Gaussian 09 GINC-KIMIK2131 CBGUSER 000036956 EM64L-G09RevD.01 4-May-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 286.1505191999999 0 1 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,2,3,4,5,6,7,9,8,1/E:(8,9)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26SFFFFFFOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s8;s10;s9s11;s2s3s4s10;s5s6s7s10;s1s12;s15;s16;s1s17;s11;s11;s12;s8;s16;s9;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15155.inp" -scrdir="/scratch/" chk=000036956.chk nprocshared=8 mem=31GB #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 000036956 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 32 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 1 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 (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 1 1 2 3 4 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 15 16 16 17 17 18 15 18 13 13 13 14 14 14 10 22 12 24 11 13 14 12 19 20 15 21 16 17 23 18 25 26 1.6974 1.7123 1.3517 1.3514 1.3522 1.3529 1.3516 1.3495 1.4273 0.9726 1.4329 0.9725 1.548 1.5309 1.5275 1.5424 1.0994 1.099 1.5101 1.0938 1.3587 1.4248 1.0823 1.3776 1.0822 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 10 12 8 8 8 11 11 13 10 10 10 12 12 19 9 9 9 11 11 15 2 2 2 3 3 4 5 5 5 6 6 7 1 1 12 15 15 17 16 16 18 1 1 17 1 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 22 24 11 13 14 13 14 14 12 19 20 19 20 20 11 15 21 15 21 21 3 4 10 4 10 10 6 7 10 7 10 10 12 16 16 17 23 23 18 25 25 17 26 26 90.9002 107.9443 108.2572 109.2447 107.1989 108.3007 108.9176 112.8298 110.1889 117.8787 108.7835 109.0313 107.9756 107.4858 104.9279 108.3906 106.9856 104.881 115.2565 109.469 111.2727 107.51 107.2711 111.5234 107.4926 111.4893 111.3298 107.4102 106.8475 111.2008 107.6035 111.3227 112.2018 118.5761 113.9623 127.4616 111.0379 124.6739 124.2882 112.0593 124.5794 123.3613 112.0402 120.3451 127.6147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 22 22 22 24 24 24 8 8 8 13 13 13 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 11 11 11 13 13 13 10 10 10 19 19 19 20 20 20 9 9 11 11 21 21 1 1 12 12 15 15 23 23 16 16 25 25 1 1 1 1 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 18 18 10 10 10 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 16 17 26 11 13 14 11 15 21 12 19 20 12 19 20 12 19 20 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 9 15 21 9 15 21 9 15 21 1 16 1 16 1 16 17 23 17 23 18 25 18 25 1 26 1 26 -179.9748 -0.0084 0.0071 -179.9962 -60.4552 57.4191 176.2933 -54.3272 70.5416 -171.1845 -63.2056 60.0713 173.9714 -179.9956 -56.7187 57.1814 57.3134 -179.4096 -65.5095 -58.0897 62.0993 -177.8661 59.9974 -179.8136 -59.7789 -175.7376 -55.5486 64.486 -178.9422 61.3271 -59.3339 60.0003 -59.7304 179.6086 -61.9774 178.2919 57.6309 -176.326 63.8562 -62.4612 59.9912 -59.8266 173.856 -52.7241 -172.5419 61.1407 114.3452 -65.6162 -125.0672 54.9714 0.3234 -179.638 0.0074 -179.9433 179.9703 0.0196 -0.0019 179.997 179.949 -0.0521 -0.0043 179.9993 179.9968 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 156 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 26 26 26 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= 8256 NPrTT= 42596 LenC2= 7407 LenP2D= 24298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.45D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00342 0.00420 0.00462 0.00567 0.00745 0.01183 0.01495 0.01996 0.02133 0.02223 0.02236 0.02404 0.03827 0.04634 0.04774 0.05369 0.05754 0.06501 0.07337 0.07724 0.08392 0.08446 0.08761 0.09001 0.09116 0.12978 0.14262 0.15999 0.16015 0.16088 0.16866 0.17792 0.18102 0.18268 0.21483 0.22059 0.22667 0.24073 0.24558 0.24996 0.25087 0.25313 0.25869 0.27191 0.27355 0.28391 0.28501 0.30487 0.31895 0.33315 0.33704 0.33865 0.34230 0.34804 0.35734 0.35834 0.35931 0.37971 0.40366 0.42510 0.45271 0.47231 0.48463 0.48762 0.52589 0.52995 0.53711 0.54210 0.54766 0.54782 0.55331 RFO step: Lambda=-4.21668139D-07. 1 2 3 0.00109220 0.00000199 0.00000000 0.00000197 0.00000021 0.00000021 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 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 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 3.42004 3.38003 2.68402 2.63722 2.67146 2.67314 2.67217 2.63606 2.73301 1.88852 2.80096 1.87564 2.95474 2.96352 2.95087 2.93445 2.08670 2.08393 2.86060 2.08221 2.64260 2.72449 2.06690 2.61855 2.06353 2.05736 1.57945 1.91508 1.89906 2.02227 1.86802 1.82828 1.88646 1.92422 1.93365 2.01733 1.90543 1.90627 1.90536 1.86465 1.85809 1.89392 1.94027 1.79760 1.97944 1.91230 1.93130 1.86895 1.85376 1.89686 1.87578 1.99206 1.96900 1.85958 1.87567 1.95054 1.86877 1.92079 1.98253 2.08437 1.92642 2.26755 1.98849 2.15790 2.13679 1.97619 2.15551 2.15144 1.95417 2.07888 2.25004 -3.05377 -0.00755 0.00383 -3.12479 -0.31057 1.79467 -2.43461 -1.40305 0.78532 2.85402 -0.54885 1.60660 -2.65137 -2.64412 -0.48867 1.53655 1.52320 -2.60453 -0.57932 -1.02935 1.05505 -3.08039 1.16023 -3.03855 -0.89081 -3.01295 -0.92855 1.21920 -2.99631 1.22440 -0.87050 1.09976 -0.96272 -3.05761 -0.98774 -3.05021 1.13808 -2.88269 1.23530 -0.93214 1.24500 -0.92019 -3.08763 -0.75772 -2.92291 1.19283 1.37189 -1.65303 -2.77154 0.48673 -0.61446 2.64381 0.00956 -3.13516 3.04278 -0.10194 -0.00691 3.12579 3.13777 -0.01272 0.00081 3.12783 -3.13191 -0.00489 0.00002 0.00001 0.00016 -0.00027 -0.00007 0.00000 -0.00015 -0.00009 -0.00002 0.00008 -0.00004 0.00001 0.00008 -0.00005 0.00005 -0.00004 0.00006 0.00003 -0.00006 0.00000 -0.00002 0.00008 0.00004 0.00001 0.00002 0.00001 