Gaussian 09 GINC-KIMIK2069 CBGUSER 000069434 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 235.62319999999988 0 1 AuxInfo=1/0/N:15,8,12,13,9,10,14,7,11,6,1,4,5,3,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1/rA:28ClSOO1O1C3CCC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s6;s6;;s9s11;s10s11;s1s8;s11;s7;s7;s8;s8;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30899.inp" -scrdir="/scratch/" chk=000069434.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069434 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 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 15 14 3 4 5 6 7 9 10 8 16 17 14 18 19 12 20 13 21 12 13 15 22 23 24 25 26 27 28 1.7785 1.6397 1.4553 1.4566 1.746 1.4193 1.3948 1.3947 1.5241 1.0943 1.0955 1.5229 1.0962 1.097 1.3949 1.0863 1.3949 1.0864 1.3948 1.3949 1.4913 1.0869 1.0868 1.0941 1.0942 1.0954 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 9 3 3 3 8 8 16 7 7 7 14 14 18 6 6 12 6 6 13 12 12 13 9 9 11 10 10 11 1 1 1 8 8 24 11 11 11 26 26 27 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 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 4 5 6 5 6 6 7 9 10 10 8 16 17 16 17 17 14 18 19 18 19 19 12 20 20 13 21 21 13 15 15 11 22 22 11 23 23 8 24 25 24 25 25 26 27 28 27 28 28 108.5263 107.3421 104.8068 120.6982 106.6869 107.7095 119.5154 120.0164 119.9824 120.0012 108.6936 109.9331 108.9755 111.8245 109.3558 108.0165 113.5993 109.2827 108.8655 109.9682 107.7503 107.161 120.0013 121.2841 118.7132 120.0028 121.341 118.6545 120.0017 120.0079 119.9904 119.9988 119.3193 120.6819 119.9943 119.3247 120.6811 112.0109 107.7594 107.3593 111.5443 110.0813 107.8998 111.151 111.1588 110.0696 106.9828 108.6938 108.683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 3 4 4 5 5 2 2 2 2 2 10 10 2 2 9 9 3 3 3 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 6 6 20 20 6 6 21 21 13 13 15 15 12 12 15 15 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 6 6 6 6 6 6 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 7 7 7 9 10 9 10 9 10 8 16 17 12 20 12 20 13 21 13 21 14 18 19 14 18 19 14 18 19 1 24 25 1 24 25 1 24 25 11 22 11 22 11 23 11 23 9 22 9 22 10 23 10 23 26 27 28 26 27 28 66.3108 -65.6562 -179.9973 90.0004 -90.0148 -155.017 24.9678 -24.0826 155.9022 -179.9997 57.304 -60.8993 179.992 -0.4505 0.0072 179.5647 -179.9833 0.4992 0.0015 -179.516 -59.0932 177.7003 60.9638 62.4538 -60.7527 -177.4892 -177.955 58.8385 -57.898 -60.8647 60.02 179.7663 61.9657 -177.1497 -57.4034 178.4487 -60.6667 59.0796 -0.0153 -179.9743 -179.5841 0.4569 -0.0021 179.9775 179.5282 -0.4922 0.0147 179.9731 -179.9359 0.0225 -0.006 -179.9853 179.9446 -0.0347 -149.4002 -30.3505 90.1205 30.6493 149.6989 -89.8301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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= 38027 LenC2= 6799 LenP2D= 21481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.33D-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 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00448 0.00466 0.00737 0.01084 0.01341 0.01639 0.01766 0.02035 0.02155 0.02156 0.02157 0.02157 0.02157 0.02161 0.02454 0.03603 0.04885 0.05496 0.05693 0.05784 0.05834 0.07152 0.07324 0.08736 0.09890 0.10862 0.11957 0.12498 0.12925 0.13418 0.14938 0.15947 0.15999 0.16000 0.16000 0.16005 0.16010 0.16063 0.16156 0.16224 0.17483 0.19937 0.21900 0.22003 0.22163 0.22480 0.23226 0.23812 0.24933 0.24996 0.25192 0.27099 0.29713 0.30501 0.31406 0.33730 0.34076 0.34187 0.34208 0.34236 0.34299 0.34330 0.34367 0.34566 0.34897 0.35177 0.35231 0.35239 0.35885 0.40469 0.42307 0.42664 0.46477 0.46496 0.47309 0.48946 0.57299 0.93300 RFO step: Lambda=-1.27433067D-07. 1 2 3 0.00167164 0.00000127 0.00000000 0.00000101 0.00000014 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.58696 3.53276 3.06340 3.06202 3.53276 2.81109 2.65273 2.65216 2.90008 2.08956 2.09094 2.88896 2.09085 2.09502 2.66763 2.06838 2.66763 2.06823 2.68486 2.68488 2.86698 2.07072 2.07082 2.07680 2.07818 2.08545 2.08546 2.09236 1.88363 1.89865 1.68154 2.09956 1.92623 1.92694 1.96854 2.06145 2.06104 2.16058 1.83293 1.91866 1.91609 1.94030 1.92929 1.92461 1.99132 1.89452 1.89627 1.92146 1.88260 1.87411 2.05027 2.10624 2.12658 2.05057 2.10581 2.12672 2.07302 2.10460 2.10529 2.11606 2.08024 2.08688 2.11587 2.08102 2.08629 1.93319 1.83793 1.82940 1.95648 1.95826 1.94068 1.94800 1.94792 1.93174 1.88849 1.87224 1.87204 1.20911 -1.09596 -3.08742 1.58751 -1.56970 -2.74417 0.38180 -0.38073 2.74525 -3.07723 1.11727 -1.00284 3.12581 -0.00167 0.00079 -3.12669 -3.12598 0.00151 -0.00096 3.12653 -1.09892 3.03473 1.00193 0.97527 -1.17426 3.07613 3.11876 0.96923 -1.06357 -1.17573 0.87150 3.06976 0.95911 3.00635 -1.07858 2.99897 -1.23698 0.96128 0.00046 3.14091 3.12777 -0.01496 -0.00012 -3.14048 -3.12743 0.01539 -0.00147 3.14127 -3.11800 0.02474 0.00130 -3.14153 3.11781 -0.02501 -2.64959 -0.53391 1.54968 0.51754 2.63321 -1.56638 0.00001 0.00007 -0.00008 -0.00006 0.00011 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00008 -0.00004 0.00002 0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00044 -0.00023 -0.00019 0.00032 -0.00008 -0.00006 -0.00007 0.00003 -0.00011 -0.00006 -0.00005 -0.00007 -0.00005 -0.00002 -0.00003 -0.00001 -0.00003 -0.00005 -0.00006 -0.00007 -0.00003 -0.00003 -0.00009 -0.00006 -0.00006 -0.00005 -0.00003 0.00020 0.00040 -0.00071 -0.00030 0.00015 0.00018 0.00036 0.00003 -0.00013 0.00010 0.00011 0.00000 -0.00006 -0.00001 -0.00012 0.00008 0.00007 0.00007 -0.00004 -0.00008 -0.00010 0.00007 -0.00006 0.00003 0.00003 -0.00004 0.00001 0.00003 0.00006 -0.00004 -0.00001 -0.00002 0.00008 -0.00006 -0.00004 0.00009 -0.00005 -0.00002 -0.00008 -0.00012 0.00004 -0.00004 0.00021 0.00007 0.00006 -0.00002 -0.00008 0.00000 -0.00003 -0.00002 -0.00008 -0.00009 -0.00021 0.00005 -0.00026 0.00000 -0.00038 -0.00012 -0.00021 -0.00026 -0.00031 0.00054 0.00021 0.00027 -0.00007 -0.00054 -0.00023 -0.00027 0.00005 0.00009 0.00009 -0.00001 0.00015 0.00015 0.00005 0.00016 0.00016 0.00006 0.00014 0.00004 0.00032 0.00023 0.00013 0.00041 0.00021 0.00011 0.00039 -0.00015 -0.00019 0.00018 0.00014 0.00015 0.00019 -0.00016 -0.00013 0.00005 0.00009 -0.00002 0.00002 -0.00005 -0.00009 0.00002 -0.00002 -0.00082 -0.00083 -0.00085 -0.00089 -0.00091 -0.00092 0.00010 0.00018 -0.00007 -0.00006 0.00027 -0.00009 -0.00003 -0.00003 -0.00004 0.00008 0.00002 -0.00004 0.00003 0.00004 0.00002 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00005 0.00002 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00015 -0.00004 0.00009 0.00009 0.00004 -0.00004 -0.00004 0.00008 -0.00007 0.00006 0.00008 0.00001 -0.00002 -0.00005 -0.00015 -0.00002 0.00006 0.00005 0.00010 -0.00004 -0.00003 0.00010 -0.00007 -0.00004 0.00008 -0.00005 0.00004 -0.00004 0.00000 -0.00003 -0.00002 0.00005 -0.00002 -0.00003 0.00005 -0.00006 -0.00001 0.00008 0.00003 0.00002 -0.00007 -0.00004 -0.00006 0.00000 0.00000 0.00007 0.00004 -0.00023 -0.00016 -0.00019 -0.00020 -0.00025 -0.00022 -0.00027 -0.00012 -0.00017 -0.00041 -0.00041 -0.00044 -0.00033 0.00002 -0.00027 0.00008 0.00035 0.00001 0.00030 -0.00005 -0.00021 -0.00015 -0.00013 -0.00017 -0.00012 -0.00009 -0.00025 -0.00020 -0.00017 0.00010 0.00007 0.00003 0.00000 -0.00002 -0.00007 0.00004 0.00002 -0.00003 0.00015 0.00025 -0.00020 -0.00011 -0.00020 -0.00026 0.00014 0.00009 -0.00007 -0.00016 0.00001 -0.00009 0.00010 0.00015 0.00002 0.00008 -0.00118 -0.00126 -0.00125 -0.00111 -0.00118 -0.00117 0.00010 0.00062 -0.00030 -0.00025 0.00060 -0.00017 -0.00009 -0.00010 -0.00001 -0.00003 -0.00005 -0.00009 -0.00004 0.00000 0.00000 -0.00003 0.00003 -0.00003 -0.00003 -0.00006 -0.00009 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 0.00000 -0.00002 0.00022 0.00037 -0.00086 -0.00034 0.00024 0.00027 0.00040 0.00000 -0.00017 0.00018 0.00004 0.00006 0.00001 0.00000 -0.00014 0.00003 -0.00008 0.00005 0.00002 -0.00003 0.00001 0.00003 -0.00009 0.00013 -0.00004 -0.00008 0.00009 -0.00001 0.00010 -0.00009 -0.00001 -0.00004 0.00005 -0.00001 -0.00006 0.00006 0.00000 -0.00008 -0.00009 -0.00004 0.00007 -0.00002 0.00014 0.00002 0.00000 -0.00002 -0.00008 0.00007 0.00000 -0.00025 -0.00024 -0.00028 -0.00041 -0.00019 -0.00048 -0.00027 -0.00050 -0.00029 -0.00062 -0.00067 -0.00075 0.00022 0.00023 -0.00001 0.00001 -0.00019 -0.00022 0.00003 0.00000 -0.00012 -0.00006 -0.00014 -0.00002 0.00003 -0.00004 -0.00009 -0.00003 -0.00011 0.00024 0.00012 0.00035 0.00023 0.00011 0.00034 0.00025 0.00013 0.00036 0.00000 0.00005 -0.00001 0.00004 -0.00005 -0.00007 -0.00002 -0.00004 -0.00002 -0.00007 -0.00001 -0.00006 0.00004 0.00006 0.00003 0.00006 -0.00200 -0.00209 -0.00209 -0.00200 -0.00209 -0.00209 3.58706 3.53339 3.06311 3.06177 3.53336 2.81092 2.65264 2.65206 2.90007 2.08953 2.09089 2.88887 2.09081 2.09502 2.66763 2.06835 2.66766 2.06820 2.68482 2.68482 2.86690 2.07071 2.07079 2.07677 2.07813 2.08542 2.08545 2.09234 1.88385 1.89902 1.68068 2.09922 1.92647 1.92721 1.96894 2.06145 2.06087 2.16076 1.83297 1.91872 1.91611 1.94030 1.92915 1.92464 1.99124 1.89457 1.89629 1.92143 1.88260 1.87414 2.05018 2.10637 2.12654 2.05049 2.10590 2.12670 2.07312 2.10451 2.10528 2.11601 2.08030 2.08688 2.11581 2.08109 2.08629 1.93311 1.83784 1.82936 1.95655 1.95824 1.94082 1.94803 1.94792 1.93172 1.88841 1.87231 1.87204 1.20886 -1.09620 -3.08770 1.58710 -1.56989 -2.74466 0.38153 -0.38123 2.74496 -3.07785 1.11660 -1.00359 3.12603 -0.00144 0.00079 -3.12668 -3.12618 0.00128 -0.00093 3.12653 -1.09904 3.03467 1.00179 0.97525 -1.17423 3.07608 3.11867 0.96919 -1.06368 -1.17549 0.87162 3.07011 0.95934 3.00645 -1.07824 2.99922 -1.23685 0.96164 0.00046 3.14096 3.12776 -0.01493 -0.00017 -3.14055 -3.12745 0.01535 -0.00149 3.14120 -3.11801 0.02468 0.00134 -3.14147 3.11785 -0.02495 -2.65159 -0.53600 1.54759 0.51554 2.63112 -1.56847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000020 0.006071 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.963110e-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 1 2 2 2 2 3 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 15 14 3 4 5 6 7 9 10 8 16 17 14 18 19 12 20 13 21 12 13 15 22 23 24 25 26 27 28 1.8981 1.8695 1.6211 1.6203 1.8695 1.4876 1.4038 1.4035 1.5347 1.1057 1.1065 1.5288 1.1064 1.1086 1.4116 1.0945 1.4116 1.0945 1.4208 1.4208 1.5171 1.0958 1.0958 1.099 1.0997 1.1036 1.1036 1.1072 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 2 2 9 3 3 3 8 8 16 7 7 7 14 14 18 6 6 12 6 6 13 12 12 13 9 9 11 10 10 11 1 1 1 8 8 24 11 11 11 