Gaussian 09 GINC-KIMIK2133 CBGUSER 000005330 EM64L-G09RevD.01 14-Apr-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 268.2076999999998 0 1 AuxInfo=1/0/N:19,13,14,10,11,16,17,12,9,15,18,7,6,8,5,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;s6;s1;s9;s9;s7;s10s12;s11s12;s5s6;s15;s16;s4s8s17;s4;s5;s10;s11;s13;s14;s16;s17;s7;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31711.inp" -scrdir="/scratch/" chk=000005330.chk nprocshared=8 mem=31GB #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 000005330 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 19 19 19 2 3 5 9 18 19 15 20 8 15 12 27 28 18 10 11 13 21 14 22 13 14 23 24 16 17 25 18 26 29 30 31 1.4583 1.4578 1.723 1.7459 1.3678 1.4236 1.4382 1.0288 1.3601 1.3445 1.4102 1.0113 1.0114 1.3501 1.3949 1.3949 1.3949 1.0863 1.3949 1.0863 1.3949 1.3949 1.087 1.0871 1.3744 1.3838 1.0844 1.3804 1.0846 1.0951 1.0941 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 2 2 2 3 3 5 18 1 1 15 8 12 12 27 6 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 5 5 6 15 15 17 16 16 18 4 4 8 4 4 4 29 29 30 1 1 1 1 1 1 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 9 5 9 9 19 15 20 20 15 27 28 28 18 10 11 11 13 21 21 14 22 22 13 14 14 12 23 23 12 24 24 6 16 16 17 25 25 18 26 26 8 17 17 29 30 31 30 31 31 118.8018 108.0787 107.7402 109.5498 108.6751 102.8082 116.8265 118.0731 114.9905 114.0552 118.7108 120.0295 120.0392 119.9304 119.169 120.0015 120.0 119.9985 119.9959 121.2902 118.712 119.9998 121.3007 118.6995 120.0424 119.9683 119.9893 120.0096 119.3132 120.6771 120.0069 119.2953 120.6977 116.1346 120.0481 123.8173 117.4742 122.0083 120.5174 117.9053 120.6658 121.4289 117.3472 119.7294 122.9235 110.9701 107.9206 110.9794 107.9791 110.8688 107.9797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 3 3 9 9 2 2 3 3 5 5 19 19 18 18 18 1 1 20 20 15 8 8 27 27 28 28 6 6 1 1 11 11 1 1 10 10 9 9 21 21 9 9 22 22 7 7 14 14 7 7 13 13 5 5 6 6 15 15 25 25 16 16 26 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 18 18 19 19 19 15 15 15 15 8 15 15 12 12 12 12 18 18 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 15 20 15 20 15 20 10 11 10 11 10 11 8 17 29 30 31 6 16 6 16 18 5 16 13 14 13 14 4 17 13 21 13 21 14 22 14 22 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 24 17 25 17 25 18 26 18 26 4 8 4 8 165.8061 26.4932 -63.3709 157.3162 52.0453 -87.2676 -24.0045 156.0562 -153.9515 26.1093 90.0033 -89.9359 0.0035 -179.9968 -61.8691 -179.9919 61.8792 67.4887 -112.5063 -152.8338 27.1711 0.0007 -179.9994 -0.0046 -0.2103 179.8556 -179.8528 0.213 -179.9997 0.0006 -179.9325 -0.4316 0.0067 179.5076 179.9468 0.0299 0.0075 -179.9094 -0.0232 179.8898 -179.5369 0.3761 -0.0053 -179.9657 179.9137 -0.0466 -179.9087 0.1795 0.0254 -179.8864 179.923 -0.1172 -0.0112 179.9487 -179.9985 0.1087 0.0069 -179.8859 -0.0052 -179.9435 179.8893 -0.049 -179.998 0.0017 -0.0602 179.9396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51794 LenC2= 9003 LenP2D= 28928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.26D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00461 0.01142 0.01378 0.01550 0.01557 0.01623 0.01849 0.01983 