Gaussian 09 GINC-KIMIK2195 CBGUSER 000008552 EM64L-G09RevD.01 17-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 280.2117999999998 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,13,14,10,9,8,7,12,11,3,2,4,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,18.1,19.1/rA:28SO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;s1;;s7;;s9;s2s7s9;s3s8s10;s7;s1s13;s8;s14s15;s9;s10;s17;s18s19;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-165061.inp" -scrdir="/scratch/" chk=000008552.chk nprocshared=24 mem=100GB #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 000008552 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 7 7 7 8 8 9 9 9 10 10 13 13 14 15 15 16 17 17 18 18 19 19 20 4 5 6 14 11 12 28 8 11 13 12 15 10 11 17 12 18 14 21 16 16 22 23 19 24 20 25 20 26 27 1.635 1.4557 1.4547 1.7458 1.2249 1.2248 0.986 1.3965 1.4772 1.4 1.4771 1.4 1.3964 1.4772 1.4 1.4773 1.4 1.3953 1.0867 1.3936 1.3951 1.0868 1.0864 1.3953 1.0866 1.3952 1.0867 1.3934 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 1 8 8 11 7 7 12 10 10 11 9 9 12 2 2 7 3 3 8 7 7 14 1 1 13 8 8 16 14 14 15 9 9 19 10 10 20 17 17 20 18 18 19 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 6 14 6 14 14 28 11 13 13 12 15 15 11 17 17 12 18 18 7 9 9 8 10 10 14 21 21 13 16 16 16 22 22 15 23 23 19 24 24 20 25 25 20 26 26 19 27 27 106.9497 108.0741 105.2312 120.6466 108.004 106.952 115.3787 120.4753 119.9219 119.6028 120.4801 119.911 119.609 120.4754 119.9199 119.6046 120.4817 119.9106 119.6077 120.4944 120.4597 119.0459 120.4804 120.4779 119.0416 119.9765 120.0624 119.9593 119.9554 119.9462 120.0984 119.9897 121.3149 118.6953 120.1026 121.3008 118.5949 119.9829 121.3416 118.6755 119.9904 121.3372 118.6725 120.0961 119.9421 119.9618 120.1 119.9407 119.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 5 6 14 4 4 5 5 6 6 11 11 13 13 8 8 13 13 8 8 11 11 7 7 15 15 7 7 12 12 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 12 12 7 7 21 21 1 1 13 13 8 8 22 22 9 9 24 24 10 10 25 25 17 17 26 26 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 14 14 14 14 14 14 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 28 28 28 13 16 13 16 13 16 12 15 12 15 2 9 2 9 14 21 14 21 3 10 3 10 16 22 16 22 12 18 12 18 2 7 2 7 19 24 19 24 3 8 3 8 20 25 20 25 1 16 1 16 15 23 15 23 14 23 14 23 20 26 20 26 19 27 19 27 18 27 18 27 -52.8987 175.8006 61.8011 -89.9939 89.9975 23.9718 -156.0368 155.2257 -24.783 -0.0498 179.9789 179.9477 -0.0237 -179.9674 0.0402 0.0351 -179.9572 0.0201 179.527 -179.9824 -0.4755 -179.875 0.0402 0.0965 -179.9883 0.007 -179.8826 -179.9647 0.1458 0.0126 -179.9898 179.9977 -0.0048 179.9863 -0.0213 0.0012 179.9936 0.0218 -179.9951 -179.993 -0.0099 179.8939 -0.0213 -0.1036 179.9812 -0.0203 -179.9958 179.9772 0.0018 179.9916 0.0002 0.4842 -179.5072 179.9916 -0.498 -0.017 179.4934 0.0134 -179.5101 179.9058 0.3823 -0.0137 179.9923 -179.9973 0.0087 0.0285 -179.9903 -179.9954 -0.0142 -0.0115 -179.9927 179.9825 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 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 28 28 28 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= 9870 NPrTT= 51164 LenC2= 8473 LenP2D= 27763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.41D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00256 0.01065 0.01326 0.01635 0.01766 0.01770 0.01812 0.01882 0.01901 0.02116 0.02120 0.02121 0.02122 0.02131 0.02145 0.02156 0.02160 0.02166 0.02172 0.02343 0.03934 0.05403 0.08517 0.10475 0.13073 0.14993 0.15867 0.15870 0.15964 0.16000 0.16000 0.16002 0.16215 0.17153 0.17910 0.21783 0.22000 0.22435 0.22599 0.24422 0.24510 0.24758 0.24875 0.25000 0.25002 0.25010 0.25072 0.26949 0.27965 0.33290 0.33856 0.34889 0.35149 0.35181 0.35191 0.35204 0.35215 0.35242 0.35255 0.36051 0.40081 0.41909 0.41949 0.42073 0.44977 0.45651 0.45933 0.46017 0.46057 0.46382 0.46535 0.50173 0.50653 0.63531 0.85743 0.93278 0.93488 RFO step: Lambda=-3.17747724D-07. 1 2 3 0.00135942 0.00000215 0.00000000 0.00000175 0.00000032 0.00000032 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 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 D70 D71 D72 D73 3.50630 3.05344 3.05701 3.55333 2.39894 2.40064 1.89288 2.69253 2.83524 2.67663 2.83794 2.67760 2.69774 2.82135 2.67716 2.82019 2.67772 2.63884 2.06932 2.65904 2.66094 2.06742 2.06790 2.66281 2.06817 2.66263 2.06825 2.68051 2.06907 2.06910 1.90009 1.90345 1.65408 2.10987 1.92925 1.91213 1.88236 2.11960 2.09355 2.07003 2.11081 2.09880 2.07356 2.11766 2.08920 2.07633 2.11737 2.08879 2.07703 2.10809 2.12657 2.04852 2.10529 2.12549 2.05240 2.05216 2.08860 2.14234 2.06240 2.05044 2.17023 2.10155 2.06545 2.11617 2.05005 2.10264 2.13039 2.09819 2.06369 2.12130 2.09844 2.06336 2.12139 2.09604 2.09388 2.09326 2.09572 2.09410 2.09336 1.10121 -1.23387 3.08414 -1.52986 1.62699 0.42836 -2.69798 2.79554 -0.33080 -0.00320 -3.13898 -3.14092 0.00649 -3.13876 0.00272 -0.00098 3.14049 -0.00383 -3.13189 3.14152 0.01346 -3.13937 0.00163 -0.00351 3.13749 -0.00691 3.13804 3.14038 0.00213 -0.00075 3.14138 3.14108 0.00002 3.14074 -0.00073 -0.00108 3.14063 0.00006 3.14149 -3.14131 0.00012 3.14134 0.00035 -0.00078 3.14141 -0.00015 3.14145 -3.14122 0.00038 -3.12349 0.00171 0.00412 3.12932 3.12321 -0.00381 -0.00209 -3.12911 0.00461 3.13138 -3.14043 -0.01366 -0.00001 3.14141 -3.14144 -0.00001 0.00019 -3.14143 -3.14140 0.00016 -0.00011 3.14151 -3.14154 0.00009 0.00012 0.00014 -0.00032 0.00008 0.00008 0.00009 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00005 0.00003 -0.00012 -0.00006 0.00004 0.00004 0.00011 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 -0.00001 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00081 0.00032 -0.00073 0.00011 0.00019 0.00024 -0.00005 0.00002 -0.00006 0.00007 -0.00004 0.00010 0.00003 -0.00005 0.00011 -0.00010 0.00011 0.00001 0.00002 0.00007 -0.00005 0.00001 0.00000 -0.00006 0.00001 -0.00007 0.00001 0.00014 0.00003 0.00003 -0.00005 0.00039 -0.00074 -0.00038 0.00049 0.00020 0.00031 -0.00004 -0.00005 0.00009 -0.00002 0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00005 -0.00002 -0.00003 0.00005 -0.00005 -0.00003 0.00007 -0.00001 0.00006 -0.00005 -0.00009 0.00005 0.00004 -0.00002 -0.00018 0.00020 -0.00002 0.00002 -0.00001 -0.00003 -0.00012 