Gaussian 09 GINC-KIMIK2034 CBGUSER 000078537 EM64L-G09RevD.01 13-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 242.18699999999984 0 1 AuxInfo=1/0/N:16,17,11,14,15,7,8,9,10,12,13,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:32SOOO1O1NC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s6s8;s7;s2s4s8;s3s5s9;s2;s3;s14;s15;s11;s11;s11;s6;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4087.inp" -scrdir="/scratch/" chk=000078537.chk nprocshared=4 mem=7GB #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 000078537 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 9 10 12 14 13 15 12 13 10 21 22 8 9 11 10 12 13 18 19 20 16 23 24 17 25 26 27 28 29 30 31 32 1.7125 1.7123 1.3777 1.4321 1.3837 1.432 1.2392 1.2474 1.3582 1.015 1.015 1.4249 1.3775 1.4848 1.3775 1.4428 1.428 1.0934 1.094 1.0947 1.5138 1.0954 1.0955 1.5139 1.0954 1.0954 1.0935 1.0951 1.095 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 13 10 10 21 8 8 9 7 7 10 1 1 7 1 1 6 7 7 7 18 18 19 2 2 4 3 3 5 2 2 2 16 16 23 3 3 3 17 17 25 14 14 14 27 27 28 15 15 15 30 30 31 1 2 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 14 15 21 22 22 9 11 11 10 12 12 7 13 13 6 8 8 18 19 20 19 20 20 4 8 8 5 9 9 16 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 91.8009 116.8134 117.3717 122.7189 121.3913 115.8895 112.0555 123.994 123.9505 112.0565 125.1661 122.7774 112.0405 118.6735 129.2861 120.789 112.0466 127.1644 112.5189 111.8271 110.4044 104.9518 108.3505 108.553 122.2594 113.8881 123.8525 121.1409 114.4547 124.4044 109.0091 109.3879 109.3734 109.8125 109.8012 109.4412 109.0055 109.354 109.3474 109.8365 109.8447 109.4368 110.9691 110.581 110.5959 108.8642 108.8653 106.8513 110.9608 110.5941 110.5971 108.8532 108.8593 106.8624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 14 14 12 12 12 15 15 13 13 13 21 21 22 22 9 9 11 11 8 8 11 11 8 8 8 9 9 9 7 7 12 12 7 7 10 10 1 1 7 7 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 10 10 12 12 14 14 14 13 13 15 15 15 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 13 6 8 4 8 16 23 24 5 9 17 25 26 1 8 1 8 10 12 10 12 1 13 1 13 18 19 20 18 19 20 1 6 1 6 2 4 2 4 3 5 3 5 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -0.0076 179.9983 -179.9981 0.0041 0.0126 179.9902 179.9973 -59.9178 59.935 0.0011 179.9902 -179.9984 -59.9069 59.9041 -179.7292 0.2682 0.0406 -179.962 -0.0059 179.9981 179.9967 0.0007 0.009 -179.9976 -179.9936 -0.0002 24.5962 142.4312 -96.5923 -155.4009 -37.5659 83.4106 0.0002 -179.9974 179.9963 -0.0013 -149.982 29.9953 30.0225 -150.0003 0.0061 179.9948 -179.9869 0.0018 -179.9523 -59.037 59.121 60.2252 -178.8594 -60.7015 -60.1544 60.761 178.919 -179.9935 -59.0887 59.092 60.2132 -178.882 -60.7013 -60.2034 60.7014 178.8821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 192 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 7981 LenP2D= 25268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.99D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00521 0.00583 0.00652 0.01223 0.01268 0.01633 0.01666 0.01740 0.01783 0.01907 0.01961 0.01990 0.02114 0.02169 0.02278 0.03367 0.05352 0.05426 0.05469 0.05567 0.05602 0.05678 0.05814 0.05837 0.06149 0.06447 0.06905 0.07492 0.10981 0.11325 0.13574 0.13591 0.14505 0.15812 0.15979 0.15995 0.16000 0.16000 0.16004 0.16020 0.16036 0.16048 0.16155 0.21458 0.21984 0.22390 0.24416 0.24879 0.24983 0.25003 0.25005 0.25012 0.25166 0.25303 0.27943 0.28611 0.30955 0.31155 0.31554 0.33392 0.33995 0.34153 0.34193 0.34194 0.34196 0.34225 0.34233 0.34237 0.34248 0.34310 0.34405 0.34420 0.34587 0.34879 0.37300 0.39455 0.40641 0.41676 0.43201 0.45141 0.45206 0.46345 0.47748 0.48548 0.49697 0.54045 0.82324 0.84917 0.88041 RFO step: Lambda=-1.49518704D-07. 1 2 0.00113040 0.00000095 0.00000143 0.00000118 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 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 3.46848 3.39754 2.70565 2.81847 2.66697 2.81567 2.37551 2.38402 2.57808 1.94015 1.92159 2.75332 2.63849 2.85269 2.68809 2.76865 2.75581 2.08702 2.07638 2.08708 2.88487 2.08714 2.08704 2.88303 2.08872 2.08883 2.08836 2.08659 2.08659 2.08888 2.08531 2.08530 1.56373 2.01364 2.02003 2.02814 2.12773 2.12730 1.97382 2.15561 2.15376 1.97198 2.14345 2.16776 1.95613 2.06178 2.26527 2.09434 1.95912 2.22972 1.92497 1.93348 1.92513 1.91866 1.84145 1.91812 2.09730 1.95798 2.22791 2.13080 1.92675 2.22563 1.87017 1.89035 1.89032 1.96207 1.96222 1.88631 1.86398 1.89287 1.89252 1.96375 1.96338 1.88509 1.91276 1.93988 1.94029 1.88487 1.88492 1.89946 1.91619 1.93577 1.93574 1.89156 1.89161 1.89180 -0.00038 3.14125 3.14070 0.00042 0.00069 -3.14085 3.13603 -1.02654 1.01524 -0.00026 3.14086 -3.13442 -1.01395 1.02893 -3.14105 -0.00100 0.00717 -3.13597 0.00009 3.14131 -3.14126 -0.00004 0.00024 -3.14140 3.14159 -0.00005 1.01304 3.14132 -1.01416 -2.12828 0.00000 2.12770 -0.00038 -3.14053 3.14159 0.00144 3.14014 -0.00140 -0.00186 3.13979 -0.00035 3.14073 3.14128 -0.00082 -3.14002 -1.05795 1.06079 1.06832 -3.13280 -1.01406 -1.06511 1.01696 3.13569 -3.14069 -1.05069 1.05246 1.06755 -3.12564 -1.02249 -1.06638 1.02361 3.12676 0.00001 -0.00008 0.00008 -0.00001 -0.00006 0.00003 -0.00002 0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00010 0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00002 0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00006 0.00002 -0.00007 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00005 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00011 