Gaussian 09 GINC-KIMIK2068 CBGUSER 000236664 EM64L-G09RevD.01 15-Dec-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 224.1948999999999 0 1 AuxInfo=1/0/N:14,15,16,8,11,13,6,7,9,10,12,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:28SOON2N2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s2s8;s3s9;s7s10;s1s6;s5s12;s2;s3;s1;s8;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20436.inp" -scrdir="/scratch/" chk=000236664.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 000236664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 10 11 12 13 14 14 14 15 15 15 16 16 16 12 16 9 14 10 15 5 7 13 7 8 12 11 9 17 10 11 18 13 19 20 21 22 23 24 25 26 27 28 1.76 1.8077 1.3821 1.4558 1.3892 1.4566 1.2649 1.4059 1.4049 1.4286 1.4235 1.4282 1.4271 1.3787 1.093 1.4436 1.3743 1.0936 1.3754 1.0953 1.0935 1.0964 1.0959 1.0954 1.0958 1.0937 1.099 1.0962 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 10 5 4 7 7 8 4 4 6 6 6 9 2 2 8 3 3 9 7 7 10 1 1 6 5 5 12 2 2 2 20 20 21 3 3 3 23 23 24 1 1 1 26 26 27 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 14 15 7 13 8 12 12 6 11 11 9 17 17 8 10 10 9 11 11 10 18 18 6 13 13 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 102.2185 115.2559 113.3824 121.5176 121.598 119.0933 116.1326 124.7719 120.519 118.7736 120.6987 119.7467 120.4907 119.7536 116.396 122.6528 120.7668 121.3054 117.9548 120.6438 119.0333 119.6173 121.3489 121.5403 118.9013 119.4918 120.7343 115.1997 124.066 108.6899 111.4179 101.9444 111.3229 111.3917 111.6855 110.5247 102.0312 109.3846 111.7693 111.5055 111.2269 107.5265 111.7987 112.3208 108.1723 108.3063 108.5757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 14 14 9 9 9 15 15 10 10 10 7 5 5 4 4 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 6 6 17 17 2 2 8 8 3 3 9 9 1 1 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 16 16 16 9 9 14 14 14 10 10 15 15 15 5 7 7 13 13 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 6 13 26 27 28 8 10 20 21 22 9 11 23 24 25 13 6 11 12 19 4 11 4 11 9 17 9 17 1 13 1 13 10 18 10 18 2 10 2 10 3 11 3 11 7 18 7 18 5 19 5 19 77.6344 -105.3488 -177.1352 64.2739 -58.0753 -126.7861 58.1192 71.5833 -51.4438 -170.6981 72.0031 -111.5385 -57.3078 -176.3001 65.8323 0.6144 -0.1724 178.7589 -0.2907 179.6754 179.9419 1.0313 -0.5631 -179.4737 -0.1592 -179.0693 -179.6072 1.4827 177.8583 0.8588 -2.6789 -179.6785 -179.6319 0.1166 -0.7026 179.0459 -176.2054 -1.0117 2.7128 177.9065 -7.3926 176.2437 177.7215 1.3578 -176.9574 3.2986 -0.4745 179.7815 -177.558 2.4791 -0.4789 179.5582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39152 LenC2= 7015 LenP2D= 23127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.52D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00460 0.00939 0.01107 0.01458 0.01704 0.01756 0.01784 0.01828 0.01891 0.01941 0.02057 0.02075 0.02117 0.02155 0.02176 0.02380 0.02660 0.03559 0.09808 0.10055 0.10108 0.10450 0.10570 0.10696 0.12365 0.15536 0.15865 0.15995 0.16000 0.16000 0.16011 0.16050 0.16134 0.16146 0.16245 0.17475 0.19931 0.20847 0.23207 0.23952 0.24019 0.24693 0.24989 0.25076 0.25197 0.25744 0.26667 0.27087 0.27656 0.32918 0.33615 0.33935 0.34120 0.34147 0.34163 0.34203 0.34240 0.34297 0.34399 0.34407 0.34472 0.34569 0.35931 0.37447 0.38766 0.39424 0.39776 0.41503 0.41998 0.44071 0.44681 0.45977 0.47810 0.48959 0.50446 0.54371 0.61446 RFO step: Lambda=-1.93077870D-07. 1 2 3 0.00164246 0.00000213 0.00000000 0.00000116 0.00000006 0.00000006 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 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 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 3.48702 3.58550 2.65563 2.80787 2.66415 2.80735 2.55021 2.64427 2.63807 2.74460 2.69630 2.70939 2.70196 2.63709 2.06802 2.74347 2.62999 2.06609 2.64323 2.06554 2.08971 2.08535 2.07851 2.08778 2.07867 2.08940 2.08078 2.07832 2.07934 1.73240 2.02197 2.00148 2.07978 2.08533 2.07737 2.01775 2.18800 2.15560 2.03925 2.08796 2.10389 2.09992 2.07934 2.06207 2.11933 2.10014 2.11263 2.07704 2.09316 2.10260 2.07623 2.10404 2.13696 2.08719 2.05868 2.16860 1.99481 2.11975 1.91209 1.93911 1.83482 1.92167 1.91929 1.93515 1.93765 1.83733 1.91562 1.93124 1.92087 1.91962 1.84696 1.91404 1.92746 1.92268 1.92039 1.93065 1.31647 -1.85421 -3.11616 1.09361 -1.03842 -2.13140 1.07142 1.16519 -0.96191 -3.05631 1.16899 -2.00149 -1.00732 -3.09777 1.12019 0.02245 -0.00407 3.10763 -0.01131 3.12314 3.12854 0.01763 -0.02508 -3.13599 0.00669 -3.12608 -3.12160 0.02882 -3.13540 0.03483 -0.00671 -3.11967 -3.11719 -0.00241 -0.00427 3.11051 -3.12464 -0.04357 0.00823 3.08930 -0.03474 3.13601 -3.11379 0.05696 3.13778 0.02342 -0.03238 3.13645 -3.13279 0.01643 -0.01899 3.13024 0.00007 -0.00004 0.00007 -0.00004 -0.00007 -0.00002 0.00002 0.00011 0.00006 -0.00008 -0.00003 0.00001 -0.00005 0.00000 0.00000 -0.00006 0.00004 0.00000 -0.00013 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00010 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00005 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00038 0.00017 0.00000 -0.00018 -0.00002 -0.00013 0.00030 0.00019 -0.00014 -0.00003 0.00018 -0.00015 0.00003 0.00001 -0.00002 0.00014 0.00000 0.00001 0.00004 0.00005 0.00003 0.00000 0.00000 0.00001 