26 26 27 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 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 4 5 6 5 6 6 7 9 10 10 8 16 17 16 17 17 14 18 19 18 19 19 12 20 20 13 21 21 13 15 15 11 22 22 11 23 23 8 24 25 24 25 25 26 27 28 27 28 28 107.9242 108.7848 96.3451 120.296 110.3648 110.4056 112.7888 118.1125 118.0888 123.7922 105.0191 109.9309 109.7841 111.1712 110.5403 110.2722 114.094 108.5479 108.648 110.0914 107.8649 107.3787 117.472 120.6788 121.8441 117.489 120.654 121.8518 118.7752 120.5846 120.6244 121.2412 119.1891 119.5697 121.2304 119.2338 119.5358 110.7636 105.3055 104.8168 112.0978 112.2001 111.1926 111.6123 111.6075 110.6804 108.2026 107.2716 107.2597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4 5 6 3 3 4 4 5 5 2 2 2 2 2 10 10 2 2 9 9 3 3 3 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 6 6 20 20 6 6 21 21 13 13 15 15 12 12 15 15 12 12 12 13 13 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 6 6 6 6 6 6 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 7 7 7 9 10 9 10 9 10 8 16 17 12 20 12 20 13 21 13 21 14 18 19 14 18 19 14 18 19 1 24 25 1 24 25 1 24 25 11 22 11 22 11 23 11 23 9 22 9 22 10 23 10 23 26 27 28 26 27 69.2771 -62.7938 -176.8963 90.9575 -89.9371 -157.2296 21.8757 -21.814 157.2913 -176.3125 64.0149 -57.4587 179.0958 -0.0959 0.0455 -179.1462 -179.1057 0.0863 -0.0552 179.1368 -62.9637 173.8771 57.4066 55.8788 -67.2804 176.2491 178.6918 55.5326 -60.9379 -67.3645 49.9335 175.8846 54.953 172.251 -61.7979 171.8282 -70.8738 55.0773 0.0265 179.961 179.2082 -0.8574 -0.0069 -179.9365 -179.1886 0.8818 -0.0844 179.9813 -178.6483 1.4174 0.0743 -179.9963 178.6376 -1.433 -151.8101 -30.591 88.7904 29.6527 150.8718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.62319999999988 AuxInfo=1/0/N:15,8,12,13,9,10,14,7,11,6,1,4,5,3,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1/rA:28ClSOO1O1C3CCC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s6;s6;;s9s11;s10s11;s1s8;s11;s7;s7;s8;s8;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.926530 0.000000 3.728482 1.639666 0.000000 5.993408 1.455256 2.514481 0.000000 4.670474 1.456579 2.496781 2.530548 0.000000 5.841165 1.745964 2.683306 2.573969 2.591758 0.000000 3.203846 2.644976 1.419295 3.147570 3.119735 4.037473 0.000000 2.740865 3.951510 2.392453 4.497485 4.469809 5.028875 1.524085 0.000000 5.882828 2.725848 3.488090 3.826525 2.942372 1.394781 4.814912 5.685038 0.000000 6.915810 2.725361 3.487758 2.921244 3.843760 1.394747 4.814514 5.684759 2.415816 0.000000 7.906777 4.535663 5.202310 5.145672 5.168588 2.789699 6.620036 7.307956 2.415922 2.416007 0.000000 6.986154 4.024024 4.700944 4.956760 4.319369 2.415976 6.078280 6.810122 1.394930 2.789671 1.394754 0.000000 7.875860 4.023699 4.700764 4.296551 4.977353 2.415965 6.078026 6.809986 2.789686 1.394930 1.394915 2.415944 0.000000 1.778450 4.465633 2.920415 5.377521 4.755465 5.221855 2.549618 1.522924 5.519683 6.020820 7.185639 6.530634 6.959484 0.000000 9.170216 6.026980 6.638618 6.593407 6.617238 4.281016 8.057778 8.650433 3.781771 3.781712 1.491317 2.499976 2.499895 8.429365 0.000000 2.834657 2.875633 2.066612 3.525286 2.804730 4.396267 1.094299 2.181832 4.981821 5.384864 7.046408 6.323082 6.645329 2.850071 8.500083 0.000000 4.193892 2.888742 2.055641 2.847187 3.536495 4.393186 1.095496 2.151671 5.387764 4.964858 7.032653 6.641351 6.303152 3.483265 8.483396 1.771767 0.000000 2.959117 4.778209 3.337384 5.176587 5.166474 6.016289 2.151255 1.096193 6.693306 6.677978 8.378989 7.861684 7.848728 2.158969 9.735673 2.516522 2.467965 0.000000 3.691072 4.207043 2.641277 4.569008 5.022671 5.070062 2.146472 1.096959 5.853283 5.465668 7.152264 6.854574 6.526793 2.131018 8.435243 3.072536 2.455899 1.764812 0.000000 5.314101 2.891785 3.555087 4.189876 2.592609 2.167748 4.713563 5.587603 1.086325 3.408718 3.391503 2.140550 3.875798 5.270582 4.639451 4.656799 5.412958 6.532577 5.948539 0.000000 7.203816 2.892006 3.555116 2.575814 4.203836 2.168334 4.713514 5.587472 3.409114 1.086353 3.391227 3.875788 2.139937 6.174713 4.638778 5.400778 4.634187 6.504898 5.247763 4.321760 0.000000 7.297532 4.873419 5.486706 5.913202 4.927993 3.396319 6.812689 7.480585 2.147574 3.876529 2.161906 1.086914 3.405492 7.017518 2.718706 6.952844 7.469472 8.520063 7.601179 2.449080 4.962689 0.000000 8.766318 4.872909 5.486347 4.905532 5.933038 3.396245 6.812214 7.480258 3.876445 2.147550 2.161960 3.405368 1.086814 7.717992 2.718453 7.469853 6.926764 8.498626 7.067468 4.962598 2.448162 4.311226 0.000000 2.355226 4.086828 2.630313 5.137513 4.468114 4.505128 2.826891 2.177207 4.681106 5.280148 6.220835 5.577941 6.089533 1.094140 7.411564 3.227402 3.810310 3.078531 2.487807 4.502367 5.562961 6.041517 6.866562 0.000000 2.349784 5.497843 3.908494 6.343677 5.846971 6.158313 3.488748 2.158935 6.435625 6.849259 7.930147 7.341498 7.706810 1.094235 9.090092 3.840961 4.296280 2.478567 2.455771 6.222228 6.967561 7.792423 8.398182 1.769307 0.000000 9.626353 6.503154 6.980056 6.939726 7.274706 4.786729 8.383846 8.870975 4.523242 4.026332 2.145406 3.362159 2.656266 8.706783 1.095385 8.943848 8.747769 9.955373 8.522857 5.455570 4.707031 3.700191 2.471713 7.690705 9.286144 0.000000 9.114146 