0.000000 1.1363992 0.2720524 0.2336525 -9.95227 -9.95064 -9.94145 -9.93755 -9.93162 -9.92805 -9.90416 -9.89986 -9.89393 -9.88013 -7.75049 -5.77187 -5.76602 -5.76278 -1.00408 -0.99960 -0.86327 -0.78279 -0.73420 -0.71225 -0.70349 -0.66452 -0.62679 -0.58501 -0.57596 -0.53531 -0.52464 -0.51933 -0.48965 -0.44338 -0.43041 -0.42500 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0.90844 0.81474 -0.20236 -0.27033 0.16028 1.17437 0.81387 0.75186 0.60131 0.89659 0.95754 0.77152 0.21284 0.13471 0.21308 1.17425 0.81367 0.73550 0.79565 0.85749 0.95806 0.84381 0.05797 0.18323 0.28041 1.17448 0.81375 0.79275 0.25824 0.92164 0.88066 0.73017 0.01128 0.07025 0.13905 1.17422 0.81434 0.72602 0.67574 0.90768 0.92341 0.88927 0.19985 0.23140 0.16589 1.17435 0.81404 0.75534 0.48616 0.88766 0.95916 0.78758 0.01611 0.17491 0.19400 1.17433 0.81412 0.76032 0.63535 0.97140 0.84817 0.82868 0.18503 0.05938 0.27890 0.50953 0.27384 0.50431 0.24254 0.51335 0.27157 0.51527 0.27673 0.51456 0.28794 0.51391 0.27954 0.51081 0.21763 0.51495 0.26278 0.51481 0.27066 0.51455 0.26870 0.51074 0.20277 0.50912 0.20565 0.4055 -1.4659 -0.1229 1.5259 -82.7370 -105.1468 -96.6427 13.0772 0.9184 4.7827 12.1052 -10.3046 -1.8005 13.0772 0.9184 4.7827 -3.8045 -27.6642 22.7352 16.2127 -35.8711 4.1453 13.1384 2.6854 7.3823 -3.9560 -4659.2586 -1071.4147 -334.2770 95.8279 34.7800 74.7888 91.6932 -31.7435 61.2050 -964.4633 -899.2929 -225.9876 44.5515 -22.9871 -16.1218 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 0 208.1921999999999 AuxInfo=1/0/N:13,7,5,4,14,15,10,6,9,12,8,11,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:27SO1O1CCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s8;s6;s1s9;s3s10s11;s7;s9;s1s14;s4;s4;s5;s5;s7;s7;s10;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058019 0.000000 3.216737 5.508361 0.000000 6.179188 2.866953 4.950556 0.000000 6.878869 3.316848 5.781479 1.558505 0.000000 4.673460 2.424913 3.676290 1.510468 2.550541 0.000000 8.399640 4.459513 7.156754 2.572333 1.545061 3.919252 0.000000 4.076288 1.271989 4.236579 2.577646 3.286400 1.510420 4.665787 0.000000 2.654775 2.409974 3.693753 3.921006 4.599967 2.555587 6.059117 1.483856 0.000000 4.206230 3.650415 2.415065 2.535847 3.499999 1.373835 4.840659 2.496691 2.874765 0.000000 1.792621 3.664642 2.418820 4.395411 5.163805 2.886449 6.665298 2.502988 1.399378 2.494719 0.000000 2.892326 4.234098 1.274475 3.929618 4.788696 2.530271 6.222088 2.962249 2.527210 1.489325 1.469901 0.000000 9.294997 5.413891 8.172192 3.954539 2.568562 5.118848 1.543603 5.706940 7.012050 5.989310 7.644815 7.269883 0.000000 2.661921 3.004614 4.788256 5.178931 5.727148 3.926216 7.138791 2.606437 1.438753 4.307435 2.371524 3.770498 7.977372 0.000000 1.797235 4.357597 4.699831 6.270049 6.854847 4.882537 8.325686 3.773623 2.349303 4.920095 2.524065 3.979780 9.149374 1.386394 0.000000 6.702755 3.916911 4.959676 1.105930 2.187080 2.154250 2.794821 3.488892 4.695979 2.663500 4.916588 4.146806 4.234969 6.036559 7.023459 