0.00004 0.00007 0.00006 0.00003 0.00031 -0.00023 0.00031 0.00000 0.00003 -0.00005 0.00019 -0.00014 -0.00009 0.00000 0.00009 0.00001 -0.00003 0.00002 0.00015 -0.00019 0.00005 0.00015 -0.00003 -0.00013 0.00004 -0.00003 0.00000 0.00010 0.00007 -0.00017 0.00006 -0.00008 0.00002 0.00014 0.00001 0.00010 -0.00025 -0.00002 0.00003 0.00004 0.00008 -0.00001 0.00004 -0.00011 -0.00003 0.00006 0.00024 0.00024 -0.00016 -0.00015 -0.00021 -0.00047 -0.00042 0.00082 0.00085 0.00080 0.00168 0.00147 -0.00174 -0.00153 -0.00164 -0.00089 -0.00114 0.00059 0.00048 0.00047 -0.00035 0.00022 0.00019 0.00019 0.00007 0.00010 0.00013 0.00007 0.00010 -0.00015 -0.00004 -0.00012 0.00000 -0.00016 -0.00022 -0.00020 -0.00026 -0.00014 0.00011 -0.00017 0.00008 0.00001 0.00021 -0.00010 0.00009 -0.00028 -0.00003 -0.00050 -0.00025 0.00047 0.00021 0.00023 -0.00003 0.00005 0.00019 0.00011 0.00024 0.00016 -0.00001 0.00016 -0.00009 -0.00016 -0.00003 0.00009 0.00009 0.00001 -0.00008 0.00001 -0.00007 -0.00004 -0.00006 0.00000 -0.00010 0.00005 0.00000 -0.00019 -0.00002 0.00000 0.00005 -0.00003 -0.00005 -0.00003 -0.00002 -0.00006 -0.00005 -0.00002 -0.00010 -0.00055 0.00028 -0.00009 0.00004 -0.00003 -0.00005 0.00008 0.00002 -0.00009 0.00008 -0.00006 0.00012 -0.00006 0.00008 -0.00020 0.00014 0.00020 -0.00013 -0.00009 -0.00003 0.00009 -0.00007 -0.00009 -0.00007 0.00015 -0.00009 -0.00008 0.00017 0.00012 -0.00006 -0.00003 0.00001 0.00001 -0.00005 0.00006 -0.00011 -0.00007 0.00006 0.00006 -0.00001 -0.00013 0.00001 -0.00010 0.00013 0.00002 0.00007 0.00036 -0.00022 0.00055 0.00046 0.00044 0.00135 0.00111 -0.00102 -0.00107 -0.00095 -0.00048 -0.00086 0.00068 0.00064 0.00075 0.00070 -0.00051 -0.00012 -0.00050 0.00000 -0.00012 -0.00051 0.00006 -0.00033 0.00030 0.00033 0.00010 0.00013 -0.00041 0.00016 -0.00022 0.00036 0.00006 -0.00008 0.00043 0.00029 -0.00022 0.00000 -0.00025 -0.00002 -0.00024 0.00014 -0.00048 -0.00010 0.00025 0.00039 -0.00012 0.00002 0.00060 0.00007 0.00004 -0.00048 0.00019 -0.00039 0.00033 -0.00009 -0.00033 -0.00005 -0.00004 0.00039 0.00020 -0.00023 -0.00002 0.00011 -0.00019 -0.00003 0.00001 -0.00012 0.00018 0.00000 -0.00018 0.00001 0.00004 0.00008 -0.00002 -0.00005 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00021 -0.00079 0.00058 -0.00009 0.00007 -0.00008 0.00014 -0.00006 -0.00008 -0.00008 0.00017 -0.00006 0.00009 -0.00004 0.00022 -0.00039 0.00019 0.00036 -0.00016 -0.00022 0.00001 0.00006 -0.00006 0.00001 0.00000 -0.00002 -0.00003 -0.00016 0.00019 0.00026 -0.00005 0.00008 -0.00024 -0.00001 -0.00003 0.00010 -0.00002 -0.00008 0.00009 -0.00005 -0.00004 -0.00007 0.00025 0.00013 -0.00004 -0.00013 -0.00014 -0.00011 -0.00063 0.00136 0.00132 0.00124 0.00303 0.00258 -0.00276 -0.00260 -0.00259 -0.00137 -0.00200 0.00127 0.00112 0.00122 0.00035 -0.00028 0.00008 -0.00030 0.00006 -0.00002 -0.00038 0.00013 -0.00023 0.00014 0.00029 -0.00002 0.00012 -0.00057 -0.00006 -0.00042 0.00010 -0.00009 0.00004 0.00025 0.00038 -0.00021 0.00021 -0.00035 0.00007 -0.00052 0.00011 -0.00098 -0.00035 0.00072 0.00059 0.00011 -0.00002 0.00065 0.00026 0.00015 -0.00024 3.48720 3.58511 2.65596 2.80778 2.66382 2.80730 2.55017 2.64466 2.63828 2.74438 2.69628 2.70950 2.70176 2.63706 2.06803 2.74335 2.63017 2.06609 2.64305 2.06555 2.08975 2.08543 2.07849 2.08773 2.07865 2.08941 2.08079 2.07832 2.07935 1.73261 2.02118 2.00206 2.07970 2.08540 2.07729 2.01788 2.18794 2.15552 2.03916 2.08813 2.10383 2.10001 2.07931 2.06230 2.11894 2.10033 2.11299 2.07688 2.09294 2.10261 2.07629 2.10398 2.13696 2.08719 2.05867 2.16857 1.99465 2.11994 1.91235 1.93906 1.83490 1.92143 1.91928 1.93513 1.93776 1.83731 1.91554 1.93133 1.92081 1.91958 1.84689 1.91428 1.92760 1.92265 1.92026 1.93052 1.31636 -1.85484 -3.11480 1.09493 -1.03718 -2.12837 1.07400 1.16243 -0.96451 -3.05890 1.16762 -2.00349 -1.00605 -3.09664 1.12142 0.02280 -0.00435 3.10771 -0.01161 3.12321 3.12853 0.01725 -0.02495 -3.13622 0.00683 -3.12579 -3.12162 0.02894 -3.13597 0.03477 -0.00712 -3.11957 -3.11728 -0.00237 -0.00402 3.11089 -3.12485 -0.04336 0.00788 3.08937 -0.03527 3.13612 -3.11478 0.05661 3.13850 0.02401 -0.03227 3.13643 -3.13214 0.01669 -0.01884 3.13000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000028 0.007610 0.001643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.141828e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 10 11 12 13 14 14 14 15 15 15 16 16 16 12 16 9 14 10 15 5 7 13 7 8 12 11 9 17 10 11 18 13 19 20 21 22 23 24 25 26 27 28 1.8453 1.8974 1.4053 1.4859 1.4098 1.4856 1.3495 1.3993 1.396 1.4524 1.4268 1.4337 1.4298 1.3955 1.0944 1.4518 1.3917 1.0933 1.3987 1.093 1.1058 1.1035 1.0999 1.1048 1.1 1.1057 1.1011 1.0998 1.1003 -DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 9 10 5 4 7 7 8 4 4 6 6 6 9 2 2 8 3 3 9 7 7 10 1 1 6 5 5 12 2 2 2 20 20 21 3 3 3 23 23 24 1 1 1 26 26 27 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 14 15 7 13 8 12 12 6 11 11 9 17 17 8 10 10 9 11 11 10 18 18 6 13 13 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 99.2591 115.8501 114.6764 119.1629 119.4806 119.0245 115.6084 125.3632 123.5065 116.8403 119.6312 120.5441 120.3165 119.1375 118.1481 121.4289 120.3294 121.0447 119.0054 119.9292 120.4699 118.9594 120.5526 122.4388 119.5871 117.954 124.2518 