Gaussian 09 GINC-KIMIK2069 CBGUSER 000210883 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.64639999999991 0 1 AuxInfo=1/0/N:9,7,3,14,12,13,10,11,4,6,8,5,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31ClSCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s2s5;s3;s5;s7;s8;s8;s10;s11;s12s13;s3;s3;s5;s4;s4;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12042.inp" -scrdir="/scratch/" chk=000210883.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210883 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 35 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 5 4 6 4 7 15 16 18 19 6 8 17 20 21 9 22 23 10 11 24 25 26 12 27 13 28 14 29 14 30 31 1.8203 1.8243 1.8155 1.5224 1.536 1.1099 1.111 1.1072 1.1051 1.5181 1.5036 1.1191 1.1058 1.112 1.5266 1.1083 1.1087 1.4032 1.4032 1.0959 1.0957 1.0963 1.3978 1.0899 1.397 1.0904 1.3981 1.089 1.3989 1.089 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 4 4 7 7 15 2 2 2 3 3 18 1 1 1 6 6 8 2 2 2 5 5 20 3 3 3 9 9 22 5 5 10 7 7 7 24 24 25 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 15 16 15 16 16 3 18 19 18 19 19 6 8 17 8 17 17 5 20 21 20 21 21 9 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 103.7074 112.6998 110.9452 108.7053 109.8531 109.3916 104.9388 107.1105 110.5585 109.313 111.5248 111.1445 107.2013 106.8144 107.7388 104.9588 113.8507 111.2777 111.6175 109.1079 111.7204 106.6723 112.1565 111.1805 105.846 111.5318 109.9048 109.9407 109.9092 109.7186 105.6696 119.3985 120.855 119.7446 111.1133 111.8044 111.615 107.3761 107.2652 107.4272 119.9991 120.2251 119.7746 119.9984 120.128 119.8685 120.1717 119.8103 120.0174 120.1929 119.8369 119.9694 119.8916 120.0705 120.0373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 1 1 1 8 8 8 17 17 17 1 1 6 6 17 17 3 3 3 22 22 22 23 23 23 5 5 11 11 5 5 10 10 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 30 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 18 19 5 20 21 2 18 19 2 18 19 2 18 19 9 22 23 9 22 23 9 22 23 2 20 21 2 20 21 2 20 21 10 11 10 11 10 11 24 25 26 24 25 26 24 25 26 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 168.1039 46.4045 -71.3777 -90.8531 33.7325 148.9542 -74.8444 46.2459 165.8096 48.8171 169.9073 -70.529 163.7159 -75.1939 44.3698 -175.1273 -52.973 62.9355 60.6083 -177.2374 -61.3289 -54.0781 68.0762 -176.0153 -170.028 65.6422 -52.6499 71.1816 -53.1482 -171.4403 -56.0076 179.6627 61.3706 131.2515 -49.262 -110.4872 68.9994 16.5254 -163.988 -179.4149 60.6327 -59.731 58.4333 -61.5191 178.1172 -57.3496 -177.302 62.3343 178.9846 -0.6017 -0.5078 179.906 -179.1318 1.694 0.353 -178.8212 0.3097 -179.9756 179.8979 -0.3874 0.0005 -179.6795 179.1768 -0.5032 0.0449 179.7575 -179.6692 0.0434 -0.2003 -179.913 179.4793 -0.2335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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 31 31 31 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= 8001 NPrTT= 38569 LenC2= 7374 LenP2D= 23696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.49D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00289 0.00378 0.00441 0.00616 0.00651 0.01116 0.01628 0.02044 0.02083 0.02094 0.02108 0.02115 0.02118 0.02122 0.02152 0.03451 0.03538 0.03964 0.04819 0.04842 0.05137 0.05295 0.05502 0.05541 0.05634 0.05891 0.06178 0.08307 0.08634 0.11135 0.11387 0.11466 0.12166 0.12482 0.13206 0.13791 0.15122 0.15966 0.15997 0.16000 0.16002 0.16005 0.16017 0.16036 0.16145 0.17465 0.21447 0.21953 0.21997 0.22003 0.22213 0.22709 0.23261 0.23693 0.24830 0.25029 0.25622 0.28818 0.29693 0.30193 0.31274 0.31845 0.32359 0.32396 0.32511 0.32721 0.32754 0.32851 0.32951 0.33124 0.33392 0.34121 0.34147 0.34267 0.34786 0.34872 0.34923 0.34953 0.35095 0.35803 0.41677 0.41691 0.45357 0.45905 0.45919 0.47150 RFO step: Lambda=-1.95893389D-08. 1 2 0.00142853 0.00000079 0.00000034 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.69433 3.60273 3.58788 2.90877 2.92219 2.09586 2.09784 2.08372 2.08642 2.89479 2.85321 2.07978 2.08287 2.08056 2.91676 2.09613 2.09181 2.67781 2.68293 2.08893 2.09156 2.09103 2.67173 2.07161 2.66537 2.07097 2.67040 2.07030 2.67638 2.07059 2.07058 1.76385 1.99320 1.91599 1.87680 1.91673 1.90204 1.85345 1.91752 1.88380 1.86755 1.93884 1.94219 1.91169 1.84425 1.89950 1.78570 2.03928 1.92672 1.94761 1.93016 1.90021 1.84467 1.95863 1.92745 1.89888 1.96168 1.90128 1.90756 1.91736 1.91828 1.85451 2.08839 2.11760 2.07713 1.94318 1.94108 1.93775 1.88062 1.87967 1.87869 2.10464 2.08576 2.09273 2.10276 2.08726 2.09271 2.09531 2.09178 2.09608 2.09754 2.09223 2.09339 2.08888 2.09761 2.09666 2.97519 0.85868 -1.19736 -1.63359 0.52602 2.56333 -1.19143 0.89172 3.02670 0.96975 3.05290 -1.09531 2.97888 -1.22116 0.91382 -3.11385 -0.98473 1.03462 1.00856 3.13768 -1.12616 -1.01502 1.11410 3.13345 -2.92278 1.23483 -0.88713 1.24544 -0.88014 -3.00209 -1.00447 -3.13004 1.03119 2.07412 -1.07959 -2.12342 1.00605 0.11645 -3.03726 3.13565 1.03807 -1.05341 1.01568 -1.08190 3.10980 -1.01890 -3.11648 1.07522 3.11293 -0.01741 -0.01683 3.13602 -3.11984 0.05410 0.00970 -3.09953 0.01161 -3.13539 -3.14128 -0.00510 0.00263 -3.13139 3.11177 -0.02225 0.00092 3.13366 -3.13525 -0.00251 -0.00800 -3.14074 3.12601 -0.00673 -0.00004 0.00003 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-0.00012 -0.00015 -0.00014 0.00000 0.00009 0.00007 0.00000 0.00008 0.00006 0.00003 0.00011 0.00009 0.00015 0.00016 0.00017 0.00015 0.00016 0.00017 0.00014 0.00015 0.00015 -0.00025 -0.00020 -0.00019 -0.00029 -0.00025 -0.00023 -0.00022 -0.00018 -0.00016 0.00032 0.00024 0.00034 0.00027 0.00029 0.00022 0.00007 0.00007 0.00007 0.00009 0.00008 0.00008 0.00008 0.00007 0.00007 -0.00002 -0.00001 0.00005 0.00006 0.00003 0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00003 0.00001 -0.00022 0.00012 -0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00011 -0.00003 -0.00004 0.00004 -0.00001 0.00005 -0.00001 -0.00008 -0.00003 -0.00012 0.00012 0.00006 0.00004 0.00001 0.00005 0.00000 -0.00007 0.00000 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0.00005 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00001 -0.00005 0.00003 -0.00002 0.00002 0.00002 -0.00008 0.00002 -0.00015 0.00015 0.00003 0.00003 0.00002 0.00009 0.00002 -0.00008 0.00000 -0.00003 0.00000 -0.00003 0.00008 -0.00007 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00185 0.00170 0.00174 -0.00035 -0.00046 -0.00038 0.00022 0.00029 0.00044 0.00015 0.00022 0.00038 0.00017 0.00024 0.00039 -0.00038 -0.00036 -0.00035 -0.00030 -0.00028 -0.00028 -0.00032 -0.00030 -0.00030 -0.00031 -0.00022 -0.00022 -0.00038 -0.00030 -0.00030 -0.00027 -0.00018 -0.00018 0.00112 0.00101 0.00116 0.00105 0.00106 0.00094 -0.00032 -0.00031 -0.00031 -0.00035 -0.00034 -0.00034 -0.00033 -0.00032 -0.00032 -0.00005 -0.00003 0.00006 0.00008 0.00008 0.00008 -0.00003 -0.00004 -0.00003 -0.00001 -0.00006 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00002 3.69407 3.60286 3.58788 2.90871 2.92220 2.09586 2.09785 2.08371 2.08643 2.89483 2.85324 2.07979 2.08288 2.08056 2.91675 2.09613 2.09182 2.67780 2.68292 2.08893 2.09155 2.09102 2.67174 2.07160 2.66537 2.07097 2.67039 2.07030 2.67638 2.07059 2.07058 1.76364 1.99320 1.91594 1.87683 1.91671 1.90205 1.85347 1.91744 1.88382 1.86739 1.93899 1.94221 1.91171 1.84428 1.89959 1.78573 2.03920 1.92671 1.94759 1.93015 1.90018 1.84475 1.95856 1.92744 1.89893 1.96169 1.90130 1.90756 1.91736 1.91826 1.85451 2.08835 2.11762 2.07715 1.94317 1.94106 1.93775 1.88063 1.87968 1.87869 2.10463 2.08574 2.09276 2.10275 2.08723 2.09275 2.09530 2.09178 2.09609 2.09754 2.09223 2.09339 2.08888 2.09762 2.09665 2.97704 0.86038 -1.19562 -1.63395 0.52556 2.56294 -1.19121 0.89201 3.02714 0.96990 3.05312 -1.09494 2.97905 -1.22092 0.91421 -3.11423 -0.98509 1.03426 1.00825 3.13740 -1.12644 -1.01534 1.11380 3.13315 -2.92309 1.23461 -0.88735 1.24506 -0.88043 -3.00239 -1.00473 -3.13022 1.03100 2.07524 -1.07858 -2.12226 1.00710 0.11751 -3.03632 3.13533 1.03775 -1.05372 1.01533 -1.08224 3.10946 -1.01923 -3.11680 1.07490 3.11287 -0.01744 -0.01677 3.13610 -3.11977 0.05418 0.00967 -3.09957 0.01158 -3.13540 -3.14134 -0.00514 0.00263 -3.13138 3.11176 -0.02224 0.00092 3.13365 -3.13528 -0.00254 -0.00797 -3.14072 3.12603 -0.00671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.006207 0.001428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.363679e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 5 4 6 4 7 15 16 18 19 6 8 17 20 21 9 22 23 10 11 24 25 26 12 27 13 28 14 29 14 30 31 1.955 1.9065 1.8986 1.5393 1.5464 1.1091 1.1101 1.1027 1.1041 1.5319 1.5099 1.1006 1.1022 1.101 1.5435 1.1092 1.1069 1.417 1.4197 1.1054 1.1068 1.1065 1.4138 1.0962 1.4105 1.0959 1.4131 1.0956 1.4163 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 4 4 7 7 15 2 2 2 3 3 18 1 1 1 6 6 8 2 2 2 5 5 20 3 3 3 9 9 22 5 5 10 7 7 7 24 24 25 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 15 16 15 16 16 3 18 19 18 19 19 6 8 17 8 17 17 5 20 21 20 21 21 9 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 101.0612 114.2017 109.778 107.5329 109.8208 108.9787 106.1947 109.8656 107.9339 107.0027 111.0872 111.2792 109.5315 105.6679 108.8335 102.3132 116.8421 110.3928 111.5901 110.5899 108.8739 105.6919 112.2214 110.4348 108.798 112.3959 108.9356 109.295 109.8564 109.9094 106.2558 119.6559 121.3297 119.0108 111.3363 111.2159 111.0249 107.7516 107.697 107.6408 120.5868 119.5052 119.9048 120.4792 119.5912 119.9037 120.0522 119.8503 120.0968 120.18 119.876 119.9426 119.6842 120.1843 120.1295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 7 7 7 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 1 1 1 8 8 8 17 17 17 1 1 6 6 17 17 3 3 3 22 22 22 23 23 23 5 5 11 11 5 5 10 10 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 18 19 5 20 21 2 18 19 2 18 19 2 18 19 9 22 23 9 22 23 9 22 23 2 20 21 2 20 21 2 20 21 10 11 10 11 10 11 24 25 26 24 25 26 24 25 26 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 170.4656 49.1985 -68.6039 -93.5979 30.1389 146.8678 -68.2636 51.092 173.4169 55.5626 174.9182 -62.7569 170.6772 -69.9671 52.3578 -178.4107 -56.4211 59.2791 57.7861 179.7757 -64.5241 -58.1562 63.8334 179.5336 -167.4631 70.7503 -50.8288 71.3585 -50.4281 -172.0072 -57.5517 -179.3383 59.0826 118.8384 -61.856 -121.663 57.6426 6.6722 -174.0222 179.6595 59.4769 -60.3561 58.1942 -61.9883 178.1787 -58.3786 -178.5612 61.6058 178.3576 -0.9977 -0.9642 179.6806 -178.7539 3.0998 0.556 -177.5902 0.6654 -179.6446 -179.9819 -0.2919 0.1509 -179.4152 178.2914 -1.2747 0.0528 179.5455 -179.6364 -0.1437 -0.4584 -179.9514 179.