0.000000 6.593695 2.604634 5.706148 1.106658 2.169245 2.147712 2.780937 2.724300 4.159658 3.331790 4.863555 4.615868 4.216791 5.255145 6.454138 1.792272 0.000000 6.649763 2.728397 6.081473 2.185629 1.106371 2.781332 2.179944 2.976132 4.252738 3.898338 5.043491 4.980716 2.804820 5.175398 6.371591 3.094897 2.503594 0.000000 6.754909 3.992451 5.393379 2.191551 1.108597 2.789294 2.183827 3.684240 4.773536 3.352414 5.093170 4.553302 2.803818 5.959272 6.940680 2.540052 3.087402 1.783191 0.000000 8.785353 5.192675 7.155919 2.794190 2.180879 4.203052 1.109323 5.219092 6.581187 4.901708 7.013301 6.354460 2.182311 7.777861 8.900959 2.558940 3.110960 3.094419 2.538532 0.000000 8.698279 4.297142 7.681650 2.791228 2.176261 4.195338 1.108770 4.743186 6.209329 5.285972 6.971685 6.661817 2.181723 7.190429 8.459111 3.113496 2.540740 2.524089 3.094544 1.776793 0.000000 5.071285 4.569550 2.619555 2.781659 3.697100 2.154875 4.835206 3.507373 3.969795 1.096727 3.467330 2.189222 5.992672 5.399533 5.954541 2.467472 3.681179 4.351115 3.399322 4.654434 5.385165 0.000000 10.350119 6.307029 9.143603 4.768316 3.532037 6.053008 2.201232 6.672642 8.025231 6.925825 8.674844 8.260658 1.105404 8.985907 10.188167 4.917636 4.901128 3.818501 3.820238 2.527825 2.528076 6.851971 0.000000 9.254777 5.894048 7.950893 4.283612 2.837509 5.288132 2.199274 5.991496 7.176128 5.951513 7.647788 7.166463 1.106317 8.193661 9.263475 4.462667 4.789114 3.173708 2.620159 2.549257 3.108963 5.857597 1.786771 0.000000 9.172010 5.117737 8.429423 4.280247 2.833417 5.281189 2.197383 5.579180 6.834837 6.272814 7.609438 7.441529 1.106034 7.635463 8.837861 4.802161 4.436055 2.617788 3.164837 3.108128 2.545496 6.455695 1.786804 1.786326 0.000000 3.719194 2.838732 5.812039 5.441971 5.874659 4.402236 7.173858 2.923936 2.230253 5.044766 3.396974 4.725093 7.941087 1.091524 2.196727 6.398603 5.342123 5.174229 6.249067 7.919247 7.098361 6.139285 8.905525 8.267261 7.480541 0.000000 2.507131 5.228829 5.636751 7.316283 7.856522 5.954296 9.311586 4.782991 3.405722 6.005635 3.582502 5.017319 10.081831 2.234260 1.088787 8.094427 7.450601 7.304878 7.952480 9.928887 9.412462 7.032611 11.119014 10.205973 9.702109 2.683908 0.000000 1.1062631 0.2669596 0.2288414 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= 175 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6256 LenP2D= 20634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.99D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1011.65519219008 -1011.56391430797 0.091277882115 -1011.91628189605 -0.352367588081 -1011.93291979506 -0.016637899015 -1012.04872735055 -0.115807555488 -1012.06504143953 -0.016314088984 -1012.06843936612 -0.003397926587 -1012.06929604225 -0.000856676131 -1012.06933576164 -0.000039719390 -1012.06933937732 -0.000003615674 -1012.06939429097 -0.000054913658 -1012.06939426950 0.000000021470 -1012.06939441021 -0.000000140709 -1012.06939449829 -0.000000088080 -1012.06939453186 -0.000000033569 -1012.06939453609 -0.000000004227 -1012.06939453624 -0.000000000151 -1012.06939453626 -0.000000000017 -1012.06939453625 0.000000000004 -1012.06939454 19 1.009029433981e+03 -4.436043932244e+03 1.385219942364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59518157e-01 -5.76734914e-01 -4.83648722e-02 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 16 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 -0.051631818 0.040072139 -0.020171474 0.029675646 -0.074521189 0.022778474 -0.029246297 0.081356664 -0.019169403 0.003114962 -0.003419357 0.011933865 0.003049113 -0.000716367 -0.000716880 0.009731730 -0.027204513 0.011579404 0.000984514 -0.001188114 0.001106857 -0.031462674 0.074305695 -0.023700117 0.010332579 -0.015646184 0.005025684 -0.012234783 0.024227817 -0.007535162 0.027090278 0.002457065 0.006895897 0.027368115 -0.072897639 0.016898170 0.005957284 -0.000737926 -0.000962393 0.015649815 -0.011115328 0.006294346 -0.002682059 -0.019247032 0.002184996 0.000709417 0.001644954 -0.003316030 -0.002255713 0.004288375 -0.004900800 0.000254817 -0.001017254 0.000391029 0.000360821 0.001343310 0.000389509 -0.000947609 0.001309594 0.000524887 -0.001236763 -0.000436846 -0.000144629 0.001795698 0.001494241 0.000957921 0.006357718 -0.000818468 0.001052421 -0.001166062 0.006234051 -0.002229594 -0.002291757 -0.004552572 -0.003984417 -0.000649718 -0.004624179 0.000593653 -0.006627255 -0.000590936 -0.001776215 0.081356664 0.021401916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1012.08993830398 -1012.08996951107 -0.000031207093 -1012.08996901082 0.000000500251 -1012.08996959564 -0.000000584818 -1012.08996959925 -0.000000003612 -1012.08996961469 -0.000000015439 -1012.08996961683 -0.000000002148 -1012.08996961690 -0.000000000065 -1012.08996961692 -0.000000000016 -1012.08996961691 0.000000000006 -1012.08996962 10 1.008010696715e+03 -4.406482131959e+03 1.371095946963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74109 1.22727 0.97885 1.00613 1.10513 0.84613 1.79599 1.79403 1.80438 0.21062 0.21055 0.20970 0.67567 0.65510 0.77721 0.43340 0.37137 0.77484 1.13256 0.85910 0.97967 0.86915 1.26660 1.12326 0.96284 0.37683 0.25260 0.34911 1.13258 0.85909 0.98112 0.87110 1.27146 1.10851 0.96660 0.39974 0.25770 0.35422 1.17424 0.81416 0.72122 0.69692 0.84622 0.94619 0.89084 0.06486 0.23228 0.14831 1.17433 0.81424 0.72701 0.61864 0.85700 0.92913 0.86038 0.06014 0.20769 0.11734 1.17450 0.81379 0.76360 0.41587 0.91398 0.90715 0.72687 -0.11852 -0.27934 0.19270 1.17431 0.81429 0.72486 0.60927 0.85228 0.91773 0.88098 0.06823 0.18463 0.11642 1.17457 0.81362 0.78608 0.41000 0.90081 0.87858 0.70461 0.14295 0.14155 0.18364 1.17434 0.81379 0.75464 0.43141 0.90448 0.90823 0.80423 -0.29886 -0.25849 0.18843 1.17442 0.81390 0.75414 0.60821 0.88881 0.95411 0.75750 0.20498 0.15554 0.22952 1.17438 0.81369 0.73072 0.83168 0.82353 0.94425 0.82646 0.05491 0.17568 0.28440 1.17455 0.81381 0.78974 0.30805 0.90653 0.87141 0.71983 0.01062 0.04108 0.15195 1.17426 0.81436 0.72468 0.68694 0.90250 0.91714 