114.2943 121.4526 109.5545 111.1028 105.1276 110.1034 109.9672 110.876 111.0194 105.2715 109.7567 110.652 110.0576 109.986 105.8227 109.6662 110.4354 110.1616 110.0304 110.6183 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 12 14 14 9 9 9 15 15 10 10 10 7 5 5 4 4 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 6 6 17 17 2 2 8 8 3 3 9 9 1 1 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 16 16 16 9 9 14 14 14 10 10 15 15 15 5 7 7 13 13 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 6 13 26 27 28 8 10 20 21 22 9 11 23 24 25 13 6 11 12 19 4 11 4 11 9 17 9 17 1 13 1 13 10 18 10 18 2 10 2 10 3 11 3 11 7 18 7 18 5 19 5 75.4282 -106.2382 -178.5429 62.6595 -59.4968 -122.12 61.3876 66.7604 -55.1134 -175.1136 66.9784 -114.6769 -57.7152 -177.489 64.1824 1.2861 -0.2332 178.0542 -0.6478 178.9428 179.2522 1.0103 -1.437 -179.679 0.3833 -179.111 -178.8545 1.6511 -179.6451 1.9954 -0.3842 -178.7437 -178.6021 -0.1379 -0.2449 178.2193 -179.0288 -2.4964 0.4714 177.0039 -1.9905 179.68 -178.4073 3.2633 179.7814 1.3419 -1.8551 179.7053 -179.4959 0.9415 -1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1948999999999 AuxInfo=1/0/N:14,15,16,8,11,13,6,7,9,10,12,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:28SOON2N2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s2s8;s3s9;s7s10;s1s6;s5s12;s2;s3;s1;s8;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.304866 0.000000 6.810005 2.915145 0.000000 4.529248 5.588150 4.805941 0.000000 4.027040 6.337024 5.957992 1.264908 0.000000 2.786964 3.660701 4.211886 2.461154 2.796768 0.000000 4.075397 4.182510 3.675390 1.405898 2.331486 1.428585 0.000000 3.178568 2.346364 3.723301 3.750002 4.217283 1.423490 2.458611 0.000000 4.557028 1.382128 2.469358 4.208534 4.991704 2.423776 2.802658 1.378709 0.000000 5.450170 2.479343 1.389194 3.687933 4.743007 2.823532 2.414283 2.453755 1.443562 0.000000 5.267737 3.721371 2.368193 2.438159 3.606853 2.481744 1.427085 2.849431 2.448422 1.374260 0.000000 1.759972 4.872526 5.635531 2.772542 2.416714 1.428243 2.424478 2.526893 3.762528 4.247998 3.749622 0.000000 2.707246 6.068717 6.351199 2.331488 1.404873 2.421956 2.735979 3.756373 4.842794 5.007736 4.161865 1.375428 0.000000 6.403736 1.455773 2.965505 6.406834 7.246606 4.691866 5.031856 3.471372 2.397184 3.043118 4.347849 5.933112 7.079102 0.000000 7.448121 3.159055 1.456633 5.706009 6.825223 5.004684 4.583965 4.377470 3.110286 2.378612 3.357499 6.401404 7.168624 3.370726 0.000000 1.807666 5.409246 7.064877 5.267304 4.874183 3.468724 4.714691 3.571683 4.816858 5.796764 5.761300 2.777012 3.684875 6.172840 7.909479 0.000000 2.784203 2.552516 4.608857 4.645649 4.905975 2.190819 3.455379 1.092951 2.142663 3.444488 3.942060 2.802297 4.163536 3.693384 5.129428 3.066113 0.000000 6.225245 4.629014 2.611639 2.659209 3.922535 3.467132 2.185163 3.942901 3.451274 2.155954 1.093554 4.609116 4.770752 5.094510 3.553874 6.730708 5.035521 0.000000 2.909784 7.040437 7.445374 3.270962 2.117434 3.445528 3.826419 4.700315 5.866266 6.097524 5.250051 2.186103 1.095255 8.067084 8.246016 3.887672 4.948995 5.817186 0.000000 6.173526 2.082134 3.632355 6.474826 7.217954 4.693633 5.147585 3.523238 2.749116 3.505147 4.648926 5.809358 6.962562 1.093513 4.313612 5.646263 3.628240 5.437428 7.897379 0.000000 7.001784 2.118296 2.210741 6.264759 7.242246 4.930744 4.954845 3.914091 2.645016 2.723788 4.008185 6.275396 7.286743 1.096435 2.735621 6.834215 4.387278 4.558432 8.327485 1.808282 0.000000 7.060298 1.995132 3.734922 7.383778 8.202117 5.567452 5.990599 4.253763 3.243516 3.954027 5.303049 6.762613 7.967549 1.095869 3.768614 6.854426 4.291323 6.034114 8.931839 1.808556 1.814131 0.000000 7.113619 2.487450 2.107256 6.083657 7.093851 4.947012 4.838622 4.070000 2.829661 2.643287 3.821382 6.300874 7.228851 2.863118 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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 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 -88.09210 -18.80334 -18.79905 -14.03516 -14.03324 -9.98604 -9.98298 -9.95508 -9.95435 -9.95394 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74100 1.22741 0.97703 1.00785 1.07276 0.84985 1.80966 1.79219 1.79614 0.20898 0.21169 0.21130 0.84657 0.62413 0.67158 0.84423 0.32205 0.53265 1.13228 0.85943 0.93972 0.90582 1.14706 1.16969 1.13314 0.28439 0.34022 0.36235 1.13228 0.85944 0.93846 0.91197 0.98983 1.35875 1.10035 0.18364 0.47201 0.34084 1.15992 0.82999 0.90845 0.77959 0.90851 1.13056 0.83864 -0.03884 0.27500 0.25743 1.15993 0.83006 0.91107 0.76778 0.97444 1.08052 0.82148 0.01394 0.21207 0.25318 1.17431 0.81377 0.75528 0.39710 0.92201 0.91706 0.78765 -0.14494 -0.28252 0.16344 1.17435 0.81375 0.76321 0.41833 0.91673 0.87591 0.80057 0.00822 0.09566 0.21368 1.17429 0.81391 0.74661 0.58029 0.91134 0.93820 0.79798 0.13641 0.18647 0.23388 1.17440 0.81383 0.77074 0.32914 0.89783 0.83395 0.82351 -0.06049 0.00589 0.19128 1.17438 0.81387 0.76693 0.32354 0.79522 0.93013 0.83486 -0.04706 -0.03040 0.19806 1.17434 0.81394 0.75104 0.57765 0.91448 0.94497 0.77507 0.12656 0.16677 0.21574 1.17432 0.81385 0.74590 0.59588 0.93362 0.89953 0.79393 0.04247 0.04792 0.23498 1.17443 0.81398 0.76716 0.53038 0.96610 0.85519 0.76465 0.20814 0.09208 