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.64639999999991 AuxInfo=1/0/N:9,7,3,14,12,13,10,11,4,6,8,5,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31ClSCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s2s5;s3;s5;s7;s8;s8;s10;s11;s12s13;s3;s3;s5;s4;s4;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.339471 0.000000 6.502263 2.698199 0.000000 5.181820 1.824313 1.522447 0.000000 1.820315 2.721184 4.774114 3.578821 0.000000 2.686401 1.815487 4.189738 2.862475 1.518056 0.000000 6.652587 3.284618 1.535963 2.545945 4.853564 4.716448 0.000000 2.691113 3.272947 4.470145 3.368896 1.503576 2.532019 4.370633 0.000000 8.155283 4.641075 2.531998 3.894450 6.349817 6.194692 1.526638 5.848469 0.000000 3.852468 3.654816 4.265928 3.606862 2.510186 3.533435 3.696550 1.403196 5.033404 0.000000 3.073674 4.139686 5.004689 3.781090 2.528590 3.198262 5.123986 1.403187 6.570700 2.427266 0.000000 4.959772 4.723857 4.623758 4.185525 3.797236 4.719895 3.913620 2.425738 5.037053 1.397817 2.798285 0.000000 4.382222 5.108327 5.313646 4.338262 3.808625 4.475335 5.281563 2.425007 6.572059 2.797844 1.396990 2.421011 0.000000 5.177230 5.356806 5.138028 4.520218 4.305514 5.105642 4.735862 2.802101 5.855817 2.423454 2.423697 1.398131 1.398940 0.000000 6.989040 2.786778 1.109948 2.181279 5.270775 4.488696 2.179249 5.239847 2.787142 5.096712 5.875150 5.606147 6.322611 6.199255 0.000000 7.268283 3.674802 1.110976 2.153365 5.612370 5.006273 2.174072 5.130835 2.728660 4.935223 5.418451 5.032078 5.508397 5.321183 1.761255 0.000000 2.370147 2.893549 5.008208 4.063146 1.119102 2.188578 4.842875 2.180124 6.247647 2.631068 3.447988 4.021961 4.595766 4.825921 5.394332 5.964892 0.000000 4.780222 2.443924 2.186509 1.107240 3.245963 2.941284 2.721709 2.611657 4.146193 2.830046 2.854893 3.234302 3.258169 3.430971 3.105759 2.614474 3.853962 0.000000 5.517151 2.425484 2.180130 1.105125 4.137702 3.144565 3.495918 4.013315 4.690446 4.496918 4.127358 5.014624 4.689256 5.103064 2.607135 2.409461 4.784126 1.780734 0.000000 2.944991 2.450473 4.356870 2.868443 2.189424 1.105834 5.106611 2.778115 6.586193 3.958072 2.929638 4.937184 4.161096 5.022004 4.743587 4.972606 3.123094 2.848517 2.803443 0.000000 2.811415 2.385592 4.991838 3.754982 2.181970 1.112038 5.564007 3.489455 6.982969 4.480983 4.155868 5.740632 5.491214 6.165567 5.090295 5.847984 2.556660 3.999582 3.917841 1.769480 0.000000 6.381399 3.695079 2.178657 2.747697 4.663566 4.782553 1.108270 3.861945 2.170528 3.039507 4.483742 2.952753 4.424132 3.725892 3.097451 2.564536 4.752107 2.458622 3.701784 5.080830 5.753435 0.000000 6.172260 2.893099 2.179448 2.825752 4.359344 4.335165 1.108714 4.117307 2.168419 3.404397 5.126321 3.935823 5.491523 4.977187 2.526049 3.094433 4.125976 3.049129 3.876072 4.947094 5.072422 1.766708 0.000000 8.478806 5.297699 3.490522 4.712459 6.698082 6.761890 2.176465 6.132663 1.095923 5.113406 6.934502 5.012468 6.858031 5.962747 3.788962 3.748907 6.469514 4.810621 5.603951 7.242699 7.552944 2.510013 2.500484 0.000000 8.755408 5.284419 2.808462 4.199280 6.983914 6.773162 2.184910 6.338386 1.095704 5.573465 6.859991 5.364261 6.690475 5.967690 3.169329 2.548409 7.019031 4.383715 4.827276 7.009287 7.622931 2.539797 3.093692 1.766024 0.000000 8.600461 4.750606 2.798765 4.241529 6.780959 6.458223 2.182976 6.494749 1.096255 5.781216 7.292598 5.964174 7.437091 6.819516 2.600434 3.069970 6.609375 4.733492 4.950872 6.904812 7.115754 3.094127 2.539911 1.765210 1.766870 0.000000 4.174263 3.557261 4.303215 3.871541 2.715022 3.717317 3.512848 2.167125 4.752222 1.089859 3.417240 2.157478 3.887691 3.409018 4.975641 5.123106 2.378445 3.351540 4.876713 4.392841 4.520922 3.070496 2.929783 4.712570 5.470264 5.394832 0.000000 2.786771 4.412087 5.555144 4.170930 2.743947 3.136720 5.905691 2.166541 7.382294 3.417038 1.090411 3.888613 2.158196 3.410438 6.335010 5.943887 3.805121 3.402210 4.271447 2.595344 3.933216 5.373176 5.901786 7.836136 7.653898 8.028685 4.321133 0.000000 5.892117 5.345994 4.920916 4.798930 4.666152 5.586303 3.913651 3.411747 4.765282 2.157184 3.887321 1.089041 3.408473 2.159677 5.873218 5.293418 4.698124 3.951184 5.706600 5.896239 6.580066 2.922479 3.942539 4.521948 5.092091 5.743362 2.480431 4.977631 0.000000 5.011540 5.943893 6.036894 5.036962 4.683339 5.217387 6.141881 3.411276 7.378732 3.886872 2.156733 3.408019 1.089050 2.159900 7.052527 6.081609 5.556742 3.988179 5.193786 4.713550 6.191131 5.279434 6.454641 7.710727 7.376145 8.254974 4.976718 2.481878 4.308170 0.000000 6.215629 6.318696 5.756894 5.310991 5.394133 6.159790 5.288575 3.890730 6.210990 3.409827 3.409643 2.159902 2.160276 1.088630 6.851734 5.773979 5.892968 4.235318 5.843543 