0.00019 0.00005 -0.00001 0.00010 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00007 -0.00003 0.00000 0.00000 -0.00010 -0.00001 0.00002 0.00004 -0.00001 0.00005 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00009 -0.00005 0.00004 -0.00001 0.00000 0.00004 0.00003 -0.00007 -0.00002 0.00004 -0.00002 -0.00005 0.00001 0.00004 0.00006 0.00002 -0.00008 0.00004 -0.00001 0.00002 -0.00008 0.00019 -0.00015 0.00006 -0.00015 0.00009 0.00004 0.00001 -0.00005 -0.00011 0.00001 -0.00001 0.00000 0.00000 0.00010 -0.00005 -0.00004 -0.00004 0.00000 0.00003 0.00009 0.00005 0.00000 -0.00006 0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00004 0.00015 0.00019 0.00021 -0.00010 -0.00011 -0.00014 0.00009 0.00004 0.00016 0.00015 -0.00009 -0.00023 -0.00028 -0.00022 0.00047 0.00084 -0.00094 -0.00057 0.00009 -0.00021 -0.00028 -0.00058 -0.00017 -0.00021 0.00020 0.00016 -0.00031 -0.00039 -0.00057 -0.00071 -0.00079 -0.00097 0.00003 -0.00032 0.00034 -0.00001 -0.00063 -0.00067 -0.00097 -0.00100 0.00018 -0.00007 0.00022 -0.00003 -0.00041 -0.00033 -0.00039 -0.00036 -0.00028 -0.00034 -0.00049 -0.00042 -0.00048 -0.00001 0.00001 -0.00002 0.00008 0.00009 0.00006 -0.00006 -0.00005 -0.00008 0.00002 -0.00016 0.00007 0.00004 -0.00011 0.00009 -0.00004 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00024 0.00007 0.00002 0.00012 0.00001 -0.00005 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00008 -0.00005 -0.00002 0.00009 -0.00006 -0.00009 -0.00007 0.00015 0.00005 -0.00003 -0.00001 -0.00003 -0.00006 0.00009 0.00007 0.00003 -0.00010 -0.00002 0.00003 0.00010 -0.00013 0.00009 -0.00007 -0.00003 0.00004 0.00000 -0.00003 -0.00006 0.00009 -0.00002 0.00000 0.00001 0.00000 0.00005 -0.00004 -0.00003 -0.00004 0.00003 0.00000 0.00006 -0.00002 -0.00006 0.00006 -0.00007 0.00006 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00028 0.00034 0.00019 -0.00019 -0.00008 0.00013 0.00065 0.00064 0.00060 -0.00010 0.00020 -0.00110 -0.00115 -0.00117 -0.00048 -0.00004 -0.00262 -0.00218 0.00016 0.00073 0.00043 0.00100 -0.00030 -0.00037 -0.00057 -0.00064 -0.00116 -0.00131 -0.00131 -0.00086 -0.00101 -0.00101 0.00006 -0.00035 -0.00051 -0.00093 0.00116 0.00139 0.00180 0.00202 0.00015 0.00047 0.00022 0.00054 -0.00079 -0.00072 -0.00074 -0.00078 -0.00070 -0.00072 -0.00076 -0.00069 -0.00071 -0.00011 -0.00012 -0.00010 -0.00004 -0.00005 -0.00003 -0.00006 -0.00007 -0.00005 0.00005 -0.00027 0.00027 0.00009 -0.00011 0.00019 -0.00006 0.00006 -0.00002 -0.00003 0.00001 -0.00007 0.00021 0.00007 0.00003 0.00003 0.00000 -0.00003 0.00005 -0.00003 0.00007 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00002 0.00002 0.00005 -0.00018 -0.00010 0.00001 0.00008 -0.00007 -0.00005 -0.00004 0.00009 0.00002 0.00001 -0.00004 -0.00007 -0.00006 0.00013 0.00013 0.00005 -0.00018 0.00001 0.00003 0.00012 -0.00020 0.00027 -0.00022 0.00003 -0.00012 0.00009 0.00001 -0.00005 0.00004 -0.00013 0.00001 0.00000 0.00000 0.00005 0.00006 -0.00008 -0.00008 -0.00001 0.00000 0.00009 0.00007 -0.00001 0.00006 -0.00013 0.00010 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00044 0.00053 0.00040 -0.00029 -0.00019 -0.00001 0.00074 0.00068 0.00075 0.00005 0.00011 -0.00133 -0.00142 -0.00139 -0.00001 0.00081 -0.00357 -0.00275 0.00025 0.00051 0.00015 0.00042 -0.00047 -0.00057 -0.00037 -0.00048 -0.00147 -0.00170 -0.00188 -0.00157 -0.00180 -0.00199 0.00010 -0.00066 -0.00018 -0.00094 0.00053 0.00072 0.00083 0.00102 0.00033 0.00040 0.00044 0.00051 -0.00120 -0.00105 -0.00113 -0.00114 -0.00098 -0.00106 -0.00126 -0.00110 -0.00119 -0.00012 -0.00011 -0.00012 0.00003 0.00004 0.00003 -0.00013 -0.00012 -0.00013 3.46853 3.39727 2.70592 2.81856 2.66686 2.81586 2.37546 2.38408 2.57807 1.94012 1.92160 2.75325 2.63870 2.85276 2.68811 2.76867 2.75581 2.08699 2.07643 2.08706 2.88494 2.08713 2.08705 2.88303 2.08873 2.08881 2.08834 2.08660 2.08663 2.08889 2.08533 2.08532 1.56378 2.01346 2.01992 2.02815 2.12780 2.12723 1.97377 2.15557 2.15385 1.97200 2.14346 2.16773 1.95606 2.06173 2.26540 2.09448 1.95917 2.22954 1.92498 1.93350 1.92525 1.91846 1.84172 1.91790 2.09732 1.95786 2.22800 2.13080 1.92671 2.22567 1.87004 1.89036 1.89033 1.96208 1.96227 1.88638 1.86390 1.89279 1.89251 1.96375 1.96348 1.88515 1.91275 1.93994 1.94016 1.88497 1.88493 1.89942 1.91618 1.93577 1.93574 1.89157 1.89162 1.89179 0.00006 -3.14140 3.14110 0.00013 0.00050 -3.14086 3.13677 -1.02586 1.01600 -0.00021 3.14097 -3.13575 -1.01537 1.02754 -3.14106 -0.00020 0.00360 -3.13872 0.00033 -3.14136 -3.14111 0.00038 -0.00023 3.14122 3.14122 -0.00053 1.01158 3.13962 -1.01604 -2.12985 -0.00181 2.12572 -0.00028 -3.14119 3.14141 0.00050 3.14067 -0.00068 -0.00103 3.14081 -0.00003 3.14113 -3.14146 -0.00031 -3.14122 -1.05900 1.05965 1.06718 -3.13378 -1.01513 -1.06637 1.01585 3.13451 -3.14080 -1.05080 1.05233 1.06759 -3.12559 -1.02246 -1.06651 1.02350 3.12663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000022 0.005799 0.001130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.258768e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 9 10 12 14 13 15 12 13 10 21 22 8 9 11 10 12 13 18 19 20 16 23 24 17 25 26 27 28 29 30 31 32 1.8354 1.7979 1.4318 1.4915 1.4113 1.49 1.2571 1.2616 1.3643 1.0267 1.0169 1.457 1.3962 1.5096 1.4225 1.4651 1.4583 1.1044 1.0988 1.1044 1.5266 1.1045 1.1044 1.5256 1.1053 1.1054 1.1051 1.1042 1.1042 1.1054 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 12 13 10 10 21 8 8 9 7 7 10 1 1 7 1 1 6 7 7 7 18 18 19 2 2 4 3 3 5 2 2 2 16 16 23 3 3 3 17 17 