6.503532 6.981440 7.253271 6.961404 4.786940 8.385309 8.873113 4.025864 4.523998 2.145404 2.655363 3.363091 8.463691 1.095256 8.772978 8.929328 9.964823 8.710666 4.707073 5.456061 2.469932 3.701430 7.405149 9.070753 1.760766 0.000000 9.934548 6.483929 7.304980 6.948766 6.976986 4.768255 8.717151 9.439159 4.265502 4.263993 2.131290 3.016203 3.014013 9.283197 1.094560 9.098458 9.086353 10.508910 9.265976 5.082106 5.079393 3.137532 3.133730 8.293281 10.003484 1.779463 1.779239 0.000000 0.8154672 0.2334963 0.2099454 -9.96091 -9.94898 -9.94740 -9.93845 -9.93478 -9.93439 -9.92488 -9.92464 -9.91911 -9.90503 -9.16795 -7.94187 -6.99333 -6.97991 -6.97955 -5.96104 -5.95989 -5.95715 -1.10881 -0.98057 -0.96895 -0.82330 -0.79961 -0.75756 -0.72337 -0.70901 -0.67984 -0.63994 -0.59677 -0.58191 -0.56269 -0.53336 -0.52379 -0.46858 -0.45643 -0.45022 -0.44027 -0.43025 -0.41943 -0.40904 -0.40323 -0.40139 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5.04648 5.16805 5.18168 5.90529 5.91175 5.93046 7.34242 8.68323 22.27998 22.46021 22.51955 22.55283 22.55908 22.60371 22.62990 22.65208 22.69110 22.78085 41.47810 41.51565 41.55249 191.60098 217.56425 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22407 0.97353 1.01237 1.08002 0.92228 1.80048 1.80259 1.78578 0.22770 0.22750 0.22848 0.89265 0.91923 0.71031 0.91168 0.97597 0.58010 0.74093 1.22754 0.97509 1.00597 1.17548 0.32681 1.79917 1.79947 1.79970 0.20857 0.20792 0.20756 0.73784 0.74340 0.74771 0.51559 0.36391 0.29111 1.13231 0.85939 0.92970 0.95368 0.99775 1.20318 1.25949 0.21856 0.45627 0.45964 1.13254 0.85904 0.95860 1.01559 1.23076 1.00468 1.17014 0.45894 0.29273 0.41690 1.13255 0.85903 0.95937 1.01655 1.22051 1.22789 0.95476 0.44965 0.45242 0.26320 1.17421 0.81391 0.74911 0.53582 0.84439 0.90135 0.93172 -0.04045 0.11297 0.09303 1.17432 0.81423 0.74693 0.59478 0.68753 0.94868 0.98662 -0.02106 0.12508 0.15938 1.17425 0.81422 0.72842 0.59098 0.92496 0.85121 0.90672 0.17347 0.03094 0.17443 1.17437 0.81400 0.75693 0.52729 0.90958 0.82517 0.88980 0.08095 0.07167 0.17487 1.17437 0.81400 0.75699 0.52394 0.89345 0.85899 0.87207 0.01239 0.18978 0.12280 1.17441 0.81398 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0 0 0 0 0 235.62319999999988 AuxInfo=1/0/N:15,8,12,13,9,10,14,7,11,6,1,4,5,3,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1/rA:28ClSOO1O1C3CCC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s6;s6;;s9s11;s10s11;s1s8;s11;s7;s7;s8;s8;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.401865 0.000000 4.001131 1.869458 0.000000 6.508189 1.621084 2.826329 0.000000 5.205677 1.620350 2.841000 2.811341 0.000000 6.280716 1.869457 2.786076 2.869150 2.869272 0.000000 3.346265 2.803931 1.487564 3.381302 3.334063 4.178072 0.000000 2.827992 4.132199 2.398166 4.702209 4.739444 5.152691 1.534655 0.000000 6.297689 2.817546 3.543463 4.110001 3.151571 1.403765 4.895771 5.774690 0.000000 7.285237 2.816960 3.531376 3.150485 4.109617 1.403461 4.922432 5.745837 2.476240 0.000000 8.257337 4.665614 5.228112 5.441830 5.442687 2.796263 6.710196 7.352532 2.468141 2.468020 0.000000 7.357133 4.127568 4.723352 5.245526 4.543943 2.406578 6.145167 6.863521 1.411649 2.836867 1.420764 0.000000 8.208145 4.127252 4.714390 4.542721 5.245815 2.406534 6.166141 6.839495 2.837091 1.411648 1.420777 2.445521 0.000000 1.898136 4.716734 2.943164 5.668763 5.104740 5.382848 2.570578 1.528774 5.655348 6.108360 7.240883 6.613103 6.999635 0.000000 9.517188 6.182369 6.678800 6.907850 6.908669 4.313198 8.164816 8.703993 3.856049 3.856311 1.517142 2.552210 2.552725 8.483754 0.000000 2.901973 3.030189 2.134701 3.821529 2.977503 4.518757 1.105746 2.191703 5.011871 5.491412 7.100972 6.338129 6.719077 2.817859 8.565087 0.000000 4.300137 2.968570 2.133394 2.977762 3.644895 4.529454 1.106475 2.184270 5.463618 5.093315 7.155829 6.722646 6.429083 3.521304 8.631818 1.815155 0.000000 2.962643 4.945058 3.365113 5.343870 5.410630 6.149811 2.158614 1.106432 6.794394 6.745703 8.436708 7.929381 7.888149 2.173352 9.801655 2.560008 2.473574 0.000000 3.798915 4.343626 2.591462 4.703671 5.272872 5.142260 2.161547 1.108637 5.909229 5.467626 7.150595 6.872147 6.501047 2.146182 8.445035 3.092799 2.511177 1.784944 0.000000 5.764373 2.929844 3.608251 4.418502 2.701665 2.176344 4.763268 5.687312 1.094540 3.459073 3.468421 2.195723 3.931341 5.448219 4.746195 4.640216 5.431651 6.641460 6.022515 0.000000 7.535193 2.928499 3.587159 2.699682 4.417150 2.175740 4.811044 5.635612 3.458869 1.094459 3.468310 3.931029 2.195734 6.248131 4.746677 5.511166 4.757738 6.553567 5.239059 4.347944 0.000000 7.670460 4.985917 5.515104 6.214290 5.138625 3.402380 6.877111 7.540237 2.168473 3.932646 2.180791 1.095780 3.439662 7.107498 2.756288 6.953031 7.545526 8.595772 7.630535 2.523727 5.026782 0.000000 9.076559 4.985861 5.501770 5.137638 6.214762 3.402600 6.910757 7.501611 3.932919 2.168997 2.180476 3.439476 1.095828 7.737680 2.756551 7.562488 7.076615 8.528383 7.029057 5.027148 2.524578 4.346659 0.000000 2.431463 4.265259 2.578271 5.404580 4.701556 4.605756 2.785914 2.192950 4.737772 5.355893 6.252268 5.602374 6.127580 1.098998 7.455369 3.055319 3.820025 3.099428 2.579748 4.574128 5.645965 6.060856 6.905494 0.000000 