Gaussian 09 GINC-KIMIK2073 CBGUSER 000286456 EM64L-G09RevD.01 27-Mar-2018 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 279.07989999999984 0 1 AuxInfo=1/0/N:19,18,15,14,11,5,13,16,17,10,8,9,12,7,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:29ClClNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s3s4;s3;s6;s7;s8s9;s4s5;s1s7;s9;s8;s10;s12;s2s13s16;s14;s15s18;s5;s5;s11;s11;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15832.inp" -scrdir="/scratch/" chk=000286456.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 000286456 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 R32 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 18 18 19 12 17 5 6 7 6 11 11 20 21 8 9 12 10 14 10 13 15 22 23 16 17 24 18 25 19 26 17 27 19 28 29 1.7216 1.7206 1.5008 1.4521 1.3911 1.3067 1.4863 1.5566 1.1079 1.1078 1.4615 1.4365 1.4205 1.4129 1.407 1.4701 1.4034 1.41 1.1092 1.1091 1.3919 1.3912 1.0957 1.3919 1.0946 1.3925 1.0916 1.3967 1.0939 1.402 1.089 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 3 11 11 20 3 3 4 3 3 9 6 6 10 7 7 10 8 8 9 4 4 4 5 5 22 1 1 7 9 9 17 8 8 18 10 10 19 12 12 17 2 2 13 14 14 19 15 15 18 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 7 11 11 20 21 20 21 21 4 8 8 9 12 12 10 14 14 10 13 13 9 15 15 5 22 23 22 23 23 7 16 16 17 24 24 18 25 25 19 26 26 17 27 27 13 16 16 19 28 28 18 29 29 107.5722 128.8843 123.5434 109.5337 102.635 110.6853 110.6935 111.4507 111.4531 109.7632 113.6395 118.2277 128.1328 117.9721 124.1118 117.9161 119.3292 119.8409 120.8298 120.7434 119.3589 119.8977 120.1841 118.1165 121.6994 106.6196 109.1113 109.1252 112.2761 112.286 107.3673 122.1069 115.8827 122.0105 120.6273 119.8004 119.5722 119.9961 119.3142 120.6897 120.8429 119.7645 119.3926 118.7604 120.6732 120.5663 119.4811 119.1921 121.3268 119.7136 120.1628 120.1236 120.5011 119.7641 119.7349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 6 7 7 7 5 5 7 7 5 5 6 6 11 11 6 6 6 3 3 3 20 20 20 21 21 21 3 3 4 4 3 3 12 12 3 3 9 9 6 6 14 14 6 6 10 10 7 7 13 13 7 7 10 10 8 8 9 9 1 1 7 7 9 9 24 24 8 8 25 25 10 10 26 26 12 12 27 27 14 14 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 11 20 21 11 20 21 4 8 4 8 9 12 9 12 3 8 5 22 23 4 22 23 4 22 23 4 22 23 10 14 10 14 10 13 10 13 1 16 1 16 9 15 9 15 18 25 18 25 8 15 8 15 17 24 17 24 19 26 19 26 17 27 17 27 2 16 2 16 19 28 19 28 18 29 18 29 2 13 2 13 15 29 15 29 0.035 -118.9932 119.0699 179.9493 60.9211 -61.0158 -0.0333 179.9838 -179.9533 0.0639 -179.9636 0.0412 -0.0616 179.9432 0.0147 179.9955 0.0091 -121.464 121.5019 -0.0272 119.4126 -119.4896 118.4638 -122.0964 -0.9986 -118.5289 0.9108 122.0086 -0.0237 179.9736 179.9963 -0.0064 0.0209 -179.9837 -179.9836 0.0118 -0.031 179.9865 179.9739 -0.0087 -0.0136 179.992 179.9892 -0.0053 -179.9934 0.0075 0.0039 -179.9953 0.0159 -179.9898 -179.9795 0.0148 -0.0066 -179.9998 179.9889 -0.0043 0.003 -179.9967 -179.9914 0.0089 -179.9835 0.0116 0.0001 179.9952 -179.996 -0.0023 -0.0028 179.9909 0.0 -179.9992 179.9992 -0.0001 0.0008 -179.9991 -179.9995 0.0005 179.9993 0.0056 0.0041 -179.9895 -0.0024 179.9976 179.9969 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 10153 NPrTT= 51148 LenC2= 8993 LenP2D= 29275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.09D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00934 0.01261 0.01476 0.01599 0.01660 0.01697 0.01755 0.01800 0.01806 0.01975 0.02048 0.02049 0.02063 0.02091 0.02115 0.02121 0.02127 0.02153 0.02160 0.02161 0.02180 0.04182 0.04210 0.05559 0.05908 0.07968 0.08686 0.11056 0.11612 0.14805 0.15801 0.16000 0.16000 0.16007 0.16096 0.16217 0.21920 0.22448 0.22635 0.23530 0.24152 0.24655 0.24949 0.24995 0.25000 0.25039 0.25743 0.26633 0.27575 0.30642 0.32159 0.32686 0.32694 0.32828 0.32897 0.33156 0.33816 0.34167 0.34290 0.34298 0.34598 0.34743 0.34939 0.35902 0.37111 0.38390 0.38518 0.40251 0.41672 0.43438 0.44100 0.44792 0.45055 0.45903 0.46273 0.46757 0.48175 0.50523 0.61927 0.70588 RFO step: Lambda=-3.86762945D-06. 1 2 0.00115599 0.00000054 0.00000034 0.00000004 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 R32 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.47324 3.44234 2.83598 2.69752 2.64480 2.48895 2.82026 2.96317 2.08080 2.08077 2.76527 2.74430 2.70611 2.69513 2.68033 2.79996 2.67823 2.69380 2.08841 2.08839 2.65485 2.64087 2.06145 2.65242 2.06765 2.65585 2.06584 2.65276 2.06461 2.68172 2.06897 2.07004 1.87325 2.25156 2.15838 1.87082 1.78368 1.92859 1.92868 1.96332 1.96331 1.89480 2.02487 2.07449 2.18383 2.06560 2.18479 2.03279 2.08636 2.08003 2.11679 2.09232 2.09255 2.09832 2.08923 2.05009 2.14387 1.87216 1.90830 1.90839 1.95007 1.95011 1.87456 2.16049 1.97466 2.14803 2.11028 2.09935 2.07356 2.09769 2.05581 2.12969 2.11547 2.10597 2.06174 2.07081 2.09477 2.11761 2.09025 2.08102 2.11191 2.08282 2.10092 2.09945 2.10351 2.08567 2.09401 0.00033 -2.09249 2.09317 3.14154 1.04872 -1.04881 -0.00020 3.14144 -3.14143 0.00021 -3.14127 0.00032 -0.00011 3.14148 -0.00005 3.14150 0.00026 -2.11737 2.11798 -0.00036 2.09079 -2.09162 2.06800 -2.12404 -0.02327 -2.06881 0.02234 2.12311 -0.00013 3.14146 3.14151 -0.00009 -0.00005 3.14155 3.14155 -0.00004 0.00008 -3.14154 -3.14152 0.00005 -0.00002 3.14158 3.14158 -0.00001 -3.14159 0.00000 0.00000 3.14159 0.00011 -3.14148 -3.14148 0.00011 0.00001 -3.14155 -3.14159 0.00004 0.00002 -3.14156 -3.14157 0.00003 3.14155 -0.00004 -0.00002 3.14158 -3.14157 0.00003 -0.00001 3.14158 0.00001 -3.14159 -3.14158 0.00000 -0.00001 -3.14159 3.14157 -0.00001 3.14158 -0.00002 -0.00002 3.14157 -0.00001 3.14158 3.14159 -0.00001 -0.00009 -0.00050 0.00019 0.00009 -0.00011 -0.00001 0.00039 -0.00027 0.00000 0.00000 0.00025 0.00021 -0.00050 0.00003 -0.00002 -0.00031 -0.00009 -0.00009 0.00000 0.00000 0.00038 0.00003 0.00008 0.00023 -0.00004 0.00003 0.00009 0.00030 -0.00015 0.00007 0.00001 0.00000 0.00017 -0.00013 -0.00005 0.00014 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00001 -0.00025 0.00001 0.00024 -0.00001 0.00002 -0.00001 -0.00008 0.00025 -0.00017 0.00008 0.00011 -0.00019 0.00004 0.00029 -0.00033 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00036 0.00022 0.00014 -0.00011 0.00002 0.00009 -0.00004 0.00007 -0.00004 -0.00011 -0.00006 0.00016 -0.00023 0.00017 0.00005 -0.00015 0.00006 0.00009 0.00008 -0.00003 -0.00005 -0.00006 0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 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0.00109 0.00006 -0.00079 0.00012 0.00067 0.00045 -0.00014 -0.00031 -0.00024 0.00025 -0.00002 -0.00010 0.00019 -0.00039 -0.00003 0.00026 -0.00032 0.00009 0.00003 0.00002 -0.00004 -0.00007 -0.00004 0.00001 0.00004 -0.00003 0.00003 -0.00004 -0.00015 0.00004 0.00008 -0.00005 0.00026 0.00032 0.00019 0.00050 -0.00013 -0.00026 0.00005 0.00003 0.00004 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 3.47288 3.44059 2.83655 2.69787 2.64468 2.48893 2.82121 2.96213 2.08083 2.08080 2.76574 2.74485 2.70489 2.69511 2.68019 2.79937 2.67815 2.69359 2.08841 2.08839 2.65566 2.64077 2.06153 2.65280 2.06755 2.65587 2.06599 2.65329 2.06404 2.68167 2.06894 2.07001 1.87354 2.25126 2.15838 1.87126 1.78380 1.92891 1.92897 1.96289 1.96288 1.89495 2.02416 2.07458 2.18444 2.06534 2.18537 2.03248 2.08608 2.08088 2.11622 2.09257 2.09279 2.09783 2.08942 2.05100 2.14276 1.87202 1.90816 1.90821 1.95031 1.95033 1.87456 2.15920 1.97503 2.14895 2.10990 2.09947 2.07381 2.09754 2.05634 2.12930 2.11507 2.10554 2.06258 2.06967 2.09585 2.11767 2.08945 2.08115 2.11259 2.08326 2.10078 2.09914 2.10327 2.08592 2.09399 0.00023 -2.09230 2.09278 3.14151 1.04898 -1.04913 -0.00011 3.14147 -3.14141 0.00017 -3.14134 0.00028 -0.00010 3.14152 -0.00008 3.14153 0.00022 -2.11752 2.11802 -0.00027 2.09074 -2.09136 2.06832 -2.12385 -0.02276 -2.06893 0.02208 2.12317 -0.00010 3.14149 3.14148 -0.00011 -0.00003 3.14157 3.14154 -0.00005 0.00007 -3.14157 -3.14150 0.00005 -0.00002 3.14157 3.14157 -0.00002 -3.14158 0.00000 0.00001 -3.14159 0.00009 -3.14151 -3.14151 0.00008 0.00002 -3.14156 -3.14158 0.00003 0.00002 -3.14156 -3.14157 0.00003 3.14154 -0.00005 -0.00002 3.14158 -3.14158 0.00002 0.00000 -3.14159 0.00000 3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14158 -0.00001 3.14158 -0.00002 -0.00002 3.14156 -0.00001 3.14158 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000504 0.000116 0.005912 0.001156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.408856e-06 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 R32 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 18 18 19 12 17 5 6 7 6 11 11 20 21 8 9 12 10 14 10 13 15 22 23 16 17 24 18 25 19 26 17 27 19 28 29 1.838 1.8216 1.5007 1.4275 1.3996 1.3171 1.4924 1.568 1.1011 1.1011 1.4633 1.4522 1.432 1.4262 1.4184 1.4817 1.4173 1.4255 1.1051 1.1051 1.4049 1.3975 1.0909 1.4036 1.0942 1.4054 1.0932 1.4038 1.0925 1.4191 1.0948 1.0954 -DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 5 5 6 6 3 3 3 11 11 20 3 3 4 3 3 9 6 6 10 7 7 10 8 8 9 4 4 4 5 5 22 1 1 7 9 9 17 8 8 18 10 10 19 12 12 17 2 2 13 14 14 19 15 15 18 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 7 11 11 20 21 20 21 21 4 8 8 9 12 12 10 14 14 10 13 13 9 15 15 5 22 23 22 23 23 7 16 16 17 24 24 18 25 25 19 26 26 17 27 27 13 16 16 19 28 28 18 29 29 107.3294 129.0046 123.666 107.1901 102.1971 110.5002 110.5051 112.4899 112.4892 108.564 116.0165 118.8594 125.1241 118.35 125.1795 116.4705 119.5398 119.1769 121.2833 119.881 119.8943 120.2247 119.7038 117.4616 122.8345 107.2668 109.3378 109.3425 111.7309 111.7329 107.4046 123.7871 113.1399 123.0731 120.9099 120.284 118.8062 120.1885 117.7891 122.0224 121.2078 120.6633 118.129 118.6486 120.0213 121.3301 119.7624 119.2339 121.0037 119.3367 120.3739 120.2895 120.5222 119.5 119.9778 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 6 7 7 7 5 5 7 7 5 5 6 6 11 11 6 6 6 3 3 3 20 20 20 21 21 21 3 3 4 4 3 3 12 12 3 3 9 9 6 6 14 14 6 6 10 10 7 7 13 13 7 7 10 10 8 8 9 9 1 1 7 7 9 9 24 24 8 