6.021531 7.231238 4.210374 5.661957 6.245608 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22405 0.97401 1.01160 1.07903 0.92990 1.78910 1.80260 1.79686 0.22861 0.22758 0.22798 0.74785 0.91859 0.84663 0.66876 0.96771 0.83647 0.74101 1.22740 0.97705 1.00875 1.06676 0.85257 1.79610 1.79927 1.80189 0.21148 0.21089 0.21023 0.66829 0.70984 0.74639 0.53623 0.59015 0.63448 1.17429 0.81425 0.72374 0.61247 0.87831 0.90368 0.88053 0.11684 0.17841 0.08740 1.17428 0.81414 0.71653 0.78490 0.93059 0.85087 0.88768 0.18166 0.15761 0.18958 1.17447 0.81383 0.72319 0.82569 0.76159 0.95026 0.86114 0.09240 0.29793 0.13793 1.17428 0.81416 0.71661 0.76763 0.82345 0.94328 0.90616 0.08924 0.23460 0.20926 1.17427 0.81428 0.72499 0.59842 0.89098 0.90200 0.87169 0.09463 0.16114 0.07527 1.17436 0.81395 0.75679 0.34007 0.81525 0.88641 0.90354 0.14757 -0.21631 -0.20928 1.17422 0.81433 0.72501 0.68391 0.89433 0.92177 0.90417 0.17203 0.22877 0.19062 1.17437 0.81400 0.75523 0.53372 0.80158 0.90606 0.91903 0.22011 0.23158 0.06435 1.17435 0.81400 0.75184 0.53796 0.79942 0.88477 0.94602 0.19757 0.08278 0.16819 1.17438 0.81411 0.75600 0.50913 0.79470 0.88909 0.93934 0.19452 0.03336 0.12490 1.17438 0.81411 0.75583 0.51592 0.79796 0.90469 0.91998 0.22562 0.17482 -0.04672 1.17439 0.81414 0.75588 0.52508 0.79197 0.88937 0.93834 0.19067 0.06898 0.10091 0.51063 0.27493 0.51193 0.28157 0.50482 0.18694 0.50768 0.21594 0.51281 0.22088 0.50671 0.21973 0.50401 0.20519 0.51497 0.27666 0.51246 0.27723 0.51515 0.26691 0.51510 0.27544 0.51458 0.27205 0.51797 0.23479 0.51602 0.22604 0.51898 0.24261 0.51888 0.24856 0.51891 0.24620 0.8475 1.6530 1.8729 2.6378 -107.0507 -95.1069 -99.6328 -2.6159 -1.5334 -2.4938 -6.4539 5.4899 0.9640 -2.6159 -1.5334 -2.4938 -93.9857 -0.5571 153.9961 -39.8521 18.8219 62.8807 -36.6448 6.7629 46.4094 0.1726 -2973.6997 -565.3154 -2071.6883 -20.2557 -266.2180 -27.6929 -170.8329 -306.1874 -178.7971 -570.7496 -908.2168 -434.3274 -68.5707 -98.8838 -26.5861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.64639999999991 AuxInfo=1/0/N:9,7,3,14,12,13,10,11,4,6,8,5,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31ClSCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s2s5;s3;s5;s7;s8;s8;s10;s11;s12s13;s3;s3;s5;s4;s4;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.546744 0.000000 6.808093 2.828142 0.000000 5.414035 1.906481 1.539255 0.000000 1.954953 2.827897 4.979077 3.708296 0.000000 2.790328 1.898624 4.323614 2.937410 1.531856 0.000000 7.064545 3.359972 1.546358 2.590770 5.128709 4.880419 0.000000 2.829704 3.427105 4.727000 3.577435 1.509854 2.591318 4.706658 0.000000 8.593998 4.736309 2.567550 3.957386 6.650122 6.376683 1.543485 6.205269 0.000000 3.900693 3.986312 4.861784 4.096075 2.530783 3.684707 4.383896 1.417034 5.742287 0.000000 3.326712 4.156647 4.976755 3.744836 2.554316 3.194802 5.209227 1.419746 6.672837 2.444389 0.000000 5.045677 5.036302 5.213162 4.673090 3.835369 4.877436 4.596035 2.458807 5.769728 1.413819 2.825170 0.000000 4.609563 5.174098 5.326807 4.372960 3.847505 4.517248 5.395457 2.456927 6.703776 2.822516 1.410456 2.446419 0.000000 5.339856 5.553046 5.436870 4.798889 4.352126 5.219121 5.106773 2.842577 6.267118 2.448841 2.450241 1.413115 1.416278 0.000000 7.322685 2.958642 1.109082 2.180527 5.523416 4.658642 2.187316 5.525690 2.800047 5.719931 5.864772 6.206025 6.345673 6.504497 0.000000 7.484221 3.799943 1.110131 2.152032 5.735838 5.088279 2.177198 5.296582 2.790177 5.449419 5.277096 5.566273 5.404886 5.545150 1.774609 0.000000 2.439420 2.987948 5.278814 4.217010 1.100572 2.175493 5.187994 2.171132 6.633851 2.627470 3.467739 4.039121 4.627025 4.858199 5.734530 6.159945 0.000000 5.000655 2.478940 2.192369 1.102659 3.333235 2.971785 2.798119 2.799741 4.242777 3.292370 2.803115 3.713028 3.291545 3.714589 3.103009 2.566638 3.956887 0.000000 5.644743 2.466719 2.195868 1.104087 4.188662 3.142955 3.543398 4.176698 4.757320 4.934481 4.073021 5.498640 4.744833 5.416484 2.554396 2.453883 4.848095 1.802471 0.000000 3.074348 2.484661 4.363250 2.843020 2.199663 1.102207 5.164486 2.832645 6.653921 4.104345 2.908966 5.097775 4.194165 5.137380 4.761591 4.924253 3.106355 2.801062 2.715271 0.000000 2.851038 2.438787 5.115962 3.809291 2.176338 1.100987 5.706539 3.518762 7.145797 4.573100 4.163579 5.848739 5.532286 6.252865 5.261104 5.932821 2.514715 4.012123 3.889328 1.791397 0.000000 6.797975 3.758062 2.175965 2.807227 4.917618 4.937018 1.109225 4.190252 2.185356 3.711328 4.589099 3.663427 4.557222 4.113639 3.096463 2.524336 5.052627 2.561971 3.790693 5.154155 5.884200 0.000000 6.617185 2.906367 2.178933 2.834001 4.663515 4.494714 1.106938 4.468825 2.184328 4.083390 5.250789 4.561555 5.635885 5.326183 2.545236 3.091002 4.516083 3.099326 3.866036 5.003774 5.209296 1.772880 0.000000 8.961249 5.374238 3.531845 4.783252 7.020311 6.953111 2.201331 6.507251 1.105416 5.814162 7.083802 5.740217 7.030345 6.384466 3.819251 3.804794 6.878661 4.923593 5.681129 7.331121 7.723085 2.531807 2.532644 0.000000 9.162896 5.399844 2.833247 4.267041 7.257641 6.945293 2.200862 6.672396 