0.00015 -0.00002 -0.00014 0.00016 0.00002 0.00009 -0.00011 0.00002 0.00009 -0.00011 -0.00312 -0.00289 -0.00291 -0.00239 -0.00235 -0.00264 -0.00260 -0.00255 -0.00251 0.00004 0.00013 -0.00001 0.00009 0.00010 -0.00054 0.00015 -0.00049 -0.00017 0.00000 -0.00022 -0.00005 -0.00016 0.00047 -0.00025 0.00037 0.00012 -0.00014 0.00021 -0.00005 -0.00005 -0.00012 -0.00004 -0.00011 -0.00010 0.00054 -0.00011 0.00054 0.00007 0.00002 0.00008 0.00002 0.00017 -0.00046 0.00024 -0.00039 0.00008 0.00007 0.00001 0.00000 0.00012 0.00007 -0.00006 -0.00011 0.00008 0.00020 0.00013 0.00025 -0.00022 -0.00034 0.00005 -0.00007 0.00000 -0.00002 0.00006 0.00005 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00016 0.00004 -0.00010 0.00030 -0.00003 -0.00004 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00003 -0.00003 -0.00005 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00042 -0.00010 -0.00024 -0.00010 -0.00012 0.00010 0.00049 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00005 0.00003 -0.00008 0.00005 -0.00001 0.00008 -0.00006 -0.00002 0.00008 -0.00006 -0.00001 0.00006 -0.00004 -0.00001 0.00007 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00017 -0.00016 -0.00046 -0.00055 -0.00013 -0.00022 -0.00028 -0.00037 -0.00004 -0.00014 -0.00005 -0.00015 -0.00007 0.00016 -0.00006 0.00017 0.00040 -0.00007 0.00039 -0.00008 0.00005 -0.00012 0.00014 -0.00003 -0.00017 0.00028 -0.00026 0.00019 -0.00005 0.00005 0.00003 0.00013 0.00012 -0.00012 0.00004 -0.00019 -0.00012 -0.00005 -0.00004 0.00003 0.00000 0.00017 -0.00011 0.00007 -0.00008 -0.00006 0.00002 0.00004 -0.00045 -0.00036 0.00004 0.00013 0.00014 0.00003 0.00005 -0.00006 0.00022 0.00034 -0.00024 -0.00013 0.00005 0.00007 -0.00002 -0.00001 0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00004 0.00065 0.00036 -0.00083 0.00041 0.00016 0.00020 -0.00006 0.00003 -0.00008 0.00007 -0.00005 0.00009 0.00003 -0.00002 0.00007 -0.00007 0.00008 -0.00005 0.00004 0.00006 -0.00002 0.00001 0.00001 -0.00004 0.00001 -0.00005 0.00001 0.00013 0.00002 0.00002 0.00038 0.00030 -0.00098 -0.00047 0.00037 0.00030 0.00080 -0.00003 -0.00002 0.00005 -0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00003 -0.00003 0.00006 -0.00005 0.00005 0.00000 -0.00006 -0.00004 0.00009 -0.00003 -0.00010 0.00013 -0.00003 0.00010 -0.00007 -0.00004 -0.00006 0.00010 -0.00004 -0.00007 0.00011 0.00002 0.00008 -0.00011 0.00002 0.00008 -0.00010 -0.00316 -0.00307 -0.00307 -0.00285 -0.00289 -0.00278 -0.00282 -0.00284 -0.00288 -0.00001 -0.00001 -0.00006 -0.00006 0.00003 -0.00038 0.00009 -0.00032 0.00023 -0.00008 0.00017 -0.00013 -0.00011 0.00034 -0.00011 0.00034 -0.00005 0.00013 -0.00005 0.00014 -0.00010 -0.00006 -0.00001 0.00002 0.00002 0.00043 -0.00007 0.00035 -0.00004 -0.00003 0.00004 0.00005 0.00017 -0.00029 0.00013 -0.00033 0.00000 0.00002 0.00003 0.00005 -0.00034 -0.00029 -0.00002 0.00002 0.00022 0.00022 0.00018 0.00018 0.00000 0.00000 -0.00019 -0.00019 0.00005 0.00005 0.00003 0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00004 3.50696 3.05380 3.05618 3.55374 2.39910 2.40084 1.89282 2.69256 2.83516 2.67670 2.83789 2.67769 2.69777 2.82133 2.67723 2.82012 2.67779 2.63880 2.06936 2.65910 2.66092 2.06743 2.06791 2.66277 2.06818 2.66258 2.06826 2.68065 2.06909 2.06912 1.90047 1.90374 1.65311 2.10939 1.92962 1.91244 1.88316 2.11957 2.09353 2.07007 2.11079 2.09884 2.07355 2.11765 2.08921 2.07632 2.11733 2.08880 2.07705 2.10807 2.12654 2.04857 2.10526 2.12546 2.05246 2.05211 2.08865 2.14234 2.06235 2.05041 2.17032 2.10153 2.06535 2.11631 2.05002 2.10274 2.13033 2.09815 2.06363 2.12140 2.09840 2.06329 2.12150 2.09606 2.09396 2.09316 2.09574 2.09418 2.09326 1.09805 -1.23694 3.08107 -1.53271 1.62410 0.42558 -2.70080 2.79270 -0.33368 -0.00320 -3.13898 -3.14098 0.00642 -3.13872 0.00234 -0.00090 3.14017 -0.00361 -3.13197 -3.14149 0.01333 -3.13948 0.00197 -0.00362 3.13783 -0.00696 3.13817 3.14032 0.00227 -0.00084 3.14132 3.14107 0.00004 3.14076 -0.00030 -0.00114 3.14098 0.00002 3.14146 -3.14127 0.00017 3.14151 0.00006 -0.00065 3.14109 -0.00014 3.14147 -3.14118 0.00043 -3.12382 0.00142 0.00410 3.12934 3.12344 -0.00358 -0.00191 -3.12892 0.00462 3.13139 -3.14062 -0.01385 0.00003 3.14146 -3.14140 0.00002 0.00020 -3.14141 -3.14142 0.00016 -0.00014 3.14147 -3.14157 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000037 0.008169 0.001361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.035366e-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 R29 R30 1 1 1 1 2 3 4 7 7 7 8 8 9 9 9 10 10 13 13 14 15 15 16 17 17 18 18 19 19 20 4 5 6 14 11 12 28 8 11 13 12 15 10 11 17 12 18 14 21 16 16 22 23 19 24 20 25 20 26 27 1.8555 1.6158 1.6177 1.8803 1.2695 1.2704 1.0017 1.4248 1.5003 1.4164 1.5018 1.4169 1.4276 1.493 1.4167 1.4924 1.417 1.3964 1.095 1.4071 1.4081 1.094 1.0943 1.4091 1.0944 1.409 1.0945 1.4185 1.0949 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 1 8 8 11 7 7 12 10 10 11 9 9 12 2 2 7 3 3 8 7 7 14 1 1 13 8 8 16 14 14 15 9 9 19 10 10 20 17 17 20 18 18 19 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 6 14 6 14 14 28 11 13 13 12 15 15 11 17 17 12 18 18 7 9 9 8 10 10 14 21 21 13 16 16 16 22 22 15 23 23 19 24 24 20 25 25 20 26 26 19 27 27 108.8674 109.0595 94.7719 120.8866 110.5379 109.5571 107.8513 121.444 119.9518 118.6038 120.9406 120.2523 118.8063 121.3331 119.7021 118.9648 121.3166 119.6786 119.0048 120.7849 121.8434 117.3718 120.6245 121.7818 117.5937 117.5801 119.6679 122.7473 118.167 117.4817 124.345 120.4102 118.3417 121.2478 117.4594 120.4726 122.0626 120.2175 118.2409 121.5415 120.2317 118.2216 121.5468 120.0942 119.9706 119.9352 120.0759 119.9831 119.941 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 5 6 14 4 4 5 5 6 6 11 11 13 13 8 8 13 13 8 8 11 11 7 7 15 15 7 7 12 12 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 12 12 7 7 21 21 1 1 13 13 8 8 22 22 9 9 24 24 10 10 25 25 17 17 26 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 4 4 4 14 14 14 14 14 14 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 28 28 28 13 16 13 16 13 16 12 15 12 15 2 9 2 9 14 21 14 21 3 10 3 10 16 22 16 22 12 18 12 18 2 7 2 7 19 24 19 24 3 8 3 8 20 25 20 25 1 16 1 16 15 23 15 23 14 23 14 23 20 26 20 26 19 27 19 27 18 27 18 63.0946 -70.6957 176.7081 -87.6547 93.2197 24.543 -154.5827 160.1724 -18.9533 -0.1832 -179.8501 -179.9614 0.3716 -179.8375 0.1559 -0.0563 179.9371 -0.2195 -179.444 -180.0041 0.7715 -179.8726 0.0932 -0.201 179.7649 -0.3958 179.7962 179.9302 0.1223 -0.0427 179.9878 179.9706 0.0011 179.9514 -0.0419 -0.0618 179.9449 0.0034 179.9941 -179.9836 0.0071 179.9855 0.02 -0.0448 179.9898 -0.0084 179.9919 -179.9786 0.0217 -178.9625 0.098 0.2362 179.2968 178.9469 -0.2181 -0.1196 -179.2845 0.2643 179.4151 -179.9333 -0.7826 -0.0008 179.9895 -179.9911 -0.0008 0.0111 -179.9907 -179.9892 0.009 -0.0065 179.9953 -179.