8 25 25 10 10 26 26 12 12 27 27 14 14 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 11 20 21 11 20 21 4 8 4 8 9 12 9 12 3 8 5 22 23 4 22 23 4 22 23 4 22 23 10 14 10 14 10 13 10 13 1 16 1 16 9 15 9 15 18 25 18 25 8 15 8 15 17 24 17 24 19 26 19 26 17 27 17 27 2 16 2 16 19 28 19 28 18 29 18 29 2 13 2 13 15 29 15 0.0187 -119.8909 119.9297 179.9968 60.0873 -60.0921 -0.0112 179.9914 -179.9908 0.0118 -179.9815 0.0183 -0.0066 179.9933 -0.0028 179.9945 0.015 -121.3162 121.3513 -0.0204 119.7933 -119.841 118.4876 -121.6988 -1.3331 -118.5339 1.2798 121.6455 -0.0076 179.9923 179.9952 -0.0049 -0.0026 179.9974 179.9976 -0.0024 0.0044 -179.9968 -179.9957 0.003 -0.001 179.999 179.9991 -0.0008 -179.9998 0.0001 0.0001 -180.0 0.0062 -179.9938 -179.9938 0.0062 0.0003 -179.9977 -179.9997 0.0023 0.001 -179.9981 -179.999 0.002 179.9975 -0.002 -0.0014 179.9991 -179.9988 0.0014 -0.0008 -180.0006 0.0006 180.0002 -179.9993 0.0003 -0.0003 -179.9999 179.9988 -0.0008 179.9994 -0.0009 -0.0011 179.9986 -0.0005 179.9991 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.07989999999984 AuxInfo=1/0/N:19,18,15,14,11,5,13,16,17,10,8,9,12,7,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:29ClClNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s3s4;s3;s6;s7;s8s9;s4s5;s1s7;s9;s8;s10;s12;s2s13s16;s14;s15s18;s5;s5;s11;s11;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.323360 0.000000 3.130760 5.927716 0.000000 5.177303 8.052427 2.310312 0.000000 2.905077 7.001333 1.500815 2.440361 0.000000 4.578994 6.802318 1.452086 1.306661 2.382625 0.000000 2.753426 4.537593 1.391149 3.617545 2.609415 2.505254 0.000000 5.489229 6.458438 2.500389 2.490308 3.759182 1.461473 2.914853 0.000000 4.060624 4.004897 2.423551 4.164146 3.870570 2.867913 1.436529 2.499229 0.000000 5.280064 5.174987 2.840755 3.724209 4.321413 2.480952 2.526641 1.412907 1.470096 0.000000 4.454566 8.290410 2.386915 1.486284 1.556573 2.283661 3.760081 3.718443 4.737607 4.719839 0.000000 1.721565 3.981617 2.483902 4.792560 3.129950 3.825711 1.420543 4.334008 2.447924 3.805813 4.579245 0.000000 4.509374 2.692946 3.704514 5.566527 5.055105 4.271296 2.451516 3.773334 1.403390 2.487452 6.073565 2.789832 0.000000 6.858263 7.626469 3.789754 2.974655 4.861027 2.482291 4.321691 1.406957 3.794692 2.452221 4.427550 5.740963 4.939478 0.000000 6.548086 5.356333 4.250750 4.906063 5.728475 3.760504 3.821110 2.421184 2.515491 1.410004 6.039573 4.963414 2.910573 2.798669 0.000000 2.644469 2.693593 3.751450 6.048524 4.521105 4.964704 2.459977 5.171204 2.832303 4.302245 5.952035 1.391895 2.430295 6.547105 5.172096 0.000000 3.951878 1.720639 4.207214 6.353782 5.307055 5.124444 2.816954 4.926681 2.427772 3.768546 6.571320 2.399730 1.391160 6.192511 4.301711 1.396652 0.000000 7.856406 7.732920 4.924205 4.364735 6.133432 3.758425 5.171079 2.423852 4.296941 2.826940 5.807801 6.547283 5.151797 1.391908 2.426154 7.129180 6.513139 0.000000 7.717314 6.706450 5.103633 5.160210 6.492507 4.251686 4.963890 2.790217 3.791244 2.437269 6.490134 6.215189 4.303003 2.416084 1.392469 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74381 1.22404 0.97456 1.00901 1.08964 0.92032 1.80047 1.78629 1.80253 0.22697 0.22789 0.22756 0.90036 0.72247 0.91831 0.86733 0.58159 0.96613 0.74381 1.22405 0.97434 1.00980 1.08693 0.92450 1.79450 1.79204 1.80255 0.22750 0.22767 0.22760 0.82411 0.79301 0.91823 0.75665 0.71324 0.96702 1.15918 0.83102 0.81657 0.74828 0.95766 0.94683 1.17338 0.14096 0.11974 0.43513 1.15976 0.83030 0.88079 0.75788 1.11652 0.88413 0.91060 0.30728 -0.06053 0.28160 1.17434 0.81419 0.73352 0.63662 0.92872 0.73224 0.96438 0.11386 0.04518 0.23226 1.17445 0.81370 0.77938 0.30664 0.79880 0.94483 0.80465 0.20101 -0.00968 0.20242 1.17428 0.81384 0.75696 0.30622 0.88702 0.88743 0.82779 -0.16376 -0.03774 0.17868 1.17426 0.81375 0.75220 0.45320 0.94183 0.89872 0.80150 -0.17334 -0.12446 0.21673 1.17425 0.81377 0.74747 0.45351 0.91907 0.90343 0.81459 -0.14936 -0.22974 0.22945 1.17430 0.81372 0.75219 0.44154 0.91057 0.93600 0.77867 -0.17246 -0.15707 0.21892 1.17433 0.81416 0.73370 0.66711 0.81324 0.87021 0.95615 0.10796 0.12317 0.25093 1.17427 0.81388 0.73779 0.66794 0.92627 0.81235 0.88402 0.05963 -0.01089 0.27729 1.17428 0.81393 0.74431 0.54790 0.91167 0.94871 0.78739 -0.01085 0.18418 0.22679 1.17436 0.81396 0.75409 0.56651 0.93174 0.95260 0.74061 0.13019 0.10829 0.21593 1.17432 0.81398 0.75044 0.54102 0.94117 0.92845 0.76791 0.08375 0.11128 0.23951 1.17432 0.81398 0.74829 0.53679 0.94771 0.89975 0.79060 0.14467 -0.00252 0.21038 1.17430 0.81393 0.74140 0.66098 0.89388 0.86538 0.85909 0.00332 -0.02665 0.25644 1.17437 0.81410 0.75484 0.52890 0.94720 0.92462 0.75351 0.14121 -0.04621 0.24051 1.17438 0.81406 0.75518 0.52849 0.92631 0.94679 0.74717 0.00312 0.12797 0.23567 0.51184 0.23557 0.51185 0.23552 0.51216 0.25150 0.51218 0.25145 0.51446 0.24917 0.51051 0.20977 0.52087 0.25936 0.50813 0.21638 0.51807 0.24283 0.51793 0.24693 -0.4305 0.1580 0.0001 0.4585 -126.0195 -110.4196 -126.3099 10.9819 -0.0015 -0.0005 -5.1032 10.4968 -5.3936 10.9819 -0.0015 -0.0005 -164.2301 16.8665 0.0111 -66.4094 -21.3813 -0.0007 -42.4043 12.0841 0.0163 -0.0035 -4454.6001 -3040.5910 -148.4241 280.3834 0.2140 173.7257 -0.0049 0.2393 0.0215 -1380.6777 -840.5788 -583.3788 0.0094 0.0635 20.5738 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 0 279.07989999999984 AuxInfo=1/0/N:19,18,15,14,11,5,13,16,17,10,8,9,12,7,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:29ClClNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s3s4;s3;s6;s7;s8s9;s4s5;s1s7;s9;s8;s10;s12;s2s13s16;s14;s15s18;s5;s5;s11;s11;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.477902 0.000000 3.282951 6.079506 0.000000 5.348583 8.210236 2.328466 0.000000 3.042198 7.156020 1.500734 2.464811 0.000000 4.706328 6.934293 1.427469 1.317095 2.359253 0.000000 2.890689 4.681157 1.399568 3.639982 2.618182 2.492280 0.000000 5.629188 6.592500 2.489051 2.468566 3.745297 1.463319 2.911948 0.000000 4.196869 4.123636 2.449083 4.194255 3.895861 2.881887 1.452219 2.514682 0.000000 5.429718 5.298889 2.855475 3.731596 4.335659 2.496646 2.539344 1.426201 1.481673 0.000000 4.601106 8.447032 2.388580 1.492417 1.568043 2.263608 3.771663 3.693039 4.761396 4.725033 0.000000 1.837960 4.095039 2.513730 4.841482 3.169145 3.828627 1.432011 4.341835 2.452244 3.819536 4.623721 0.000000 4.628801 2.792597 3.744845 5.610812 5.095979 4.299135 2.483776 3.806418 1.417257 2.513590 6.113401 2.797389 0.000000 7.003685 7.777702 3.778902 2.917028 4.837618 2.485304 4.329746 1.418368 3.825931 2.479245 4.376712 5.760118 4.992170 0.000000 6.720836 5.499543 4.280458 4.903957 5.755432 3.782798 3.860770 2.437457 2.553009 1.425500 6.045074 5.005180 2.968159 2.820585 0.000000 2.716845 2.790438 3.797116 6.109163 4.573326 4.985666 2.494011 5.198106 2.848622 4.330164 6.008933 1.404888 2.438145 6.588985 5.231028 0.000000 4.047126 1.821609 4.258037 6.412602 5.361177 5.155427 2.859548 4.963270 2.448757 3.800904 6.626749 2.415647 1.397487 6.247464 4.365642 1.403779 0.000000 8.026317 7.899906 4.935111 4.319958 6.131077 3.775736 5.202993 2.446226 4.346001 2.864753 5.772063 6.588835 5.225273 1.403601 2.452525 7.194615 6.590743 0.000000 7.895869 6.863204 5.128712 5.139034 6.510133 4.275348 5.005221 2.812120 3.838257 2.466446 6.478807 6.262724 4.373396 2.436335 1.405416 6.601851 5.770877 1.419103 0.000000 2.745419 7.207499 2.149902 3.219462 1.101112 3.108805 2.964009 4.419499 4.299345 4.890744 2.234304 3.202551 5.373857 5.534313 6.297577 4.555394 5.472339 6.796018 7.114874 0.000000 2.744852 7.207693 2.149950 3.219762 1.101094 3.109105 2.964106 4.419853 4.299604 4.891078 2.234282 3.202464 5.374121 5.534690 6.297930 4.555406 5.472508 6.796414 7.115260 1.787971 0.000000 5.072424 9.108624 3.156863 2.130949 2.227846 3.014367 4.489119 4.371296 5.487379 5.433253 1.105138 5.258656 6.820677 4.933465 6.720326 6.639393 7.301752 6.318675 7.092933 2.989806 2.398523 0.000000 5.072701 9.108899 3.157220 2.131003 2.227865 3.014636 4.489458 4.371609 5.487721 5.433606 1.105130 5.258961 6.820997 4.933740 6.720696 6.639677 7.302048 6.318975 7.093282 2.398584 2.989524 1.781370 0.000000 5.717576 2.895726 4.627058 6.255334 6.047861 4.942242 3.476598 4.152134 2.181264 2.734233 6.935173 3.887998 1.090871 5.120994 2.619749 3.415276 2.147581 5.054346 3.968198 6.364994 6.365326 7.641174 7.641486 0.000000 7.363321 8.725965 4.080483 2.554870 4.844414 2.659951 4.915814 2.157778 4.672170 3.450517 4.040191 6.336111 5.933546 1.094155 3.914035 7.311006 7.120349 2.189964 3.444358 5.559147 5.559507 4.489180 4.489385 6.152640 0.000000 6.963165 4.808019 4.946339 5.878294 6.446659 4.683791 4.242924 3.440806 2.803008 2.194681 6.919711 5.156292 2.656467 3.913238 1.093198 5.082540 3.988688 3.429091 2.149178 6.919346 6.919671 7.606083 7.606475 1.943192 5.006958 0.000000 2.775404 2.935810 4.679597 7.008060 5.228327 5.954446 3.474805 6.263927 3.941126 5.422699 6.742573 2.168698 3.433180 7.663534 6.300118 1.092544 2.181556 8.287091 7.680005 5.082938 5.082864 7.323037 7.323298 4.320500 8.356745 6.089397 0.000000 9.063201 8.934937 5.908519 4.984925 7.010828 4.656807 6.269197 3.441303 5.440839 3.959591 6.473458 7.666693 6.296465 2.173214 3.443583 8.289447 7.670706 1.094849 2.186282 7.686201 7.686604 6.949695 6.949965 6.063284 2.537433 4.326897 9.381912 0.000000 8.860283 7.259399 6.196558 6.214587 7.595570 5.370765 5.979036 3.907519 4.716782 3.452702 7.569913 7.167809 5.015353 3.429871 2.165948 7.364656 6.393859 2.183408 1.095420 8.184800 8.185189 8.170731 8.171089 4.402820 4.357250 2.460246 8.417878 2.518656 0.000000 0.3911094 0.2707406 0.1603155 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= 218 219 219 219 219 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 51148 LenC2= 8961 LenP2D= 29071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.51D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 