0.88109 0.20129 0.22906 0.16472 1.17438 0.81406 0.75615 0.49850 0.88572 0.95476 0.77708 0.02278 0.16195 0.19736 1.17446 0.81411 0.75871 0.65587 0.95314 0.82346 0.80987 0.16223 0.08062 0.29189 0.51286 0.27551 0.50730 0.25947 0.51270 0.25466 0.51339 0.28435 0.51415 0.29106 0.51359 0.28376 0.50891 0.21818 0.51105 0.27024 0.51077 0.27815 0.51054 0.27430 0.50661 0.20661 0.50599 0.21966 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 S 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 0.382558 -0.171706 -0.202131 -0.535245 -0.365907 0.489398 -0.343001 -0.136401 0.577799 -0.541133 -0.659694 0.212434 -0.696041 -0.242745 -0.524357 0.211634 0.233230 0.232634 0.202259 0.194783 0.202647 0.272908 0.218707 0.211081 0.215153 0.286786 0.274352 0.00000 2.10060151e-01 -6.54562684e-01 -1.23098448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5339 -1.6637 -0.3129 1.7751 -85.0688 -104.9105 -96.0441 15.6105 3.2064 2.8778 10.2724 -9.5694 -0.7030 15.6105 3.2064 2.8778 10.6154 -40.9547 16.2287 21.4592 -41.5879 -5.1262 14.5928 -0.5775 -0.5770 -3.5531 -4751.7606 -1132.8068 -327.4089 179.2692 66.2596 176.1904 -27.2415 -18.6546 -52.9236 -1006.7542 -905.0560 -224.1923 10.5735 8.7234 9.9372 0 -1012.0899696 4.476E-9 2.078E-5 7.6372525,-7.1146095,-0.5226429,11.6060368,2.3838852,2.1395708 C01 [X(C12H12O2S1)] 0.2100602 -0.6545627 -0.1230984 @ -0.000026709 -0.000017974 -0.000043920 -0.000011383 0.000006070 0.000004915 0.000013315 -0.000007961 0.000021710 0.000038304 -0.000001895 -0.000053736 -0.000016290 0.000002259 0.000024537 -0.000020284 -0.000023458 0.000007863 -0.000008301 0.000003458 0.000037428 0.000034657 0.000009958 -0.000005624 -0.000035284 0.000015828 0.000015451 0.000008830 -0.000009006 0.000015474 0.000050003 0.000004204 0.000048257 -0.000026780 0.000015092 -0.000042431 0.000022303 -0.000014452 -0.000048940 0.000034039 -0.000004689 -0.000037692 -0.000031300 0.000040420 0.000053121 -0.000000332 0.000004205 0.000010669 -0.000005749 0.000002452 0.000004384 0.000002050 -0.000005952 -0.000006451 0.000000932 -0.000000277 -0.000001968 -0.000000944 -0.000006544 -0.000011449 0.000005629 -0.000000611 -0.000004624 0.000004080 0.000003325 -0.000002567 -0.000006418 -0.000004118 -0.000005797 -0.000005260 -0.000001286 0.000002573 -0.000011116 -0.000001786 0.000005585 -0.000010708 0.000001310 0.000000600 0.000002717 -0.000008573 0.000012633 208.1921999999999 AuxInfo=1/0/N:13,7,5,4,14,15,10,6,9,12,8,11,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:27SO1O1CCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s8;s6;s1s9;s3s10s11;s7;s9;s1s14;s4;s4;s5;s5;s7;s7;s10;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000180185 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1921999999999 0 1 AuxInfo=1/0/N:13,7,5,4,14,15,10,6,9,12,8,11,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:27SO1O1CCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s8;s6;s1s9;s3s10s11;s7;s9;s1s14;s4;s4;s5;s5;s7;s7;s10;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19337.inp" -scrdir="/scratch/" chk=000180185-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 