25 14 14 14 27 27 28 15 15 15 30 30 31 1 2 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 14 15 21 22 22 9 11 11 10 12 12 7 13 13 6 8 8 18 19 20 19 20 20 4 8 8 5 9 9 16 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 89.5949 115.3732 115.739 116.2039 121.9097 121.8853 113.0913 123.5073 123.4014 112.986 122.8104 124.2036 112.0783 118.1314 129.7903 119.997 112.2495 127.7534 110.2926 110.78 110.3016 109.9312 105.5074 109.9004 120.1662 112.1839 127.6499 122.0858 110.3949 127.5194 107.153 108.309 108.3076 112.4186 112.4272 108.0778 106.7984 108.4536 108.4334 112.5146 112.4936 108.0074 109.5929 111.1468 111.1704 107.9953 107.9979 108.8309 109.7896 110.9113 110.9095 108.3782 108.3813 108.3923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 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 10 10 9 9 14 14 12 12 12 15 15 13 13 13 21 21 22 22 9 9 11 11 8 8 11 11 8 8 8 9 9 9 7 7 12 12 7 7 10 10 1 1 7 7 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 9 10 10 12 12 14 14 14 13 13 15 15 15 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 7 13 6 8 4 8 16 23 24 5 9 17 25 26 1 8 1 8 10 12 10 12 1 13 1 13 18 19 20 18 19 20 1 6 1 6 2 4 2 4 3 5 3 5 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -0.0216 -180.0195 179.9488 0.0243 0.0396 -179.9574 179.6811 -58.8163 58.169 -0.0147 179.9581 -179.5889 -58.095 58.9535 -179.9692 -0.0576 0.4106 -179.6778 0.0049 -180.0161 -179.981 -0.002 0.0137 180.0113 179.9997 -0.0028 58.0431 179.9844 -58.1072 -121.9414 -0.0001 121.9083 -0.0217 -179.939 179.9997 0.0824 179.9167 -0.08 -0.1067 179.8967 -0.0203 179.9507 -180.0177 -0.0468 -179.9098 -60.6161 60.7786 61.2101 -179.4963 -58.1015 -61.0263 58.2673 179.662 -179.9481 -60.2001 60.3013 61.1664 -179.0857 -58.5843 -61.0993 58.6487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.18699999999984 AuxInfo=1/0/N:16,17,11,14,15,7,8,9,10,12,13,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:32SOOO1O1NC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s6s8;s7;s2s4s8;s3s5s9;s2;s3;s14;s15;s11;s11;s11;s6;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.480436 0.000000 2.832973 6.896137 0.000000 4.905412 2.292623 6.671443 0.000000 3.890884 6.646656 2.292583 5.768962 0.000000 2.675387 2.720782 5.500981 4.140540 6.153320 0.000000 2.569130 3.666737 3.696401 3.010646 3.005312 3.639271 0.000000 2.569041 2.364230 4.642284 2.368303 4.383015 2.450048 1.424924 0.000000 1.712488 4.637113 2.364301 4.326159 2.368225 3.787319 1.377465 2.324196 0.000000 1.712281 2.818605 4.382212 3.570981 4.814299 1.358249 2.324210 1.377465 2.459436 0.000000 4.008208 4.350762 4.474415 2.984549 2.961038 4.986575 1.484835 2.569248 2.527184 3.738279 0.000000 3.960775 1.377735 6.055027 1.239153 5.531302 2.981927 2.545595 1.442758 3.704406 2.476038 3.086491 0.000000 2.705316 6.028943 1.383691 5.514206 1.247433 5.135159 2.535313 3.717440 1.428047 3.846723 3.113506 5.040307 0.000000 5.905237 1.432120 8.280622 2.694999 7.857069 3.981683 4.888532 3.680711 5.979437 4.229588 5.295867 2.393570 7.344754 0.000000 4.256128 8.275606 1.432046 7.906829 2.694929 6.928782 4.926577 5.999164 3.680690 5.811572 5.441544 7.382434 2.405701 9.642044 0.000000 6.621258 2.398926 9.171285 4.184999 8.997987 4.359378 6.047067 4.753343 6.982914 4.964305 6.615737 3.683159 8.372379 1.513803 10.561893 0.000000 4.845607 9.176388 2.398856 9.061675 4.184970 7.466969 6.095188 6.984564 4.753341 6.532438 6.802003 8.415143 3.692694 10.586115 1.513855 11.376120 0.000000 4.690638 3.930167 5.469497 2.421609 3.976798 5.165355 2.154942 2.745429 3.401271 4.069784 1.093381 2.748875 4.128242 4.653954 6.463156 6.007267 7.810438 0.000000 4.380549 5.195103 4.248998 3.987959 2.417930 5.720648 2.147008 3.399429 2.752763 4.423525 1.094041 4.029245 2.889355 6.154916 5.012665 7.408937 6.441777 1.734838 0.000000 4.480784 4.919200 4.755316 3.202623 3.128074 5.480735 2.129889 3.133552 3.006075 4.260781 1.094674 3.559547 3.421604 5.776448 5.622594 7.180162 7.003362 1.774099 1.776895 0.000000 3.626553 2.125731 6.422004 3.856253 6.865017 1.014957 4.116637 2.749815 4.534776 2.089319 5.304672 2.755576 5.934533 3.179526 7.853923 3.445952 8.452752 5.290719 6.124079 5.781900 0.000000 2.828752 3.667367 5.612777 5.148402 6.614133 1.014952 4.393574 3.354240 4.267298 2.076317 5.813463 3.995652 5.494359 4.858985 7.003898 5.028962 7.337296 6.081753 6.476501 6.295650 1.720422 0.000000 6.386115 2.071819 8.528723 2.667977 7.846495 4.784871 5.003244 4.011378 6.203437 4.801057 5.131236 2.673748 7.484883 1.095413 9.829748 2.148401 10.874160 4.313142 5.900658 5.656826 4.095677 5.704265 0.000000 6.267377 2.071725 8.640805 2.668204 8.178140 4.305636 5.207401 4.011364 6.325212 4.580089 5.558559 2.673701 7.688229 1.095525 10.000318 2.148342 10.955580 4.958715 6.518940 5.841595 3.465185 5.173326 1.788562 0.000000 4.774079 8.639378 2.071346 8.007290 2.667415 7.397169 5.140369 6.294600 4.010732 6.234321 5.478152 7.625109 2.686162 9.963820 1.095430 10.989098 2.148763 6.545922 5.078018 5.448517 8.287062 7.534305 10.137128 10.222847 0.000000 4.774080 8.507981 2.071250 8.121480 2.667306 7.397199 5.140417 6.294642 4.010701 6.234345 5.478240 7.625180 2.686032 9.843459 1.095413 10.759817 2.148854 6.430143 4.855126 5.773469 8.287970 7.534185 9.924741 10.285175 1.788435 0.000000 7.687741 3.356448 10.209443 4.812792 9.928510 5.415265 6.974901 5.718346 7.982237 6.015563 7.411062 4.530666 9.362599 2.161529 11.591887 1.093527 12.439758 6.709694 8.211168 7.925458 4.472353 6.071335 