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.2117999999998 AuxInfo=1/0/N:20,19,18,17,16,15,13,14,10,9,8,7,12,11,3,2,4,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,18.1,19.1/rA:28SO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;s1;;s7;;s9;s2s7s9;s3s8s10;s7;s1s13;s8;s14s15;s9;s10;s17;s18s19;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.322628 0.000000 6.714698 5.344609 0.000000 1.635040 5.865220 7.312058 0.000000 1.455705 5.001918 7.475852 2.486001 0.000000 1.454725 6.541635 7.078369 2.503087 2.528677 0.000000 4.028392 2.349239 3.602883 4.711842 4.329567 4.965897 0.000000 4.539601 3.603160 2.348865 5.213588 5.178197 5.154939 1.396495 0.000000 6.537646 2.348823 3.602903 7.114112 6.635343 7.500364 2.546163 2.903954 0.000000 6.864359 3.602774 2.348994 7.455894 7.217631 7.626722 2.903891 2.546081 1.396374 0.000000 5.207842 1.224919 4.119691 5.806888 5.200511 6.278458 1.477188 2.494942 1.477173 2.494826 0.000000 6.016629 4.119825 1.224786 6.636667 6.615785 6.586508 2.494903 1.477076 2.494975 1.477254 2.894906 0.000000 2.725313 2.795065 4.768424 3.492655 2.947166 3.830188 1.400042 2.420919 3.823915 4.303733 2.487055 3.777689 0.000000 1.745807 4.189132 4.999275 2.687195 2.595750 2.577799 2.420549 2.793793 4.966712 5.158827 3.769155 4.270829 1.395297 0.000000 4.023199 4.768620 2.794729 4.706996 4.982192 4.300701 2.420746 1.399996 4.303754 3.823876 3.777627 2.486997 2.792975 2.416267 0.000000 2.723741 4.999626 4.188574 3.491332 3.845785 2.924903 2.793680 2.420471 5.158801 4.966552 4.270828 3.768951 2.416415 1.393557 1.395067 0.000000 7.694855 2.794398 4.768381 8.226989 7.620202 8.739643 3.823881 4.303744 1.399988 2.420743 2.487019 3.777713 4.973032 6.219625 5.703640 6.524920 0.000000 8.244331 4.768090 2.794817 8.811598 8.614011 8.955738 4.303663 3.823807 2.420613 1.399969 3.777494 2.487112 5.703603 6.524945 4.973058 6.219485 2.792766 0.000000 8.942633 4.188459 4.999347 9.468088 8.949394 9.915350 4.966729 5.158888 2.420566 2.793765 3.769149 4.270978 6.219667 7.387277 6.525039 7.517461 1.395280 2.416193 0.000000 9.183642 4.998991 4.188761 9.726957 9.388293 10.011022 5.158816 4.966621 2.793649 2.420540 4.270782 3.769185 6.524968 7.517470 6.219611 7.387092 2.416245 1.395164 1.393410 0.000000 2.867189 2.496800 5.725003 3.535347 2.572732 4.169778 2.159973 3.406081 4.164313 4.927090 2.696172 4.652603 1.086743 2.154606 3.879695 3.400488 5.093053 6.309446 6.435818 6.952639 0.000000 4.864597 5.735366 2.520242 5.484064 5.931704 4.899401 3.414272 2.173183 4.945200 4.185747 4.665131 2.718023 3.879543 3.391694 1.086802 2.140871 6.328195 5.116376 6.973839 6.458641 4.966223 0.000000 2.889220 6.069428 4.832286 3.555796 4.203286 2.577477 3.879872 3.395709 6.211988 5.921621 5.357054 4.625420 3.409336 2.166905 2.139476 1.086431 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5.369513 7.321274 0.986047 2.719660 3.385069 4.515301 5.182385 6.745317 7.208924 5.427534 6.547656 3.348520 2.923136 4.914020 3.872797 7.762446 8.555437 9.022205 9.373140 3.217026 5.766958 4.153140 7.735451 9.101932 9.851692 10.418176 0.000000 0.8447049 0.1666705 0.1434650 -18.77347 -10.01833 -10.01827 -9.97725 -9.96328 -9.96289 -9.96201 -9.96131 -9.95275 -9.95038 -9.94996 -9.94143 -9.94106 -9.93909 -9.93904 -7.96664 -5.98579 -5.98468 -5.98187 -1.13059 -1.00797 -1.00617 -0.99828 -0.98804 -0.85492 -0.83227 -0.78526 -0.74842 -0.73473 -0.72436 -0.68483 -0.64659 -0.63111 -0.61393 -0.58859 -0.57489 -0.54975 -0.53067 -0.50493 -0.47879 -0.47519 -0.46072 -0.45799 -0.43869 -0.43530 -0.43153 -0.42579 -0.41630 -0.40825 -0.39986 -0.39673 -0.39511 -0.38883 -0.37704 -0.36105 -0.35274 -0.35067 -0.33628 -0.32666 -0.31473 -0.29595 -0.28637 -0.28213 -0.27910 -0.27245 -0.27101 -0.26524 -0.24358 -0.23437 -0.15910 -0.12282 -0.09103 -0.07533 -0.04714 -0.02222 -0.01057 0.01747 0.03811 0.05454 0.06297 0.07645 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0.12795 0.00238 -0.02336 -0.11282 0.04724 -0.10903 -0.30420 -0.31022 0.11918 -0.07600 0.18781 -0.03341 -0.04669 0.00483 0.12975 0.03968 0.00699 -0.11543 -0.01104 -0.00831 -0.00814 0.00942 -0.00855 -0.01351 0.00821 0.00529 0.01475 -0.00911 -0.01502 -0.01516 -0.00311 0.00244 -0.06247 0.01428 -0.00271 -0.00192 -0.00117 -0.02330 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74092 1.22756 0.97492 1.00639 1.16513 0.35646 1.80058 1.80129 1.79700 0.20777 0.20670 0.20879 0.76260 0.77274 0.71149 0.42982 0.23982 0.41330 1.13246 0.85919 0.97432 0.85317 1.34904 1.09606 0.94855 0.41486 0.19677 0.33339 1.13247 0.85919 0.97470 0.85071 1.35013 1.09715 0.94613 0.41380 0.19841 0.33257 1.13234 0.85941 0.94034 0.94532 1.22469 1.22825 1.01043 0.50049 0.44474 0.29168 1.13256 0.85901 0.96178 1.01103 1.24118 0.98641 1.17289 0.46520 0.28574 0.41209 1.13259 0.85898 0.96550 1.01642 1.17107 1.07557 1.14660 0.40006 0.34914 0.40018 1.17429 0.81361 0.75430 0.46281 0.92721 0.93293 0.77927 -0.06864 -0.26225 0.21818 1.17431 0.81362 0.75840 0.46240 0.93090 0.93907 0.76187 -0.06060 -0.29207 0.21392 1.17428 0.81366 0.75464 0.45333 0.92100 0.93752 0.78288 -0.05813 -0.27001 0.22365 1.17428 0.81366 0.75455 0.45637 0.93051 0.92828 0.78266 -0.04620 -0.27595 0.22357 1.17446 0.81355 0.78917 0.33639 0.95140 0.88211 0.70175 0.27705 0.10846 0.17439 1.17446 0.81355 0.78942 0.33524 0.94922 0.88505 0.70090 0.28425 0.10000 0.17402 1.17433 0.81384 0.75171 0.58162 0.91826 0.98613 0.72613 -0.01082 0.22041 0.18852 1.17423 0.81382 0.74745 0.57995 0.87493 0.95346 0.84276 -0.04420 0.03870 0.25569 1.17435 0.81392 0.75609 0.56040 0.91959 0.97732 0.73095 0.02827 0.19455 0.20386 1.17437 0.81395 0.75581 0.55624 0.96308 0.93238 0.72823 0.06230 0.02382 0.19582 1.17435 0.81394 0.75642 0.54996 0.92520 0.97250 0.73019 