1.106804 6.264931 6.925928 6.105587 6.790196 6.379957 3.156069 2.600725 7.374141 4.479572 4.917250 7.064881 7.778002 2.554983 3.111551 1.786901 0.000000 9.025000 4.839858 2.837115 4.284752 7.083098 6.633622 2.198237 6.848357 1.106526 6.489263 7.381450 6.682767 7.559166 7.223806 2.616484 3.160540 7.010449 4.808349 4.977091 6.953678 7.274871 3.111086 2.549138 1.786056 1.786534 0.000000 4.143386 3.995766 5.108831 4.490999 2.727665 3.901833 4.436066 2.177123 5.712245 1.096247 3.437957 2.178549 3.918763 3.441257 5.838670 5.847035 2.359366 3.891315 5.418936 4.566817 4.631217 3.918964 3.887841 5.660404 6.394547 6.370079 0.000000 3.112942 4.316195 5.332691 3.939584 2.767202 3.053403 5.835082 2.180217 7.317337 3.437491 1.095911 3.920740 2.175232 3.442251 6.119902 5.591325 3.829466 3.167130 3.980319 2.460927 3.894811 5.343366 5.894574 7.842394 7.536657 7.937665 4.343375 0.000000 5.941635 5.725380 5.693551 5.400667 4.707033 5.773345 4.805611 3.448544 5.765475 2.177391 3.920717 1.095556 3.441072 2.179406 6.664375 6.042845 4.716077 4.515274 6.311066 6.088244 6.709424 3.842384 4.740869 5.529422 6.119842 6.719642 2.505667 5.016245 0.000000 5.274560 5.946088 5.885422 4.941516 4.727114 5.231419 6.113122 3.447853 7.351497 3.918156 2.174768 3.439635 1.095709 2.180724 6.902263 5.784886 5.596436 3.898395 5.117746 4.711174 6.218632 5.280518 6.482592 7.742361 7.296800 8.212974 5.014394 2.502704 4.347436 0.000000 6.381630 6.520943 6.056056 5.594757 5.447811 6.282431 5.650641 3.938279 6.627075 3.442751 3.442822 2.180467 2.182728 1.095703 7.154432 6.010248 5.932979 4.518867 6.184631 6.147322 7.328997 4.583720 5.995154 6.670575 6.601298 7.652937 4.347466 4.346706 2.513397 2.513186 0.000000 0.6398686 0.3487785 0.2592780 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= 186 186 187 187 187 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 38569 LenC2= 7308 LenP2D= 23222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.02D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1324.48483356307 -1324.57125597267 -0.086422409600 -1324.76363252649 -0.192376553824 -1324.76623327349 -0.002600746994 -1324.76975629239 -0.003523018905 -1324.76988102543 -0.000124733037 -1324.76992272887 -0.000041703442 -1324.76992453203 -0.000001803162 -1324.77004974595 -0.000125213921 -1324.77005035286 -0.000000606902 -1324.77005016144 0.000000191415 -1324.77005045575 -0.000000294308 -1324.77005046143 -0.000000005678 -1324.77005046164 -0.000000000214 -1324.77005046166 -0.000000000019 -1324.77005046171 -0.000000000047 -1324.77005046 16 1.320549049238e+03 -5.353807611828e+03 1.592698992551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.33418081e-01 6.50325152e-01 7.36853453e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033037903 -0.005576877 -0.024485480 0.023090833 -0.020727639 -0.008105041 0.005303337 0.006104459 0.006933460 -0.004206970 0.022598563 0.004951134 0.011358450 -0.010587965 0.011464460 -0.007984446 0.001632602 -0.020543510 -0.001499212 -0.003507034 0.000937942 0.003507306 -0.008451619 -0.000355150 0.000817357 -0.003266715 0.003840611 0.001077994 -0.005930913 -0.000701653 -0.000962581 0.005484521 -0.004860316 0.002494333 -0.003713966 0.009902940 -0.004258654 0.008900388 -0.002034327 -0.001613606 0.004502332 0.010211824 -0.001222984 -0.000528488 -0.001103882 -0.001666274 -0.000813875 0.000991432 0.000860934 0.011814826 -0.001062142 0.003690540 -0.001685949 -0.000083415 0.000970913 -0.000451209 -0.001452498 -0.000015868 -0.000700491 0.003213966 -0.001278308 -0.000013330 0.005790615 0.000630341 0.001648432 -0.000715779 0.000351651 0.001251702 -0.000797038 -0.000832255 -0.004355775 0.005087886 0.000882890 0.006643859 0.002558110 0.005351147 -0.001894999 -0.003724095 0.001731460 -0.003365828 -0.001276253 -0.001481085 0.000605853 -0.002971669 0.001171094 -0.001849623 0.004075433 -0.002181656 0.004051447 0.000056824 -0.001048779 0.002183313 0.004255613 0.033037903 0.007548516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1324.78406926829 -1324.78415153610 -0.000082267812 -1324.78415127169 0.000000264417 -1324.78427157477 -0.000120303086 -1324.78427180158 -0.000000226813 -1324.78427168229 0.000000119290 -1324.78427202037 -0.000000338079 -1324.78427202282 -0.000000002447 -1324.78427202306 -0.000000000244 -1324.78427202309 -0.000000000024 -1324.78427202313 -0.000000000039 -1324.78427202 11 1.319779618335e+03 -5.280782627713e+03 1.556682934589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.22797 -0.14843 -0.54407 0.38877 1.01138 -0.86389 -2.56273 1.53118 0.79191 -1.51804 -0.72832 -0.42023 0.52682 0.83465 0.89615 -0.14193 0.07149 0.34547 0.02631 0.07953 0.03246 -0.54790 -0.74948 -0.26105 0.45258 -0.19686 -0.31108 0.53909 0.26103 0.61423 0.28670 0.10080 -0.95549 -1.24088 -0.20752 0.17617 -0.96902 0.31996 1.98849 1.56116 1.16474 -1.78976 0.96519 -0.95400 1.66734 0.32905 -0.36652 -2.14722 0.01756 0.01740 -0.01725 0.01410 0.01173 -0.02433 0.01953 0.00772 -0.09563 -0.03611 0.09287 -0.02161 -0.07369 -0.03536 -0.02471 0.05359 -0.02666 0.00086 0.04075 -0.03612 0.00348 0.00252 