2.498334 2.497769 11.990444 11.773701 0.000000 6.434661 2.655255 9.132415 4.612812 9.200236 3.931791 6.242650 4.856853 7.038286 4.794665 7.003917 3.964173 8.456543 2.157859 10.552010 1.095099 11.253519 6.535875 7.842077 7.519521 2.953501 4.453347 3.062502 2.496704 10.989582 10.843608 1.780287 0.000000 6.549567 2.656098 9.029295 4.613132 8.912632 4.444361 6.077149 4.857785 6.931899 5.003781 6.676281 3.964909 8.276221 2.157977 10.394284 1.095010 11.176716 6.069519 7.345637 7.379972 3.663052 5.051960 2.496608 3.062557 10.912253 10.509187 1.780227 1.758842 0.000000 5.924178 10.211140 3.356317 10.003745 4.812669 8.556260 7.025278 7.992165 5.718283 7.600058 7.602718 9.410610 4.541867 11.611769 2.161472 12.427570 1.093529 8.620542 7.150139 7.756097 9.538759 8.429993 11.861352 11.980284 2.498552 2.498604 13.486151 12.328119 12.215624 0.000000 4.719606 9.030679 2.655747 9.168434 4.613025 7.243215 6.209434 6.976233 4.857524 6.406808 7.034378 8.408017 3.972032 10.452859 2.157984 11.121526 1.094986 7.972493 6.670376 7.387482 8.238437 7.036287 10.754857 10.908730 3.062788 2.497099 12.199613 10.983762 10.834666 1.780075 0.000000 4.719580 9.152492 2.655858 9.069063 4.613095 7.243139 6.209362 6.976152 4.857528 6.406743 7.034280 8.407903 3.972122 10.564362 2.158093 11.339813 1.095082 8.064590 6.831627 7.140589 8.237486 7.036371 10.947889 10.850897 2.497077 3.062958 12.405434 11.125476 11.219650 1.780221 1.758936 0.000000 1.0664717 0.1954005 0.1691072 -14.03488 -10.02706 -10.01599 -9.98560 -9.95839 -9.94366 -9.92850 -9.92290 -9.91341 -9.90035 -9.88447 -9.87103 -7.72675 -5.74875 -5.74300 -5.73727 -1.02909 -1.00940 -0.94166 -0.92206 -0.88910 -0.82589 -0.73712 -0.71360 -0.70885 -0.68667 -0.63521 -0.60484 -0.59079 -0.55953 -0.54449 -0.52325 -0.51054 -0.49442 -0.47063 -0.45362 -0.43706 -0.43157 -0.42054 -0.40944 -0.39893 -0.38904 -0.37884 -0.36937 -0.36384 -0.35997 -0.35497 -0.35175 -0.34909 -0.34691 -0.32618 -0.32467 -0.31353 -0.30858 -0.30381 -0.28606 -0.27831 -0.26176 -0.24397 -0.23522 -0.22144 -0.21115 -0.18425 -0.06597 -0.05919 0.00590 0.03534 0.04494 0.06680 0.07817 0.08257 0.08854 0.09705 0.09879 0.10627 0.11883 0.12919 0.13883 0.15439 0.16015 0.16808 0.17052 0.17471 0.17577 0.17946 0.18402 0.18742 0.19810 0.20257 0.20534 0.21092 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7.617000 0.000000 4.473256 5.563438 4.130455 3.989089 2.249288 5.879962 2.159414 3.512467 2.671608 4.556172 1.098774 4.161550 2.720319 6.543046 4.925210 7.912545 6.356624 1.803983 0.000000 4.743908 4.431463 5.271626 2.629578 3.812411 5.353084 2.157669 2.914358 3.284966 4.208914 1.104437 3.042563 3.931412 5.206046 6.291938 6.627950 7.614306 1.758329 1.803669 0.000000 3.677086 1.881667 6.438627 3.950417 6.973214 1.026684 4.100848 2.696235 4.570192 2.037712 5.290679 2.746484 6.005688 3.101669 7.928028 3.235416 8.460800 5.431241 6.207503 5.431619 0.000000 2.885315 3.596398 5.687315 5.356810 6.805615 1.016860 4.483129 3.411659 4.389983 2.088488 5.920127 4.099748 5.652106 4.887144 7.124469 4.907960 7.367912 6.237137 6.628986 6.238875 1.786337 0.000000 6.493031 2.116433 8.693794 2.650914 8.222855 4.623171 5.195118 4.071853 6.385382 4.765285 5.427101 2.716690 7.735915 1.104466 10.093887 2.199186 11.029989 4.969233 6.511432 5.277270 3.775457 5.516186 0.000000 6.492152 2.116376 8.690329 2.642504 8.216098 4.626332 5.189400 4.068357 6.381128 4.765362 5.418590 2.711833 7.730889 1.104413 10.089681 2.199252 11.025550 5.266997 6.502895 4.960873 3.779827 5.522189 1.787902 0.000000 4.829643 8.761322 2.117630 8.169170 2.674058 7.513292 5.215168 6.389497 4.046628 6.343536 5.583588 7.723639 2.706008 10.128740 1.105304 11.136734 2.200153 6.414732 4.848270 6.165217 8.356689 7.660655 10.391561 10.232262 0.000000 4.828765 8.764459 2.117411 8.174733 2.685327 7.512881 5.220625 6.392999 4.050508 6.344246 5.591851 7.727896 2.712003 10.132627 1.105359 11.140854 2.199936 6.173280 4.858042 6.423400 8.357096 7.657421 10.240541 10.391283 1.788548 0.000000 7.835192 3.397685 10.379708 4.837847 10.254591 5.365866 7.136304 5.798583 8.168140 6.043898 7.609618 4.607318 9.602560 2.164085 11.845773 1.105110 12.598753 7.339372 8.707088 7.336597 4.340440 5.999741 2.545090 2.544015 12.144473 12.149225 0.000000 6.622966 2.691411 9.273959 4.649585 9.425313 4.058122 6.347099 4.937291 7.195777 4.895489 7.082850 4.044679 8.643036 2.183107 10.752861 1.104177 11.387784 7.054666 8.144763 6.824079 3.071997 4.594935 3.116122 2.549884 11.036487 11.184898 1.787298 0.000000 6.626280 2.693111 9.279441 4.655046 9.432981 4.057238 6.353508 4.942055 7.201590 4.897813 7.090633 4.049287 8.649532 2.183401 10.759010 1.104173 11.394469 6.835253 8.152910 7.059466 3.069360 4.590537 2.549127 3.116364 11.187071 11.046459 1.787324 1.795958 0.000000 5.889540 10.338499 3.393356 10.124672 4.871804 8.597719 7.093535 8.056594 5.748755 7.647591 7.727186 9.491891 4.592020 11.790377 2.165954 12.612877 1.105386 8.440516 7.084004 8.437979 9.561560 8.470073 12.062808 12.058121 2.548906 2.548199 13.678662 12.479016 12.485905 0.000000 4.646365 9.161671 2.675587 9.213029 4.665723 7.252262 6.239330 7.000316 4.863735 6.416018 7.113981 8.452424 4.015039 10.633329 2.178770 11.348808 1.103499 7.724533 6.667833 7.922267 8.235962 7.050217 10.888151 11.029807 3.114216 2.548898 12.429401 11.248857 11.111812 1.791301 0.000000 4.648334 9.159705 2.676401 9.208975 4.659589 7.253798 6.235593 6.998078 4.861339 6.416373 7.108162 8.449489 4.011588 10.630651 2.178745 11.345842 1.103495 