0.03568 0.20598 0.20555 1.17435 0.81394 0.75644 0.55001 0.92259 0.97495 0.73031 0.04386 0.19680 0.20577 1.17439 0.81407 0.75888 0.52712 0.94585 0.93916 0.73540 0.07864 0.02332 0.22933 1.17439 0.81407 0.75890 0.52713 0.95658 0.92833 0.73564 0.14268 -0.04259 0.22936 0.50635 0.16221 0.51116 0.18560 0.51077 0.19311 0.51351 0.19182 0.51349 0.19277 0.51854 0.23086 0.51855 0.23110 0.46961 0.12801 -6.8647 -0.2941 -2.5818 7.3401 -132.3850 -128.8817 -120.8762 -7.1450 -10.0235 -4.8830 -5.0040 -1.5007 6.5048 -7.1450 -10.0235 -4.8830 -448.4648 -19.3361 -5.8257 -38.2130 15.7291 -37.8781 -25.3315 3.7113 -10.2558 -17.9483 -8007.7262 -1518.3913 -222.0433 -61.0919 -123.1745 -171.2229 -14.3628 -21.1962 -15.7350 -1468.5625 -1366.0856 -275.7295 -62.6200 -43.5837 25.8884 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 0 280.2117999999998 AuxInfo=1/0/N:20,19,18,17,16,15,13,14,10,9,8,7,12,11,3,2,4,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,18.1,19.1/rA:28SO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;s1;;s7;;s9;s2s7s9;s3s8s10;s7;s1s13;s8;s14s15;s9;s10;s17;s18s19;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.437431 0.000000 6.873944 5.519387 0.000000 1.855455 5.807660 7.297979 0.000000 1.615813 5.175364 7.789584 2.827116 0.000000 1.617700 6.853048 7.331032 2.831960 2.812728 0.000000 4.138599 2.410855 3.696393 4.657439 4.565723 5.243557 0.000000 4.654496 3.699998 2.410984 5.166681 5.437915 5.404537 1.424825 0.000000 6.658395 2.416711 3.703754 7.034178 6.860649 7.791426 2.557307 2.932126 0.000000 6.993188 3.703992 2.416214 7.384263 7.472034 7.902868 2.927342 2.561011 1.427583 0.000000 5.324962 1.269463 4.249986 5.740103 5.412605 6.578035 1.500346 2.551769 1.492995 2.546314 0.000000 6.155964 4.249080 1.270365 6.594091 6.898428 6.850106 2.546716 1.501772 2.545569 1.492382 2.979651 0.000000 2.822159 2.832319 4.870100 3.464818 3.172657 4.106405 1.416412 2.459990 3.848278 4.343613 2.508397 3.841979 0.000000 1.880340 4.226317 5.031847 2.749340 2.877213 2.861662 2.405761 2.774317 4.962948 5.153350 3.776647 4.275923 1.396416 0.000000 4.130659 4.874354 2.835542 4.697297 5.245799 4.508096 2.464154 1.416926 4.348911 3.852963 3.847633 2.512699 2.845872 2.406242 0.000000 2.820912 5.106009 4.243369 3.527104 4.104685 3.116847 2.847592 2.451597 5.216776 5.012575 4.347827 3.813654 2.479318 1.407105 1.408109 0.000000 7.831786 2.853378 4.874899 8.156644 7.844723 9.054411 3.852899 4.348773 1.416693 2.459516 2.506917 3.836400 5.013263 6.237537 5.765593 6.602078 0.000000 8.390968 4.875346 2.852994 8.749213 8.883979 9.244442 4.344283 3.856432 2.459476 1.416986 3.837198 2.507150 5.760590 6.537009 5.017924 6.280976 2.831139 0.000000 9.092706 4.261912 5.097781 9.401501 9.191752 10.236533 5.007190 5.209164 2.449889 2.833313 3.806064 4.325494 6.273090 7.412760 6.591744 7.600301 1.409100 2.449600 0.000000 9.339382 5.098478 4.261435 9.664855 9.654036 10.321369 5.204922 5.011241 2.833353 2.450232 4.326137 3.806069 6.586882 7.541037 6.277971 7.462805 2.449910 1.409002 1.418467 0.000000 2.969201 2.499818 5.833682 3.540249 2.772061 4.459380 2.177329 3.450568 4.182724 4.967815 2.701630 4.721517 1.095040 2.191667 3.940847 3.475739 5.124574 6.364963 6.481254 7.010587 0.000000 5.006511 5.825730 2.479706 5.517776 6.222365 5.122693 3.443348 2.162500 4.952984 4.164395 4.712438 2.683251 3.939496 3.414277 1.094034 2.185850 6.349291 5.104818 6.992557 6.461844 5.034385 0.000000 2.921165 6.170719 4.925562 3.607808 4.393829 2.643976 3.941348 3.455913 6.289991 5.998908 5.441361 4.705646 3.457628 2.176951 2.194574 1.094283 7.683504 7.207570 8.650045 8.442397 4.364170 2.556567 0.000000 7.854475 2.501708 5.827411 8.155672 7.661149 9.188854 4.168174 4.955620 2.161503 3.440647 2.679497 4.704568 5.102829 6.432780 6.354137 7.009670 1.094429 3.925315 2.190158 3.452119 4.977133 7.059826 8.103773 0.000000 8.818756 5.827738 2.501097 9.179852 9.461028 9.518104 4.951004 4.170572 3.440568 2.161585 4.705367 2.679935 6.349038 6.939671 5.106644 6.465083 3.925349 1.094469 3.451950 2.190158 7.073551 4.956452 7.287081 5.019327 0.000000 10.003556 4.920474 6.169765 10.286801 9.995715 11.202035 5.980802 6.276791 3.441583 3.928214 4.679700 5.420351 7.183187 8.381576 7.669196 8.642805 2.173900 3.440181 1.094906 2.181951 7.282893 8.086591 9.703199 2.528629 4.358804 0.000000 10.398092 6.170462 4.920115 10.710142 10.739562 11.338991 6.272537 5.984686 3.928267 3.442003 5.421004 4.679971 7.664348 8.581751 7.187962 8.427976 3.440484 2.173957 2.182024 1.094919 8.104575 7.262974 9.373783 4.358926 2.528851 2.511329 0.000000 2.363373 6.580646 8.293584 1.001671 3.022733 3.085992 5.603180 6.158413 7.960213 8.363628 6.626531 7.592997 4.351759 3.655822 5.661912 4.436209 9.037368 9.733559 10.309592 10.622489 4.278431 6.455381 4.387256 8.968507 10.178210 11.166097 11.673749 0.000000 0.7797531 0.1604220 0.1379903 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= 215 215 215 215 215 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9870 NPrTT= 51164 LenC2= 8391 LenP2D= 27319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.59D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 214 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1310.40982113904 -1310.59152920862 -0.181708069576 -1310.78870987685 -0.197180668235 -1309.73242401985 1.056285857006 -1310.94137671277 -1.208952692920 -1311.01557205372 -0.074195340953 -1311.02812614412 -0.012554090403 -1311.03021239518 -0.002086251059 -1311.03040562891 -0.000193233732 -1311.03042377668 -0.000018147761 -1311.03042504554 -0.000001268866 -1311.03036806899 0.000056976548 -1311.03036789753 0.000000171459 -1311.03036821166 -0.000000314125 -1311.03036830342 -0.000000091763 -1311.03036832256 -0.000000019134 -1311.03036832454 -0.000000001984 -1311.03036832476 -0.000000000223 -1311.03036832475 0.000000000016 -1311.03036832473 0.000000000011 -1311.03036832 20 1.308215002063e+03 -6.285544243994e+03 2.062685373119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323403654. IVT= 175854 IEndB= 175854 NGot= 13421772800 MDV= 13104064347 LenX= 13104064347 LenY= 13104013730 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70078812e+00 -1.15710228e-01 -1.01575288e+00 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 