218 219 219 219 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1605.84083394027 -1605.83977573142 0.001058208853 -1606.01142372622 -0.171647994795 -1605.99975752194 0.011666204275 -1606.11969378763 -0.119936265687 -1606.12489824888 -0.005204461256 -1606.12603725107 -0.001139002188 -1606.12626349186 -0.000226240785 -1606.12626949207 -0.000006000216 -1606.12602213183 0.000247360248 -1606.12602147057 0.000000661252 -1606.12602245026 -0.000000979689 -1606.12602267507 -0.000000224808 -1606.12602275741 -0.000000082341 -1606.12602276114 -0.000000003728 -1606.12602276163 -0.000000000487 -1606.12602276169 -0.000000000065 -1606.12602276168 0.000000000013 -1606.12602276 18 1.600906474127e+03 -6.929680351980e+03 2.148134080820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69361378e-01 6.21570547e-02 3.86381127e-05 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 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.026488424 0.044066340 -0.000007393 0.032222453 -0.035714551 -0.000008062 -0.011364552 0.001214777 -0.000045218 -0.017767371 0.001262886 -0.000035188 0.002388259 0.002929313 -0.000027634 0.021631802 0.007580226 0.000042776 -0.006192751 0.001496023 0.000009532 -0.000935485 0.011201320 0.000001474 -0.001295711 0.000140791 0.000006793 0.007531954 0.002348904 0.000003882 -0.005050869 -0.001079792 0.000061501 -0.015540737 -0.030075748 0.000004381 -0.001632162 -0.006195923 -0.000004969 -0.007919751 0.008699688 -0.000006026 0.005014641 -0.006519040 0.000001820 0.005750660 -0.001880060 0.000001024 -0.019789983 0.018558651 0.000007849 -0.010371524 -0.000045957 -0.000004210 -0.000708081 -0.012078855 0.000003264 -0.001194319 -0.001193393 0.004991088 -0.001177441 -0.001204113 -0.004973328 0.000713959 -0.001222107 -0.002092591 0.000708325 -0.001221283 0.002063971 0.003981213 0.002855824 -0.000000614 0.002085822 0.001399913 0.000002703 -0.002127849 -0.001982540 0.000000928 -0.000811277 0.000753090 0.000001302 -0.003973880 -0.000819834 0.000000858 -0.000663770 -0.003274547 0.000000087 0.044066340 0.010033192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1606.13960857932 -1606.13963118600 -0.000022606682 -1606.13962042508 0.000010760922 -1606.13963655917 -0.000016134090 -1606.13963737324 -0.000000814068 -1606.13963743195 -0.000000058717 -1606.13963744095 -0.000000008997 -1606.13963744186 -0.000000000906 -1606.13963744190 -0.000000000041 -1606.13963744189 0.000000000005 -1606.13963744 10 1.600153230264e+03 -6.884666595773e+03 2.126010203463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74384 1.22401 0.97490 1.00951 1.09094 0.92646 1.79895 1.78578 1.80275 0.22747 0.22856 0.22787 0.87620 0.70776 0.91725 0.87734 0.64031 0.98515 0.74383 1.22402 0.97468 1.01013 1.08870 0.92890 1.79357 1.79120 1.80271 0.22799 0.22819 0.22786 0.80685 0.77650 0.91700 0.78303 0.74500 0.98267 1.15917 0.83103 0.81737 0.74096 0.96087 0.95093 1.17161 0.11680 0.12512 0.43176 1.15983 0.83022 0.88560 0.77601 1.10029 0.87866 0.91293 0.30215 -0.04747 0.28502 1.17434 0.81419 0.73545 0.63414 0.92864 0.72723 0.97045 0.11536 0.04546 0.23182 1.17443 0.81372 0.77905 0.29677 0.80898 0.94357 0.80434 0.19354 -0.01480 0.20351 1.17431 0.81387 0.75568 0.33806 0.87917 0.88151 0.82592 -0.16523 -0.02516 0.18433 1.17429 0.81376 0.75125 0.47403 0.93582 0.89663 0.79510 -0.16572 -0.12148 0.21970 1.17429 0.81380 0.74581 0.48357 0.91224 0.89190 0.81198 -0.14125 -0.20793 0.23385 1.17433 0.81375 0.75004 0.46780 0.90071 0.92847 0.77731 -0.18002 -0.15692 0.22113 1.17433 0.81416 0.73361 0.66899 0.80846 0.87151 0.95872 0.10729 0.12492 0.24805 1.17442 0.81389 0.73383 0.71606 0.90473 0.76480 0.87537 0.00941 0.01134 0.27528 1.17430 0.81395 0.74639 0.55244 0.90581 0.95084 0.78181 -0.01314 0.18959 0.22746 1.17438 0.81397 0.75459 0.57461 0.92512 0.95146 0.73649 0.12839 0.10071 0.21719 1.17435 0.81400 0.75036 0.55190 0.93367 0.92302 0.76455 0.08468 0.11266 0.24345 1.17435 0.81400 0.75111 0.54552 0.95142 0.89257 0.78343 0.14907 -0.01164 0.21416 1.17442 0.81394 0.73757 0.69590 0.86844 0.83600 0.84981 -0.02516 -0.03286 0.25461 1.17441 0.81412 0.75465 0.54250 0.94230 0.91710 0.74777 0.13819 -0.03730 0.24304 1.17442 0.81409 0.75542 0.53753 0.91779 0.94099 0.74385 0.00088 0.12368 0.23957 0.51400 0.23013 0.51401 0.23011 0.51359 0.24919 0.51359 0.24918 0.51473 0.23975 0.50964 0.20676 0.51936 0.25997 0.50701 0.21062 0.51512 0.24825 0.51550 0.25198 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 Cl Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.045046 -0.052846 -0.305621 -0.083237 -0.377085 -0.003122 0.337533 0.226626 0.281734 0.303381 -0.510037 -0.279128 -0.329466 -0.376906 -0.352649 -0.263971 -0.172688 -0.236780 -0.248208 0.255868 0.255881 0.237222 0.237231 0.245517 0.283607 0.220669 0.282371 0.236635 0.232513 0.00000 -3.39463605e-01 4.19155840e-02 4.70726819e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8628 0.1065 0.0001 0.8694 -127.6608 -111.0476 -126.9953 10.8607 -0.0012 -0.0012 -5.7596 10.8536 -5.0941 10.8607 -0.0012 -0.0012 -180.3706 16.8443 -0.0148 -75.2126 -19.8834 0.0020 -45.9169 12.4962 -0.0004 -0.0004 -4661.1548 -3109.8161 -149.4982 303.8455 0.1028 186.4301 -0.0466 0.1343 -0.0328 -1432.4141 -877.2632 -597.7804 -0.0246 0.0381 23.8190 0 -1606.1396374 7.372E-9 1.736E-4 -4.2820868,8.0693984,-3.7873116,8.0746592,-0.0008731,-0.0008608 C01 [X(C15H10Cl2N2)] -0.3394636 0.0419156 0.0000471 @ -0.000193325 -0.000004415 0.000000270 -0.000376724 0.000343332 0.000000090 -0.000050829 -0.000088856 -0.000002149 0.000040626 -0.000221503 -0.000002744 -0.000073300 0.000168335 -0.000003761 -0.000157144 -0.000110167 0.000004194 0.000461789 0.000589852 -0.000001235 -0.000077416 -0.000020303 -0.000000196 -0.000171058 -0.000272378 0.000001146 -0.000036350 0.000001198 -0.000000066 0.000416742 0.000270170 0.000003960 -0.000620379 -0.000059117 -0.000000529 -0.000110542 -0.000136030 -0.000000834 0.000088209 0.000184715 -0.000000515 0.000172230 -0.000053577 0.000000067 0.000686570 0.000152901 0.000000516 0.000177099 -0.000408488 0.000000065 -0.000003741 -0.000125736 -0.000000082 -0.000049040 -0.000054350 0.000000042 -0.000032261 0.000037856 -0.000003904 -0.000031030 0.000035792 0.000007302 -0.000003788 0.000011008 -0.000012646 -0.000004587 0.000008569 0.000010640 -0.000050162 -0.000062964 0.000000489 -0.000013937 -0.000075637 -0.000000102 0.000150060 -0.000005754 -0.000000225 -0.000136252 -0.000080670 0.000000055 -0.000003881 -0.000020872 0.000000180 0.000002422 -0.000002908 -0.000000027 279.07989999999984 AuxInfo=1/0/N:19,18,15,14,11,5,13,16,17,10,8,9,12,7,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:29ClClNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s3s4;s3;s6;s7;s8s9;s4s5;s1s7;s9;s8;s10;s12;s2s13s16;s14;s15s18;s5;s5;s11;s11;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000286456 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.07989999999984 0 1 AuxInfo=1/0/N:19,18,15,14,11,5,13,16,17,10,8,9,12,7,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:29ClClNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s3s4;s3;s6;s7;s8s9;s4s5;s1s7;s9;s8;s10;s12;s2s13s16;s14;s15s18;s5;s5;s11;s11;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16299.inp" -scrdir="/scratch/" chk=000286456-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 000286456 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000730 0.000179 0.004822 0.001453 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.658333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1552.3635091123 226 520 226 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 279.07989999999984 AuxInfo=1/0/N:19,18,15,14,11,5,13,16,17,10,8,9,12,7,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:29ClClNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s3s4;s3;s6;s7;s8s9;s4s5;s1s7;s9;s8;s10;s12;s2s13s16;s14;s15s18;s5;s5;s11;s11;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.477901 0.000000 3.282950 6.079506 0.000000 5.348584 8.210236 2.328467 0.000000 3.042198 7.156020 1.500734 2.464812 0.000000 4.706329 6.934294 1.427469 1.317095 2.359253 0.000000 2.890689 4.681156 1.399568 3.639983 2.618183 2.492281 0.000000 5.629188 6.592500 2.489051 2.468565 3.745298 1.463318 2.911948 0.000000 4.196869 4.123636 2.449083 4.194255 3.895862 2.881887 1.452219 2.514682 0.000000 5.429717 5.298889 2.855476 3.731596 4.335659 2.496645 2.539343 1.426201 1.481673 0.000000 4.601106 8.447032 2.388580 1.492418 1.568043 2.263608 3.771663 3.693040 4.761397 4.725033 0.000000 1.837960 4.095039 2.513729 4.841482 3.169144 3.828627 1.432011 4.341835 2.452244 3.819536 4.623721 0.000000 4.628801 2.792597 3.744845 5.610812 5.095980 4.299135 2.483776 3.806418 1.417256 2.513589 6.113400 2.797389 0.000000 7.003685 7.777702 3.778902 2.917027 4.837618 2.485304 4.329746 1.418368 3.825932 2.479246 4.376712 5.760118 4.992170 0.000000 6.720836 5.499543 4.280458 4.903956 5.755432 3.782798 3.860769 2.437457 2.553009 1.425500 6.045074 5.005179 2.968158 2.820585 0.000000 2.716844 2.790438 3.797116 6.109163 4.573327 4.985666 2.494011 5.198106 2.848623 4.330164 6.008934 1.404889 2.438145 6.588985 5.231028 0.000000 4.047126 1.821609 4.258037 6.412602 5.361177 5.155427 2.859548 4.963270 2.448757 3.800904 6.626749 2.415647 1.397488 6.247464 4.365642 1.403779 0.000000 8.026317 7.899906 4.935111 4.319958 6.131078 3.775736 5.202993 2.446226 4.346001 2.864753 5.772063 6.588835 5.225273 1.403601 2.452525 7.194615 6.590743 0.000000 7.895869 6.863204 5.128713 5.139034 6.510134 4.275349 5.005221 2.812121 3.838257 2.466447 6.478808 6.262723 4.373395 2.436336 1.405416 6.601851 5.770877 1.419104 0.000000 2.745419 7.207500 2.149902 3.219463 1.101112 3.108806 2.964010 4.419500 4.299345 4.890743 2.234304 3.202550 5.373857 5.534313 6.297577 4.555395 5.472339 6.796019 7.114875 0.000000 2.744853 7.207693 2.149950 3.219762 1.101093 3.109104 2.964106 4.419853 4.299604 4.891078 2.234281 