2.424861 5.728386 3.900370 6.603081 6.195397 6.268273 3.529015 2.194772 6.527747 6.868819 7.902840 7.362761 7.662967 1.099725 9.050316 3.850702 4.362063 2.553272 2.477599 6.378669 6.979222 7.824842 8.321537 1.814116 0.000000 9.959358 6.677342 7.023218 7.252095 7.592890 4.835931 8.503494 8.926789 4.617852 4.108527 2.180126 3.429982 2.715838 8.755419 1.103574 9.022981 8.918893 10.020341 8.535455 5.581102 4.831773 3.755109 2.509162 7.757415 9.230995 0.000000 9.453801 6.677239 7.023497 7.591806 7.255483 4.835687 8.488212 8.933783 4.110351 4.615705 2.180068 2.718777 3.427420 8.524939 1.103576 8.815665 9.072548 10.037777 8.738342 4.834488 5.578224 2.515710 3.750494 7.453243 9.041329 1.787912 0.000000 10.327661 6.635526 7.379605 7.262326 7.260094 4.804541 8.855093 9.523413 4.340206 4.345397 2.171211 3.072143 3.079555 9.372149 1.107230 9.205563 9.259664 10.607749 9.299334 5.183587 5.191303 3.178427 3.190659 8.355890 10.000290 1.780284 1.780149 0.000000 0.7064578 0.2188463 0.1941426 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= 182 182 182 182 182 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= 38027 LenC2= 6715 LenP2D= 21033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.68D-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= 180 180 180 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1470.90521850869 -1470.88346174755 0.021756761143 -1471.27942957317 -0.395967825616 -1471.21625689407 0.063172679099 -1471.42932024564 -0.213063351573 -1471.46775605742 -0.038435811780 -1471.47021587232 -0.002459814898 -1471.47118055111 -0.000964678790 -1471.47121552043 -0.000034969324 -1471.47122024761 -0.000004727179 -1471.47133426729 -0.000114019684 -1471.47133417359 0.000000093703 -1471.47133447373 -0.000000300140 -1471.47133463319 -0.000000159454 -1471.47133465142 -0.000000018236 -1471.47133465232 -0.000000000897 -1471.47133465248 -0.000000000159 -1471.47133465250 -0.000000000023 -1471.47133465249 0.000000000009 -1471.47133465 19 1.468256958866e+03 -5.979779488608e+03 1.785684341290e+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. -1.20098603e+00 -1.21905229e+00 -1.50811730e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 16 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015282274 -0.005449330 0.038325687 -0.048502220 -0.060916920 -0.028914206 0.012484695 -0.066120697 -0.049406294 -0.002716932 0.155679950 -0.074077492 0.042138467 -0.011071871 0.163744823 -0.032378193 -0.027944557 -0.012221763 0.030574134 0.015478185 -0.001359102 -0.006168846 -0.002365641 0.001666929 0.007433014 -0.007512763 0.011590871 0.002794071 0.009171032 -0.012523440 -0.013047281 -0.008329718 -0.003413480 0.005222999 0.000021090 0.007049252 0.003552570 0.007273316 -0.003365765 -0.011884677 -0.001048324 -0.033254203 -0.004371461 -0.006515292 -0.003697816 0.004324897 -0.002271072 0.007578412 0.002506092 0.007909600 -0.003575856 0.005569836 0.003317719 0.001562465 -0.002686245 0.000368145 -0.006433483 0.005999414 0.001419651 0.004202814 0.004917288 0.005354475 -0.001299321 -0.002349500 -0.004110210 0.002742023 -0.003702974 0.000634637 -0.004147232 -0.004712054 0.001371560 0.000809818 0.003214242 -0.002877236 -0.003034647 -0.003746500 0.001404293 -0.004827249 -0.002160462 -0.004575568 0.003720710 -0.007586649 0.001705547 0.002557545 0.163744823 0.030878494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1471.55106832717 -1471.55107576848 -0.000007441311 -1471.55106926208 0.000006506402 -1471.55107623507 -0.000006972994 -1471.55107651142 -0.000000276350 -1471.55107651650 -0.000000005078 -1471.55107652049 -0.000000003986 -1471.55107652095 -0.000000000462 -1471.55107652098 -0.000000000031 -1471.55107652097 0.000000000014 -1471.55107652 10 1.466205921643e+03 -5.867300160394e+03 1.731173691238e+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 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 -100.681780 -88.312502 -18.801697 -18.781154 -18.780884 -9.971610 -9.956608 -9.956329 -9.950510 -9.945823 -9.945627 -9.936775 -9.936587 -9.923667 -9.914887 -9.160482 -7.903300 -6.986078 -6.972795 -6.972456 -5.922980 -5.921743 -5.920497 -0.996932 -0.917469 -0.895254 -0.818880 -0.771372 -0.744925 -0.711614 -0.704977 -0.673008 -0.626435 -0.603010 -0.585108 -0.549501 -0.533659 -0.499905 -0.468832 -0.452786 -0.441052 -0.437293 -0.420606 -0.414984 -0.410178 -0.407397 -0.397580 -0.386368 -0.364969 -0.361606 -0.353704 -0.346648 -0.338968 -0.337138 -0.332214 -0.317957 -0.267059 -0.264633 -0.262983 -0.258696 -0.254210 -0.251399 -0.249843 -0.247506 -0.236357 -0.118024 -0.086138 -0.070322 -0.036218 -0.024948 -0.001732 0.012646 0.064551 0.066941 0.076944 0.092325 0.103956 0.105934 0.115977 0.119990 0.129894 0.136699 0.140330 0.148701 0.158563 0.159014 0.169070 0.174568 0.179943 0.187078 0.198304 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22405 0.97383 1.01266 1.07932 0.93113 1.79760 1.80210 1.78778 0.22830 0.22791 0.22897 0.85157 0.90872 0.72776 0.88353 0.98873 0.68351 0.74108 1.22731 0.97844 1.00438 1.16226 0.54866 1.79747 1.79615 1.79603 0.20982 0.20889 0.20838 0.69560 0.69042 0.69519 0.55141 0.38592 0.31311 1.13270 0.85906 0.96385 0.96664 0.97109 1.12244 1.21159 0.27037 0.45065 0.47791 1.13288 0.85887 