7.919650 6.661250 7.714943 8.236652 7.054860 11.031408 10.881010 2.548759 3.114073 12.425829 11.102290 11.252804 1.791333 1.789927 0.000000 1.0301208 0.1899059 0.1611662 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 7928 LenP2D= 25009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.33D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1180.35411802511 -1180.08786979540 0.266248229714 -1180.55248918160 -0.464619386203 -1180.66349632612 -0.111007144524 -1180.80469133902 -0.141195012897 -1180.82286023374 -0.018168894725 -1180.82489362745 -0.002033393707 -1180.82521410531 -0.000320477863 -1180.82526643774 -0.000052332424 -1180.82527156219 -0.000005124456 -1180.82527563952 -0.000004077321 -1180.82527569907 -0.000000059559 -1180.82527582324 -0.000000124165 -1180.82527592997 -0.000000106728 -1180.82527595827 -0.000000028302 -1180.82527596019 -0.000000001925 -1180.82527596044 -0.000000000242 -1180.82527596040 0.000000000034 -1180.82527596 18 1.177503922173e+03 -5.487572359072e+03 1.773961430476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09528639e+00 -1.96411278e+00 -1.18572424e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029777929 -0.066412868 0.005568895 -0.009089873 -0.026547703 -0.006842000 0.019750439 -0.026844560 0.003719295 0.014054379 0.027655935 0.007165925 -0.009407519 0.024665298 -0.002735815 0.004567297 -0.022852617 0.005982859 0.004991980 0.019605135 0.000611148 0.005325015 0.009073175 -0.005050663 -0.013100467 0.020112310 -0.003042415 0.027843907 -0.020186191 -0.000865145 0.001504776 0.011329558 -0.011437635 -0.013507094 0.007722645 0.004311444 -0.002535750 0.012923963 -0.001890419 0.026756962 0.007147417 0.000060079 -0.023184071 0.005415086 -0.002041839 -0.005776322 -0.007232978 -0.003315945 0.005837414 -0.008230396 0.001160080 0.008592878 -0.000950320 0.004281837 -0.009606703 -0.000416374 0.001965365 -0.001089562 0.004928638 0.004269686 0.001602255 0.009066699 -0.005144963 -0.003918234 -0.001752651 0.000568501 -0.000240178 0.007772006 0.000066623 0.001062467 0.006156997 0.005956988 -0.000938872 0.007923832 0.002622439 -0.000533775 0.007296622 -0.004153545 0.005752666 0.002340126 0.000509765 0.001880586 -0.005753630 0.004433426 -0.000099906 -0.000439131 -0.006568311 -0.006110268 0.002523977 -0.000643481 0.000113744 -0.003569804 -0.005580181 -0.000720242 -0.002470195 0.006058002 0.066412868 0.012518783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.85564924998 -1180.85581681107 -0.000167561084 -1180.85583535211 -0.000018541046 -1180.85582962270 0.000005729414 -1180.85583622730 -0.000006604604 -1180.85583627540 -0.000000048093 -1180.85583634220 -0.000000066800 -1180.85583635630 -0.000000014106 -1180.85583635649 -0.000000000184 -1180.85583635652 -0.000000000037 -1180.85583635649 0.000000000034 -1180.85583636 11 1.176114995791e+03 -5.432604073717e+03 1.747469437660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.123529 -18.807715 -18.793149 -18.754320 -18.746012 -14.039355 -10.028938 -10.021827 -9.998830 -9.962211 -9.949375 -9.937862 -9.936177 -9.926047 -9.906569 -9.890878 -9.875712 -7.724910 -5.747388 -5.742476 -5.735397 -1.000619 -0.991884 -0.925179 -0.914825 -0.879313 -0.800769 -0.722054 -0.704044 -0.699615 -0.678624 -0.626696 -0.595229 -0.581873 -0.557571 -0.541000 -0.521011 -0.504374 -0.480952 -0.467977 -0.439834 -0.427332 -0.420036 -0.409984 -0.399273 -0.394747 -0.387112 -0.371358 -0.370247 -0.358190 -0.353901 -0.351399 -0.350264 -0.347493 -0.343167 -0.327990 -0.325101 -0.314152 -0.312494 -0.307962 -0.292323 -0.274855 -0.257277 -0.245158 -0.227994 -0.227965 -0.215855 -0.187417 -0.073772 -0.065537 -0.021216 0.030068 0.030226 0.051527 0.066764 0.071189 0.072333 0.079102 0.094540 0.098529 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 S 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0.82725 0.31450 0.50023 0.87083 1.13238 0.85935 0.94142 0.91041 0.98008 1.16034 1.27854 0.20600 0.40332 0.49668 1.13240 0.85929 0.94857 0.90610 0.98897 1.15525 1.26913 0.19851 0.36197 0.47971 1.13252 0.85916 0.97355 0.86701 1.28375 1.05954 1.03551 0.42189 0.23145 0.39136 1.13253 0.85917 0.97423 0.86197 1.26788 1.06418 1.04455 0.42174 0.24324 0.39625 1.15905 0.83132 0.81944 0.74997 1.00566 0.97110 1.17649 0.20410 0.17278 0.50336 1.17446 0.81379 0.76152 0.37661 0.89352 0.92791 0.73072 -0.07138 -0.21761 0.16965 1.17418 0.81399 0.73572 0.44772 0.88921 0.86791 0.90346 -0.03594 -0.17501 0.26200 1.17430 0.81383 0.72643 0.75996 0.92155 0.78094 0.90993 0.08337 -0.02001 0.32510 1.17445 0.81388 0.74839 0.63989 0.85140 0.91097 0.77861 0.03295 0.05885 0.24631 1.17415 0.81429 0.72294 0.73601 0.97458 0.84407 0.92942 0.22583 0.14371 0.21981 1.17461 0.81376 0.79804 0.24301 0.87108 0.82640 0.75006 0.06096 0.07132 0.17578 1.17457 0.81383 0.79691 0.21149 0.88451 0.82214 0.75440 0.04738 0.05981 0.16072 1.17444 0.81422 0.75014 0.59279 0.67361 0.91630 0.98224 0.01731 0.08260 0.20124 1.17444 0.81423 0.75067 0.59460 0.66737 0.92931 0.97777 0.02231 0.08487 0.19683 1.17422 0.81436 0.72503 0.68761 0.90480 0.88329 0.93174 0.18742 0.15829 0.22155 1.17422 0.81436 0.72608 0.68187 0.90825 0.87629 0.93489 0.18623 0.13955 0.23296 0.50446 0.25239 0.50471 0.21401 0.50446 0.25250 0.46770 0.13690 0.49162 0.19035 0.51281 0.25488 0.51276 0.25470 0.51307 0.25970 0.51314 0.25992 0.50698 0.26903 0.50902 0.26591 0.50907 0.26612 0.50757 0.28290 0.50886 0.26178 0.50886 0.26178 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.290494 -0.368526 -0.299906 -0.255735 -0.265737 -0.593273 0.440798 0.116759 -0.475383 -0.255689 -0.784805 0.214997 0.274247 -0.204897 -0.212395 -0.688311 -0.674689 0.243146 0.281287 0.243035 0.395398 0.318022 0.232314 0.232544 0.227237 0.226948 0.223993 0.225069 0.224809 0.209532 0.229356 0.229361 0.00000 1.06409178e+00 -2.01490857e+00 -4.87810424e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7047 -5.1214 -0.1240 5.7930 -81.2503 -107.1994 -108.3603 -3.9256 -0.7184 0.6265 17.6864 -8.2627 -9.4236 -3.9256 -0.7184 0.6265 43.4798 -19.4632 32.3518 29.3070 -38.4281 7.0456 7.5213 17.0945 9.0945 1.6383 -5706.4188 -1244.7361 -150.4477 16.4006 27.6367 -70.7722 -4.0749 45.9002 -14.2876 -1478.5803 -1172.1577 -247.8664 -1.0618 13.4283 -0.2715 0 -1180.8558364 4.418E-9 3.766E-5 13.1493857,-6.1431368,-7.0062489,-2.9186013,-0.5340773,0.4657866 C01 [X(C11H15N1O4S1)] 1.0640918 -2.0149086 -0.048781 @ 0.000083389 0.000023061 -0.000038530 0.000038032 -0.000107254 0.000012563 0.000077005 0.000019404 0.000020803 -0.000006118 -0.000022367 0.000010772 -0.000018423 0.000060333 -0.000016840 0.000029932 0.000052284 -0.000109415 0.000079077 0.000057795 -0.000025181 -0.000032748 -0.000012594 0.000013418 -0.000081620 -0.000092117 -0.000004527 -0.000113929 -0.000050915 0.000067754 0.000061095 0.000001717 0.000008935 0.000014229 0.000122302 -0.000017895 -0.000036434 -0.000076800 0.000038496 -0.000032886 0.000017189 -0.000010463 -0.000033593 0.000013373 -0.000022712 0.000024184 -0.000010459 0.000017060 0.000005512 -0.000010403 -0.000003062 -0.000016440 -0.000000747 -0.000005938 -0.000011995 0.000017645 -0.000009543 -0.000022335 0.000000919 0.000009602 -0.000015834 -0.000015559 0.000008098 0.000020651 -0.000011679 0.000053382 0.000006627 0.000018447 -0.000001495 0.000000857 0.000008689 0.000011085 -0.000000753 0.000001513 0.000011656 0.000002304 0.000014018 0.000002419 -0.000005978 0.000009196 -0.000011122 -0.000002027 -0.000009844 0.000003341 -0.000011827 -0.000013339 -0.000011268 -0.000005267 0.000006435 0.000000717 0.000002029 -0.000004440 -0.000009006 0.000003283 -0.000005801 0.000006896 242.18699999999984 AuxInfo=1/0/N:16,17,11,14,15,7,8,9,10,12,13,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:32SOOO1O1NC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s6s8;s7;s2s4s8;s3s5s9;s2;s3;s14;s15;s11;s11;s11;s6;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000078537 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H15NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.18699999999984 0 1 AuxInfo=1/0/N:16,17,11,14,15,7,8,9,10,12,13,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:32SOOO1O1NC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s6s8;s7;s2s4s8;s3s5s9;s2;s3;s14;s15;s11;s11;s11;s6;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13534.inp" -scrdir="/scratch/" chk=000078537-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 000078537 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000038 0.027409 0.006711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.543661e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1328.1638528085 208 480 208 68 68 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.18699999999984 AuxInfo=1/0/N:16,17,11,14,15,7,8,9,10,12,13,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:32SOOO1O1NC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s6s8;s7;s2s4s8;s3s5s9;s2;s3;s14;s15;s11;s11;s11;s6;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.593969 0.000000 2.831030 7.003912 0.000000 5.118214 2.332176 6.745462 0.000000 4.052296 6.902180 2.339836 5.870288 0.000000 2.747042 2.644844 5.560653 4.341160 6.337374 0.000000 2.691614 3.783833 3.718312 3.031138 3.121036 3.721107 0.000000 2.681902 2.404285 4.677581 2.444738 4.529018 2.502199 1.456995 0.000000 1.835442 4.770536 2.356458 4.398646 2.441139 3.897158 1.396226 2.380752 0.000000 1.797899 2.809310 4.430938 3.730022 4.992185 1.364263 2.401029 1.422474 2.560200 0.000000 4.156661 4.500884 4.532759 2.904346 3.082917 5.084333 1.509578 2.613434 2.559075 3.833354 0.000000 4.103190 1.431769 6.102037 1.257068 5.662384 3.084222 2.565684 1.465104 3.763030 2.552063 3.084351 0.000000 2.831885 6.206520 1.411300 5.587424 1.261568 5.276288 2.585012 3.804092 1.458312 3.976442 3.163625 5.119894 0.000000 6.083536 1.491470 8.432418 2.715122 8.133082 4.015706 5.028928 3.768122 6.147386 4.300777 5.445568 2.470743 7.550730 0.000000 4.301912 8.459498 1.489987 8.036266 2.742144 7.042173 5.014790 6.101349 3.731782 5.920275 5.565436 7.493433 2.457280 9.868380 0.000000 6.752154 2.428587 9.338482 4.213696 9.330566 4.260757 6.211244 4.824754 7.169053 4.967857 6.825907 3.755615 8.616336 1.526606 10.813211 0.000000 4.792639 9.274195 2.421060 9.161917 4.235721 7.493738 6.138140 7.024867 4.764990 6.560344 6.896350 8.473126 3.732764 10.735653 1.525632 11.527938 0.000000 4.743836 4.431293 5.271733 2.627458 3.813213 5.352773 2.157532 2.913791 3.285020 4.208345 1.104405 3.041588 3.931686 5.206015 6.292435 6.630440 7.617000 0.000000 4.473255 5.563439 4.130454 3.989089 2.249287 5.879962 2.159414 3.512468 2.671608 4.556172 1.098774 4.161551 2.720318 6.543046 4.925209 7.912544 6.356623 1.803983 0.000000 4.743907 4.431463 5.271625 2.629578 3.812411 5.353083 2.157669 2.914358 3.284965 4.208914 1.104436 3.042563 3.931412 5.206045 6.291938 6.627949 7.614305 1.758328 1.803669 0.000000 3.677087 1.881667 6.438627 3.950417 6.973214 1.026685 4.100848 2.696234 4.570192 2.037713 5.290678 2.746483 6.005689 3.101668 