3.202464 5.374121 5.534690 6.297929 4.555407 5.472508 6.796414 7.115260 1.787971 0.000000 5.072425 9.108624 3.156863 2.130950 2.227846 3.014368 4.489120 4.371296 5.487380 5.433253 1.105138 5.258656 6.820677 4.933465 6.720326 6.639393 7.301752 6.318676 7.092934 2.989806 2.398522 0.000000 5.072701 9.108899 3.157219 2.131003 2.227865 3.014636 4.489459 4.371609 5.487721 5.433605 1.105130 5.258960 6.820997 4.933740 6.720696 6.639677 7.302048 6.318975 7.093282 2.398584 2.989523 1.781370 0.000000 5.717576 2.895726 4.627058 6.255333 6.047860 4.942242 3.476597 4.152134 2.181263 2.734233 6.935173 3.887998 1.090870 5.120994 2.619749 3.415276 2.147581 5.054346 3.968197 6.364994 6.365325 7.641174 7.641485 0.000000 7.363321 8.725964 4.080483 2.554869 4.844414 2.659951 4.915814 2.157778 4.672169 3.450516 4.040192 6.336110 5.933545 1.094154 3.914034 7.311006 7.120349 2.189964 3.444358 5.559147 5.559506 4.489181 4.489385 6.152639 0.000000 6.963166 4.808019 4.946340 5.878294 6.446660 4.683792 4.242924 3.440806 2.803008 2.194682 6.919711 5.156293 2.656467 3.913238 1.093198 5.082540 3.988689 3.429091 2.149178 6.919347 6.919671 7.606084 7.606475 1.943192 5.006957 0.000000 2.775404 2.935810 4.679597 7.008060 5.228327 5.954446 3.474804 6.263926 3.941125 5.422698 6.742573 2.168699 3.433180 7.663534 6.300117 1.092543 2.181556 8.287090 7.680005 5.082938 5.082864 7.323037 7.323297 4.320500 8.356744 6.089397 0.000000 9.063201 8.934936 5.908519 4.984925 7.010828 4.656807 6.269197 3.441303 5.440839 3.959591 6.473459 7.666693 6.296464 2.173214 3.443583 8.289447 7.670706 1.094849 2.186282 7.686201 7.686604 6.949696 6.949965 6.063284 2.537433 4.326896 9.381911 0.000000 8.860283 7.259399 6.196559 6.214587 7.595570 5.370765 5.979036 3.907520 4.716782 3.452702 7.569914 7.167809 5.015353 3.429872 2.165948 7.364655 6.393859 2.183408 1.095420 8.184800 8.185189 8.170732 8.171089 4.402820 4.357250 2.460245 8.417877 2.518656 0.000000 C15H10Cl2N2 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 0 279.07989999999984 AuxInfo=1/0/N:19,18,15,14,11,5,13,16,17,10,8,9,12,7,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:29ClClNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s3s4;s3;s6;s7;s8s9;s4s5;s1s7;s9;s8;s10;s12;s2s13s16;s14;s15s18;s5;s5;s11;s11;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3911094 0.2707406 0.1603155 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= 10153 NPrTT= 51148 LenC2= 8961 LenP2D= 29071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.51D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 218 219 219 219 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1605.87677783908 -1605.23667209986 0.640105739218 -1605.84046305635 -0.603790956488 -1606.10477630142 -0.264313245065 -1606.11640022245 -0.011623921031 -1606.13749974862 -0.021099526174 -1606.13925902797 -0.001759279349 -1606.13936765872 -0.000108630748 -1606.13942426942 -0.000056610705 -1606.13942851757 -0.000004248142 -1606.13960813637 -0.000179618799 -1606.13960701612 0.000001120250 -1606.13960867785 -0.000001661733 -1606.13960882582 -0.000000147966 -1606.13960896326 -0.000000137444 -1606.13960896845 -0.000000005186 -1606.13960896857 -0.000000000124 -1606.13960896863 -0.000000000063 -1606.13960896859 0.000000000038 -1606.13960897 19 1.600153861012e+03 -6.884668384474e+03 2.126011405381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 402653184 MDV= 73478543 LenX= 73478543 LenY= 73427026 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334856970. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.25D-14 1.11D-09 XBig12= 9.01D+02 1.42D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.25D-14 1.11D-09 XBig12= 2.32D+02 2.98D+00. 87 vectors produced by pass 2 Test12= 1.25D-14 1.11D-09 XBig12= 1.30D+00 1.61D-01. 87 vectors produced by pass 3 Test12= 1.25D-14 1.11D-09 XBig12= 1.71D-03 5.57D-03. 79 vectors produced by pass 4 Test12= 1.25D-14 1.11D-09 XBig12= 5.42D-07 7.03D-05. 20 vectors produced by pass 5 Test12= 1.25D-14 1.11D-09 XBig12= 6.85D-11 7.13D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.11D-09 XBig12= 9.02D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 449 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.915 4.121 257.432 -0.012 0.000 78.275 601.068 42.572 527.631 -0.023 -0.003 123.