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22403 0.97421 1.01215 1.07901 0.93550 1.78958 1.80231 1.79526 0.22913 0.22801 0.22861 0.74682 0.91030 0.81997 0.73571 0.99118 0.84827 0.74106 1.22734 0.97793 1.00851 1.07068 0.87612 1.79461 1.79742 1.80267 0.21211 0.21157 0.21044 0.64254 0.68012 0.75127 0.55933 0.59204 0.69838 1.17431 0.81426 0.72411 0.61763 0.87681 0.90112 0.87490 0.12213 0.16659 0.07943 1.17437 0.81415 0.71767 0.79097 0.92600 0.81300 0.88587 0.17440 0.16157 0.19352 1.17460 0.81382 0.73017 0.81902 0.72705 0.95693 0.82958 0.10424 0.26571 0.13446 1.17436 0.81417 0.71834 0.77288 0.78976 0.94498 0.89958 0.09297 0.22644 0.20939 1.17430 0.81431 0.72522 0.60308 0.88426 0.90094 0.86815 0.10596 0.16032 0.08509 1.17439 0.81402 0.75778 0.35874 0.79178 0.90242 0.89436 0.18236 -0.27520 -0.21971 1.17426 0.81437 0.72464 0.68756 0.88471 0.91604 0.89913 0.16836 0.22550 0.19258 1.17441 0.81404 0.75518 0.55818 0.76706 0.92642 0.91258 0.23635 0.21037 0.07049 1.17439 0.81402 0.75263 0.55257 0.76873 0.90420 0.93825 0.21902 0.08085 0.16023 1.17442 0.81415 0.75596 0.52376 0.76452 0.90783 0.93171 0.22443 0.01173 0.11183 1.17442 0.81414 0.75579 0.52446 0.76760 0.92674 0.91040 0.23771 0.16151 -0.04204 1.17443 0.81417 0.75657 0.53625 0.76210 0.90479 0.93174 0.23021 0.02488 0.10252 0.51107 0.27921 0.51137 0.28416 0.51197 0.19419 0.50979 0.21587 0.51219 0.22936 0.50899 0.22418 0.50754 0.20579 0.51314 0.29055 0.51235 0.27313 0.51105 0.27198 0.51077 0.28398 0.51056 0.27904 0.51513 0.24756 0.51472 0.23568 0.51547 0.25357 0.51556 0.25444 0.51542 0.25249 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl S C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.093899 0.145882 -0.351287 -0.651506 -0.555583 -0.642867 -0.321652 0.619069 -0.687146 -0.425082 -0.364889 -0.220356 -0.230727 -0.237665 0.209712 0.204468 0.293836 0.274343 0.258450 0.266834 0.286663 0.196311 0.214514 0.216970 0.205248 0.210404 0.237309 0.249594 0.230959 0.230005 0.232090 0.00000 4.78272070e-01 7.18374987e-01 9.59469358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2156 1.8259 2.4387 3.2801 -108.6444 -93.7518 -100.9246 -1.1147 -4.5482 -3.2977 -7.5374 7.3551 0.1823 -1.1147 -4.5482 -3.2977 -71.2326 7.4210 166.3029 -37.9294 19.6244 70.8961 -30.2312 9.1433 48.8325 0.6737 -3330.2355 -591.1372 -2179.3534 -46.3841 -302.0021 -57.2058 -189.0989 -353.8705 -205.2124 -638.7635 -982.3846 -452.3867 -81.0785 -108.2135 -36.2126 0 -1324.784272 4.486E-9 1.211E-5 -5.6039068,5.4683654,0.1355414,-0.8287495,-3.3814406,-2.4517781 C01 [X(C12H17Cl1S1)] 0.4782721 0.718375 0.9594694 @ 0.000035244 0.000004079 0.000014354 0.000021924 -0.000041358 -0.000008535 -0.000011054 0.000004351 -0.000015850 0.000001418 0.000050329 0.000057992 -0.000029093 -0.000006149 -0.000020510 0.000007004 0.000021110 -0.000015610 0.000002459 0.000004399 0.000003310 -0.000001886 0.000004769 0.000002551 0.000004820 -0.000004256 0.000001481 0.000007902 -0.000007047 -0.000003727 -0.000007619 0.000000683 0.000003365 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AuxInfo=1/0/N:9,7,3,14,12,13,10,11,4,6,8,5,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31ClSCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s2s5;s3;s5;s7;s8;s8;s10;s11;s12s13;s3;s3;s5;s4;s4;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000210883 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17ClS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.64639999999991 0 1 AuxInfo=1/0/N:9,7,3,14,12,13,10,11,4,6,8,5,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31ClSCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s2s5;s3;s5;s7;s8;s8;s10;s11;s12s13;s3;s3;s5;s4;s4;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12818.inp" -scrdir="/scratch/" chk=000210883-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210883 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 35 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000237 0.000056 0.105009 0.030906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.445922e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.5358047887 190 428 190 61 61 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.64639999999991 AuxInfo=1/0/N:9,7,3,14,12,13,10,11,4,6,8,5,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31ClSCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s2s5;s3;s5;s7;s8;s8;s10;s11;s12s13;s3;s3;s5;s4;s4;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.546744 0.000000 6.808094 2.828142 0.000000 5.414035 1.906481 1.539255 0.000000 1.954953 2.827897 4.979078 3.708296 0.000000 2.790328 1.898624 4.323614 2.937410 1.531856 0.000000 7.064545 3.359971 1.546358 2.590769 5.128709 4.880419 0.000000 2.829704 3.427104 4.727000 3.577435 1.509854 2.591317 4.706657 0.000000 8.593998 4.736309 2.567550 3.957387 6.650122 6.376684 1.543485 6.205269 0.000000 3.900693 3.986311 4.861784 4.096075 2.530783 3.684706 4.383895 1.417033 5.742286 0.000000 3.326713 4.156647 4.976756 3.744836 2.554316 3.194803 5.209227 1.419746 6.672838 2.444388 0.000000 5.045677 5.036301 5.213162 4.673090 3.835370 4.877436 