000180185 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 32 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 31.9720718 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 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 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| 0.000153 0.000039 0.032515 0.009356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.814948e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.2854969294 182 420 182 58 58 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 27 27 27 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 0 208.1921999999999 AuxInfo=1/0/N:13,7,5,4,14,15,10,6,9,12,8,11,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:27SO1O1CCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s8;s6;s1s9;s3s10s11;s7;s9;s1s14;s4;s4;s5;s5;s7;s7;s10;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058019 0.000000 3.216737 5.508361 0.000000 6.179188 2.866953 4.950556 0.000000 6.878869 3.316848 5.781479 1.558505 0.000000 4.673459 2.424914 3.676290 1.510468 2.550541 0.000000 8.399640 4.459514 7.156754 2.572334 1.545061 3.919252 0.000000 4.076288 1.271989 4.236580 2.577645 3.286399 1.510420 4.665787 0.000000 2.654775 2.409974 3.693753 3.921007 4.599966 2.555587 6.059117 1.483857 0.000000 4.206231 3.650416 2.415065 2.535847 3.499999 1.373835 4.840659 2.496692 2.874765 0.000000 1.792621 3.664643 2.418821 4.395411 5.163805 2.886448 6.665298 2.502988 1.399378 2.494719 0.000000 2.892326 4.234098 1.274475 3.929618 4.788696 2.530270 6.222088 2.962250 2.527210 1.489325 1.469901 0.000000 9.294996 5.413891 8.172192 3.954539 2.568562 5.118848 1.543603 5.706940 7.012050 5.989310 7.644815 7.269882 0.000000 2.661921 3.004614 4.788257 5.178930 5.727148 3.926216 7.138790 2.606437 1.438753 4.307435 2.371524 3.770498 7.977372 0.000000 1.797235 4.357598 4.699832 6.270049 6.854847 4.882537 8.325687 3.773624 2.349303 4.920096 2.524065 3.979780 9.149375 1.386395 0.000000 6.702754 3.916910 4.959676 1.105929 2.187081 2.154250 2.794821 3.488892 4.695979 2.663500 4.916587 4.146805 4.234969 6.036558 7.023458 0.000000 6.593695 2.604634 5.706148 1.106658 2.169245 2.147713 2.780938 2.724299 4.159658 3.331789 4.863555 4.615868 4.216791 5.255145 6.454138 1.792271 0.000000 6.649762 2.728396 6.081473 2.185629 1.106371 2.781332 2.179944 2.976131 4.252737 3.898337 5.043491 4.980715 2.804820 5.175397 6.371591 3.094897 2.503594 0.000000 6.754909 3.992451 5.393379 2.191551 1.108598 2.789294 2.183827 3.684240 4.773536 3.352414 5.093170 4.553302 2.803817 5.959272 6.940681 2.540052 3.087402 1.783191 0.000000 8.785353 5.192675 7.155920 2.794190 2.180879 4.203052 1.109323 5.219092 6.581187 4.901708 7.013301 6.354459 2.182311 7.777860 8.900960 2.558940 3.110960 3.094420 2.538532 0.000000 8.698279 4.297142 7.681650 2.791228 2.176261 4.195339 1.108771 4.743186 6.209329 5.285972 6.971685 6.661817 2.181723 7.190429 