0.20761 1.17433 0.81426 0.74886 0.69583 0.85885 0.96946 0.82271 0.15049 0.18056 0.12604 1.17434 0.81427 0.74937 0.69143 0.86959 0.98474 0.79319 0.15459 0.19351 0.11023 1.17419 0.81435 0.72191 0.81988 0.96275 0.91159 0.86115 0.25545 0.21336 0.15261 0.50710 0.20791 0.50505 0.20770 0.51052 0.21326 0.51774 0.25441 0.51114 0.22235 0.51582 0.25064 0.51510 0.23478 0.51573 0.24801 0.51710 0.24930 0.50648 0.22678 0.50891 0.21543 0.51043 0.21672 -3.5610 -4.5031 -0.5859 5.7707 -89.8234 -106.9617 -103.1509 -9.7082 -4.5735 9.5996 10.1552 -6.9830 -3.1722 -9.7082 -4.5735 9.5996 -136.5692 -15.9511 -8.9085 -55.6613 -18.4335 -3.0048 -30.0907 16.2426 -7.1171 2.9673 -3642.5374 -1672.0135 -292.6602 44.9400 -153.7652 -76.6606 72.6477 -79.7157 41.0252 -917.7600 -721.4290 -325.2921 91.3445 -13.5409 32.1021 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 0 224.1948999999999 AuxInfo=1/0/N:14,15,16,8,11,13,6,7,9,10,12,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:28SOON2N2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s2s8;s3s9;s7s10;s1s6;s5s12;s2;s3;s1;s8;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.445831 0.000000 6.949737 2.911919 0.000000 4.689594 5.644457 4.823001 0.000000 4.146296 6.448438 6.050102 1.349513 0.000000 2.880763 3.719999 4.264109 2.512212 2.858848 0.000000 4.186904 4.246507 3.730942 1.399287 2.370561 1.452382 0.000000 3.273103 2.402609 3.759391 3.786623 4.281769 1.426821 2.481151 0.000000 4.667838 1.405299 2.491235 4.239384 5.072297 2.450911 2.841508 1.395486 0.000000 5.571477 2.492027 1.409809 3.694621 4.816418 2.854319 2.449366 2.470045 1.451780 0.000000 5.371573 3.751464 2.413972 2.410196 3.650314 2.491430 1.429813 2.851662 2.461856 1.391730 0.000000 1.845251 4.943941 5.693164 2.847487 2.470490 1.433747 2.442355 2.541531 3.797021 4.284001 3.762012 0.000000 2.812499 6.138861 6.389984 2.371560 1.396008 2.427392 2.718539 3.775375 4.873058 5.026545 4.147300 1.398736 0.000000 6.497777 1.485862 3.059363 6.448235 7.340410 4.738011 5.092059 3.521907 2.450211 3.103744 4.400184 5.977108 7.121779 0.000000 7.577765 3.134751 1.485586 5.772645 6.951474 5.064951 4.678402 4.401083 3.126887 2.437892 3.462961 6.463768 7.225852 3.480097 0.000000 1.897365 5.476010 7.130187 5.357503 4.961746 3.514942 4.753947 3.628637 4.860826 5.836240 5.777710 2.851597 3.785810 6.147129 7.975830 0.000000 2.863273 2.606735 4.639387 4.694417 4.973496 2.193122 3.479628 1.094351 2.152243 3.458243 3.945666 2.818137 4.196068 3.735169 5.129383 3.149504 0.000000 6.329171 4.649836 2.647319 2.607373 3.954204 3.477196 2.180266 3.944802 3.460838 2.163156 1.093329 4.621459 4.749698 5.144218 3.673490 6.742994 5.038715 0.000000 2.957632 7.099623 7.480659 3.318470 2.097411 3.436676 3.808531 4.704088 5.885602 6.111534 5.235746 2.178690 1.093035 8.094764 8.295797 3.974059 4.962986 5.800506 0.000000 6.204719 2.128506 3.733367 6.458538 7.246142 4.686713 5.149807 3.541217 2.782062 3.539538 4.652425 5.794938 6.944322 1.105825 4.428917 5.551292 3.650776 5.440469 7.861734 0.000000 7.127655 2.146219 2.348307 6.321808 7.360319 5.004958 5.041036 3.986738 2.720206 2.814882 4.091055 6.346057 7.350377 1.103521 2.911673 6.824321 4.447593 4.637211 8.378649 1.810934 0.000000 7.182591 2.066535 3.845235 7.467468 8.336305 5.651418 6.092124 4.339991 3.330759 4.049529 5.396308 6.843338 8.050450 1.099900 3.912366 6.840824 4.365182 6.124271 8.997802 1.806466 1.814547 0.000000 7.246937 2.459981 2.145919 6.179178 7.242097 5.020933 4.953078 4.103387 2.856328 2.719647 3.939704 6.376586 7.307819 2.963697 1.104806 7.639230 4.629749 4.398284 8.344744 4.005173 2.710479 3.195774 0.000000 8.625025 3.914411 2.068275 6.645531 7.879849 6.080799 5.612342 5.406066 4.073946 3.327363 4.301642 7.496176 8.228927 3.905033 1.099983 8.921083 6.116798 4.330395 9.309138 4.869807 3.143872 4.190454 1.813225 0.000000 7.606591 3.818288 2.130706 5.506112 6.666123 5.076106 4.564435 4.629832 3.554775 2.748657 3.424051 6.400842 7.030353 4.434665 1.105661 8.244090 5.409008 3.504726 8.076454 5.346243 3.949393 4.891872 1.811345 1.806606 0.000000 2.439611 6.072432 8.006196 6.428704 5.977003 4.503832 5.805314 4.445600 5.651362 6.749222 6.797847 3.810387 4.730626 6.713331 8.770232 1.101101 3.759470 7.790304 4.774481 6.082490 7.497266 7.279475 8.331539 9.709117 9.070603 0.000000 2.492806 6.191170 7.505236 5.211804 4.691126 3.835547 4.847119 4.244287 5.429740 6.205961 5.948128 3.038579 3.608242 6.761482 8.489388 1.099798 3.990311 6.810757 3.666073 6.101113 7.324145 7.544869 8.274232 9.409992 8.738352 1.804650 0.000000 2.503723 4.573485 6.310227 5.247140 5.131589 3.206692 4.421561 3.000338 4.063904 5.098611 5.226534 3.020272 4.133388 5.114816 7.182985 1.100342 2.538993 6.221445 4.571660 4.468812 5.804571 5.815100 6.828018 8.076208 7.562636 1.803651 1.809032 0.000000 0.7511872 0.3182256 0.2386505 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 7750 NPrTT= 39152 LenC2= 6998 LenP2D= 22998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.77D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1083.13777007460 -1083.19573864783 -0.057968573225 -1083.30154693068 -0.105808282850 -1083.30745376090 -0.005906830223 -1083.32108508634 -0.013631325438 -1083.32230397099 -0.001218884656 -1083.32238662244 -0.000082651445 -1083.32239800396 -0.000011381525 -1083.32240041541 -0.000002411445 -1083.32257033838 -0.000169922974 -1083.32257055114 -0.000000212755 -1083.32257048336 0.000000067776 -1083.32257058476 -0.000000101400 -1083.32257058857 -0.000000003808 -1083.32257058881 -0.000000000240 -1083.32257058884 -0.000000000033 -1083.32257058882 0.000000000019 -1083.32257059 17 1.080027791985e+03 -4.920379805672e+03 1.569018915377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40099834e+00 -1.77164204e+00 -2.30496217e-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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.017925862 -0.019046521 0.037846797 -0.001397253 -0.000319260 0.008977387 -0.001962477 0.001243220 -0.009166514 -0.075703493 0.019569614 -0.013512972 0.077689610 -0.000218456 0.009146508 -0.006431515 -0.005425024 -0.000437323 0.001687063 0.004846858 -0.000339597 0.015334082 0.001823621 0.002261835 0.001099007 0.004613857 0.003685883 0.001619852 -0.006072372 -0.004820213 0.017992664 0.009287193 -0.001798470 -0.005272051 0.007215188 -0.004910536 -0.000470116 0.012139148 -0.002453375 -0.009762471 -0.007835455 0.003979644 -0.011047733 0.000732059 -0.005250416 -0.000157625 -0.015414784 -0.024004513 -0.000904390 -0.000490910 0.000840270 0.000203202 -0.000527899 -0.000336531 -0.003106152 -0.000649903 -0.000153121 0.000826974 -0.003875759 -0.007590615 -0.002555023 0.001090246 -0.003525694 -0.005673136 -0.003761450 -0.006241743 -0.001771602 -0.004133307 0.005719143 -0.006429417 0.000235856 0.006956049 -0.000228502 0.004496948 0.006763858 0.000573023 -0.001403366 0.001651686 0.002436571 0.002361636 -0.002132178 -0.004514953 -0.000480976 -0.001155247 0.077689610 0.014390192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1083.34082968676 -1083.34084500968 -0.000015322918 -1083.34084472219 0.000000287486 -1083.34084518622 -0.000000464029 -1083.34084522387 -0.000000037650 -1083.34084524055 -0.000000016677 -1083.34084524154 -0.000000000990 -1083.34084524155 -0.000000000011 -1083.34084524157 -0.000000000022 -1083.34084524155 0.000000000021 -1083.34084524 10 1.079062471648e+03 -4.881903079545e+03 1.550442095224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 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 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 -88.099439 -18.804223 -18.800166 -14.039785 -14.038426 -9.990700 -9.987167 -9.963701 -9.960494 -9.957581 -9.955918 -9.952388 -9.946998 -9.933056 -9.929870 -9.927713 -7.700156 -5.723767 -5.718963 -5.708488 -0.986804 -0.965718 -0.940767 -0.807756 -0.775976 -0.734501 -0.710766 -0.701897 -0.654894 -0.649915 -0.616882 -0.590501 -0.585469 -0.550661 -0.500792 -0.495375 -0.475473 -0.457354 -0.432566 -0.428679 -0.420409 -0.412457 -0.410497 -0.398233 -0.394506 -0.392634 -0.390888 -0.380106 -0.374513 -0.356164 -0.342747 -0.323719 -0.312024 -0.304398 -0.282067 -0.275502 -0.263146 -0.241684 -0.231172 -0.221664 -0.213119 -0.185312 -0.113119 -0.073421 -0.045088 -0.006955 0.004329 0.011432 0.027156 0.038524 0.083155 0.094005 0.105137 0.108986 0.117857 0.123498 0.130728 0.138156 0.144104 0.145306 0.150919 0.157520 0.160049 0.162651 0.168081 0.181069 0.189345 0.204073 0.211654 0.213805 0.225496 0.233065 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15.952548 15.958394 15.958516 15.952969 15.953661 15.956842 15.952702 15.952775 18.393218 17.453269 17.460675 17.474152 2.435768 2.622112 1.971564 1.640964 1.778820 1.896513 1.797180 1.736554 1.647748 1.648211 1.756983 1.768340 1.664396 1.797910 1.717872 1.609901 1.478216 1.621081 1.305597 1.453610 1.301692 1.244442 1.316902 1.185360 1.223345 1.197789 1.097914 1.378934 1.360399 1.551562 1.336693 1.684901 1.745310 1.779098 1.566066 1.981944 1.806108 2.018343 1.876901 1.756587 1.884486 2.177077 1.772584 1.700670 1.580822 2.038409 2.115607 2.212613 1.921415 1.986517 1.611458 1.237418 1.640797 1.648190 1.295379 1.308681 1.251609 1.242838 1.204104 1.721317 1.356833 1.557247 1.377789 1.692858 1.237138 2.028303 1.814680 1.520341 1.444732 1.313600 1.420072 1.387987 1.533040 1.465258 1.532513 1.400925 1.629530 1.827744 2.048470 1.915479 1.776248 1.807211 1.671723 2.121688 1.849209 1.976288 1.424715 1.728682 2.152334 2.130965 1.942640 1.693351 2.473622 2.203857 1.716011 2.046992 1.780248 2.177768 2.173134 2.316132 2.158372 2.194151 2.432729 1.890439 1.964673 2.040977 2.179373 3.004813 2.607299 2.650968 2.544409 2.498146 2.614174 2.006443 2.495727 2.406335 2.333791 2.269203 2.615049 2.411186 2.489299 2.522637 2.739155 2.981303 2.833362 2.757838 2.759669 2.455536 2.791825 2.657854 2.980247 2.866908 2.611762 2.785165 2.662016 2.784245 2.917559 2.628369 2.714172 2.620643 2.809754 3.091408 2.893893 2.732616 2.665295 3.137988 2.837710 3.403544 3.264883 3.979074 5.402619 5.421861 13.877521 13.846182 13.879771 29.772019 57.408954 57.407105 57.391268 57.392925 57.392704 57.403317 57.410487 57.402716 57.401097 57.397827 57.382070 80.092529 80.042838 105.842752 105.840226 495.283306 1.079062471648D+03 PT1830.800S 2017-12-15T22:39:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.252931 -0.274104 -0.287570 -0.049243 -0.024474 0.496850 -0.080411 -0.519376 0.219907 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22732 