0.00001 0.00005 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00008 -0.00004 -0.00004 -0.00002 0.00000 0.00003 0.00001 0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00007 -0.00001 -0.00002 0.00007 -0.00011 0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00029 0.00020 0.00020 -0.00036 -0.00010 0.00005 -0.00016 -0.00021 -0.00015 0.00006 0.00001 -0.00005 0.00017 -0.00003 -0.00018 -0.00018 -0.00005 0.00005 0.00001 0.00002 -0.00021 -0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00013 0.00020 -0.00013 -0.00003 0.00006 0.00004 -0.00004 -0.00022 0.00022 -0.00016 -0.00012 0.00022 0.00011 -0.00011 0.00009 -0.00005 -0.00019 0.00018 -0.00001 -0.00007 0.00015 -0.00018 0.00001 -0.00008 0.00008 0.00011 0.00005 -0.00003 -0.00001 0.00001 0.00013 -0.00004 -0.00004 -0.00018 0.00007 0.00007 0.00000 0.00006 -0.00006 0.00007 -0.00011 0.00004 -0.00001 -0.00035 0.00036 0.00031 0.00000 0.00005 0.00007 -0.00015 -0.00017 0.00013 0.00133 0.00115 0.00134 0.00083 0.00075 0.00091 0.00080 0.00072 0.00089 0.00069 0.00061 0.00077 -0.00057 -0.00079 -0.00056 -0.00060 -0.00082 -0.00059 -0.00077 -0.00098 -0.00075 -0.00065 -0.00059 -0.00069 -0.00051 -0.00044 -0.00054 -0.00046 -0.00039 -0.00049 -0.00085 -0.00056 -0.00070 -0.00065 -0.00036 -0.00050 -0.00076 -0.00047 -0.00061 0.00089 0.00128 0.00067 0.00106 0.00069 0.00108 -0.00004 -0.00017 -0.00042 -0.00054 0.00008 -0.00006 0.00020 0.00006 -0.00008 -0.00012 0.00006 0.00002 0.00000 0.00008 0.00016 -0.00029 -0.00005 0.00002 -0.00014 -0.00010 -0.00005 0.00009 -0.00009 0.00005 0.00026 -0.00015 0.00017 0.00004 0.00015 0.00002 -0.00009 -0.00003 -0.00001 0.00018 0.00008 -0.00003 0.00004 0.00002 0.00007 0.00028 0.00012 0.00011 -0.00010 0.00003 -0.00002 0.00010 -0.00015 0.00029 -0.00021 -0.00039 -0.00008 0.00021 0.00019 0.00033 0.00019 -0.00048 -0.00007 0.00009 -0.00009 0.00035 -0.00009 -0.00004 0.00024 -0.00034 -0.00008 -0.00006 -0.00012 0.00009 0.00012 0.00008 -0.00011 -0.00006 -0.00009 0.00008 0.00010 -0.00010 0.00000 -0.00008 0.00002 0.00007 0.00000 0.00000 0.00000 0.00099 0.00043 -0.00087 -0.00045 0.00050 0.00048 0.00028 0.00371 0.00399 0.00370 -0.00056 -0.00062 -0.00074 -0.00049 -0.00056 -0.00067 -0.00037 -0.00043 -0.00054 -0.00125 -0.00105 -0.00107 -0.00118 -0.00099 -0.00100 -0.00116 -0.00096 -0.00097 -0.00020 -0.00024 -0.00038 -0.00042 -0.00046 -0.00059 -0.00037 -0.00041 -0.00054 0.00033 -0.00011 -0.00001 0.00047 0.00002 0.00012 0.00018 -0.00027 -0.00017 -0.00114 -0.00044 -0.00061 0.00009 -0.00062 0.00009 0.00009 -0.00074 -0.00056 -0.00139 -0.00078 0.00000 0.00005 0.00082 0.00109 0.00062 0.00032 -0.00015 0.00028 0.00028 0.00037 -0.00065 -0.00015 0.00007 -0.00030 -0.00030 -0.00020 0.00014 -0.00007 0.00000 0.00043 -0.00018 -0.00001 -0.00014 0.00011 0.00006 -0.00008 -0.00001 -0.00022 0.00016 0.00008 -0.00007 0.00005 0.00002 -0.00006 0.00048 -0.00001 0.00008 -0.00004 0.00007 -0.00006 -0.00012 0.00008 0.00012 -0.00034 -0.00017 0.00003 0.00011 0.00028 0.00027 0.00000 -0.00029 -0.00007 0.00002 0.00006 0.00017 -0.00008 -0.00013 0.00032 -0.00023 -0.00003 -0.00009 -0.00013 0.00010 0.00024 0.00003 -0.00015 -0.00023 -0.00001 0.00016 0.00010 -0.00004 -0.00006 -0.00001 -0.00009 0.00011 -0.00001 -0.00035 0.00036 0.00131 0.00043 -0.00083 -0.00037 0.00035 0.00030 0.00041 0.00503 0.00514 0.00504 0.00027 0.00012 0.00018 0.00031 0.00016 0.00021 0.00032 0.00018 0.00023 -0.00182 -0.00185 -0.00162 -0.00178 -0.00181 -0.00159 -0.00192 -0.00195 -0.00172 -0.00086 -0.00083 -0.00106 -0.00092 -0.00090 -0.00113 -0.00083 -0.00080 -0.00103 -0.00052 -0.00067 -0.00071 -0.00019 -0.00034 -0.00038 -0.00058 -0.00073 -0.00078 -0.00025 0.00084 0.00005 0.00114 0.00007 0.00116 0.00005 -0.00091 -0.00098 -0.00193 -0.00070 -0.00007 0.00025 0.00088 0.00101 0.00050 0.00039 -0.00013 3.42032 3.38031 2.68439 2.63657 2.67132 2.67321 2.67187 2.63576 2.73281 1.88866 2.80089 1.87564 2.95518 2.96334 2.95086 2.93431 2.08681 2.08399 2.86052 2.08219 2.64238 2.72465 2.06698 2.61848 2.06358 2.05738 1.57939 1.91556 1.89905 2.02235 1.86799 1.82835 1.88641 1.92410 1.93373 2.01745 1.90509 1.90610 1.90539 1.86475 1.85837 1.89420 1.94027 1.79731 1.97937 1.91232 1.93136 1.86912 1.85368 1.89673 1.87609 1.99182 1.96897 1.85949 1.87553 1.95065 1.86901 1.92083 1.98238 2.08413 1.92641 2.26770 1.98859 2.15786 2.13673 1.97618 2.15542 2.15155 1.95416 2.07853 2.25040 -3.05246 -0.00712 0.00300 -3.12517 -0.31021 1.79497 -2.43420 -1.39801 0.79046 2.85906 -0.54859 1.60672 -2.65120 -2.64381 -0.48850 1.53676 1.52352 -2.60436 -0.57909 -1.03118 1.05320 -3.08202 1.15845 -3.04036 -0.89239 -3.01487 -0.93050 1.21748 -2.99717 1.22357 -0.87156 1.09883 -0.96361 -3.05874 -0.98856 -3.05101 1.13704 -2.88321 1.23463 -0.93285 1.24482 -0.92053 -3.08801 -0.75830 -2.92365 1.19206 1.37164 -1.65219 -2.77149 0.48787 -0.61438 2.64497 0.00961 -3.13607 3.04180 -0.10387 -0.00760 3.12572 3.13802 -0.01184 0.00182 3.12833 -3.13152 -0.00502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000041 0.005967 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.634623e-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 1 1 2 3 4 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 15 16 16 17 17 18 15 18 13 13 13 14 14 14 10 22 12 24 11 13 14 12 19 20 15 21 16 17 23 18 25 26 1.8098 1.7886 1.4203 1.3956 1.4137 1.4146 1.4141 1.3949 1.4462 0.9994 1.4822 0.9925 1.5636 1.5682 1.5615 1.5528 1.1042 1.1028 1.5138 1.1019 1.3984 1.4417 1.0938 1.3857 1.092 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 10 12 8 8 8 11 11 13 10 10 10 12 12 19 9 9 9 11 11 15 2 2 2 3 3 4 5 5 5 6 6 