8.459111 3.113496 2.540740 2.524090 3.094545 1.776793 0.000000 5.071285 4.569550 2.619556 2.781659 3.697100 2.154875 4.835206 3.507373 3.969795 1.096726 3.467330 2.189222 5.992671 5.399532 5.954542 2.467472 3.681178 4.351114 3.399322 4.654434 5.385165 0.000000 10.350119 6.307029 9.143604 4.768317 3.532037 6.053008 2.201232 6.672641 8.025231 6.925824 8.674844 8.260658 1.105405 8.985907 10.188168 4.917636 4.901128 3.818501 3.820238 2.527825 2.528075 6.851971 0.000000 9.254777 5.894048 7.950893 4.283612 2.837509 5.288132 2.199274 5.991496 7.176128 5.951513 7.647788 7.166463 1.106317 8.193661 9.263475 4.462667 4.789114 3.173708 2.620159 2.549258 3.108963 5.857597 1.786771 0.000000 9.172010 5.117737 8.429424 4.280248 2.833417 5.281189 2.197383 5.579180 6.834837 6.272814 7.609439 7.441529 1.106034 7.635462 8.837861 4.802161 4.436055 2.617789 3.164837 3.108129 2.545496 6.455695 1.786804 1.786326 0.000000 3.719194 2.838732 5.812039 5.441971 5.874659 4.402236 7.173858 2.923936 2.230253 5.044766 3.396973 4.725093 7.941087 1.091523 2.196727 6.398602 5.342123 5.174228 6.249067 7.919247 7.098361 6.139284 8.905525 8.267261 7.480541 0.000000 2.507131 5.228830 5.636752 7.316284 7.856522 5.954295 9.311587 4.782992 3.405722 6.005635 3.582502 5.017319 10.081831 2.234260 1.088787 8.094426 7.450600 7.304878 7.952480 9.928888 9.412462 7.032611 11.119014 10.205973 9.702110 2.683908 0.000000 C12H12O2S 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 0 208.1921999999999 AuxInfo=1/0/N:13,7,5,4,14,15,10,6,9,12,8,11,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:27SO1O1CCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s8;s6;s1s9;s3s10s11;s7;s9;s1s14;s4;s4;s5;s5;s7;s7;s10;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1062629 0.2669596 0.2288414 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= 7021 NPrTT= 35330 LenC2= 6256 LenP2D= 20634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.99D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1011.66260227804 -1010.94896873453 0.713633543512 -1011.47225044116 -0.523281706637 -1009.86038662709 1.611863814069 -1012.03105824977 -2.170671622673 -1012.00166033846 0.029397911303 -1012.06529780403 -0.063637465560 -1012.08936257730 -0.024064773271 -1012.08982252854 -0.000459951246 -1012.08998857990 -0.000166051358 -1012.09001711281 -0.000028532909 -1012.09001900757 -0.000001894756 -1012.08997859018 0.000040417383 -1012.08997876800 -0.000000177821 -1012.08997842014 0.000000347869 -1012.08997882900 -0.000000408865 -1012.08997884844 -0.000000019442 -1012.08997885023 -0.000000001784 -1012.08997885035 -0.000000000123 -1012.08997885040 -0.000000000053 -1012.08997885039 0.000000000013 -1012.08997885 21 1.008010845175e+03 -4.406482526712e+03 1.371096205758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741801. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.56D-15 1.19D-09 XBig12= 7.20D+02 1.73D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.56D-15 1.19D-09 XBig12= 2.75D+02 3.50D+00. 