4.596034 2.458808 5.769727 1.413820 2.825170 0.000000 4.609564 5.174097 5.326808 4.372960 3.847505 4.517248 5.395456 2.456927 6.703777 2.822516 1.410455 2.446419 0.000000 5.339857 5.553046 5.436871 4.798890 4.352126 5.219122 5.106773 2.842578 6.267118 2.448842 2.450242 1.413115 1.416279 0.000000 7.322685 2.958642 1.109082 2.180526 5.523416 4.658642 2.187316 5.525689 2.800048 5.719930 5.864772 6.206025 6.345673 6.504497 0.000000 7.484222 3.799943 1.110131 2.152033 5.735838 5.088279 2.177197 5.296582 2.790177 5.449419 5.277097 5.566273 5.404887 5.545151 1.774609 0.000000 2.439419 2.987947 5.278814 4.217010 1.100572 2.175493 5.187994 2.171131 6.633852 2.627470 3.467738 4.039122 4.627025 4.858199 5.734530 6.159946 0.000000 5.000655 2.478940 2.192369 1.102659 3.333235 2.971785 2.798118 2.799741 4.242777 3.292370 2.803116 3.713028 3.291545 3.714589 3.103009 2.566639 3.956887 0.000000 5.644743 2.466719 2.195868 1.104086 4.188662 3.142955 3.543397 4.176697 4.757320 4.934480 4.073021 5.498639 4.744833 5.416484 2.554396 2.453883 4.848095 1.802470 0.000000 3.074349 2.484660 4.363250 2.843020 2.199663 1.102207 5.164485 2.832645 6.653921 4.104345 2.908966 5.097775 4.194165 5.137381 4.761590 4.924253 3.106355 2.801062 2.715270 0.000000 2.851038 2.438787 5.115962 3.809291 2.176339 1.100987 5.706538 3.518761 7.145797 4.573100 4.163579 5.848739 5.532286 6.252866 5.261103 5.932821 2.514715 4.012123 3.889327 1.791397 0.000000 6.797975 3.758062 2.175965 2.807227 4.917618 4.937017 1.109225 4.190251 2.185356 3.711327 4.589099 3.663427 4.557221 4.113639 3.096463 2.524336 5.052626 2.561971 3.790692 5.154154 5.884200 0.000000 6.617186 2.906367 2.178933 2.834002 4.663515 4.494714 1.106938 4.468825 2.184328 4.083390 5.250789 4.561555 5.635885 5.326184 2.545236 3.091003 4.516083 3.099326 3.866036 5.003774 5.209296 1.772880 0.000000 8.961250 5.374239 3.531845 4.783253 7.020312 6.953111 2.201332 6.507251 1.105416 5.814163 7.083802 5.740217 7.030345 6.384466 3.819251 3.804794 6.878662 4.923593 5.681129 7.331121 7.723085 2.531808 2.532644 0.000000 9.162896 5.399843 2.833246 4.267042 7.257641 6.945293 2.200862 6.672396 1.106804 6.264931 6.925928 6.105586 6.790196 6.379957 3.156069 2.600725 7.374141 4.479572 4.917249 7.064880 7.778002 2.554983 3.111551 1.786901 0.000000 9.025001 4.839858 2.837115 4.284752 7.083099 6.633622 2.198238 6.848357 1.106526 6.489263 7.381450 6.682767 7.559166 7.223806 2.616484 3.160539 7.010449 4.808348 4.977091 6.953678 7.274871 3.111086 2.549138 1.786056 1.786534 0.000000 4.143386 3.995766 5.108831 4.491000 2.727665 3.901834 4.436066 2.177124 5.712246 1.096247 3.437958 2.178550 3.918763 3.441257 5.838670 5.847036 2.359367 3.891316 5.418936 4.566818 4.631217 3.918964 3.887841 5.660405 6.394547 6.370080 0.000000 3.112943 4.316196 5.332692 3.939585 2.767201 3.053403 5.835082 2.180217 7.317338 3.437490 1.095911 3.920740 2.175232 3.442252 6.119902 5.591327 3.829466 3.167131 3.980319 2.460927 3.894811 5.343366 5.894575 7.842394 7.536658 7.937666 4.343375 0.000000 5.941635 5.725380 5.693551 5.400668 4.707033 5.773346 4.805612 3.448545 5.765476 2.177392 3.920717 1.095556 3.441072 2.179406 6.664375 6.042846 4.716077 4.515275 6.311066 6.088244 6.709425 3.842384 4.740870 5.529422 6.119842 6.719642 2.505668 5.016245 0.000000 5.274560 5.946088 5.885423 4.941516 4.727113 5.231419 6.113122 3.447853 7.351498 3.918155 2.174768 3.439635 1.095709 2.180724 6.902263 5.784887 5.596436 3.898396 5.117745 4.711173 6.218632 5.280518 6.482593 7.742362 7.296800 8.212974 5.014394 2.502704 4.347436 0.000000 6.381630 6.520943 6.056056 5.594758 5.447811 6.282431 5.650641 3.938279 6.627075 3.442751 3.442822 2.180467 2.182728 1.095703 7.154432 6.010248 5.932979 4.518867 6.184631 6.147322 7.328997 4.583720 5.995155 6.670575 6.601298 7.652937 4.347466 4.346706 2.513397 2.513186 0.000000 C12H17ClS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.64639999999991 AuxInfo=1/0/N:9,7,3,14,12,13,10,11,4,6,8,5,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31ClSCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s2s5;s3;s5;s7;s8;s8;s10;s11;s12s13;s3;s3;s5;s4;s4;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6398686 0.3487784 0.2592780 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= 8001 NPrTT= 38569 LenC2= 7308 LenP2D= 23222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.02D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1324.51274342192 -1324.58633882152 -0.073595399602 -1324.77500581575 -0.188666994236 -1324.77849108633 -0.003485270581 -1324.78410373647 -0.005612650139 -1324.78419070442 -0.000086967951 -1324.78422441851 -0.000033714090 -1324.78423082569 -0.000006407180 -1324.78420990229 0.000020923403 -1324.78421011661 -0.000000214322 -1324.78421006895 0.000000047665 -1324.78421018325 -0.000000114299 -1324.78421018578 -0.000000002534 -1324.78421018595 -0.000000000167 -1324.78421018593 0.000000000018 -1324.78421018595 -0.000000000019 -1324.78421019 16 1.319779829690e+03 -5.280783097001e+03 1.556683252337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122562. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.20D-15 1.04D-09 XBig12= 2.37D+02 7.11D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.20D-15 1.04D-09 XBig12= 4.94D+01 1.31D+00. 93 vectors produced by pass 2 Test12= 8.20D-15 1.04D-09 XBig12= 2.07D-01 4.36D-02. 93 vectors produced by pass 3 Test12= 8.20D-15 1.04D-09 XBig12= 6.03D-05 7.49D-04. 52 vectors produced by pass 4 Test12= 8.20D-15 1.04D-09 XBig12= 1.02D-08 9.17D-06. 3 vectors produced by pass 5 Test12= 8.20D-15 1.04D-09 XBig12= 8.80D-13 1.07D-07. 3 vectors produced by pass 6 Test12= 8.20D-15 1.04D-09 XBig12= 3.82D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 430 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.576 -19.349 159.144 5.497 5.404 130.336 279.682 -48.484 284.757 21.680 22.335 259.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1630.800S 2017-11-20T12:33:42.000+01:00 -100.67530 -88.07644 -9.97161 -9.93642 -9.92957 -9.92294 -9.91852 -9.91801 -9.91781 -9.91751 -9.91714 -9.90041 -9.88920 -9.88125 -9.15385 -7.67709 -6.97910 -6.96635 -6.96624 -5.70056 -5.69577 -5.68601 -0.79894 -0.76480 -0.73525 -0.70291 -0.69057 -0.68573 -0.66037 -0.61229 -0.57764 -0.55865 -0.54633 -0.52279 -0.50951 -0.47297 -0.43636 -0.42147 -0.41419 -0.40342 -0.39760 -0.38869 -0.38396 -0.37968 -0.37293 -0.35289 -0.35002 -0.33389 -0.32646 -0.31900 -0.31177 -0.30601 -0.29345 -0.28959 -0.28402 -0.26594 -0.25225 -0.24555 -0.23760 -0.22868 -0.19094 -0.07195 -0.04869 -0.02167 0.00607 0.02944 0.08029 0.08731 0.09046 0.09731 0.10372 0.10896 0.11845 0.12362 0.13058 0.13469 0.14482 0.14598 0.15229 0.15996 0.16296 0.17279 0.17551 0.18000 0.19168 0.20513 0.21216 0.21480 0.21767 0.22797 0.23393 0.24812 0.26304 0.26634 0.27279 0.28380 0.28729 0.29405 0.30098 0.31439 0.31973 0.32473 0.33141 0.33827 0.35051 0.35255 0.36129 0.36826 0.37107 0.37621 0.38250 0.40026 0.40752 0.41613 0.42258 0.43030 0.43753 0.45914 0.46890 0.47868 0.48620 0.50164 0.52312 0.53354 0.55831 0.56905 0.59769 0.61104 0.61576 0.63729 0.64295 0.65890 0.68860 0.70154 0.72317 0.74049 0.75573 0.79602 0.80032 0.85863 0.88430 0.89531 0.90616 0.91629 0.93452 0.96394 0.98549 0.99037 1.01245 1.01960 1.03800 1.05430 1.07755 1.08914 1.10108 1.11151 1.12076 1.15643 1.17067 1.18819 1.20183 1.22985 1.25061 1.27498 1.29221 1.33656 1.39420 1.48933 5.15819 5.17945 5.28322 5.92135 5.93254 5.94947 7.41160 8.70272 22.29466 22.48822 22.49771 22.54535 22.56180 22.59126 22.61859 22.64651 22.65252 22.66617 22.67452 22.76436 191.65186 217.57328 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl S C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.093946 0.145814 -0.351412 -0.651300 -0.555421 -0.642799 -0.321600 0.618823 -0.687135 -0.424929 -0.364785 -0.220309 -0.230646 -0.237782 0.209730 0.204481 0.293820 0.274275 0.258400 0.266809 0.286641 0.196297 0.214498 0.216960 0.205255 0.210404 0.237246 0.249555 0.230933 0.229975 0.232149 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 Cl S C C C C C C C C C C C C -0.093946 0.145814 0.062799 -0.118625 -0.261601 -0.089349 0.089196 0.618823 -0.054517 -0.187682 -0.115231 0.010623 -0.000671 -0.005634 0.00000 -9.20466986e-01 7.78439958e-01 4.61229861e-01 1.70576071e+02 -1.93491808e+01 1.59144492e+02 5.49693033e+00 5.40362400e+00 1.30336251e+02 -12.1287 -8.8307 -4.8243 -0.0021 0.0004 0.0006 7.4068 21.6610 37.0642 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.7400 21.2710 36.9976 62.7172 67.0289 104.7754 116.0214 149.8041 162.4076 208.0083 221.9627 230.5481 250.6171 270.8910 320.4953 389.3962 401.1400 470.0883 508.0800 549.7709 609.2659 613.2279 631.3280 684.7597 701.5604 741.9899 759.4357 778.9377 805.5534 852.1572 867.5592 913.0886 921.2801 931.8034 978.0303 990.0173 997.9917 1016.1456 1022.3657 1049.2530 1063.7351 1065.5188 1079.9737 1109.3439 1145.5223 1172.6861 1177.0891 1189.6070 1191.3508 1212.8109 1224.9221 1250.0802 1277.1512 1293.7917 1305.6843 1309.8972 1351.3424 1358.0990 1387.5877 1387.9884 1439.7938 1442.8233 1451.9844 1457.8854 1474.4987 1477.5220 1483.1481 1486.2943 1592.2640 1610.5534 2962.6363 2971.0584 2975.9479 3006.2296 3015.5526 3036.6238 3043.4479 3068.7349 3071.9857 3088.9921 3089.4649 3122.2804 3125.3038 3129.7015 3140.9488 3151.3802 3166.7417 3.8705 4.3775 5.0912 2.3946 2.5709 4.0339 3.7073 7.6490 5.3383 2.3718 2.9753 1.2937 2.4043 3.7797 5.4275 3.9752 2.8035 2.9429 3.8963 3.4387 5.6692 3.7358 6.2526 5.2693 1.6679 1.1659 3.3904 1.9413 1.7079 1.2523 1.3764 1.5825 1.3735 1.5875 1.4217 5.3814 1.3378 2.7709 2.5367 2.7664 1.2981 1.9162 1.5836 2.0282 1.1804 1.0774 1.1109 1.1117 1.4776 1.9015 1.3288 1.2502 1.1984 1.1807 1.2465 1.4932 1.5012 1.5740 1.2176 5.2436 1.1315 1.9687 1.0968 1.0758 1.0563 1.0429 2.3242 1.0812 6.0091 6.0729 1.0593 1.0364 1.0634 1.0801 1.0739 1.1010 1.0587 1.1012 1.0990 1.0905 1.1059 1.1059 1.0848 1.0879 1.0921 1.0966 1.1016 0.0001 0.0012 0.0041 0.0055 0.0068 0.0261 0.0294 0.1011 0.0830 0.0605 0.0864 0.0405 0.0890 0.1634 0.3285 0.3551 0.2658 0.3832 0.5926 0.6124 1.2399 0.8277 1.4683 1.4557 0.4837 0.3782 1.1521 0.6940 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