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2192S 2018-03-27T16:12:34.000+02:00 -100.71908 -100.71110 -14.06194 -13.98512 -9.98980 -9.98664 -9.97982 -9.97597 -9.94951 -9.94913 -9.94273 -9.93838 -9.93491 -9.93213 -9.93164 -9.92358 -9.92308 -9.92039 -9.91707 -9.19829 -9.19005 -7.02424 -7.01595 -7.01012 -7.00994 -7.00193 -7.00176 -0.93149 -0.84598 -0.81591 -0.80566 -0.79481 -0.76116 -0.72797 -0.71605 -0.68653 -0.67791 -0.67078 -0.60515 -0.59079 -0.58363 -0.55518 -0.54340 -0.52100 -0.50050 -0.46507 -0.45859 -0.45183 -0.44343 -0.42622 -0.41408 -0.40687 -0.39756 -0.39263 -0.39126 -0.38340 -0.36443 -0.36218 -0.36001 -0.35300 -0.34859 -0.32871 -0.32282 -0.31733 -0.31482 -0.30031 -0.28379 -0.27612 -0.26548 -0.25554 -0.23124 -0.22374 -0.22147 -0.17952 -0.08962 -0.07464 -0.05374 -0.04937 -0.02343 -0.01007 0.01717 0.05534 0.06709 0.07650 0.08367 0.10619 0.11104 0.12231 0.12725 0.12765 0.12815 0.14328 0.14960 0.15321 0.16297 0.18026 0.19037 0.19332 0.19636 0.20857 0.21698 0.21992 0.23667 0.24359 0.24714 0.24863 0.25895 0.25917 0.26697 0.26980 0.27609 0.28114 0.29411 0.30073 0.30681 0.31360 0.31936 0.32270 0.32971 0.33154 0.34530 0.34741 0.35424 0.36204 0.36714 0.36730 0.37098 0.38419 0.38627 0.39102 0.39917 0.40832 0.41784 0.42068 0.43992 0.44107 0.45649 0.46218 0.46357 0.47763 0.48734 0.49648 0.51101 0.53195 0.53954 0.54249 0.54266 0.55864 0.56712 0.59179 0.61077 0.61378 0.63614 0.64322 0.65541 0.65892 0.66381 0.67530 0.67722 0.69078 0.70002 0.72866 0.74249 0.75283 0.76924 0.81958 0.82788 0.85849 0.87603 0.90603 0.91759 0.92685 0.94419 0.95863 0.96845 0.97427 0.98868 1.00513 1.01527 1.05100 1.05123 1.07454 1.11115 1.13423 1.14317 1.14767 1.16460 1.16782 1.19572 1.21187 1.22431 1.25625 1.26856 1.33131 1.36618 1.42566 1.44752 1.49843 1.59553 5.86361 5.87454 5.89491 5.90135 5.90561 5.97067 8.80589 8.88208 22.22940 22.43020 22.49700 22.52135 22.55038 22.57130 22.60188 22.61499 22.63247 22.66294 22.68102 22.70721 22.73264 22.76342 22.78883 31.50955 31.58728 217.70569 217.79622 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 Cl Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.045014 -0.052803 -0.305796 -0.083076 -0.377027 -0.003199 0.337874 0.226652 0.281566 0.303539 -0.510080 -0.279141 -0.329527 -0.376833 -0.352833 -0.263940 -0.172737 -0.236758 -0.248277 0.255847 0.255861 0.237232 0.237240 0.245482 0.283554 0.220693 0.282357 0.236606 0.232536 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl N N C C C C C C C C C C C C C C C -0.045014 -0.052803 -0.305796 -0.083076 0.134682 -0.003199 0.337874 0.226652 0.281566 0.303539 -0.035608 -0.279141 -0.084045 -0.093280 -0.132139 0.018418 -0.172737 -0.000152 -0.015741 0.00000 3.41009179e-01 -2.27744771e-02 -4.78449733e-05 2.87915389e+02 4.12056471e+00 2.57431635e+02 -1.22005701e-02 -3.28115956e-04 7.82746848e+01 -10.5386 -6.1150 -0.2933 -0.0016 -0.0015 0.0014 18.5412 70.7737 95.8720 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1252 70.7725 95.8711 103.8864 145.8634 148.7249 169.0125 197.4923 201.5520 249.4804 266.2641 278.5639 321.0800 359.9790 409.0451 414.4055 438.2750 448.9495 473.2683 533.2428 535.9198 571.1223 612.3043 626.9528 653.3718 674.4164 717.3722 742.3638 769.8104 774.2020 779.8305 810.2960 834.5063 858.9883 873.7910 889.9282 912.6134 954.0713 974.2413 981.8003 997.0983 1005.3737 1026.4277 1047.6878 1075.0152 1096.1513 1116.5184 1124.2945 1177.7914 1178.8618 1207.3289 1219.5935 1250.3708 1280.8721 1295.8430 1311.2533 1328.5827 1342.7134 1359.0164 1389.8556 1407.6552 1437.6666 1466.9998 1473.0694 1483.5933 1489.1157 1546.9023 1575.5959 1597.0388 1614.6478 1619.9935 3000.6703 3033.5150 3044.9717 3102.4560 3135.2802 3151.5423 3165.1074 3174.5593 3182.2086 3192.2458 8.7846 4.6788 2.7371 2.6515 11.1808 5.3933 7.6233 18.0492 3.9775 5.1305 9.0101 4.1847 13.2424 8.8746 7.8878 6.6667 3.2494 6.7630 4.2889 8.2337 3.9269 3.9578 5.4711 7.2386 4.1262 6.9395 4.8135 8.2168 3.0511 8.1691 1.5323 7.6520 1.2240 1.4273 1.6291 1.4055 7.7698 5.5733 1.3786 4.1430 6.2285 1.3432 5.9596 2.2854 1.6369 3.4550 2.2816 1.7587 1.1512 1.1215 1.9281 1.0786 1.5734 2.0297 1.6214 1.6294 2.6145 2.6431 3.6233 7.7319 4.0846 4.1317 1.6711 1.6187 2.1716 1.2578 7.7998 6.8771 7.4658 8.4145 7.0493 1.0593 1.0589 1.1065 1.1083 1.0860 1.0901 1.0946 1.1001 1.0934 1.0902 0.0017 0.0138 0.0148 0.0169 0.1402 0.0703 0.1283 0.4148 0.0952 0.1881 0.3764 0.1913 0.8043 0.6776 0.7776 0.6745 0.3677 0.8031 0.5660 1.3794 0.6645 0.7606 1.2085 1.6764 1.0378 1.8597 1.4595 2.6680 1.0653 2.8849 0.5490 2.9601 0.5022 0.6205 0.7328 0.6558 3.8127 2.9890 0.7709 2.3530 3.6484 0.7999 3.6993 1.4780 1.1145 2.4459 1.6758 1.3098 0.9409 0.9183 1.6559 0.9452 1.4493 1.9620 1.6042 1.6506 2.7191 2.8076 3.9428 8.7999 4.7687 5.0315 2.1190 2.0695 2.8162 1.6433 10.9966 10.0588 11.2191 12.9251 10.8999 5.6197 5.7410 6.0447 6.2852 6.2897 6.3789 6.4605 6.5318 6.5238 6.5457 0.0066 1.1355 2.8094 0.9279 0.1263 2.5208 0.9661 1.1184 2.4905 3.5948 0.8902 2.0291 3.6803 0.2208 1.6478 5.5395 0.1949 0.8965 0.0163 22.6952 0.5648 18.3668 6.4319 9.6554 17.3107 0.6911 0.3450 42.2108 0.2178 15.7653 80.2161 18.7586 0.3679 27.6396 6.8652 0.6027 12.1719 13.6745 2.2224 28.8344 4.9749 0.6396 7.2680 36.7771 0.0057 5.4859 38.4666 21.7702 0.3796 1.5366 6.2606 0.5359 18.2626 40.7745 44.6355 10.0544 4.1445 66.6383 4.0664 47.4454 9.0619 258.2182 25.8328 10.8793 13.8343 18.3210 79.2388 16.0917 0.8481 112.1350 41.9790 67.5769 31.8815 12.0983 22.3650 2.3862 13.0415 9.6422 21.4767 1.6299 3.2074 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.31 0.00 0.00 -0.19 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