7.928028 3.235416 8.460800 5.431241 6.207502 5.431618 0.000000 2.885315 3.596398 5.687315 5.356810 6.805615 1.016860 4.483129 3.411659 4.389983 2.088488 5.920127 4.099747 5.652107 4.887143 7.124469 4.907959 7.367913 6.237137 6.628986 6.238875 1.786337 0.000000 6.493032 2.116433 8.693794 2.650914 8.222855 4.623171 5.195119 4.071853 6.385383 4.765285 5.427101 2.716690 7.735915 1.104465 10.093887 2.199185 11.029989 4.969233 6.511433 5.277270 3.775457 5.516186 0.000000 6.492152 2.116375 8.690328 2.642504 8.216097 4.626332 5.189400 4.068356 6.381127 4.765361 5.418590 2.711832 7.730889 1.104413 10.089680 2.199251 11.025549 5.266997 6.502895 4.960872 3.779826 5.522189 1.787902 0.000000 4.829643 8.761322 2.117631 8.169170 2.674058 7.513292 5.215167 6.389497 4.046628 6.343536 5.583587 7.723639 2.706008 10.128739 1.105304 11.136734 2.200153 6.414732 4.848270 6.165217 8.356689 7.660655 10.391561 10.232261 0.000000 4.828764 8.764459 2.117411 8.174733 2.685328 7.512880 5.220625 6.392999 4.050507 6.344246 5.591851 7.727896 2.712002 10.132626 1.105359 11.140853 2.199935 6.173280 4.858041 6.423400 8.357096 7.657421 10.240542 10.391282 1.788548 0.000000 7.835192 3.397684 10.379707 4.837847 10.254590 5.365866 7.136304 5.798582 8.168140 6.043898 7.609617 4.607317 9.602559 2.164085 11.845772 1.105110 12.598752 7.339372 8.707087 7.336596 4.340439 5.999740 2.545088 2.544014 12.144473 12.149224 0.000000 6.622966 2.691411 9.273958 4.649585 9.425312 4.058122 6.347099 4.937291 7.195777 4.895489 7.082850 4.044679 8.643035 2.183107 10.752861 1.104177 11.387784 7.054666 8.144763 6.824078 3.071996 4.594935 3.116122 2.549883 11.036486 11.184897 1.787298 0.000000 6.626281 2.693111 9.279441 4.655046 9.432981 4.057238 6.353508 4.942055 7.201590 4.897814 7.090634 4.049287 8.649533 2.183402 10.759010 1.104174 11.394469 6.835253 8.152911 7.059466 3.069360 4.590537 2.549126 3.116364 11.187071 11.046459 1.787324 1.795959 0.000000 5.889540 10.338500 3.393357 10.124672 4.871806 8.597719 7.093536 8.056594 5.748755 7.647591 7.727186 9.491891 4.592020 11.790377 2.165954 12.612877 1.105386 8.440516 7.084004 8.437979 9.561560 8.470074 12.062809 12.058122 2.548907 2.548199 13.678662 12.479016 12.485906 0.000000 4.646366 9.161672 2.675588 9.213029 4.665724 7.252262 6.239331 7.000316 4.863735 6.416018 7.113981 8.452425 4.015039 10.633329 2.178771 11.348808 1.103499 7.724533 6.667834 7.922267 8.235963 7.050218 10.888152 11.029807 3.114217 2.548898 12.429401 11.248857 11.111813 1.791301 0.000000 4.648333 9.159705 2.676401 9.208974 4.659589 7.253797 6.235592 6.998078 4.861338 6.416372 7.108161 8.449488 4.011587 10.630650 2.178745 11.345841 1.103495 7.919649 6.661249 7.714942 8.236652 7.054860 11.031407 10.881010 2.548759 3.114072 12.425828 11.102289 11.252804 1.791333 1.789926 0.000000 C11H15NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.18699999999984 AuxInfo=1/0/N:16,17,11,14,15,7,8,9,10,12,13,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:32SOOO1O1NC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s6s8;s7;s2s4s8;s3s5s9;s2;s3;s14;s15;s11;s11;s11;s6;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0301209 0.1899059 0.1611663 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= 9316 NPrTT= 46761 LenC2= 7928 LenP2D= 25009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.33D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1180.41149975483 -1179.62749356356 0.784006191270 -1180.37259959500 -0.745106031442 -1180.78543328847 -0.412833693463 -1180.78679290325 -0.001359614783 -1180.85128108226 -0.064488179009 -1180.85499386723 -0.003712784973 -1180.85564971811 -0.000655850877 -1180.85580209747 -0.000152379358 -1180.85582115046 -0.000019052994 -1180.85582318668 -0.000002036222 -1180.85583488366 -0.000011696981 -1180.85583473964 0.000000144024 -1180.85583507174 -0.000000332101 -1180.85583520128 -0.000000129543 -1180.85583524305 -0.000000041766 -1180.85583524701 -0.000000003964 -1180.85583524708 -0.000000000070 -1180.85583524716 -0.000000000081 -1180.85583524717 -0.000000000003 -1180.85583525 20 1.176115011387e+03 -5.432604204671e+03 1.747469505228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811852. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.62D-15 1.01D-09 XBig12= 5.85D+02 1.81D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.62D-15 1.01D-09 XBig12= 2.30D+02 3.10D+00. 96 vectors produced by pass 2 Test12= 9.62D-15 1.01D-09 XBig12= 1.26D+00 1.26D-01. 96 vectors produced by pass 3 Test12= 9.62D-15 1.01D-09 XBig12= 7.58D-04 2.76D-03. 70 vectors produced by pass 4 Test12= 9.62D-15 1.01D-09 XBig12= 1.41D-07 4.18D-05. 12 vectors produced by pass 5 Test12= 9.62D-15 1.01D-09 XBig12= 1.92D-11 4.68D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.01D-09 XBig12= 3.86D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.849 -1.447 172.611 -0.001 0.051 85.836 442.686 -7.065 388.721 -0.027 0.210 134.