0.98299 1.01453 1.21743 0.90782 1.13114 0.49505 0.32218 0.44652 1.13288 0.85886 0.98348 1.01565 1.19698 1.23130 0.82711 0.48383 0.49089 0.28461 1.17443 0.81391 0.75170 0.57935 0.79056 0.86587 0.92264 0.01543 0.08579 0.04118 1.17443 0.81422 0.74799 0.61781 0.67856 0.93727 0.96521 -0.00989 0.13138 0.16572 1.17429 0.81424 0.72890 0.60220 0.92330 0.84645 0.89837 0.18470 0.02719 0.16321 1.17439 0.81405 0.75670 0.54179 0.89243 0.82372 0.89571 0.09577 0.07316 0.17234 1.17439 0.81405 0.75675 0.53922 0.87568 0.86371 0.87272 0.03540 0.19637 0.10922 1.17447 0.81405 0.76386 0.38637 0.86968 0.82489 0.86249 -0.04419 -0.00177 -0.10129 1.17440 0.81406 0.75393 0.55061 0.87374 0.85571 0.87971 0.08937 0.22601 0.14020 1.17440 0.81406 0.75390 0.55017 0.88054 0.83841 0.89018 0.13664 0.12761 0.19366 1.17447 0.81414 0.73551 0.76686 0.91029 0.91592 0.75283 0.22770 0.13994 0.12885 1.17418 0.81434 0.72350 0.73384 0.88275 0.91786 0.93523 0.15922 0.21476 0.24103 0.50882 0.24784 0.51299 0.25392 0.50700 0.25592 0.50678 0.26683 0.50679 0.20751 0.50709 0.20910 0.51388 0.23888 0.51398 0.23956 0.50801 0.20419 0.51204 0.22190 0.50916 0.25957 0.50905 0.25897 0.50504 0.24893 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 Cl S O O O C C C C C C C C C C H H H H H H H H H H H H H -0.081316 0.989483 -0.426299 -0.509403 -0.505605 -0.040860 -0.222693 -0.362838 -0.240065 -0.237518 0.451446 -0.357725 -0.359575 -0.566536 -0.796730 0.243340 0.233091 0.237079 0.226389 0.285709 0.283817 0.247234 0.246456 0.287801 0.266053 0.231265 0.231972 0.246027 0.00000 -1.67301515e+00 -1.23004068e+00 -1.47366299e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2524 -3.1265 -3.7457 6.4721 -88.4466 -113.7227 -103.7250 7.6891 -8.9226 -2.3698 13.5182 -11.7580 -1.7602 7.6891 -8.9226 -2.3698 -194.9953 -22.1219 -39.6576 -61.0967 16.0022 -58.9556 -47.6151 -7.6782 -15.0029 18.8702 -5383.4277 -1485.0693 -660.3768 425.1824 -173.5183 190.4537 6.6797 -77.2819 -41.1421 -1173.2892 -970.8142 -332.8564 34.6612 -68.4829 36.5100 0 -1471.5510765 3.736E-9 3.803E-5 10.0504305,-8.741761,-1.3086695,5.71669,-6.6337494,-1.7618634 C01 [X(C10H13Cl1O3S1)] -1.6730151 -1.2300407 -1.473663 @ 0.000003294 -0.000004601 0.000015676 0.000069861 0.000146366 0.000075738 0.000058221 -0.000029438 -0.000028686 0.000008972 -0.000058397 0.000066732 -0.000018230 0.000024446 -0.000052489 -0.000170362 -0.000113873 -0.000040310 -0.000022438 -0.000034035 0.000003047 0.000014109 -0.000005164 0.000014587 0.000062074 0.000042220 -0.000014608 0.000076765 0.000030012 0.000032711 0.000033134 0.000027380 -0.000005407 -0.000042713 -0.000015335 -0.000005146 -0.000034761 -0.000030001 -0.000015811 -0.000021247 0.000021776 -0.000039421 -0.000003132 0.000024723 -0.000000298 -0.000008062 0.000001362 -0.000001044 0.000002158 -0.000020218 0.000007502 -0.000011943 -0.000010989 0.000002630 0.000007080 0.000004255 0.000004530 -0.000022418 -0.000011831 -0.000006759 -0.000011767 -0.000006280 0.000003417 -0.000002767 0.000005997 -0.000011214 0.000006515 0.000006332 0.000007274 0.000011736 -0.000002665 0.000008295 -0.000003182 0.000007218 0.000011380 0.000002452 0.000005402 -0.000000997 0.000002906 -0.000000067 -0.000029130 0.000013745 -0.000004593 -0.000002199 235.62319999999988 AuxInfo=1/0/N:15,8,12,13,9,10,14,7,11,6,1,4,5,3,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1/rA:28ClSOO1O1C3CCC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s6;s6;;s9s11;s10s11;s1s8;s11;s7;s7;s8;s8;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000069434 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.62319999999988 0 1 AuxInfo=1/0/N:15,8,12,13,9,10,14,7,11,6,1,4,5,3,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1/rA:28ClSOO1O1C3CCC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s6;s6;;s9s11;s10s11;s1s8;s11;s7;s7;s8;s8;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8433.inp" -scrdir="/scratch/" chk=000069434-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069434 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 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000194 0.000061 0.056058 0.024035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.064171e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.3695412789 192 436 192 65 65 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 0 235.62319999999988 AuxInfo=1/0/N:15,8,12,13,9,10,14,7,11,6,1,4,5,3,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1/rA:28ClSOO1O1C3CCC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s6;s6;;s9s11;s10s11;s1s8;s11;s7;s7;s8;s8;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.401865 0.000000 4.001131 1.869458 0.000000 6.508188 1.621083 2.826328 0.000000 5.205678 1.620349 2.840999 2.811340 0.000000 6.280716 1.869457 2.786076 2.869150 2.869272 0.000000 3.346264 2.803931 1.487563 3.381302 3.334063 4.178072 0.000000 2.827992 4.132200 2.398165 4.702209 4.739444 5.152691 1.534655 0.000000 6.297689 2.817547 3.543463 4.110001 3.151571 1.403765 4.895770 5.774690 0.000000 7.285237 2.816960 3.531376 3.150485 4.109616 1.403461 4.922432 5.745836 2.476240 0.000000 8.257337 4.665615 5.228113 5.441831 5.442687 2.796263 6.710196 7.352532 2.468141 2.468021 0.000000 7.357133 4.127569 4.723353 5.245527 