7 1 1 12 15 15 17 16 16 18 1 1 17 1 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 22 24 11 13 14 13 14 14 12 19 20 19 20 20 11 15 21 15 21 21 3 4 10 4 10 10 6 7 10 7 10 10 12 16 16 17 23 23 18 25 25 17 26 26 90.4961 109.7262 108.8079 115.8674 107.0299 104.7529 108.0863 110.2498 110.7902 115.5845 109.1731 109.2215 109.1692 106.8364 106.4607 108.5139 111.1693 102.995 113.4136 109.5669 110.6554 107.0832 106.2125 108.6821 107.474 114.1365 112.8156 106.5459 107.4677 111.7579 107.0725 110.0534 113.5905 119.4254 110.3759 129.9209 113.9322 123.6387 122.4288 113.2275 123.5018 123.2686 111.9658 119.1111 128.9181 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 15 15 22 22 22 24 24 24 8 8 8 13 13 13 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 11 11 11 13 13 13 10 10 10 19 19 19 20 20 20 9 9 11 11 21 21 1 1 12 12 15 15 23 23 16 16 25 1 1 1 1 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 15 15 18 18 10 10 10 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 16 17 26 11 13 14 11 15 21 12 19 20 12 19 20 12 19 20 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 9 15 21 9 15 21 9 15 21 1 16 1 16 1 16 17 23 17 23 18 25 18 25 1 26 1 -174.9679 -0.4328 0.2192 -179.0373 -17.7941 102.8269 -139.4927 -80.3887 44.9955 163.5235 -31.447 92.0513 -151.9124 -151.4968 -27.9985 88.0378 87.2729 -149.2287 -33.1925 -58.9777 60.4496 -176.4935 66.4763 -174.0963 -51.0394 -172.6292 -53.2019 69.855 -171.6761 70.1527 -49.8759 63.0115 -55.1597 -175.1883 -56.5932 -174.7644 65.207 -165.1661 70.7774 -53.4076 71.3335 -52.7229 -176.908 -43.4142 -167.4706 68.3443 78.6035 -94.7116 -158.7974 27.8875 -35.2058 151.4791 0.5475 -179.6316 174.3383 -5.8407 -0.3956 179.0945 179.781 -0.7289 0.0464 179.2115 -179.4451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.1505191999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,2,3,4,5,6,7,9,8,1/E:(8,9)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26SFFFFFFOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s8;s10;s9s11;s2s3s4s10;s5s6s7s10;s1s12;s15;s16;s1s17;s11;s11;s12;s8;s16;s9;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.105343 0.000000 6.327159 2.180083 0.000000 6.455269 2.177339 2.180210 0.000000 5.190967 4.169272 3.352026 2.663619 0.000000 3.257881 4.755991 4.098887 4.175787 2.179779 0.000000 5.062497 4.109087 2.542793 3.430576 2.170228 2.179711 0.000000 3.724891 2.761295 2.797965 3.585398 3.594667 2.805576 2.801570 0.000000 3.646226 5.093931 6.123999 5.050441 4.589414 4.135785 5.739538 4.377403 0.000000 4.187352 2.385210 2.384507 2.382848 2.378756 2.379392 2.390051 1.427334 3.850104 0.000000 3.929153 2.877201 3.714616 2.871878 2.945789 2.944824 3.757793 2.426922 2.413827 1.547961 0.000000 2.759305 4.331708 5.018741 4.326501 3.604044 2.823421 4.416142 3.086083 1.432869 2.647257 1.542384 0.000000 5.683726 1.351715 1.351437 1.352175 2.903494 3.708794 2.878663 2.381848 4.908011 1.530909 2.505289 3.943744 0.000000 4.270257 3.708787 2.848776 2.930587 1.352930 1.351575 1.349502 2.395794 4.426759 1.527520 2.562101 3.155612 2.508207 0.000000 1.697418 4.819553 5.519734 5.340537 4.676440 3.293689 4.876307 2.979497 2.365949 3.249896 2.578158 1.510096 4.619783 3.853548 0.000000 2.569137 4.828597 5.878984 5.852857 5.707778 4.447437 5.702131 3.275095 3.067744 3.861872 3.217043 2.573359 4.990190 4.801056 1.358663 0.000000 2.569072 5.905904 6.748053 7.045075 6.713624 5.126116 6.374952 3.995209 4.307745 4.886098 4.510232 3.764251 6.053041 5.661930 2.294739 1.424785 0.000000 1.712299 6.561556 7.018372 7.404062 6.573439 4.686197 6.137820 4.228807 4.611627 5.090255 4.874845 3.900879 6.437392 5.500310 2.429923 2.324247 1.377605 0.000000 4.390213 2.511735 3.961537 3.172607 3.934464 3.940367 4.549756 2.669846 2.639390 2.168141 1.099406 2.152736 2.697809 3.495599 2.811360 2.967409 4.328586 4.993469 0.000000 4.771599 3.186363 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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 -88.12532 -24.34865 -24.33593 -24.33342 -24.33272 -24.33103 -24.32522 -18.81386 -18.77778 -10.18218 -10.18156 -10.04324 -9.98526 -9.94843 -9.93486 -9.92658 -9.91562 -9.91527 -7.73113 -5.75245 -5.74716 -5.74295 -1.26707 -1.25710 -1.17491 -1.16667 -1.16390 -1.15809 -1.01330 -0.96985 -0.84522 -0.79757 -0.72652 -0.69593 -0.68241 -0.67658 -0.62840 -0.61237 -0.58713 -0.57633 -0.56573 -0.55812 -0.55101 -0.52990 -0.52647 -0.51273 -0.48806 -0.47333 -0.45491 -0.44330 -0.43898 -0.42714 -0.42498 -0.42263 -0.41423 -0.40361 -0.39580 -0.39366 -0.38756 -0.38492 -0.37978 -0.37850 -0.37028 -0.36835 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74102 1.22738 0.97725 1.00710 1.09881 0.82539 1.79868 1.80062 1.79925 0.20991 0.20920 0.20987 0.71479 0.74599 0.72178 0.51312 0.47445 0.54144 1.13096 0.86126 1.02917 0.89642 1.40350 1.12919 1.40827 0.48217 0.30154 0.49038 1.13098 0.86123 1.03223 0.89571 1.31713 1.39206 1.22672 0.41565 0.46844 0.36456 1.13097 0.86124 1.03036 0.89702 1.31028 1.41380 1.21429 0.41402 0.48826 0.36102 1.13097 0.86124 1.03055 0.89872 1.31502 1.40636 1.21657 0.42524 0.47934 0.35924 1.13097 0.86123 1.02995 0.90133 1.21543 1.31263 1.41038 0.35596 0.41726 0.48894 1.13098 0.86123 1.03208 0.89768 1.32643 1.38381 1.22609 0.43003 0.45595 0.36093 1.13228 0.85942 0.94333 0.92216 1.24895 1.09150 1.12452 0.43578 0.27725 0.34782 1.13232 0.85945 0.94655 0.90878 1.31304 1.02553 1.11863 0.49389 0.21524 0.37640 1.17431 0.81391 0.74285 0.52529 0.85473 0.88599 0.83458 -0.00302 0.15629 0.02508 1.17424 0.81411 0.72164 0.64754 0.89004 0.90667 0.89334 0.14450 