81 vectors produced by pass 2 Test12= 8.56D-15 1.19D-09 XBig12= 1.57D+00 1.22D-01. 81 vectors produced by pass 3 Test12= 8.56D-15 1.19D-09 XBig12= 1.78D-03 6.03D-03. 57 vectors produced by pass 4 Test12= 8.56D-15 1.19D-09 XBig12= 3.90D-07 6.12D-05. 10 vectors produced by pass 5 Test12= 8.56D-15 1.19D-09 XBig12= 4.04D-11 5.35D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.19D-09 XBig12= 7.49D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.37D-14 Solved reduced A of dimension 393 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.379 7.968 168.188 17.654 3.470 84.397 402.515 107.849 504.220 66.236 40.360 140.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1301S Fri Oct 6 08:41:11 2017 -88.15092 -18.78018 -18.77392 -10.01397 -10.01220 -9.96531 -9.96099 -9.95199 -9.94940 -9.94052 -9.93778 -9.91159 -9.89975 -9.89583 -9.88396 -7.75183 -5.77347 -5.76861 -5.76408 -0.97097 -0.96342 -0.84192 -0.77952 -0.73075 -0.70964 -0.69922 -0.66332 -0.63120 -0.58508 -0.57562 -0.53432 -0.52323 -0.52080 -0.48606 -0.43707 -0.42956 -0.42324 -0.41581 -0.41083 -0.38537 -0.38298 -0.38043 -0.37222 -0.36555 -0.36339 -0.35229 -0.34727 -0.33879 -0.33486 -0.31134 -0.30431 -0.29232 -0.28447 -0.26178 -0.25428 -0.24213 -0.22931 -0.22291 -0.15991 -0.07939 -0.04461 -0.02127 -0.01174 0.02649 0.07860 0.08251 0.08733 0.10390 0.10747 0.11411 0.12145 0.12458 0.14036 0.14870 0.15716 0.16200 0.16747 0.17696 0.18231 0.18925 0.19360 0.20409 0.21250 0.22671 0.23235 0.24009 0.24503 0.25674 0.26180 0.27186 0.27266 0.27726 0.27991 0.29083 0.30311 0.30806 0.32238 0.32549 0.32791 0.33500 0.34341 0.34777 0.36026 0.36370 0.37393 0.37575 0.38880 0.40053 0.41045 0.41317 0.42917 0.44262 0.45399 0.46501 0.47701 0.48918 0.50154 0.51025 0.52409 0.53999 0.55310 0.55812 0.57140 0.58724 0.59441 0.62771 0.64223 0.67857 0.70328 0.75440 0.76096 0.76804 0.78512 0.79131 0.83189 0.84050 0.86087 0.88567 0.91148 0.93009 0.93607 0.95259 0.97103 1.00564 1.01264 1.02797 1.04880 1.06328 1.07812 1.09054 1.10628 1.10975 1.14039 1.15061 1.16044 1.19493 1.24586 1.30906 1.31597 1.32868 1.44302 1.64116 1.72183 5.05719 5.09775 5.19921 7.42951 22.28138 22.45127 22.50970 22.53709 22.54088 22.61251 22.62271 22.64600 22.66215 22.66535 22.70016 22.74660 41.51831 41.54980 191.69228 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 S 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 0.382556 -0.171716 -0.202109 -0.535202 -0.365961 0.489380 -0.342974 -0.136381 0.577965 -0.541100 -0.659675 0.212232 -0.696080 -0.242791 -0.524361 0.211638 0.233238 0.232651 0.202256 0.194787 0.202646 0.272925 0.218715 0.211088 0.215164 0.286759 0.274352 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 S O O C C C C C C C C C C C C 0.382556 -0.171716 -0.202109 -0.090326 0.068946 0.489380 0.054459 -0.136381 0.577965 -0.268176 -0.659675 0.212232 -0.051113 0.043968 -0.250009 0.00000 -2.28159609e-01 -6.57964687e-01 5.27242985e-02 2.12379179e+02 7.96830386e+00 1.68187808e+02 1.76542694e+01 3.47003123e+00 