4.543943 2.406578 6.145167 6.863521 1.411650 2.836867 1.420764 0.000000 8.208145 4.127252 4.714390 4.542721 5.245814 2.406534 6.166141 6.839495 2.837091 1.411648 1.420777 2.445521 0.000000 1.898136 4.716734 2.943164 5.668763 5.104740 5.382848 2.570578 1.528774 5.655348 6.108360 7.240884 6.613103 6.999635 0.000000 9.517188 6.182369 6.678800 6.907850 6.908668 4.313198 8.164816 8.703993 3.856048 3.856310 1.517142 2.552209 2.552724 8.483754 0.000000 2.901973 3.030190 2.134701 3.821529 2.977503 4.518757 1.105746 2.191703 5.011872 5.491412 7.100973 6.338130 6.719078 2.817858 8.565087 0.000000 4.300137 2.968570 2.133393 2.977762 3.644894 4.529454 1.106476 2.184270 5.463618 5.093315 7.155829 6.722646 6.429083 3.521304 8.631818 1.815155 0.000000 2.962642 4.945058 3.365113 5.343870 5.410630 6.149811 2.158614 1.106433 6.794394 6.745703 8.436708 7.929381 7.888149 2.173351 9.801654 2.560007 2.473574 0.000000 3.798914 4.343626 2.591462 4.703671 5.272872 5.142260 2.161547 1.108636 5.909229 5.467626 7.150596 6.872147 6.501047 2.146182 8.445034 3.092798 2.511178 1.784944 0.000000 5.764373 2.929844 3.608251 4.418501 2.701664 2.176343 4.763267 5.687311 1.094540 3.459073 3.468421 2.195724 3.931341 5.448219 4.746195 4.640217 5.431651 6.641459 6.022514 0.000000 7.535192 2.928499 3.587160 2.699683 4.417150 2.175740 4.811044 5.635612 3.458869 1.094459 3.468310 3.931029 2.195734 6.248132 4.746677 5.511166 4.757738 6.553568 5.239059 4.347944 0.000000 7.670460 4.985917 5.515104 6.214290 5.138625 3.402379 6.877111 7.540237 2.168472 3.932646 2.180791 1.095779 3.439661 7.107498 2.756288 6.953032 7.545526 8.595772 7.630535 2.523728 5.026781 0.000000 9.076559 4.985862 5.501770 5.137638 6.214761 3.402600 6.910757 7.501611 3.932919 2.168998 2.180476 3.439476 1.095829 7.737680 2.756551 7.562488 7.076615 8.528383 7.029057 5.027148 2.524577 4.346659 0.000000 2.431462 4.265260 2.578271 5.404580 4.701556 4.605755 2.785913 2.192950 4.737771 5.355893 6.252268 5.602374 6.127580 1.098998 7.455368 3.055319 3.820026 3.099428 2.579748 4.574128 5.645965 6.060855 6.905494 0.000000 2.424861 5.728386 3.900370 6.603080 6.195397 6.268272 3.529015 2.194772 6.527746 6.868818 7.902840 7.362760 7.662966 1.099726 9.050315 3.850702 4.362063 2.553272 2.477599 6.378669 6.979221 7.824842 8.321537 1.814116 0.000000 9.959358 6.677342 7.023219 7.252095 7.592890 4.835931 8.503494 8.926789 4.617852 4.108527 2.180126 3.429982 2.715838 8.755419 1.103574 9.022981 8.918893 10.020341 8.535455 5.581102 4.831773 3.755109 2.509163 7.757415 9.230995 0.000000 9.453801 6.677239 7.023498 7.591806 7.255483 4.835687 8.488211 8.933782 4.110351 4.615705 2.180068 2.718777 3.427420 8.524940 1.103576 8.815665 9.072548 10.037777 8.738342 4.834488 5.578224 2.515710 3.750495 7.453242 9.041329 1.787913 0.000000 10.327662 6.635527 7.379606 7.262326 7.260094 4.804541 8.855093 9.523413 4.340207 4.345397 2.171211 3.072143 3.079555 9.372149 1.107231 9.205564 9.259664 10.607749 9.299334 5.183588 5.191303 3.178427 3.190659 8.355890 10.000290 1.780284 1.780150 0.000000 C10H13ClO3S 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 0 235.62319999999988 AuxInfo=1/0/N:15,8,12,13,9,10,14,7,11,6,1,4,5,3,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1/rA:28ClSOO1O1C3CCC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s7;s6;s6;;s9s11;s10s11;s1s8;s11;s7;s7;s8;s8;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7064579 0.2188463 0.1941426 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= 38027 LenC2= 6715 LenP2D= 21033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.68D-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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1470.95041065620 -1470.63821957452 0.312191081681 -1470.88360261157 -0.245383037046 -1470.54730325919 0.336299352385 -1471.54256626737 -0.995263008181 -1471.53219881469 0.010367452675 -1471.53923391991 -0.007035105216 -1471.54948464824 -0.010250728335 -1471.55089650812 -0.001411859877 -1471.55093371430 -0.000037206185 -1471.55093733293 -0.000003618629 -1471.55097239105 -0.000035058121 -1471.55097100105 0.000001390007 -1471.55097275749 -0.000001756442 -1471.55097284958 -0.000000092096 -1471.55097293070 -0.000000081117 -1471.55097293719 -0.000000006492 -1471.55097293912 -0.000000001923 -1471.55097293924 -0.000000000127 -1471.55097293922 0.000000000018 -1471.55097294 20 1.466206400859e+03 -5.867301028117e+03 1.731174113039e+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= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255517. 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= 9.49D-15 1.15D-09 XBig12= 2.97D+02 7.65D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.49D-15 1.15D-09 XBig12= 2.59D+02 3.78D+00. 84 vectors produced by pass 2 Test12= 9.49D-15 1.15D-09 XBig12= 8.75D-01 1.83D-01. 84 vectors produced by pass 3 Test12= 9.49D-15 1.15D-09 XBig12= 4.63D-04 2.51D-03. 64 vectors produced by pass 4 Test12= 9.49D-15 1.15D-09 XBig12= 4.73D-08 1.66D-05. 8 vectors produced by pass 5 Test12= 9.49D-15 1.15D-09 XBig12= 3.35D-12 1.90D-07. 3 vectors produced by pass 6 Test12= 9.49D-15 1.15D-09 XBig12= 8.00D-16 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.270 23.605 134.421 13.211 -13.179 135.282 297.605 30.505 277.405 47.150 -46.676 323.