0.18457 0.17675 1.17436 0.81397 0.73654 0.59908 0.85826 0.94214 0.77834 0.00929 0.26151 0.01973 1.17463 0.81380 0.82013 0.21159 0.86585 0.78303 0.72682 0.08277 0.09518 0.08741 1.17462 0.81383 0.82031 0.20986 0.73629 0.91343 0.72587 0.08967 0.09307 0.07285 1.17428 0.81395 0.75212 0.54786 0.88022 0.88257 0.88510 0.09706 -0.09932 0.11532 1.17428 0.81411 0.74506 0.51165 0.87137 0.93001 0.86079 0.17258 0.12625 0.16731 1.17438 0.81420 0.75837 0.44597 0.85823 0.91422 0.85471 0.14651 0.02933 0.16636 1.17432 0.81419 0.75958 0.60705 0.87939 0.90746 0.86945 0.22904 0.08390 0.22899 0.51415 0.25431 0.50830 0.19876 0.52061 0.18721 0.48872 0.13920 0.51873 0.22358 0.49966 0.16580 0.51610 0.23189 0.51063 0.21627 -1.8791 3.4509 0.4331 3.9531 -113.6450 -102.9913 -115.4870 -2.1356 -8.7213 -0.7609 -2.9373 7.7165 -4.7792 -2.1356 -8.7213 -0.7609 57.1953 30.0067 19.7110 8.9588 3.4765 32.6605 29.0181 15.2969 -4.2070 5.2254 -3594.6887 -984.0373 -908.1528 -50.6525 -116.8240 -100.3935 1.6827 -23.2628 1.6058 -736.2964 -730.7537 -270.2002 -10.0824 9.5109 -28.5207 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 0 286.1505191999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,2,3,4,5,6,7,9,8,1/E:(8,9)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26SFFFFFFOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s8;s10;s9s11;s2s3s4s10;s5s6s7s10;s1s12;s15;s16;s1s17;s11;s11;s12;s8;s16;s9;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.756194 0.000000 6.867355 2.264826 0.000000 6.861084 2.266495 2.265140 0.000000 6.604921 4.302109 3.379059 2.803840 0.000000 4.970155 4.867586 4.311724 4.341212 2.267118 0.000000 6.326176 4.294634 2.778192 3.776020 2.265276 2.259113 0.000000 4.101743 2.791296 2.891919 3.695773 3.652556 2.879184 2.734289 0.000000 3.488126 5.141334 6.258338 5.160585 4.836708 4.064346 5.812092 4.419550 0.000000 4.738421 2.429732 2.489331 2.485388 2.465155 2.439713 2.475421 1.446245 3.883232 0.000000 4.221834 2.952316 3.805757 2.870708 3.005035 2.895777 3.821547 2.551393 2.463726 1.563583 0.000000 2.873808 4.108263 5.070478 4.418022 4.091942 3.089926 4.603595 2.958772 1.482205 2.636880 1.552843 0.000000 5.960692 1.420322 1.395557 1.413677 2.955924 3.816864 3.061874 2.424759 4.986180 1.568229 2.535076 3.906096 0.000000 5.542307 3.805350 2.962913 3.106659 1.414567 1.414050 1.394943 2.383316 4.500157 1.561531 2.563846 3.407529 2.576071 0.000000 1.809805 4.112227 5.412531 5.138116 5.269683 4.128959 5.297250 2.969725 2.471626 3.261146 2.563383 1.513765 4.343218 4.343249 0.000000 2.644484 3.582770 5.301981 5.107647 5.918066 5.134988 5.853807 3.252039 3.462019 3.638919 3.106326 2.638923 4.263110 5.017650 1.398404 0.000000 2.640733 4.682983 6.376072 6.444736 7.247370 6.251769 6.920344 4.212402 4.572969 4.903252 4.517997 3.854784 5.495519 6.231817 2.381146 1.441738 0.000000 1.788635 5.742621 7.177359 7.329983 7.666518 6.292020 7.226957 4.638241 4.675316 5.454545 5.059316 4.029304 6.336048 6.562701 2.555516 2.361036 1.385676 0.000000 4.553885 2.469316 3.911528 2.706342 3.758923 3.976377 4.609261 3.068851 2.796118 2.190481 1.104233 2.180992 2.527343 3.456077 2.756351 2.820387 4.255034 5.051734 0.000000 5.010497 3.683975 4.219260 2.869392 2.528788 2.858937 3.972511 3.422011 2.534449 2.190027 1.102767 2.149276 3.004204 2.600763 3.467830 4.125506 5.539097 6.015538 1.767913 0.000000 2.947005 4.781710 5.315051 4.900815 3.913014 2.384037 4.240423 3.027081 2.036053 2.840065 2.184369 1.101856 4.329018 3.125637 2.163862 3.463445 4.514468 4.417258 3.089833 2.531101 0.000000 3.271078 2.914751 3.649448 4.174944 4.377937 3.433612 3.701957 0.999360 4.002779 2.016435 2.534524 2.558494 2.964792 3.175367 2.136292 2.319701 3.223823 3.663779 2.882146 3.564202 2.821735 0.000000 3.706412 2.764828 4.755243 4.384608 5.674685 5.323963 5.775585 3.304676 3.757067 3.419838 2.911697 2.988074 3.660295 4.932373 2.201456 1.093758 2.228488 3.384407 2.289910 3.902686 3.940334 2.557678 0.000000 3.660087 5.081916 6.514788 5.301905 5.464231 4.898489 6.454285 4.803873 0.992546 4.293626 2.803083 2.032404 5.176345 5.152300 2.552790 3.188026 4.246149 4.513306 2.739493 2.997157 2.858748 4.264593 3.379184 0.000000 3.695448 4.926073 6.743231 6.887033 8.004748 7.172689 7.622997 4.893252 5.514396 5.600611 5.302149 4.828628 5.944584 7.012520 3.407560 2.238073 1.091973 2.184626 4.878216 6.336853 5.547093 3.955440 2.631053 5.080240 0.000000 2.505840 6.728281 8.119459 8.387582 8.678874 7.193636 8.112529 5.556195 5.637789 6.472740 6.134478 5.056566 7.351615 7.528864 3.615184 3.417201 2.236247 1.088706 6.139291 7.082158 5.350467 4.609475 4.396611 5.473057 2.669446 0.000000 0.5979393 0.2476268 0.2201982 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= 198 198 199 199 199 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 42596 LenC2= 7302 LenP2D= 23869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.76D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1493.59614346106 -1493.60242953885 -0.006286077787 -1494.00687086479 -0.404441325946 -1494.02001530497 -0.013144440176 -1494.02974376547 -0.009728460504 -1494.03015740678 -0.000413641310 -1494.03018665318 -0.000029246393 -1494.03019532555 -0.000008672375 -1494.03016030953 0.000035016020 -1494.03016023104 0.000000078491 -1494.03016064181 -0.000000410769 -1494.03016085171 -0.000000209903 -1494.03016087236 -0.000000020650 -1494.03016087328 -0.000000000915 -1494.03016087343 -0.000000000153 -1494.03016087346 -0.000000000032 -1494.03016087 16 1.490093484563e+03 -6.977290392619e+03 