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.063067059 -0.018434671 -0.029218825 0.014969418 0.065583531 0.000221516 -0.011075907 -0.066614964 -0.000689897 0.024213691 -0.005822158 -0.082494585 0.001549536 0.155269765 0.065951458 0.094430961 -0.118112277 0.055442065 0.003308769 0.002628900 0.000807728 -0.000442697 -0.006115549 -0.000055471 0.005037496 0.007102854 0.000094930 0.001721425 -0.008825168 -0.000062019 -0.011616758 -0.035476615 -0.000209940 0.001437346 0.038888489 0.000444900 0.007274112 0.009129276 -0.002029944 -0.051116713 -0.011308586 -0.007553973 0.005171741 -0.006215525 0.000654944 0.004547706 -0.015239858 -0.001145706 -0.004538114 0.011431765 0.000009571 -0.008713359 -0.008805788 -0.000135269 -0.004359627 0.011754780 0.000012469 -0.008676188 -0.009131352 -0.000202191 -0.001826733 0.007073502 0.002126992 -0.005690456 -0.003436802 -0.000065979 0.006889522 -0.001075608 0.001220784 0.006453577 0.003877041 0.000150100 0.004499462 -0.006002843 0.000013802 -0.004249649 0.004250395 0.000017850 -0.005560464 -0.002279608 -0.000055728 -0.000571038 0.005907076 -0.003249581 0.155269765 0.031522473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1311.11413553229 -1311.11424108345 -0.000105551161 -1311.11423875880 0.000002324654 -1311.11424196948 -0.000003210680 -1311.11432312454 -0.000081155060 -1311.11432035834 0.000002766201 -1311.11432349081 -0.000003132474 -1311.11432340473 0.000000086085 -1311.11432353694 -0.000000132218 -1311.11432355243 -0.000000015491 -1311.11432355310 -0.000000000668 -1311.11432355327 -0.000000000170 -1311.11432355331 -0.000000000039 -1311.11432355332 -0.000000000010 -1311.11432355 14 1.305860374197e+03 -6.187067010372e+03 2.015516397883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323403654. IVT= 175854 IEndB= 175854 NGot= 13421772800 MDV= 13104064347 LenX= 13104064347 LenY= 13104013730 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -88.334890 -18.816317 -18.799074 -18.798758 -18.787582 -18.786787 -10.023765 -10.023219 -9.995371 -9.969835 -9.968947 -9.967422 -9.964988 -9.957963 -9.957689 -9.957496 -9.947962 -9.947669 -9.944350 -9.944098 -7.925428 -5.944994 -5.944139 -5.942537 -1.018066 -0.982025 -0.980224 -0.932077 -0.915104 -0.845115 -0.823024 -0.770935 -0.741966 -0.727693 -0.722145 -0.676573 -0.645057 -0.622903 -0.596905 -0.580778 -0.548743 -0.525581 -0.524369 -0.493655 -0.478938 -0.470264 -0.460071 -0.453143 -0.432026 -0.427206 -0.424765 -0.417825 -0.414590 -0.405251 -0.397636 -0.390314 -0.381948 -0.378058 -0.376110 -0.360110 -0.350147 -0.344569 -0.335948 -0.299834 -0.292326 -0.284853 -0.279921 -0.275668 -0.271712 -0.268846 -0.264620 -0.259994 -0.243715 -0.235704 -0.164755 -0.135521 -0.122001 -0.096133 -0.078179 -0.061394 -0.027043 -0.020837 -0.011984 0.001003 0.038472 0.058530 0.077697 0.086006 0.102763 0.107059 0.112910 0.122794 0.126852 0.136269 0.147033 0.154466 0.165244 0.176733 0.183144 0.191575 0.211535 0.218758 0.219670 0.226210 0.242618 0.246604 0.254632 0.259605 0.266307 0.275123 0.277012 0.279772 0.296462 0.303443 0.310082 0.316161 0.326232 0.331601 0.337565 0.338566 0.339254 0.343044 0.350713 0.353544 0.361571 0.370133 0.376079 0.382255 0.390717 0.399818 0.412648 0.419650 0.426571 0.437005 0.456202 0.457819 0.459371 0.478580 0.480755 0.490775 0.500341 0.504943 0.523806 0.525891 0.545907 0.561596 0.569932 0.575484 0.584184 0.590229 0.592415 0.602470 0.616288 0.640889 0.652604 0.665888 0.687840 0.704384 0.721526 0.727413 0.747418 0.767289 0.770820 0.775751 0.788510 0.796908 0.803830 0.809891 0.833864 0.850130 0.861469 0.875949 0.897099 0.922564 0.933990 0.944675 0.955185 0.981504 0.990674 1.012029 1.026722 1.039237 1.062487 1.083397 1.108515 1.126011 1.157896 1.161968 1.185306 1.197880 1.246091 1.274219 1.286301 1.332941 1.377957 1.421172 1.451933 1.575151 1.618954 1.699823 4.992911 5.034534 5.067773 7.306638 22.201828 22.400208 22.451880 22.530138 22.541324 22.548439 22.578537 22.625627 22.671055 22.679596 22.690981 22.693640 22.751275 22.753079 41.340418 41.397215 41.433268 41.504931 41.536334 191.541071 121.098328 29.119261 29.118266 29.118263 29.116924 29.116898 15.954022 15.954050 15.952527 15.951790 15.952014 15.954083 15.952651 15.951998 15.952066 15.953630 15.955304 15.955634 15.953709 15.953919 18.407943 17.470538 17.476397 17.477289 2.584466 2.585918 2.624456 2.777900 2.870658 1.581229 1.535778 1.701120 1.718939 1.718023 1.677499 2.299846 1.813190 1.746422 1.755728 1.564559 1.521416 1.273768 1.762427 2.164397 1.871325 1.573184 1.528332 1.458999 1.388770 2.250120 1.094299 1.714858 1.318472 1.803985 2.097772 2.063050 1.545823 2.129762 1.065570 1.580560 1.586465 1.302534 1.628147 2.180573 1.998859 1.941345 1.390294 2.085015 2.265856 1.356569 1.327627 2.478955 2.371014 2.386811 1.900935 3.132441 1.878366 1.952535 1.542932 2.490198 2.451945 1.964633 2.376921 3.036978 1.487923 1.848762 1.503905 1.311755 1.164304 1.422405 2.103660 1.427949 1.411911 1.501808 1.873945 1.388533 1.292788 1.748282 1.495370 1.387869 1.665151 1.229055 0.888620 2.085232 1.545877 1.329724 2.463527 1.373648 1.728707 1.437911 1.906918 1.864472 1.941401 1.406037 1.923501 1.675725 1.543313 1.756415 1.752340 1.842701 1.645215 1.966759 1.590479 1.547282 2.131588 2.081530 1.857331 1.891685 1.648022 2.103478 1.917466 2.164056 1.775683 2.279410 2.021062 2.437856 1.935054 3.315710 2.241432 2.216389 2.229672 2.235148 1.892581 2.390344 2.312575 1.777073 2.300407 3.019351 2.503468 3.071855 2.571163 2.764749 2.436790 2.590321 2.874512 2.636242 2.428589 2.767154 2.449033 2.732734 2.634140 2.511509 2.303629 2.625136 2.652354 2.478225 2.485259 2.565514 2.766457 2.696571 2.715750 2.599797 2.520115 2.859926 2.842720 2.892402 2.875535 2.935802 2.908044 2.957590 2.516071 3.097217 2.871380 2.981800 3.075801 2.706290 2.905220 3.054068 2.863030 2.967865 3.077107 3.016633 4.409055 2.840371 4.704604 3.132841 2.927913 4.779930 5.141179 5.227994 13.805980 13.876631 13.878371 29.719576 57.414593 57.406349 57.414351 57.407058 57.404997 57.405093 57.415633 57.401622 57.401604 57.395334 57.399130 57.392418 57.387044 57.379165 105.861180 105.855367 105.853074 105.845665 105.840782 495.340149 1.305860374197D+03 PT6233.300S 2017-04-17T06:31:03.000+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 