0.97821 1.00738 1.07920 0.86779 1.80892 1.79103 1.79489 0.20946 0.21219 0.21184 0.83187 0.60349 0.64930 0.86108 0.36929 0.55690 1.13233 0.85941 0.94060 0.91556 1.15187 1.16631 1.10931 0.30908 0.34622 0.36063 1.13233 0.85941 0.94078 0.91740 0.97988 1.35232 1.09353 0.19714 0.47355 0.34796 1.16009 0.82986 0.91624 0.82183 0.87704 1.09836 0.83780 -0.00529 0.26594 0.27040 1.16011 0.82992 0.92103 0.79800 0.93834 1.05505 0.81798 0.04599 0.21456 0.26164 1.17434 0.81381 0.75490 0.41656 0.91901 0.90372 0.78754 -0.15487 -0.29700 0.14687 1.17438 0.81377 0.76440 0.42570 0.91440 0.86990 0.79743 0.01271 0.09547 0.21258 1.17431 0.81394 0.74640 0.58820 0.90293 0.93309 0.80053 0.15396 0.18987 0.23337 1.17445 0.81387 0.76930 0.35653 0.88394 0.82718 0.81740 -0.06344 -0.00385 0.19252 1.17443 0.81391 0.76599 0.35028 0.78615 0.92027 0.82793 -0.03840 -0.02855 0.19798 1.17436 0.81395 0.75134 0.58355 0.90891 0.93781 0.77763 0.11785 0.16356 0.21717 1.17444 0.81387 0.74236 0.63106 0.91725 0.86887 0.77918 0.03746 0.07542 0.23619 1.17444 0.81400 0.76944 0.52322 0.96584 0.85193 0.76322 0.20416 0.07596 0.21060 1.17438 0.81430 0.74741 0.70130 0.87653 0.95580 0.79364 0.16381 0.18245 0.11982 1.17438 0.81431 0.74727 0.69944 0.86832 0.98014 0.77660 0.15992 0.19600 0.11154 1.17429 0.81436 0.72287 0.82328 0.95730 0.90030 0.82598 0.24640 0.21737 0.16159 0.50618 0.20884 0.50513 0.20849 0.51176 0.21710 0.51248 0.26104 0.50860 0.22960 0.51339 0.24988 0.50997 0.23779 0.51345 0.24950 0.51212 0.25620 0.50606 0.23254 0.50699 0.21755 0.50846 0.21886 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.198787 -0.291319 -0.294323 -0.072275 -0.042630 0.535121 -0.080727 -0.536612 0.232106 0.229998 -0.446130 -0.276112 -0.352812 -0.529438 -0.527908 -0.843739 0.284975 0.286383 0.271136 0.226486 0.261791 0.236733 0.252240 0.237050 0.231683 0.261401 0.275460 0.272677 0.00000 -1.41358856e+00 -1.89435411e+00 -2.06070255e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5930 -4.8150 -0.5238 6.0306 -90.4805 -106.8684 -103.1264 -9.6357 -4.0816 10.3767 9.6779 -6.7100 -2.9680 -9.6357 -4.0816 10.3767 -146.9278 -22.0743 -10.3825 -58.2658 -22.4450 -1.7499 -32.9114 14.7249 -7.7647 1.8358 -3718.5220 -1718.9111 -322.7391 48.1398 -161.0540 -70.2646 88.7267 -83.2492 51.1305 -937.4798 -734.6038 -339.6609 106.1716 -8.8350 31.2462 0 -1083.3408452 4.028E-9 5.733E-5 7.1953163,-4.988693,-2.2066232,-7.1639062,-3.0345636,7.7148031 C01[X(C11H12N2O2S1)] -1.4135886 -1.8943541 -0.2060703 @ 0.000017189 -0.000081162 -0.000005339 -0.000102816 -0.000045354 0.000051321 0.000082057 0.000023067 0.000024749 0.000051909 0.000096337 -0.000031045 -0.000009294 0.000047427 0.000007135 -0.000041417 0.000032865 -0.000024113 -0.000112518 -0.000179446 0.000065089 0.000037632 0.000010191 -0.000027429 0.000081329 0.000106862 -0.000058575 -0.000131771 -0.000106354 0.000033963 0.000090061 0.000043067 -0.000005094 0.000023722 0.000219234 -0.000069814 -0.000015520 -0.000224451 0.000042954 0.000060949 0.000004721 0.000021486 -0.000011250 -0.000019962 -0.000011274 0.000017731 0.000015294 -0.000000926 -0.000016310 -0.000003626 0.000000217 -0.000011507 -0.000002878 0.000003715 0.000007721 0.000029765 -0.000004972 -0.000011140 0.000008931 -0.000006211 -0.000003788 0.000002430 -0.000003478 0.000001433 0.000007066 -0.000013592 0.000003166 0.000020049 -0.000003673 0.000008686 -0.000001111 0.000004916 -0.000002798 -0.000005818 -0.000008507 -0.000012359 0.000005804 0.000003745 -0.000014872 -0.000007521 0.000007136 0.000013777 0.000004573 0.000007613 224.1948999999999 AuxInfo=1/0/N:14,15,16,8,11,13,6,7,9,10,12,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:28SOON2N2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s2s8;s3s9;s7s10;s1s6;s5s12;s2;s3;s1;s8;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000236664 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:14,15,16,8,11,13,6,7,9,10,12,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:28SOON2N2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s2s8;s3s9;s7s10;s1s6;s5s12;s2;s3;s1;s8;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21008.inp" -scrdir="/scratch/" chk=000236664-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 000236664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000075 0.019772 0.007222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.387734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1169.0576453371 192 444 192 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:14,15,16,8,11,13,6,7,9,10,12,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:28SOON2N2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s2s8;s3s9;s7s10;s1s6;s5s12;s2;s3;s1;s8;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.445831 0.000000 6.949737 2.911919 0.000000 4.689594 5.644457 4.823001 0.000000 4.146296 6.448438 6.050102 1.349513 0.000000 2.880764 3.719999 4.264109 2.512212 2.858848 0.000000 4.186904 4.246507 3.730941 1.399288 2.370561 1.452382 0.000000 3.273103 2.402608 3.759390 3.786624 4.281769 1.426822 2.481152 0.000000 4.667839 1.405299 2.491235 4.239385 5.072297 2.450911 2.841508 1.395485 0.000000 5.571477 2.492027 1.409809 3.694621 4.816418 2.854319 2.449365 2.470045 1.451780 0.000000 