2.271495120802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 4160749568 MDV= 3941978758 LenX= 3941978758 LenY= 3941936701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.39282390e-01 1.35769592e+00 1.70375582e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001844421 -0.053247131 -0.001609191 -0.016424453 0.050274146 0.008310428 0.025769825 -0.008286153 0.036680128 0.029885358 0.000033968 -0.041440648 0.025450984 -0.007287298 -0.043267642 -0.038187104 -0.026664948 -0.000989047 0.020504916 -0.016912244 0.037843282 -0.000364938 -0.022028272 0.019046347 0.001454481 -0.005437404 -0.031792593 -0.020145318 0.020582102 -0.011320785 0.007984779 -0.003528939 -0.009076280 -0.002013206 -0.001979284 0.014426874 -0.010927469 -0.030310954 -0.005226778 -0.006818150 0.026164317 0.010832586 0.046621491 0.003599279 -0.028827125 -0.007932593 0.017926474 0.008275634 -0.006795542 0.008530234 0.006328541 -0.026404368 0.007538724 0.025321809 -0.000284930 0.005745136 0.005463467 0.001126128 -0.002765526 -0.005466829 -0.001881490 -0.003559585 -0.001674705 -0.008457983 0.014661144 0.004414264 0.001815925 0.007498615 -0.001336222 -0.005298167 0.017087410 -0.001172022 -0.003596266 0.004343499 0.003388717 -0.003237486 -0.001977311 0.002867788 0.053247131 0.019052776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1494.07471247829 -1494.07474412433 -0.000031646040 -1494.07474391546 0.000000208873 -1494.07474451343 -0.000000597972 -1494.07474456644 -0.000000053012 -1494.07474458040 -0.000000013953 -1494.07474458082 -0.000000000423 -1494.07474458083 -0.000000000016 -1494.07474458088 -0.000000000046 -1494.07474458 9 1.488353221654e+03 -6.857732908137e+03 2.212915955929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 4160749568 MDV= 3941978758 LenX= 3941978758 LenY= 3941936701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -88.148857 -24.328618 -24.327436 -24.327040 -24.324879 -24.324407 -24.322655 -18.809338 -18.789054 -10.176212 -10.175157 -10.051435 -10.002010 -9.973895 -9.961621 -9.953674 -9.950266 -9.943572 -7.750302 -5.772103 -5.767211 -5.762217 -1.217504 -1.211773 -1.139833 -1.137126 -1.134682 -1.133483 -0.993385 -0.957379 -0.840028 -0.787047 -0.736058 -0.706616 -0.682678 -0.669799 -0.624343 -0.601361 -0.559785 -0.553515 -0.546099 -0.544690 -0.535390 -0.524980 -0.522324 -0.503090 -0.499230 -0.474893 -0.449717 -0.432150 -0.417804 -0.416476 -0.409155 -0.408693 -0.404844 -0.399301 -0.389253 -0.387496 -0.384284 -0.378499 -0.376141 -0.372814 -0.367694 -0.366488 -0.363362 -0.360671 -0.352759 -0.336559 -0.327157 -0.314026 -0.281271 -0.261899 -0.256043 -0.241151 -0.092615 -0.034649 -0.029803 -0.017916 -0.005585 0.016144 0.019496 0.024375 0.029176 0.031169 0.038935 0.070945 0.084479 0.089990 0.095009 0.106830 0.117815 0.120927 0.136569 0.145195 0.152592 0.173026 0.177357 0.189495 0.208677 0.226068 0.232130 0.244252 0.250030 0.266013 0.270189 0.281527 0.287868 0.306119 0.308690 0.315149 0.329491 0.336986 0.342902 0.361346 0.364699 0.370001 0.382307 0.398216 0.411250 0.419561 0.434216 0.438071 0.446485 0.482780 0.501170 0.511047 0.543562 0.554454 0.560479 0.577783 0.593913 0.628757 0.646371 0.664361 0.678626 0.696131 0.709544 0.734348 0.748763 0.756820 0.763600 0.800790 0.811440 0.820484 0.833562 0.852760 0.859919 0.876001 0.884443 0.896502 0.920466 0.938715 0.944606 0.956688 0.988174 0.994685 1.023822 1.036872 1.050044 1.063538 1.080674 1.082969 1.105830 1.115850 1.133069 1.160462 1.171187 1.188224 1.209976 1.213944 1.236122 1.301375 1.355467 1.419116 1.661097 1.739465 1.814525 1.827342 1.914007 1.943696 2.131968 2.136574 5.063129 5.088493 5.211333 7.391218 22.218059 22.332578 22.352704 22.464925 22.488826 22.560586 22.601016 22.639700 22.689110 41.481413 41.531982 52.888378 52.904832 52.949533 52.952528 53.017299 53.034490 191.649034 121.095926 37.166609 37.166494 37.166144 37.166517 37.166439 37.166076 29.116313 29.118063 15.964574 15.964770 15.958642 15.959463 15.954663 15.955476 15.955064 15.954757 15.956129 18.392169 17.454247 17.460575 17.469973 3.253960 3.319060 3.850037 3.857712 3.881589 3.886720 2.496172 2.496789 1.713755 1.906995 1.765444 2.021131 1.778015 2.776289 2.088739 2.310503 2.078666 2.417236 1.700798 2.377563 2.782976 2.416752 1.993216 2.183670 1.445382 1.577878 1.740370 1.605125 2.876936 2.444267 2.399918 3.080690 2.735351 2.381908 1.650709 2.949759 2.895465 2.961570 3.090566 3.249746 3.352149 2.198543 2.101628 3.312420 2.032009 1.950795 2.148385 2.059207 2.436336 1.744576 2.003983 1.668068 1.738685 2.790570 2.046501 1.606328 3.127526 2.600039 3.541282 3.246718 2.911309 2.372677 3.598790 2.161415 2.007396 1.627265 1.736187 1.669381 1.601759 2.172030 1.952562 1.961799 1.546611 1.883215 2.707221 2.096510 2.120048 1.182836 1.752486 1.822154 1.903488 1.537760 1.506832 1.580689 1.916229 1.933686 1.566087 1.791654 1.734621 1.522800 1.989257 1.871601 1.947969 1.964941 2.195828 2.070629 2.331295 1.803735 2.071820 2.003140 2.678934 2.219379 2.074149 2.239967 2.522775 2.470805 2.504866 2.293998 2.630157 2.702445 2.486934 2.344212 2.680522 2.888475 2.978016 2.713857 2.949273 2.939916 2.903528 3.032513 3.282103 2.982318 3.064456 2.954131 3.061543 3.089440 2.984975 3.191126 3.111990 3.145204 3.218829 3.102316 3.298401 3.163967 3.065912 3.299565 3.352283 3.224406 3.085224 3.173874 3.207258 2.920883 3.226583 3.421165 3.286322 3.375990 3.333860 3.354934 2.985800 3.086538 2.900041 3.250554 5.030717 5.295406 6.303338 6.187024 6.468256 6.410189 6.461460 6.493733 13.837906 13.890063 13.871030 29.783133 57.395077 57.397263 57.396219 