S O O O O O C C C C C C C C C C C C C C H H H H H H H H 1.176720 -0.157802 -0.155247 -0.577707 -0.527884 -0.516108 0.268307 0.298174 0.267186 0.258275 -0.208720 -0.206112 -0.350115 -0.236775 -0.359305 -0.205989 -0.369771 -0.369024 -0.226165 -0.224492 0.331447 0.303246 0.296117 0.294674 0.293738 0.250604 0.250351 0.402378 0.00000 -18.78679 -10.02376 -10.02322 -9.99537 -9.96983 -9.96895 -9.96742 -9.96499 -9.95796 -9.95769 -9.95750 -9.94796 -9.94767 -9.94435 -9.94410 -7.92543 -5.94499 -5.94414 -5.94254 -1.01807 -0.98203 -0.98022 -0.93208 -0.91510 -0.84512 -0.82302 -0.77094 -0.74197 -0.72769 -0.72214 -0.67657 -0.64506 -0.62290 -0.59691 -0.58078 -0.54874 -0.52558 -0.52437 -0.49366 -0.47894 -0.47026 -0.46007 -0.45314 -0.43203 -0.42721 -0.42477 -0.41782 -0.41459 -0.40525 -0.39764 -0.39031 -0.38195 -0.37806 -0.37611 -0.36011 -0.35015 -0.34457 -0.33595 -0.29983 -0.29233 -0.28485 -0.27992 -0.27567 -0.27171 -0.26885 -0.26462 -0.25999 -0.24372 -0.23570 -0.16476 -0.13552 -0.12200 -0.09613 -0.07818 -0.06139 -0.02704 -0.02084 -0.01198 0.00100 0.03847 0.05853 0.07770 0.08601 0.10276 0.10706 0.11291 0.12279 0.12685 0.13627 0.14703 0.15447 0.16524 0.17673 0.18314 0.19158 0.21154 0.21876 0.21967 0.22621 0.24262 0.24660 0.25463 0.25961 0.26631 0.27512 0.27701 0.27977 0.29646 0.30344 0.31008 0.31616 0.32623 0.33160 0.33757 0.33857 0.33925 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22731 0.97832 1.00454 1.16250 0.54924 1.79816 1.79684 1.79479 0.20890 0.20775 0.21021 0.71505 0.71221 0.65859 0.48854 0.28352 0.47223 1.13256 0.85911 0.97877 0.87135 1.34013 1.06604 0.94977 0.42055 0.21470 0.34473 1.13256 0.85912 0.97855 0.86912 1.34357 1.06374 0.94927 0.42316 0.21547 0.34583 1.13266 0.85919 0.96535 0.95903 1.10547 1.29483 0.93667 0.40030 0.54317 0.36829 1.13290 0.85883 0.98618 1.01252 1.24354 0.88215 1.12683 0.49789 0.31222 0.43508 1.13289 0.85884 0.98556 1.01137 1.10536 0.99320 1.15550 0.42791 0.37067 0.45255 1.17436 0.81367 0.75248 0.50372 0.91354 0.91744 0.77332 -0.06083 -0.27645 0.22637 1.17437 0.81369 0.75455 0.50190 0.91821 0.92212 0.75988 -0.05715 -0.28901 0.21938 1.17434 0.81372 0.75203 0.49104 0.91148 0.92149 0.77629 -0.06537 -0.28050 0.22787 1.17434 0.81372 0.75175 0.49362 0.92165 0.91139 0.77683 -0.05420 -0.28596 0.22806 1.17455 0.81361 0.78551 0.38868 0.93623 0.86565 0.68752 0.27675 0.09020 0.18410 1.17456 0.81362 0.78551 0.39047 0.93424 0.86814 0.68562 0.28089 0.08285 0.18548 1.17436 0.81387 0.75474 0.59077 0.90634 0.98542 0.72508 0.01343 0.20232 0.17716 1.17445 0.81382 0.75148 0.61239 0.79499 0.93898 0.83636 -0.05102 -0.05403 0.25049 1.17439 0.81395 0.75650 0.57260 0.90874 0.97216 0.72755 0.02825 0.19332 0.20625 1.17439 0.81400 0.75649 0.56884 0.95757 0.91893 0.73325 0.08907 0.01825 0.20366 1.17439 0.81396 0.75660 0.56644 0.91725 0.96669 0.72376 0.03800 0.19768 0.20817 1.17439 0.81396 0.75660 0.56632 0.91287 0.97071 0.72394 0.04559 0.18909 0.20874 1.17443 0.81410 0.75867 0.54293 0.93866 0.92834 0.73017 0.08121 0.02169 0.23266 1.17443 0.81410 0.75860 0.54294 0.94989 0.91683 0.73078 0.13834 -0.03708 0.23281 0.49925 0.17065 0.50679 0.18934 0.50505 0.19818 0.50916 0.19712 0.50923 0.19814 0.51407 0.23952 0.51409 0.23981 0.47237 0.13985 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 S O O O O O C C C C C C C C C C C C C C H H H H H H H H 0.990215 -0.177718 -0.180372 -0.564961 -0.488142 -0.493857 0.262388 0.282066 0.277618 0.268795 -0.202811 -0.201383 -0.343505 -0.067907 -0.353711 -0.234442 -0.362941 -0.362201 -0.222854 -0.221658 0.330099 0.303873 0.296766 0.293720 0.292625 0.246408 0.246103 0.387786 0.00000 -1.92759564e+00 -2.92892689e-01 -5.66449140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8995 -0.7445 -1.4398 5.1606 -108.9415 -131.3558 -124.8957 -7.0059 -11.2889 -3.0056 12.7895 -9.6248 -3.1647 -7.0059 -11.2889 -3.0056 -282.6249 -25.6511 4.4406 -38.0219 31.1615 -75.8244 -22.1331 -3.1725 -6.0151 -16.5933 -7108.8034 -1627.7881 -275.0239 50.0256 -456.3326 -215.2705 -12.5016 10.8045 -7.3808 -1533.4822 -1361.6456 -304.6855 -91.3942 -28.6637 3.0553 0 -1311.1143236 6.473E-9 6.719E-5 9.5086615,-7.1557953,-2.3528662,-5.208713,-8.393,-2.2345933 C01 [X(C14H8O5S1)] -1.9275956 -0.2928927 -0.5664491 @ 0.000212689 -0.000356905 0.000152291 0.000018583 0.000075209 -0.000016648 -0.000021988 -0.000082939 -0.000025353 0.000037731 -0.000015140 -0.000065570 0.000041332 0.000108814 0.000082627 -0.000181270 0.000247734 -0.000076933 -0.000021443 0.000012060 -0.000027018 -0.000016989 -0.000002093 -0.000022273 0.000004823 0.000005684 -0.000021864 0.000000890 -0.000005213 -0.000018326 0.000004689 -0.000069016 0.000054900 0.000017330 0.000082644 0.000064872 0.000022023 0.000002034 0.000021887 -0.000081108 -0.000014996 -0.000052648 0.000012035 -0.000028994 0.000005930 0.000009763 -0.000003458 -0.000007122 -0.000002992 0.000024107 0.000002521 -0.000017768 -0.000005103 -0.000002494 0.000014983 0.000042779 0.000002629 0.000000198 -0.000029102 0.000000609 0.000003349 0.000007432 0.000002920 -0.000010655 -0.000002423 -0.000006687 -0.000003604 -0.000018429 -0.000000917 0.000008742 0.000006743 0.000002773 -0.000001350 0.000003616 -0.000000274 -0.000006508 0.000010064 0.000000407 -0.000010564 0.000013696 0.000000942 -0.000032921 -0.000008806 -0.000051184 280.2117999999998 AuxInfo=1/0/N:20,19,18,17,16,15,13,14,10,9,8,7,12,11,3,2,4,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,18.1,19.1/rA:28SO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;s1;;s7;;s9;s2s7s9;s3s8s10;s7;s1s13;s8;s14s15;s9;s10;s17;s18s19;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000008552 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H8O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.2117999999998 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,13,14,10,9,8,7,12,11,3,2,4,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,18.1,19.1/rA:28SO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;s1;;s7;;s9;s2s7s9;s3s8s10;s7;s1s13;s8;s14s15;s9;s10;s17;s18s19;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31240.inp" -scrdir="/scratch/" chk=000008552-Freq.chk nprocshared=12 mem=21GB #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 000008552 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000339 0.000068 