5.371573 3.751463 2.413972 2.410196 3.650314 2.491429 1.429812 2.851662 2.461856 1.391729 0.000000 1.845250 4.943941 5.693164 2.847487 2.470490 1.433748 2.442356 2.541531 3.797021 4.284001 3.762012 0.000000 2.812499 6.138861 6.389983 2.371560 1.396008 2.427393 2.718540 3.775375 4.873059 5.026544 4.147299 1.398736 0.000000 6.497778 1.485862 3.059363 6.448235 7.340410 4.738011 5.092059 3.521906 2.450211 3.103745 4.400184 5.977108 7.121779 0.000000 7.577765 3.134751 1.485587 5.772645 6.951473 5.064950 4.678401 4.401082 3.126886 2.437892 3.462961 6.463768 7.225851 3.480097 0.000000 1.897366 5.476010 7.130187 5.357503 4.961746 3.514943 4.753947 3.628637 4.860826 5.836240 5.777710 2.851596 3.785810 6.147128 7.975830 0.000000 2.863273 2.606735 4.639387 4.694418 4.973495 2.193122 3.479628 1.094351 2.152243 3.458243 3.945665 2.818137 4.196068 3.735169 5.129382 3.149504 0.000000 6.329171 4.649835 2.647319 2.607373 3.954204 3.477196 2.180265 3.944802 3.460837 2.163156 1.093329 4.621459 4.749697 5.144218 3.673490 6.742994 5.038715 0.000000 2.957631 7.099623 7.480659 3.318471 2.097411 3.436677 3.808532 4.704089 5.885602 6.111534 5.235746 2.178691 1.093036 8.094765 8.295797 3.974059 4.962986 5.800506 0.000000 6.204720 2.128507 3.733367 6.458539 7.246143 4.686713 5.149807 3.541217 2.782062 3.539539 4.652425 5.794938 6.944323 1.105825 4.428917 5.551293 3.650777 5.440469 7.861735 0.000000 7.127656 2.146219 2.348307 6.321809 7.360320 5.004958 5.041036 3.986738 2.720206 2.814882 4.091055 6.346058 7.350377 1.103522 2.911673 6.824321 4.447593 4.637211 8.378650 1.810934 0.000000 7.182592 2.066536 3.845235 7.467468 8.336306 5.651418 6.092125 4.339991 3.330760 4.049530 5.396308 6.843339 8.050450 1.099900 3.912367 6.840824 4.365182 6.124272 8.997802 1.806466 1.814547 0.000000 7.246937 2.459981 2.145920 6.179179 7.242097 5.020932 4.953078 4.103387 2.856327 2.719648 3.939704 6.376586 7.307819 2.963697 1.104806 7.639230 4.629749 4.398285 8.344745 4.005173 2.710479 3.195774 0.000000 8.625025 3.914411 2.068276 6.645532 7.879849 6.080799 5.612342 5.406066 4.073946 3.327364 4.301642 7.496177 8.228928 3.905034 1.099984 8.921083 6.116798 4.330395 9.309139 4.869807 3.143872 4.190454 1.813226 0.000000 7.606591 3.818287 2.130706 5.506112 6.666123 5.076106 4.564434 4.629832 3.554775 2.748657 3.424051 6.400842 7.030352 4.434665 1.105660 8.244090 5.409007 3.504726 8.076454 5.346243 3.949393 4.891872 1.811345 1.806606 0.000000 2.439612 6.072432 8.006196 6.428704 5.977003 4.503832 5.805315 4.445600 5.651362 6.749222 6.797846 3.810386 4.730627 6.713330 8.770231 1.101101 3.759471 7.790304 4.774481 6.082490 7.497266 7.279475 8.331539 9.709117 9.070603 0.000000 2.492806 6.191170 7.505235 5.211804 4.691126 3.835547 4.847120 4.244287 5.429740 6.205960 5.948128 3.038578 3.608242 6.761481 8.489388 1.099798 3.990311 6.810756 3.666074 6.101112 7.324145 7.544869 8.274232 9.409992 8.738351 1.804650 0.000000 2.503724 4.573486 6.310227 5.247140 5.131589 3.206692 4.421562 3.000339 4.063904 5.098611 5.226533 3.020272 4.133388 5.114816 7.182985 1.100341 2.538993 6.221445 4.571660 4.468812 5.804571 5.815101 6.828018 8.076209 7.562636 1.803650 1.809031 0.000000 C11H12N2O2S 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 0 224.1948999999999 AuxInfo=1/0/N:14,15,16,8,11,13,6,7,9,10,12,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:28SOON2N2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s2s8;s3s9;s7s10;s1s6;s5s12;s2;s3;s1;s8;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7511872 0.3182256 0.2386505 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= 7750 NPrTT= 39152 LenC2= 6998 LenP2D= 22998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.77D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1083.15999196762 -1083.20735737000 -0.047365402383 -1083.31657470796 -0.109217337962 -1083.32099016480 -0.004415456836 -1083.33852591922 -0.017535754422 -1083.34046359861 -0.001937679390 -1083.34063335431 -0.000169755700 -1083.34065509765 -0.000021743341 -1083.34065872558 -0.000003627927 -1083.34082096231 -0.000162236736 -1083.34082081513 0.000000147187 -1083.34082105523 -0.000000240105 -1083.34082124646 -0.000000191232 -1083.34082125489 -0.000000008429 -1083.34082125558 -0.000000000689 -1083.34082125568 -0.000000000098 -1083.34082125565 0.000000000027 -1083.34082125567 -0.000000000013 -1083.34082126 18 1.079062594497e+03 -4.881903203438e+03 1.550442142348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255510. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.26D-15 1.15D-09 XBig12= 6.25D+02 1.52D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 2.05D+02 2.16D+00. 84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 8.58D-01 7.17D-02. 84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 6.52D-04 1.92D-03. 67 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 1.38D-07 3.95D-05. 9 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 1.24D-11 3.04D-07. 3 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 2.08D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.062 -8.662 174.805 2.019 2.944 91.205 459.852 -45.045 384.821 16.727 33.045 160.