57.410407 57.400615 57.404266 57.397601 57.381748 57.385631 105.848470 105.843213 135.439976 135.438872 135.432256 135.431581 135.435081 135.431906 495.260603 1.488353221654D+03 PT2545.100S Thu May 4 18:32:01 2017 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 S F F F F F F O O C C C C C C C C C H H H H H H H H 0.383979 -0.132866 -0.104703 -0.121268 -0.123258 -0.124075 -0.105202 -0.383015 -0.389836 -0.010005 -0.553401 -0.193205 0.338800 0.350194 -0.049173 -0.373408 -0.162276 -0.553367 0.231543 0.292942 0.292177 0.372078 0.257692 0.334541 0.252011 0.273100 0.00000 -24.32441 -24.32266 -18.80934 -18.78905 -10.17621 -10.17516 -10.05144 -10.00201 -9.97390 -9.96162 -9.95367 -9.95027 -9.94357 -7.75030 -5.77210 -5.76721 -5.76222 -1.21750 -1.21177 -1.13983 -1.13713 -1.13468 -1.13348 -0.99339 -0.95738 -0.84003 -0.78705 -0.73606 -0.70662 -0.68268 -0.66980 -0.62434 -0.60136 -0.55979 -0.55352 -0.54610 -0.54469 -0.53539 -0.52498 -0.52232 -0.50309 -0.49923 -0.47489 -0.44972 -0.43215 -0.41780 -0.41648 -0.40915 -0.40869 -0.40484 -0.39930 -0.38925 -0.38750 -0.38428 -0.37850 -0.37614 -0.37281 -0.36769 -0.36649 -0.36336 -0.36067 -0.35276 -0.33656 -0.32716 -0.31403 -0.28127 -0.26190 -0.25604 -0.24115 -0.09262 -0.03465 -0.02980 -0.01792 -0.00559 0.01614 0.01950 0.02438 0.02918 0.03117 0.03893 0.07095 0.08448 0.08999 0.09501 0.10683 0.11782 0.12093 0.13657 0.14519 0.15259 0.17303 0.17736 0.18950 0.20868 0.22607 0.23213 0.24425 0.25003 0.26601 0.27019 0.28153 0.28787 0.30612 0.30869 0.31515 0.32949 0.33699 0.34290 0.36135 0.36470 0.37000 0.38231 0.39822 0.41125 0.41956 0.43422 0.43807 0.44648 0.48278 0.50117 0.51105 0.54356 0.55445 0.56048 0.57778 0.59391 0.62876 0.64637 0.66436 0.67863 0.69613 0.70954 0.73435 0.74876 0.75682 0.76360 0.80079 0.81144 0.82048 0.83356 0.85276 0.85992 0.87600 0.88444 0.89650 0.92047 0.93872 0.94461 0.95669 0.98817 0.99468 1.02382 1.03687 1.05004 1.06354 1.08067 1.08297 1.10583 1.11585 1.13307 1.16046 1.17119 1.18822 1.20998 1.21394 1.23612 1.30137 1.35547 1.41912 1.66110 1.73946 1.81452 1.82734 1.91401 1.94370 2.13197 2.13657 5.06313 5.08849 5.21133 7.39122 22.21806 22.33258 22.35270 22.46493 22.48883 22.56059 22.60102 22.63970 22.68911 41.48141 41.53198 52.88838 52.90483 52.94953 52.95253 53.01730 53.03449 191.64903 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 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5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74108 1.22729 0.97838 1.00686 1.09946 0.85764 1.79481 1.79995 1.80023 0.21096 0.20983 0.21005 0.65858 0.72932 0.72860 0.43444 0.56876 0.61477 1.13103 0.86123 1.03081 0.91093 1.30058 1.23461 1.37374 0.44020 0.39772 0.48205 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0.86562 0.86676 0.08699 0.02634 0.21779 1.17438 0.81406 0.75017 0.53043 0.89166 0.89162 0.83357 0.14500 0.09850 0.14883 1.17441 0.81421 0.75809 0.46787 0.85852 0.90567 0.84749 0.04718 0.07744 0.18361 1.17445 0.81417 0.75971 0.64608 0.91720 0.84887 0.82421 0.20623 0.08418 0.21906 0.51154 0.23671 0.50464 0.19064 0.51198 0.20349 0.46625 0.14587 0.50964 0.19675 0.48618 0.17037 0.50943 0.23242 0.50570 0.22037 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 S F F F F F F O O C C C C C C C C C H H H H H H H H 0.328992 -0.162891 -0.120841 -0.145009 -0.151385 -0.152154 -0.120495 -0.396552 -0.408900 0.036197 -0.568372 -0.100439 0.380684 0.377183 -0.287178 -0.278203 -0.134498 -0.494162 0.251756 0.304722 0.284532 0.387881 0.293610 0.343447 0.258150 0.273929 0.00000 -2.03019275e+00 1.10299857e+00 4.44845507e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1602 2.8035 0.1131 5.8737 -106.0227 -110.3957 -115.3568 -4.2436 -8.8917 -2.3454 4.5690 0.1960 -4.7651 -4.2436 -8.8917 -2.3454 15.9163 -4.6310 16.1617 14.1751 1.7321 36.1521 19.6545 13.2041 0.5414 2.1603 -3762.2483 -1021.6791 -940.1994 29.1411 -102.0110 5.9556 -105.8639 35.0491 -148.8855 -837.6849 -777.8463 -304.2895 -34.6612 12.2694 -30.1583 0 -1494.0747446 7.011E-9 7.88E-5 3.3969535,0.1457498,-3.5427033,-3.1550144,-6.6107289,-1.7437421 C01 [X(C9H8F6O2S1)] -2.0301927 1.1029986 0.0444846 @ 0.000004884 -0.000018422 0.000014928 -0.000111233 0.000112013 0.000024941 -0.000212566 -0.000020868 -0.000171746 -0.000058229 -0.000016900 0.000061020 0.000012539 -0.000019372 0.000003270 0.000092555 0.000115466 0.000021331 -0.000040381 0.000049358 -0.000070214 0.000086509 -0.000014796 -0.000034359 -0.000004077 -0.000027719 0.000045243 0.000101300 0.000048195 0.000146962 -0.000134062 -0.000053786 -0.000059780 -0.000078503 0.000089691 -0.000063246 0.000333207 -0.000112051 0.000090241 -0.000062051 -0.000200462 0.000009837 0.000143730 -0.000008691 0.000030512 -0.000063167 -0.000008994 -0.000129100 -0.000043346 -0.000012328 0.000081321 -0.000007874 0.000003979 -0.000044344 -0.000001576 0.000058299 0.000048570 0.000047019 -0.000014169 -0.000003286 0.000001952 0.000005213 -0.000024485 -0.000083713 0.000001236 0.000014098 0.000070779 -0.000003584 0.000040246 0.000034406 0.000033441 -0.000017436 -0.000006507 0.000016555 0.000002202 -0.000021594 -0.000001304 -0.000016725 286.1505191999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,2,3,4,5,6,7,9,8,1/E:(8,9)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26SFFFFFFOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s8;s10;s9s11;s2s3s4s10;s5s6s7s10;s1s12;s15;s16;s1s17;s11;s11;s12;s8;s16;s9;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000036956 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H8F6O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1505191999999 