0.024775 0.005515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.533492e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1554.5759575880 224 524 224 74 74 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 28 28 28 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 0 280.2117999999998 AuxInfo=1/0/N:20,19,18,17,16,15,13,14,10,9,8,7,12,11,3,2,4,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,18.1,19.1/rA:28SO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;s1;;s7;;s9;s2s7s9;s3s8s10;s7;s1s13;s8;s14s15;s9;s10;s17;s18s19;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.437432 0.000000 6.873944 5.519386 0.000000 1.855456 5.807660 7.297978 0.000000 1.615812 5.175364 7.789584 2.827116 0.000000 1.617699 6.853047 7.331032 2.831960 2.812728 0.000000 4.138599 2.410855 3.696393 4.657439 4.565723 5.243556 0.000000 4.654496 3.699998 2.410984 5.166680 5.437915 5.404536 1.424826 0.000000 6.658395 2.416710 3.703754 7.034178 6.860649 7.791425 2.557307 2.932126 0.000000 6.993189 3.703991 2.416214 7.384263 7.472035 7.902868 2.927342 2.561012 1.427583 0.000000 5.324963 1.269463 4.249986 5.740103 5.412606 6.578035 1.500346 2.551769 1.492995 2.546314 0.000000 6.155965 4.249079 1.270364 6.594091 6.898428 6.850106 2.546716 1.501772 2.545570 1.492382 2.979651 0.000000 2.822159 2.832319 4.870100 3.464818 3.172658 4.106404 1.416411 2.459990 3.848278 4.343613 2.508397 3.841979 0.000000 1.880341 4.226318 5.031847 2.749340 2.877213 2.861661 2.405761 2.774316 4.962948 5.153350 3.776647 4.275923 1.396415 0.000000 4.130660 4.874354 2.835542 4.697297 5.245799 4.508095 2.464154 1.416926 4.348911 3.852964 3.847633 2.512699 2.845872 2.406242 0.000000 2.820913 5.106009 4.243368 3.527104 4.104686 3.116848 2.847591 2.451596 5.216776 5.012575 4.347826 3.813654 2.479317 1.407105 1.408108 0.000000 7.831786 2.853377 4.874899 8.156644 7.844724 9.054411 3.852899 4.348773 1.416693 2.459515 2.506917 3.836400 5.013264 6.237538 5.765593 6.602077 0.000000 8.390968 4.875345 2.852994 8.749213 8.883979 9.244442 4.344283 3.856432 2.459477 1.416986 3.837198 2.507150 5.760590 6.537009 5.017924 6.280975 2.831139 0.000000 9.092706 4.261912 5.097781 9.401501 9.191753 10.236532 5.007190 5.209165 2.449889 2.833312 3.806064 4.325494 6.273090 7.412760 6.591744 7.600300 1.409100 2.449600 0.000000 9.339382 5.098478 4.261435 9.664854 9.654036 10.321368 5.204922 5.011242 2.833353 2.450232 4.326137 3.806069 6.586883 7.541037 6.277971 7.462804 2.449910 1.409002 1.418466 0.000000 2.969202 2.499819 5.833681 3.540249 2.772062 4.459380 2.177328 3.450568 4.182724 4.967815 2.701629 4.721517 1.095040 2.191667 3.940847 3.475738 5.124574 6.364963 6.481254 7.010586 0.000000 5.006511 5.825729 2.479705 5.517775 6.222366 5.122693 3.443348 2.162499 4.952984 4.164395 4.712438 2.683251 3.939496 3.414276 1.094034 2.185850 6.349290 5.104817 6.992557 6.461844 5.034384 0.000000 2.921165 6.170718 4.925562 3.607807 4.393829 2.643976 3.941348 3.455913 6.289991 5.998908 5.441361 4.705646 3.457627 2.176951 2.194573 1.094284 7.683504 7.207570 8.650045 8.442397 4.364170 2.556568 0.000000 7.854476 2.501708 5.827411 8.155672 7.661150 9.188854 4.168174 4.955620 2.161503 3.440647 2.679497 4.704568 5.102830 6.432780 6.354138 7.009669 1.094429 3.925315 2.190159 3.452118 4.977134 7.059826 8.103773 0.000000 8.818756 5.827737 2.501097 9.179851 9.461028 9.518103 4.951003 4.170572 3.440568 2.161585 4.705367 2.679934 6.349038 6.939671 5.106644 6.465082 3.925348 1.094469 3.451950 2.190159 7.073550 4.956452 7.287080 5.019327 0.000000 10.003556 4.920474 6.169765 10.286801 9.995715 11.202035 5.980802 6.276791 3.441584 3.928213 4.679700 5.420351 7.183188 8.381576 7.669196 8.642805 2.173900 3.440181 1.094906 2.181951 7.282893 8.086591 9.703199 2.528629 4.358804 0.000000 10.398092 6.170461 4.920115 10.710141 10.739562 11.338990 6.272537 5.984686 3.928267 3.442002 5.421003 4.679971 7.664348 8.581751 7.187962 8.427975 3.440484 2.173957 2.182023 1.094919 8.104575 7.262974 9.373782 4.358926 2.528851 2.511329 0.000000 2.363373 6.580647 8.293583 1.001672 3.022733 3.085992 5.603180 6.158413 7.960213 8.363628 6.626532 7.592997 4.351759 3.655822 5.661912 4.436210 9.037368 9.733559 10.309592 10.622489 4.278432 6.455382 4.387256 8.968508 10.178210 11.166097 11.673749 0.000000 C14H8O5S 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 0 280.2117999999998 AuxInfo=1/0/N:20,19,18,17,16,15,13,14,10,9,8,7,12,11,3,2,4,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,18.1,19.1/rA:28SO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;s1;;s7;;s9;s2s7s9;s3s8s10;s7;s1s13;s8;s14s15;s9;s10;s17;s18s19;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7797532 0.1604220 0.1379903 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= 9870 NPrTT= 51164 LenC2= 8391 LenP2D= 27319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.59D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 214 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1310.44408752193 -1310.51405724305 -0.069969721126 -1307.82562448125 2.688432761808 -1310.44738844265 -2.621763961399 -1310.33101588259 0.116372560059 -1311.08251325124 -0.751497368651 -1311.09839036427 -0.015877113029 -1311.10992436522 -0.011534000954 -1311.11332863306 -0.003404267836 -1311.11388522121 -0.000556588151 -1311.11426737016 -0.000382148949 -1311.11435252311 -0.000085152952 -1311.11437219366 -0.000019670554 -1311.11437664645 -0.000004452786 -1311.11437475368 0.000001892769 -1311.11437448680 0.000000266876 -1311.11437485028 -0.000000363478 -1311.11437495312 -0.000000102836 -1311.11437502239 -0.000000069274 -1311.11437502792 -0.000000005526 -1311.11437502842 -0.000000000504 -1311.11437502845 -0.000000000031 -1311.11437502852 -0.000000000067 -1311.11437502849 0.000000000028 -1311.11437503 24 1.305860045714e+03 -6.187066448464e+03 2.015516070134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323401330. IVT= 173530 IEndB= 173530 NGot= 2818572288 MDV= 2500866159 LenX= 2500866159 LenY= 2500815542 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236391. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.28D-14 1.15D-09 XBig12= 8.63D+02 1.28D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.28D-14 1.15D-09 XBig12= 4.65D+02 3.68D+00. 