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1492S 2017-12-15T22:45:28.000+01:00 -88.09944 -18.80422 -18.80015 -14.03979 -14.03842 -9.99069 -9.98717 -9.96370 -9.96050 -9.95758 -9.95592 -9.95239 -9.94699 -9.93306 -9.92987 -9.92771 -7.70015 -5.72377 -5.71896 -5.70849 -0.98680 -0.96572 -0.94076 -0.80776 -0.77598 -0.73450 -0.71077 -0.70190 -0.65490 -0.64992 -0.61688 -0.59050 -0.58547 -0.55066 -0.50079 -0.49537 -0.47547 -0.45735 -0.43257 -0.42868 -0.42041 -0.41246 -0.41050 -0.39824 -0.39451 -0.39264 -0.39089 -0.38011 -0.37451 -0.35616 -0.34275 -0.32372 -0.31202 -0.30440 -0.28207 -0.27550 -0.26314 -0.24168 -0.23117 -0.22166 -0.21312 -0.18531 -0.11312 -0.07342 -0.04508 -0.00696 0.00433 0.01143 0.02716 0.03852 0.08316 0.09400 0.10514 0.10898 0.11786 0.12350 0.13072 0.13816 0.14410 0.14531 0.15092 0.15752 0.16004 0.16265 0.16808 0.18107 0.18935 0.20407 0.21164 0.21380 0.22550 0.23307 0.23721 0.24184 0.25387 0.25829 0.26393 0.27516 0.28146 0.29033 0.30214 0.30644 0.31323 0.31653 0.33125 0.34522 0.35120 0.36529 0.36968 0.38917 0.39280 0.40284 0.40900 0.41021 0.42395 0.42818 0.44516 0.45794 0.48288 0.48751 0.49139 0.50630 0.52231 0.53272 0.54153 0.55844 0.56914 0.59084 0.59403 0.60799 0.63159 0.63798 0.65202 0.67050 0.70154 0.73727 0.75802 0.78210 0.80619 0.81539 0.82062 0.84263 0.85033 0.87405 0.89807 0.90823 0.92918 0.93082 0.93992 0.96528 0.98779 1.00615 1.02855 1.06143 1.06179 1.06823 1.07908 1.09470 1.10503 1.11759 1.12648 1.13577 1.15794 1.16198 1.18787 1.22806 1.32070 1.36540 1.40464 1.49828 1.70448 1.74122 5.13176 5.16337 5.18485 7.46598 22.25033 22.46507 22.49899 22.51723 22.53069 22.56557 22.57206 22.62040 22.70322 22.71233 22.76281 31.43359 31.54734 41.53034 41.54623 191.71976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.198760 -0.291336 -0.294340 -0.072268 -0.042636 0.535104 -0.080723 -0.536447 0.232082 0.230023 -0.446113 -0.276052 -0.352814 -0.529467 -0.527996 -0.843752 0.284917 0.286362 0.271144 0.226487 0.261780 0.236739 0.252248 0.237061 0.231699 0.261406 0.275466 0.272666 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 S O O N N C C C C C C C C C C C 0.198760 -0.291336 -0.294340 -0.072268 -0.042636 0.535104 -0.080723 -0.251530 0.232082 0.230023 -0.159751 -0.276052 -0.081670 0.195538 0.193012 -0.034214 0.00000 1.30584645e+00 -1.96475777e+00 2.53343731e-01 2.35061754e+02 -8.66228702e+00 1.74805453e+02 2.01853103e+00 2.94439018e+00 9.12051570e+01 -6.9925 0.0012 0.0012 0.0019 3.5517 8.0814 43.3137 52.8365 65.2754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.3036 52.8174 65.2739 105.5817 112.5093 126.9462 132.6698 152.3653 160.1689 167.6238 195.0352 217.1003 242.2498 274.9305 315.6875 334.6931 362.9113 402.0108 425.6393 447.5316 489.4933 577.8319 583.8472 595.4088 637.6376 660.9112 671.3998 718.5903 746.7364 781.6244 826.3457 889.5579 898.0388 902.9028 912.9918 945.2131 956.5767 968.0133 989.1459 1039.0168 1090.5450 1111.4088 1114.3906 1132.2534 1146.6482 1151.3562 1176.3989 1195.7874 1214.7809 1271.8295 1329.1878 1342.2792 1365.7249 1414.6672 1425.5393 1439.0634 1444.6258 1459.1241 1460.9243 1461.5458 1471.5089 1476.1089 1486.6084 1501.1629 1521.3337 1620.7057 2978.3832 2981.9843 3013.3145 3076.9053 3083.4159 3129.1036 3132.0668 3135.9716 3141.1676 3158.9676 3174.1977 3178.7226 3.3907 4.1209 3.6428 3.4789 2.9769 2.7447 1.3976 2.1710 1.1637 1.2399 4.0628 4.0965 5.1463 6.5836 7.4831 6.6112 6.9402 5.4016 7.9494 7.5111 3.6974 8.1404 5.1668 6.1488 7.1538 6.5925 7.5145 5.9968 4.1880 4.3455 5.8053 5.6236 1.5238 1.5287 1.4745 5.8862 6.5044 1.1809 1.2827 3.7948 5.1396 1.2465 1.2659 5.4205 1.4698 1.4830 2.4056 2.7522 1.4631 2.4906 4.1258 1.2154 3.4812 2.4753 1.2308 1.4209 1.0607 1.0628 1.1031 1.0599 4.1070 1.0626 1.0575 6.5879 8.6902 7.4062 1.0304 1.0312 1.0279 1.1049 1.1033 1.1029 1.1037 1.1052 1.1051 1.0917 1.0931 1.0927 0.0037 0.0068 0.0091 0.0228 0.0222 0.0261 0.0145 0.0297 0.0176 0.0205 0.0911 0.1138 0.1779 0.2932 0.4394 0.4363 0.5385 0.5143 0.8485 0.8863 0.5220 1.6014 1.0377 1.2843 1.7137 1.6966 1.9958 1.8244 1.3759 1.5642 2.3356 2.6219 0.7241 0.7342 0.7242 3.0985 3.5067 0.6520 0.7394 2.4137 3.6013 0.9072 0.9263 4.0942 1.1386 1.1583 1.9615 2.3187 1.2721 2.3736 4.2947 1.2902 3.8257 2.9187 1.4736 1.7337 1.3042 1.3331 1.3872 1.3339 5.2397 1.3642 1.3769 8.7469 11.8502 11.4619 5.3853 5.4025 5.4990 6.1632 6.1803 6.3623 6.3793 6.4036 6.4242 6.4186 6.4890 6.5050 1.3896 0.8854 1.4295 3.8821 6.6984 7.5812 2.4446 0.0757 0.2856 0.1169 2.0909 5.6978 6.8353 12.2445 4.9328 3.7364 1.7958 1.6602 2.9356 9.1330 4.3854 1.3873 3.5890 6.9306 2.0471 15.8788 3.0382 11.6106 14.9022 1.0703 0.5647 16.3979 0.9185 1.9949 65.0035 105.6746 23.5935 4.8181 19.2900 3.9578 69.6640 28.9098 8.5177 31.4361 13.7965 5.1259 71.3908 45.0514 10.2025 150.4322 56.4305 2.6039 19.1956 34.3708 0.4638 9.3866 17.7629 16.0607 24.5187 13.3266 182.6505 13.3079 31.3628 32.0566 12.4426 11.5522 71.0681 69.8800 24.7802 24.4852 20.7504 21.3741 16.7822 13.3979 8.0748 1.8216 2.4920 2.2993 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.03 -0.07 0.04 0.00 0.03 0.02 0.03 -0.06 0.00 -0.04 0.06 0.00 -0.05 0.07 0.02 -0.02 0.02 0.01 -0.02 0.03 0.03 -0.02 0.03 0.03 0.00 0.02 0.02 0.01 -0.01 0.01 0.00 0.01 0.03 -0.03 -0.01 0.01 -0.04 0.02 0.08 0.05 0.01 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