0 1 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,2,3,4,5,6,7,9,8,1/E:(8,9)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26SFFFFFFOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s8;s10;s9s11;s2s3s4s10;s5s6s7s10;s1s12;s15;s16;s1s17;s11;s11;s12;s8;s16;s9;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6115.inp" -scrdir="/scratch/" chk=000036956-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036956 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 32 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 1 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 (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| 0.000355 0.000123 0.083488 0.032993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.898346e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1662.3889488756 204 476 204 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 26 26 26 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 0 286.1505191999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,2,3,4,5,6,7,9,8,1/E:(8,9)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26SFFFFFFOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s8;s10;s9s11;s2s3s4s10;s5s6s7s10;s1s12;s15;s16;s1s17;s11;s11;s12;s8;s16;s9;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.756194 0.000000 6.867356 2.264826 0.000000 6.861084 2.266495 2.265141 0.000000 6.604922 4.302109 3.379060 2.803841 0.000000 4.970155 4.867586 4.311724 4.341212 2.267119 0.000000 6.326176 4.294634 2.778192 3.776021 2.265276 2.259113 0.000000 4.101743 2.791297 2.891920 3.695774 3.652557 2.879183 2.734289 0.000000 3.488126 5.141334 6.258338 5.160584 4.836708 4.064346 5.812092 4.419550 0.000000 4.738421 2.429732 2.489332 2.485388 2.465155 2.439713 2.475421 1.446246 3.883232 0.000000 4.221834 2.952316 3.805758 2.870707 3.005036 2.895777 3.821547 2.551394 2.463726 1.563583 0.000000 2.873808 4.108263 5.070479 4.418022 4.091942 3.089926 4.603596 2.958773 1.482204 2.636880 1.552843 0.000000 5.960692 1.420322 1.395557 1.413677 2.955925 3.816864 3.061874 2.424759 4.986179 1.568229 2.535076 3.906095 0.000000 5.542307 3.805350 2.962914 3.106660 1.414567 1.414050 1.394943 2.383316 4.500157 1.561531 2.563846 3.407529 2.576071 0.000000 1.809806 4.112226 5.412532 5.138115 5.269683 4.128959 5.297250 2.969725 2.471625 3.261146 2.563382 1.513765 4.343218 4.343249 0.000000 2.644484 3.582771 5.301982 5.107647 5.918067 5.134988 5.853807 3.252040 3.462018 3.638919 3.106326 2.638923 4.263110 5.017651 1.398404 0.000000 2.640733 4.682983 6.376072 6.444736 7.247370 6.251768 6.920344 4.212401 4.572969 4.903252 4.517997 3.854785 5.495518 6.231817 2.381145 1.441738 0.000000 1.788635 5.742621 7.177359 7.329983 7.666518 6.292019 7.226957 4.638241 4.675315 5.454544 5.059316 4.029303 6.336048 6.562701 2.555516 2.361036 1.385677 0.000000 4.553885 2.469316 3.911528 2.706342 3.758923 3.976376 4.609261 3.068851 2.796118 2.190480 1.104232 2.180992 2.527342 3.456077 2.756351 2.820387 4.255034 5.051734 0.000000 5.010497 3.683975 4.219261 2.869392 2.528789 2.858937 3.972511 3.422012 2.534448 2.190027 1.102767 2.149276 3.004204 2.600763 3.467830 4.125505 5.539096 6.015537 1.767913 0.000000 2.947005 4.781710 5.315051 4.900814 3.913014 2.384036 4.240422 3.027081 2.036052 2.840065 2.184369 1.101856 4.329017 3.125637 2.163863 3.463446 4.514468 4.417258 3.089833 2.531101 0.000000 3.271078 2.914751 3.649448 4.174943 4.377937 3.433611 3.701957 0.999360 4.002779 2.016435 2.534524 2.558495 2.964792 3.175368 2.136293 2.319701 3.223823 3.663780 2.882145 3.564203 2.821736 0.000000 3.706412 2.764828 4.755243 4.384607 5.674686 5.323963 5.775585 3.304677 3.757068 3.419838 2.911697 2.988075 3.660294 4.932373 2.201456 1.093759 2.228488 3.384408 2.289910 3.902687 3.940335 2.557678 0.000000 3.660086 5.081916 6.514788 5.301905 5.464231 4.898488 6.454285 4.803873 0.992547 4.293626 2.803083 2.032404 5.176345 5.152300 2.552790 3.188026 4.246149 4.513305 2.739493 2.997156 2.858748 4.264594 3.379184 0.000000 3.695449 4.926073 6.743232 6.887032 8.004748 7.172688 7.622997 4.893252 5.514397 5.600611 5.302149 4.828628 5.944584 7.012520 3.407559 2.238072 1.091973 2.184627 4.878216 6.336853 5.547093 3.955440 2.631053 5.080240 0.000000 2.505840 6.728281 8.119459 8.387581 8.678874 7.193636 8.112529 5.556195 5.637788 6.472740 6.134478 5.056566 7.351614 7.528864 3.615184 3.417200 2.236247 1.088706 6.139290 7.082157 5.350467 4.609475 4.396612 5.473057 2.669446 0.000000 C9H8F6O2S 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 0 286.1505191999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,2,3,4,5,6,7,9,8,1/E:(8,9)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26SFFFFFFOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s8;s10;s9s11;s2s3s4s10;s5s6s7s10;s1s12;s15;s16;s1s17;s11;s11;s12;s8;s16;s9;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5979393 0.2476268 0.2201982 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= 8256 NPrTT= 42596 LenC2= 7302 LenP2D= 23869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.76D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 198 198 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1493.64138430929 -1493.57051876633 0.070865542961 -1494.04683745995 -0.476318693620 -1494.05806194966 -0.011224489704 -1494.07328813588 -0.015226186227 -1494.07434981928 -0.001061683394 -1494.07443052051 -0.000080701227 -1494.07444375605 -0.000013235547 -1494.07476128387 -0.000317527815 -1494.07476074076 0.000000543104 -1494.07476159278 -0.000000852012 -1494.07476170137 -0.000000108592 -1494.07476174132 -0.000000039951 -1494.07476174226 -0.000000000945 -1494.07476174232 -0.000000000057 -1494.07476174232 0.000000000002 -1494.07476174 16 1.488353206114e+03 -6.857732770957e+03 2.212915854225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939955. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.19D-14 1.23D-09 XBig12= 2.05D+02 8.13D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.19D-14 1.23D-09 XBig12= 6.95D+01 1.65D+00. 78 vectors produced by pass 2 Test12= 1.19D-14 1.23D-09 XBig12= 7.54D-01 7.48D-02. 78 vectors produced by pass 3 Test12= 1.19D-14 1.23D-09 XBig12= 7.14D-04 2.89D-03. 70 vectors produced by pass 4 Test12= 1.19D-14 1.23D-09 XBig12= 1.83D-07 3.28D-05. 12 vectors produced by pass 5 Test12= 1.19D-14 1.23D-09 XBig12= 2.44D-11 4.74D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.23D-09 XBig12= 4.09D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.138 5.799 117.516 -16.547 -2.202 97.769 231.883 7.437 245.634 -45.767 1.034 183.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1622.600S Thu May 4 18:39:23 2017 -88.14885 -24.32860 -24.32743 -24.32703 -24.32487 -24.32444 -24.32266 -18.80935 -18.78905 -10.17621 -10.17517 -10.05144 -10.00200 -9.97389 -9.96162 -9.95368 -9.95026 -9.94357 -7.75030 -5.77210 -5.76720 -5.76221 -1.21750 -1.21177 -1.13983 -1.13712 -1.13469 -1.13349 -0.99339 -0.95738 -0.84003 -0.78705 -0.73606 -0.70662 -0.68268 -0.66980 -0.62434 -0.60136 -0.55979 -0.55352 -0.54610 -0.54469 -0.53539 -0.52498 -0.52233 -0.50309 -0.49923 -0.47490 -0.44972 -0.43215 -0.41780 -0.41647 -0.40915 -0.40870 -0.40485 -0.39930 -0.38926 -0.38750 -0.38429 -0.37850 -0.37614 -0.37282 -0.36769 -0.36649 -0.36336 -0.36067 -0.35276 -0.33656 -0.32716 -0.31402 -0.28128 -0.26190 -0.25605 -0.24115 -0.09261 -0.03465 -0.02980 -0.01792 -0.00559 0.01615 0.01949 0.02438 0.02917 0.03117 0.03893 0.07094 0.08447 0.08998 0.09501 0.10683 0.11782 0.12093 0.13656 0.14520 0.15258 0.17302 0.17736 0.18950 0.20867 0.22605 0.23212 0.24425 0.25003 0.26602 0.27019 0.28152 0.28788 0.30614 0.30867 0.31513 0.32950 0.33701 0.34289 0.36135 0.36471 0.37003 0.38233 0.39823 0.41126 0.41957 0.43420 0.43810 0.44648 0.48274 0.50114 0.51111 0.54356 0.55443 0.56045 0.57778 0.59391 0.62876 0.64638 0.66436 0.67861 0.69612 0.70955 0.73435 0.74875 0.75682 0.76359 0.80076 0.81144 0.82049 0.83356 0.85276 0.85992 0.87600 0.88443 0.89650 0.92048 0.93873 0.94459 0.95669 0.98816 0.99464 1.02383 1.03686 1.05003 1.06356 1.08068 1.08302 1.10583 1.11584 1.13306 1.16047 1.17121 1.18823 1.20997 1.21393 1.23613 1.30139 1.35547 1.41911 1.66109 1.73946 1.81453 1.82737 1.91401 1.94370 2.13194 2.13653 5.06314 5.08850 5.21132 7.39122 22.21805 22.33258 22.35270 22.46493 22.48882 22.56059 22.60101 22.63970 22.68911 41.48141 41.53197 52.88838 52.90484 52.94953 52.95252 53.01730 53.03449 191.64904 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 S F F F F F F O O C C C C C C C C C H H H H H H H H 0.328848 -0.162913 -0.120825 -0.145031 -0.151401 -0.152068 -0.120483 -0.396391 -0.408926 0.035858 -0.568371 -0.100438 0.380646 0.377297 -0.286777 -0.278391 -0.134529 -0.494155 0.251768 0.304740 0.284529 0.387850 0.293618 0.343459 0.258163 0.273922 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F F F F F F O O C C C C C C C C C 0.328848 -0.162913 -0.120825 -0.145031 -0.151401 -0.152068 -0.120483 -0.008540 -0.065467 0.035858 -0.011863 0.184091 0.380646 0.377297 -0.286777 0.015227 0.123634 -0.220234 0.00000 2.04874813e+00 8.85080206e-01 5.99683807e-01 1.42137606e+02 5.79921588e+00 1.17516185e+02 -1.65469052e+01 -2.20189159e+00 9.77692642e+01 -5.7047 -3.9954 -0.0013 0.0009 0.0016 10.6239 21.0971 34.2712 45.7657 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0114 34.1157 45.7552 60.7635 75.8932 104.3180 143.8487 163.8784 172.4848 192.9281 232.5632 254.1015 268.3684 281.9734 293.9675 299.2899 302.1493 325.3749 360.5207 368.1722 400.3880 447.6577 460.8215 478.2696 490.3959 510.5387 552.9718 562.9558 599.7801 612.3437 634.3152 667.2067 693.8029 717.1104 718.3337 819.6706 830.2193 847.7857 900.1417 919.9886 936.6022 980.9566 988.0271 999.9853 1034.6397 1063.0595 1066.4763 1079.4958 1092.3901 1109.0362 1136.5302 1156.5286 1161.1584 1208.1492 1237.6777 1248.0263 1330.4606 1346.7917 1373.0121 1377.6310 1389.6159 1466.0508 1474.9596 1530.3574 3032.1937 3080.2605 3096.6906 3167.2996 3191.0284 3238.7111 3385.2274 3542.9178 10.1392 8.6980 16.9267 7.5404 11.5442 7.2609 12.7138 9.2650 5.4713 10.7089 7.8490 7.2065 5.6600 2.9673 6.3470 2.1663 4.1571 3.2870 4.9999 1.3836 9.0280 6.0385 16.0962 7.3598 12.3491 4.6796 3.9692 7.9710 5.3333 7.6295 10.4376 4.6841 7.1962 1.2925 3.6725 4.7023 5.1167 1.2900 5.3602 1.4494 3.8587 6.7303 2.8592 4.6188 4.8493 10.6002 2.4680 3.0209 1.6931 6.3919 2.0935 4.9319 3.0975 1.3597 1.5788 1.3273 1.7408 1.7048 1.4088 1.2371 1.3348 7.2483 1.0812 4.9797 1.0621 1.0866 1.1000 1.0915 1.0954 1.1007 1.0676 1.0665 0.0026 0.0060 0.0209 0.0164 0.0392 0.0466 0.1550 0.1466 0.0959 0.2348 0.2501 0.2742 0.2402 0.1390 0.3232 0.1143 0.2236 0.2050 0.3829 0.1105 0.8527 0.7130 2.0139 0.9919 1.7498 0.7187 0.7151 1.4884 1.1304 1.6855 2.4743 1.2286 2.0409 0.3916 1.1165 1.8614 2.0779 0.5463 2.5589 0.7228 1.9944 3.8158 1.6445 2.7212 3.0585 7.0580 1.6538 2.0741 1.1904 4.6320 1.5933 3.8866 2.4606 1.1693 1.4249 1.2181 1.8155 1.8219 1.5647 1.3833 1.5187 9.1788 1.3859 6.8712 5.7535 6.0742 6.2147 6.4512 6.5719 6.8024 7.2081 7.8870 0.7114 0.1146 0.0391 0.4651 0.5145 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