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1751.300S 2017-06-13T09:58:16.000+02:00 -88.12353 -18.80771 -18.79315 -18.75432 -18.74601 -14.03935 -10.02894 -10.02183 -9.99883 -9.96221 -9.94938 -9.93786 -9.93618 -9.92605 -9.90657 -9.89088 -9.87571 -7.72491 -5.74739 -5.74247 -5.73540 -1.00062 -0.99188 -0.92518 -0.91483 -0.87931 -0.80077 -0.72205 -0.70404 -0.69961 -0.67862 -0.62670 -0.59523 -0.58187 -0.55757 -0.54100 -0.52101 -0.50437 -0.48095 -0.46798 -0.43983 -0.42733 -0.42004 -0.40998 -0.39927 -0.39475 -0.38711 -0.37136 -0.37025 -0.35819 -0.35390 -0.35140 -0.35026 -0.34749 -0.34317 -0.32799 -0.32510 -0.31415 -0.31249 -0.30796 -0.29232 -0.27485 -0.25728 -0.24516 -0.22799 -0.22796 -0.21585 -0.18742 -0.07377 -0.06554 -0.02122 0.03007 0.03023 0.05153 0.06676 0.07119 0.07233 0.07910 0.09454 0.09853 0.11272 0.12237 0.13054 0.14436 0.15405 0.15707 0.15965 0.16832 0.17332 0.17690 0.17870 0.18260 0.19355 0.19446 0.19652 0.20196 0.20612 0.21509 0.23845 0.23872 0.25242 0.25858 0.26296 0.26871 0.27301 0.27486 0.28236 0.28465 0.29436 0.29780 0.30072 0.30916 0.31798 0.32510 0.33663 0.34549 0.35897 0.36769 0.37355 0.38399 0.39563 0.40540 0.40563 0.41204 0.43356 0.43981 0.45418 0.46867 0.47155 0.47223 0.50043 0.50985 0.51104 0.51746 0.52837 0.53804 0.55053 0.57395 0.58988 0.61005 0.66066 0.70735 0.72250 0.72337 0.73439 0.73673 0.78627 0.80914 0.81425 0.82011 0.84003 0.84891 0.85968 0.87032 0.88367 0.90576 0.93286 0.93841 0.94615 0.95942 1.00267 1.01780 1.02931 1.03057 1.05279 1.05855 1.06777 1.07178 1.07429 1.08424 1.08555 1.11200 1.11782 1.13929 1.17894 1.20173 1.24614 1.25852 1.27412 1.29127 1.31003 1.36764 1.45249 1.68174 1.70174 1.74677 1.75886 5.08854 5.12849 5.26249 7.51948 22.30082 22.47860 22.49406 22.49816 22.58079 22.59467 22.61308 22.62581 22.65255 22.69888 22.78712 31.47414 41.51777 41.52316 41.55712 41.56657 191.79490 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.290478 -0.368524 -0.299907 -0.255732 -0.265738 -0.593274 0.440801 0.116759 -0.475372 -0.255683 -0.784807 0.214988 0.274245 -0.204889 -0.212389 -0.688311 -0.674691 0.243150 0.281285 0.243034 0.395398 0.318022 0.232308 0.232547 0.227235 0.226947 0.223993 0.225069 0.224808 0.209532 0.229356 0.229361 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 S O O O O N C C C C C C C C C C C 0.290478 -0.368524 -0.299907 -0.255732 -0.265738 0.120146 0.440801 0.116759 -0.475372 -0.255683 -0.017338 0.214988 0.274245 0.259966 0.241793 -0.014441 -0.006442 0.00000 1.05854500e+00 -2.01841756e+00 -2.61715942e-03 2.63848522e+02 -1.44739140e+00 1.72610633e+02 -8.21662129e-04 5.11834773e-02 8.58362919e+01 -7.6098 -1.2928 -0.0001 0.0007 0.0012 5.6417 26.5493 37.6466 58.4649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5282 37.2107 58.3972 71.0373 71.4705 85.0979 90.9791 115.9334 134.3537 143.7407 158.2498 197.8026 236.1434 246.8522 253.0220 263.3904 284.2415 297.3376 328.0997 337.7741 354.3550 376.0164 392.5044 425.2127 431.6135 490.8307 540.2349 540.4564 620.3714 621.2479 684.0764 707.2476 719.8938 747.2129 755.1031 799.6328 800.2721 804.3008 828.5268 871.6485 952.5029 1004.5152 1015.7499 1034.0473 1041.3924 1045.6643 1109.8230 1112.0616 1112.7187 1136.4153 1138.5071 1171.9229 1233.7890 1248.3500 1249.0034 1330.7453 1354.5055 1359.4812 1397.5487 1399.1851 1401.8181 1421.0124 1443.8856 1463.6336 1467.8676 1474.6167 1475.0367 1475.9807 1487.5265 1488.1668 1516.3203 1552.7196 1595.0929 1603.6366 1627.4578 2991.3397 2995.2832 2999.0445 3007.2436 3015.8124 3064.8255 3071.1806 3073.4825 3089.4520 3091.6624 3102.0319 3106.6302 3132.4608 3420.3496 3650.4332 3.3333 3.3660 2.1888 4.0825 4.9281 6.3818 3.0395 4.1098 2.7927 4.0499 1.0448 5.5582 2.1756 1.2357 4.7868 1.6865 3.2871 5.5188 6.3995 3.8911 5.3525 5.8767 4.3382 1.2996 5.9055 7.5611 3.8284 5.4074 6.3423 6.6100 1.2414 9.9485 6.0555 5.8737 6.6352 1.1010 1.1004 4.0105 3.5969 3.3558 7.3107 3.2101 1.9096 3.1536 1.5226 4.6095 2.2176 2.2594 2.4010 1.4620 1.4686 2.9586 4.6709 1.1339 1.1298 2.8849 1.6492 1.5212 1.2700 1.2298 1.2680 3.8786 1.2615 1.0402 1.0410 1.0456 1.0586 1.0572 1.0727 1.0759 2.8137 5.4342 1.9663 4.5106 9.5647 1.0357 1.0359 1.0376 1.0580 1.0582 1.1067 1.1055 1.0954 1.0983 1.0985 1.1040 1.1024 1.1006 1.0533 1.0961 0.0014 0.0027 0.0044 0.0121 0.0148 0.0272 0.0148 0.0325 0.0297 0.0493 0.0154 0.1281 0.0715 0.0444 0.1806 0.0689 0.1565 0.2875 0.4059 0.2616 0.3960 0.4896 0.3938 0.1384 0.6482 1.0732 0.6583 0.9306 1.4381 1.5031 0.3423 2.9319 1.8490 1.9322 2.2290 0.4148 0.4152 1.5286 1.4548 1.5022 3.9079 1.9084 1.1608 1.9867 0.9729 2.9695 1.6093 1.6463 1.7515 1.1124 1.1216 2.3941 4.1892 1.0411 1.0385 3.0100 1.7827 1.6565 1.4615 1.4186 1.4681 4.6145 1.5495 1.3130 1.3215 1.3396 1.3571 1.3570 1.3985 1.4038 3.8117 7.7191 2.9477 6.8344 14.9259 5.4603 5.4756 5.4988 5.6374 5.6705 6.1246 6.1435 6.0967 6.1765 6.1863 6.2592 6.2683 6.3631 7.2604 8.6060 0.1529 0.3840 1.2934 0.9361 0.2706 1.3572 0.6254 0.9673 9.5723 1.7793 0.0104 2.3892 3.0366 0.0007 0.7997 0.1566 0.8059 8.5820 4.3449 32.4915 1.7102 1.1437 6.8330 105.7809 4.5489 0.3242 30.3059 4.2634 14.6929 12.8528 99.5945 7.7902 5.8792 29.5469 7.4895 3.9749 3.3471 30.4669 1.5927 33.5010 244.1823 31.7398 41.9452 445.2547 5.4015 89.5380 0.4605 46.4613 61.1606 5.4425 5.1734 360.3214 289.4290 0.0082 0.0043 8.2330 18.8930 1.0572 45.1604 37.4331 19.8290 240.8625 57.2162 11.7952 12.6891 14.8404 11.0486 9.1311 5.9114 8.4559 199.6370 127.0250 475.4668 240.4867 330.7894 20.8550 24.8865 6.8836 27.0077 20.7872 9.8473 1.1643 9.2239 34.7590 34.6979 51.6075 45.9938 3.5001 232.1217 90.2344 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 0.13 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.33 0.00 0.00 -0.12 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.02 0.02 0.00 0.00 0.00 0.11 0.00 0.00 0.16 -0.08 0.17 0.09 0.08 -0.17 0.10 -0.04 0.00 -0.11 0.04 -0.01 -0.11 0.00 -0.01 -0.37 0.08 -0.18 -0.44 -0.08 0.17 -0.44 0.00 0.00 -0.17 0.04 -0.01 -0.11 -0.04 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.06 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