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1344.200S Sat Jun 3 12:23:17 2017 -100.68177 -88.31250 -18.80170 -18.78115 -18.78089 -9.97160 -9.95661 -9.95633 -9.95050 -9.94581 -9.94561 -9.93676 -9.93657 -9.92367 -9.91488 -9.16047 -7.90330 -6.98607 -6.97279 -6.97245 -5.92298 -5.92174 -5.92050 -0.99693 -0.91747 -0.89525 -0.81885 -0.77137 -0.74493 -0.71162 -0.70497 -0.67300 -0.62644 -0.60301 -0.58511 -0.54949 -0.53366 -0.49988 -0.46883 -0.45278 -0.44105 -0.43729 -0.42061 -0.41499 -0.41019 -0.40739 -0.39758 -0.38637 -0.36497 -0.36160 -0.35370 -0.34665 -0.33897 -0.33714 -0.33221 -0.31796 -0.26706 -0.26464 -0.26298 -0.25870 -0.25421 -0.25140 -0.24984 -0.24750 -0.23636 -0.11802 -0.08614 -0.07033 -0.03621 -0.02495 -0.00172 0.01265 0.06455 0.06694 0.07697 0.09233 0.10395 0.10593 0.11598 0.11999 0.12989 0.13671 0.14033 0.14870 0.15856 0.15901 0.16907 0.17457 0.17995 0.18707 0.19830 0.20871 0.22651 0.24403 0.25581 0.26237 0.26798 0.27266 0.28892 0.29206 0.30705 0.30912 0.31857 0.32677 0.32755 0.33917 0.34624 0.35224 0.36146 0.36919 0.37174 0.37733 0.38810 0.39804 0.40012 0.40635 0.41057 0.43617 0.47119 0.47342 0.48240 0.51373 0.56832 0.58218 0.59473 0.60030 0.60158 0.63622 0.64308 0.65683 0.68973 0.69911 0.70515 0.70949 0.72893 0.74934 0.77303 0.78172 0.78999 0.79981 0.84369 0.84849 0.86133 0.87344 0.89855 0.90803 0.93394 0.94680 0.96814 0.97196 0.99579 1.01620 1.03749 1.06316 1.06743 1.07679 1.10844 1.11311 1.12353 1.14876 1.18809 1.19741 1.24856 1.30077 1.31517 1.40305 1.42424 1.44836 1.66506 5.04269 5.09958 5.15893 5.90946 5.91594 5.93318 7.33405 8.65240 22.26444 22.45136 22.49802 22.54194 22.55285 22.58538 22.62223 22.62762 22.66843 22.74901 41.40461 41.41372 41.48013 191.57240 217.52297 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 Cl S O O O C C C C C C C C C C H H H H H H H H H H H H H -0.081310 0.989612 -0.426330 -0.509408 -0.505637 -0.040389 -0.222671 -0.362895 -0.240532 -0.237739 0.451481 -0.357636 -0.359513 -0.566535 -0.796782 0.243342 0.233091 0.237095 0.226401 0.285744 0.283833 0.247220 0.246467 0.287795 0.266049 0.231256 0.231970 0.246023 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 Cl S O O O C C C C C C C C C C -0.081310 0.989612 -0.426330 -0.509408 -0.505637 -0.040389 0.253761 0.100602 0.045212 0.046093 0.451481 -0.110417 -0.113046 -0.012692 -0.087534 0.00000 -1.60087416e+00 -1.41297953e+00 -1.38746356e+00 1.94270042e+02 2.36052707e+01 1.34420575e+02 1.32108134e+01 -1.31786928e+01 1.35282393e+02 -33.8669 -17.8381 -13.3910 -4.4057 -0.0035 -0.0033 -0.0027 7.0090 17.8123 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 -33.2881 -14.6753 17.3047 35.4584 40.2833 61.4422 107.3360 126.9222 154.0053 179.5678 203.2232 230.9941 245.1152 305.3967 308.7356 315.1362 382.3806 384.0526 406.6176 430.4866 469.3834 503.5492 571.1506 595.6756 611.5263 619.9440 704.4491 777.8008 789.4015 826.1735 833.7859 848.7975 876.7612 889.9139 956.7778 963.8213 983.5676 990.6344 993.9873 997.6410 1042.5638 1049.4750 1053.2686 1105.1379 1119.9978 1149.2491 1181.3462 1185.5688 1217.6468 1260.2497 1297.6561 1299.0440 1355.9617 1361.5485 1381.3502 1392.1627 1399.2204 1430.1958 1446.3033 1470.6109 1472.6122 1473.5183 1479.5121 1594.4199 1595.0875 2982.0307 2989.5403 2995.0459 3052.7887 3064.8539 3065.8487 3070.3489 3094.2242 3139.0762 3140.5206 3151.3271 3164.3892 3167.3486 1.0167 7.3419 5.2009 6.2745 4.2177 8.7424 4.0033 7.2540 3.1885 4.5689 3.9986 8.0096 7.2905 4.6418 3.0425 4.2033 4.1887 4.2154 2.8643 3.5593 7.0263 3.1209 4.7142 6.1618 5.2963 6.9556 3.3313 4.8106 1.7261 1.6607 4.7167 1.2438 2.6197 2.6612 11.3237 1.2977 1.4108 1.4273 5.4143 1.8913 1.5324 1.6083 2.4791 2.2575 1.2904 1.2507 1.1040 1.1344 3.1084 1.1822 1.2624 1.1799 1.2477 1.5471 5.6907 3.1040 1.2190 1.0854 1.0967 1.1026 2.0442 1.1310 1.0774 5.9782 6.9120 1.0390 1.0590 1.0582 1.0945 1.0947 1.0770 1.0926 1.1002 1.0892 1.0895 1.1114 1.0958 1.0971 0.0007 0.0009 0.0009 0.0046 0.0040 0.0194 0.0272 0.0688 0.0446 0.0868 0.0973 0.2518 0.2581 0.2551 0.1709 0.2459 0.3608 0.3663 0.2790 0.3886 0.9121 0.4662 0.9061 1.2882 1.1669 1.5750 0.9740 1.7147 0.6337 0.6679 1.9320 0.5280 1.1865 1.2417 6.1074 0.7102 0.8041 0.8252 3.1518 1.1091 0.9814 1.0437 1.6204 1.6245 0.9537 0.9733 0.9078 0.9394 2.7154 1.1063 1.2525 1.1731 1.3516 1.6898 6.3977 3.5445 1.4061 1.3081 1.3517 1.4050 2.6119 1.4468 1.3895 8.9541 10.3614 5.4438 5.5765 5.5929 6.0097 6.0586 5.9642 6.0688 6.2060 6.3237 6.3310 6.5028 6.4650 6.4849 0.6083 1.3255 0.2479 0.6041 1.1541 1.2460 0.4803 1.8494 6.6376 8.6368 8.1513 5.9172 4.4020 3.3438 4.3100 3.9532 5.2536 1.5990 0.0068 13.3621 98.9678 47.2349 70.2086 55.2385 55.1041 0.1394 0.9965 3.0697 8.2120 103.5042 31.4917 0.2366 101.5666 13.0584 69.6893 1.1374 1.2278 3.9683 1.1573 52.8840 5.4244 25.8712 22.2823 0.6728 7.0055 10.8950 4.7877 9.5281 6.4786 16.5692 2.2477 17.0192 6.7826 7.1346 0.1776 11.5357 17.4389 16.0781 12.4415 17.7032 19.3945 14.9627 29.3666 15.5584 0.1527 20.6310 10.8797 37.7184 11.7489 16.4492 18.9073 21.1884 14.1229 12.9957 5.4566 11.6246 0.3991 9.1482 17 16 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 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