8.43973245e+01 -9.4194 -5.2707 0.0017 0.0022 0.0023 10.5969 37.0233 42.5785 70.3582 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 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 36.9299 42.5180 70.2127 95.6603 122.5877 133.1381 169.5450 214.2144 216.2746 224.9825 236.7082 285.5712 338.3420 343.9365 430.7325 446.7061 448.2742 468.9829 536.4961 601.7373 618.1179 634.8663 676.5887 708.4344 735.3000 744.7040 770.5804 799.1005 842.9745 879.4613 890.2333 916.6971 924.2360 931.8938 980.7913 1014.7093 1035.0235 1064.8719 1088.4003 1103.4906 1113.5513 1183.7612 1208.6925 1238.2550 1258.2038 1273.4259 1288.7560 1291.0193 1317.1425 1334.2352 1344.7656 1390.9517 1399.3903 1454.9016 1462.1947 1468.2058 1476.9822 1477.1104 1487.9168 1509.3394 1547.4540 1553.7209 1623.3913 2967.0721 2974.8096 2980.3326 2994.8025 3012.5528 3040.4212 3064.3169 3073.4353 3074.9707 3140.1576 3194.7335 3238.3891 4.9290 5.2776 1.5992 5.0883 2.5076 7.7895 5.6227 5.2772 4.0889 1.3635 3.1417 2.8444 8.1772 4.3626 5.4334 8.2589 6.5048 4.7657 7.3061 4.4503 4.4139 5.7042 5.4857 4.7345 1.0937 1.4129 3.9215 1.3349 3.8324 6.3295 1.7866 1.5415 1.3899 1.4439 4.5867 3.6499 3.0889 2.6353 1.2514 2.0715 1.5769 2.1491 1.4566 1.6104 1.3562 1.3026 1.1067 4.6780 1.4099 1.8522 1.5360 1.2123 5.2975 1.2285 4.8696 1.0691 1.0680 1.0424 1.0823 8.4788 10.3385 10.6729 7.7591 1.0585 1.0371 1.0603 1.0592 1.0979 1.1016 1.1038 1.1005 1.1006 1.0925 1.0921 1.1003 0.0040 0.0056 0.0046 0.0274 0.0222 0.0814 0.0952 0.1427 0.1127 0.0407 0.1037 0.1367 0.5515 0.3041 0.5939 0.9710 0.7701 0.6176 1.2390 0.9494 0.9936 1.3546 1.4796 1.4000 0.3484 0.4617 1.3719 0.5022 1.6045 2.8844 0.8342 0.7632 0.6995 0.7388 2.5996 2.2142 1.9497 1.7606 0.8734 1.4862 1.1521 1.7743 1.2538 1.4548 1.2650 1.2445 1.0830 4.5939 1.4411 1.9427 1.6365 1.3819 6.1122 1.5321 6.1342 1.3578 1.3727 1.3400 1.4117 11.3804 14.5862 15.1803 12.0478 5.4905 5.4073 5.5492 5.5973 5.8708 5.9998 6.1068 6.1248 6.1314 6.3470 6.5673 6.7986 0.0766 1.5888 0.3578 5.7593 0.4854 0.7758 0.3831 0.4917 0.8948 0.2406 0.6396 0.5405 6.2497 6.3092 8.4526 3.1548 1.0306 1.0656 13.8664 2.5611 3.5137 0.6657 3.8572 0.1141 9.1912 82.0822 4.8063 0.4936 0.1444 33.6084 10.0143 10.0508 3.0951 16.8250 7.1384 24.9311 38.8680 5.1796 7.4057 31.6223 0.3485 18.6724 1.1054 51.3842 5.5423 2.6616 11.1796 122.6069 8.0708 12.3066 1.8525 11.8192 51.6512 5.6187 39.9775 0.3976 3.9949 12.9363 17.0296 13.7468 132.2437 263.7108 30.6668 25.7163 30.9442 24.7054 41.9225 8.6975 2.6877 3.1078 65.6063 75.5539 7.6142 2.2065 0.0582 16 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 -0.05 0.04 0.10 0.09 -0.08 -0.20 -0.12 -0.01 0.09 0.00 -0.12 -0.09 0.04 0.01 -0.01 0.00 -0.09 -0.10 0.02 0.06 0.08 0.04 -0.06 -0.13 0.03 -0.02 -0.07 -0.05 -0.07 -0.05 -0.03 -0.01 0.01 -0.07 -0.03 0.02 0.08 0.25 0.19 0.06 0.00 -0.06 0.03 0.04 0.03 -0.02 -0.16 -0.18 -0.02 -0.21 -0.01 0.02 0.03 0.05 0.12 0.07 -0.08 0.05 0.03 -0.01 -0.08 -0.03 0.18 -0.09 -0.08 -0.03 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