84 vectors produced by pass 2 Test12= 1.28D-14 1.15D-09 XBig12= 1.71D+00 1.58D-01. 84 vectors produced by pass 3 Test12= 1.28D-14 1.15D-09 XBig12= 2.08D-03 7.27D-03. 80 vectors produced by pass 4 Test12= 1.28D-14 1.15D-09 XBig12= 7.67D-07 1.10D-04. 24 vectors produced by pass 5 Test12= 1.28D-14 1.15D-09 XBig12= 7.29D-11 7.17D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.15D-09 XBig12= 2.59D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 443 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.234 5.982 206.179 -1.719 0.403 89.542 551.245 6.357 617.809 -19.692 8.971 187.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1821.600S 2017-04-17T06:34:02.000+02:00 -88.33490 -18.81632 -18.79908 -18.79876 -18.78758 -18.78679 -10.02377 -10.02322 -9.99538 -9.96984 -9.96895 -9.96743 -9.96499 -9.95797 -9.95770 -9.95750 -9.94797 -9.94767 -9.94435 -9.94410 -7.92543 -5.94500 -5.94414 -5.94254 -1.01807 -0.98203 -0.98023 -0.93208 -0.91511 -0.84512 -0.82303 -0.77094 -0.74197 -0.72769 -0.72215 -0.67658 -0.64506 -0.62291 -0.59691 -0.58078 -0.54875 -0.52559 -0.52437 -0.49366 -0.47894 -0.47027 -0.46007 -0.45315 -0.43203 -0.42721 -0.42477 -0.41783 -0.41459 -0.40525 -0.39764 -0.39032 -0.38195 -0.37806 -0.37612 -0.36011 -0.35015 -0.34457 -0.33595 -0.29984 -0.29233 -0.28485 -0.27992 -0.27567 -0.27171 -0.26885 -0.26462 -0.26000 -0.24372 -0.23571 -0.16475 -0.13552 -0.12200 -0.09613 -0.07818 -0.06140 -0.02705 -0.02084 -0.01199 0.00100 0.03847 0.05853 0.07767 0.08599 0.10276 0.10705 0.11291 0.12279 0.12685 0.13627 0.14703 0.15446 0.16523 0.17672 0.18313 0.19156 0.21151 0.21872 0.21964 0.22621 0.24261 0.24656 0.25463 0.25961 0.26631 0.27510 0.27701 0.27977 0.29646 0.30345 0.31008 0.31613 0.32623 0.33159 0.33754 0.33856 0.33922 0.34304 0.35071 0.35353 0.36155 0.37010 0.37604 0.38222 0.39070 0.39980 0.41264 0.41965 0.42657 0.43700 0.45621 0.45782 0.45937 0.47857 0.48074 0.49077 0.50033 0.50494 0.52381 0.52589 0.54589 0.56160 0.56992 0.57548 0.58418 0.59023 0.59241 0.60247 0.61628 0.64088 0.65261 0.66589 0.68784 0.70438 0.72152 0.72741 0.74742 0.76730 0.77083 0.77575 0.78850 0.79690 0.80383 0.80989 0.83386 0.85014 0.86146 0.87595 0.89710 0.92257 0.93399 0.94466 0.95517 0.98148 0.99066 1.01202 1.02672 1.03923 1.06248 1.08340 1.10854 1.12601 1.15790 1.16196 1.18530 1.19789 1.24609 1.27421 1.28630 1.33295 1.37796 1.42117 1.45194 1.57514 1.61895 1.69982 4.99290 5.03453 5.06777 7.30663 22.20182 22.40020 22.45188 22.53013 22.54132 22.54843 22.57853 22.62562 22.67105 22.67959 22.69098 22.69364 22.75127 22.75307 41.34042 41.39721 41.43326 41.50493 41.53633 191.54106 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 S O O O O O C C C C C C C C C C C C C C H H H H H H H H 0.990164 -0.177704 -0.180358 -0.564951 -0.488133 -0.493846 0.262262 0.282141 0.277681 0.268656 -0.202778 -0.201363 -0.343416 -0.067922 -0.353764 -0.234456 -0.362979 -0.362145 -0.222871 -0.221650 0.330112 0.303881 0.296770 0.293730 0.292628 0.246417 0.246107 0.387788 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 19 20 S O O O O O C C C C C C C C C C C C C C 0.990164 -0.177704 -0.180358 -0.177163 -0.488133 -0.493846 0.262262 0.282141 0.277681 0.268656 -0.202778 -0.201363 -0.013304 -0.067922 -0.049883 0.062314 -0.069249 -0.069517 0.023546 0.024457 0.00000 -1.92967005e+00 2.37669348e-01 5.84755148e-01 3.14234016e+02 5.98175200e+00 2.06178998e+02 -1.71904698e+00 4.02998679e-01 8.95423037e+01 -1.9726 -0.0020 -0.0009 -0.0008 4.2796 10.3011 26.7023 37.5548 71.6515 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 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 26.6808 37.5132 71.6491 89.9637 118.2840 133.3888 155.6747 168.7779 184.4113 203.0039 209.4566 266.9534 282.6410 294.4188 337.2638 362.2153 370.5451 384.0292 405.8819 412.1861 438.7952 448.8217 454.1687 482.8519 523.6181 567.0534 622.2610 628.7637 661.8588 673.2610 682.3331 723.8071 735.5528 787.4526 807.9952 837.0382 856.3589 890.6259 911.0922 932.1362 937.8793 968.6004 971.3681 1000.8046 1010.8172 1019.0193 1034.0101 1048.1818 1061.1514 1084.5303 1100.3621 1159.3538 1166.1523 1178.4566 1219.6235 1250.8228 1287.8802 1301.0378 1389.5048 1400.7491 1408.9220 1442.6650 1452.8781 1470.4163 1541.0922 1550.4685 1568.6618 1592.5837 1602.1235 1615.7967 3141.5999 3154.8710 3157.7663 3158.9439 3164.9210 3174.1945 3175.0693 3480.1679 8.6862 7.9499 7.9560 9.1102 4.3583 5.6912 7.3197 2.3263 10.4237 2.5361 6.2240 4.8523 7.1103 5.1665 8.6709 8.7549 10.6359 9.5173 3.4107 7.8872 4.4711 3.6310 10.1662 9.4633 6.4662 8.8954 7.0750 7.0699 4.0711 6.8666 7.3050 2.8029 3.3916 7.0501 1.6868 12.8970 1.8270 1.6428 6.8826 5.7604 1.7344 2.4632 4.9375 1.3940 1.3936 1.3833 2.0809 1.2606 1.7414 3.1357 2.2190 1.6131 1.9376 1.3409 1.5798 1.4882 2.2774 3.7647 7.7664 5.4037 7.5405 2.6311 2.6847 2.6700 10.6728 9.1945 7.6902 7.0117 8.3544 7.6460 1.0866 1.0902 1.0923 1.0896 1.0949 1.0978 1.1002 1.0662 0.0036 0.0066 0.0241 0.0434 0.0359 0.0597 0.1045 0.0390 0.2089 0.0616 0.1609 0.2037 0.3347 0.2639 0.5811 0.6768 0.8604 0.8270 0.3310 0.7895 0.5072 0.4309 1.2355 1.2999 1.0446 1.6852 1.6141 1.6468 1.0507 1.8338 2.0039 0.8652 1.0811 2.5757 0.6488 5.3239 0.7894 0.7677 3.3661 2.9489 0.8989 1.3616 2.7449 0.8226 0.8390 0.8463 1.3108 0.8160 1.1553 2.1730 1.5830 1.2774 1.5524 1.0972 1.3846 1.3718 2.2255 3.7546 8.8347 6.2469 8.8191 3.2264 3.3389 3.4013 14.9343 13.0228 11.1493 10.4780 12.6345 11.7613 6.3184 6.3931 6.4174 6.4060 6.4617 6.5171 6.5347 7.6083 1.5300 1.6523 5.9663 0.1649 0.6270 1.9216 4.1152 37.3942 3.5259 24.7972 1.9025 21.7750 8.6527 43.8508 9.1097 33.2707 35.6426 20.4069 1.6184 22.9365 0.7617 0.1324 9.9298 7.3262 54.4199 126.0613 3.7978 11.9306 14.4347 0.4463 6.9503 60.3191 15.1808 5.4860 19.6976 80.4864 10.2475 23.7450 20.4800 47.1449 9.7149 34.8394 60.2621 4.1466 1.9005 0.0075 0.2003 49.1193 64.9836 1.0557 1.0786 16.7725 1.7228 6.6810 0.5179 24.9798 147.5183 508.8373 2.2117 4.5102 5.2898 0.7725 5.8312 7.9895 1.7681 258.5651 7.3492 1.9329 1.1431 4.7302 3.1455 2.8327 10.0275 8.5697 0.6245 2.6829 24.4840 54.1564 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.11 0.01 -0.01 0.18 0.15 0.38 0.01 -0.08 -0.16 0.28 -0.04 -0.14 -0.34 0.00 -0.01 0.01 0.00 -0.01 0.07 -0.01 0.00 -0.05 0.00 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