0.02108 0.02119 0.02143 0.02155 0.02156 0.02157 0.02163 0.02167 0.02230 0.02330 0.02344 0.02352 0.02364 0.02441 0.03202 0.08552 0.09766 0.10326 0.10809 0.11036 0.13509 0.14508 0.15152 0.15773 0.15998 0.16000 0.16000 0.16001 0.16003 0.16011 0.16037 0.16102 0.16585 0.18639 0.19915 0.21962 0.22033 0.23012 0.23989 0.24644 0.24752 0.25002 0.25030 0.25273 0.25570 0.26368 0.27483 0.32654 0.34237 0.34324 0.34524 0.35158 0.35173 0.35263 0.35411 0.35456 0.35879 0.41287 0.42128 0.42363 0.42585 0.43669 0.45510 0.45739 0.45763 0.45913 0.46273 0.46433 0.46499 0.47032 0.48444 0.49127 0.51567 0.52135 0.53915 0.54655 0.60569 0.91365 RFO step: Lambda=-5.37721345D-08. 1 2 3 0.00277235 0.00000372 0.00000000 0.00000159 0.00000019 0.00000019 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.08083 3.06190 3.60345 3.51324 2.61391 2.79699 2.63649 1.94625 2.59354 2.59671 2.62523 1.92006 1.92008 2.56964 2.65895 2.65873 2.65449 2.06839 2.65325 2.06714 2.70045 2.70219 2.07110 2.07094 2.71142 2.63208 2.06820 2.69343 2.06455 2.08484 2.07788 2.08464 2.10728 1.73311 1.89259 1.92226 1.93840 1.84431 2.03495 2.10575 1.85960 2.07656 2.08466 2.11186 2.10999 2.06133 2.08752 2.04297 2.08692 2.15265 2.06355 2.09665 2.12284 2.05927 2.09696 2.12636 2.10194 2.10047 2.08078 2.10280 2.08905 2.09133 2.10729 2.08555 2.09030 2.02736 2.12197 2.13309 2.06037 2.10883 2.11398 2.04601 2.13988 2.09720 2.07975 2.04902 2.15439 1.92918 1.81887 1.92854 1.94289 1.89964 1.94418 -2.80824 -0.36866 -0.57924 1.86035 1.51566 -2.32794 -0.08738 3.01718 -2.44164 0.66293 1.75728 -1.42134 0.01095 -3.12332 -1.07083 3.12330 1.03305 -0.62488 2.55791 -2.98038 0.20241 0.01550 -3.09409 0.00602 0.00198 -3.13952 3.13774 -0.00376 3.12881 -0.02057 3.09485 -0.02843 -0.00819 -3.13147 -3.09291 0.08516 0.00921 -3.09590 0.00273 -3.13531 3.12572 -0.01232 -0.00481 -3.13725 3.09966 -0.03278 -3.14026 -0.00222 0.00124 3.13928 3.14133 -0.00944 -0.00017 3.13224 3.07498 -0.06332 -0.02291 3.12198 0.01771 -3.13873 -3.12718 -0.00044 3.13716 0.00322 0.01004 -3.12390 0.00003 0.00011 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 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 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00019 0.00038 0.00017 -0.00005 0.00011 0.00017 0.00006 -0.00002 -0.00003 0.00006 -0.00001 -0.00001 0.00008 -0.00007 -0.00004 0.00006 -0.00001 0.00006 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00026 -0.00006 0.00003 0.00007 -0.00038 -0.00001 -0.00009 0.00001 -0.00026 0.00001 -0.00005 -0.00003 0.00008 -0.00002 0.00001 -0.00008 0.00007 -0.00003 0.00006 -0.00003 -0.00004 0.00014 -0.00010 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 0.00006 -0.00001 -0.00002 0.00004 -0.00004 0.00002 0.00002 -0.00001 0.00010 -0.00009 -0.00001 -0.00004 0.00005 -0.00002 0.00002 0.00000 -0.00005 -0.00001 -0.00003 -0.00002 0.00011 -0.00001 0.00140 0.00089 0.00160 0.00109 0.00148 0.00097 0.00087 0.00092 0.00082 0.00087 0.00098 0.00103 -0.00022 -0.00015 -0.00013 -0.00008 -0.00005 -0.00146 -0.00151 -0.00101 -0.00106 0.00010 -0.00005 0.00000 0.00003 0.00005 -0.00003 -0.00002 -0.00004 -0.00011 0.00007 0.00001 0.00002 -0.00004 -0.00014 -0.00005 -0.00008 0.00000 0.00002 0.00000 0.00009 0.00006 0.00010 0.00005 0.00002 -0.00003 0.00002 0.00004 0.00000 0.00002 -0.00008 -0.00003 -0.00006 -0.00001 -0.00005 -0.00008 -0.00009 -0.00013 0.00009 0.00003 0.00012 0.00007 -0.00005 0.00001 0.00000 0.00007 0.00000 0.00006 0.00036 -0.00006 0.00001 -0.00004 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00011 0.00009 -0.00006 -0.00010 0.00018 -0.00002 0.00011 -0.00031 -0.00031 -0.00011 0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00008 -0.00004 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00006 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00002 0.00003 -0.00004 0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00087 -0.00006 0.00075 -0.00018 0.00090 -0.00002 0.00103 0.00108 0.00108 0.00113 0.00111 0.00116 0.00003 -0.00005 -0.00007 -0.00006 -0.00007 -0.00136 -0.00134 -0.00023 -0.00021 0.00016 -0.00002 -0.00003 0.00006 -0.00007 0.00004 -0.00008 -0.00023 -0.00014 0.00005 -0.00009 0.00000 -0.00014 0.00003 0.00005 0.00008 0.00010 -0.00009 -0.00006 0.00005 0.00008 -0.00007 0.00000 -0.00010 -0.00002 -0.00002 -0.00005 0.00010 0.00007 0.00011 0.00003 -0.00002 -0.00009 -0.00013 -0.00010 -0.00011 -0.00008 0.00013 0.00008 0.00009 0.00005 0.00008 0.00000 0.00013 0.00004 0.00014 0.00025 0.00073 0.00011 -0.00004 0.00007 0.00014 0.00006 -0.00005 -0.00004 0.00005 -0.00001 -0.00001 0.00012 -0.00004 -0.00003 0.00005 0.00000 0.00004 0.00004 -0.00004 -0.00001 0.00000 0.00000 -0.00004 0.00006 -0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00002 -0.00008 0.00035 -0.00012 -0.00007 0.00025 -0.00040 0.00009 -0.00040 -0.00030 -0.00037 0.00006 -0.00006 -0.00004 0.00010 -0.00003 -0.00004 0.00001 0.00004 -0.00002 0.00005 -0.00003 -0.00002 0.00010 -0.00009 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00007 -0.00001 -0.00004 0.00005 -0.00007 0.00008 -0.00001 -0.00001 0.00011 -0.00010 0.00002 -0.00007 0.00005 -0.00001 0.00005 -0.00004 -0.00002 -0.00001 -0.00001 -0.00004 0.00008 -0.00001 0.00226 0.00083 0.00235 0.00091 0.00238 0.00095 0.00191 0.00201 0.00190 0.00200 0.00209 0.00219 -0.00018 -0.00020 -0.00020 -0.00014 -0.00012 -0.00282 -0.00285 -0.00124 -0.00127 0.00026 -0.00007 -0.00003 0.00009 -0.00002 0.00001 -0.00010 -0.00027 -0.00025 0.00012 -0.00008 0.00002 -0.00018 -0.00010 0.00000 0.00000 0.00011 -0.00007 -0.00007 0.00013 0.00014 0.00003 0.00005 -0.00008 -0.00005 -0.00001 -0.00001 0.00010 0.00009 0.00003 0.00000 -0.00008 -0.00010 -0.00018 -0.00018 -0.00021 -0.00021 0.00021 0.00011 0.00021 0.00011 0.00003 0.00001 0.00012 0.00011 3.08097 3.06215 3.60419 3.51336 2.61386 2.79706 2.63663 1.94631 2.59349 2.59667 2.62528 1.92005 1.92007 2.56976 2.65890 2.65870 2.65454 2.06839 2.65329 2.06718 2.70041 2.70218 2.07109 2.07094 2.71139 2.63215 2.06820 2.69339 2.06455 2.08483 2.07790 2.08462 2.10721 1.73347 1.89246 1.92219 1.93866 1.84392 2.03504 2.10536 1.85930 2.07619 2.08472 2.11180 2.10995 2.06142 2.08749 2.04293 2.08693 2.15269 2.06352 2.09670 2.12282 2.05925 2.09706 2.12627 2.10193 2.10046 2.08079 2.10280 2.08897 2.09141 2.10728 2.08551 2.09036 2.02729 2.12205 2.13308 2.06036 2.10894 2.11388 2.04603 2.13981 2.09725 2.07974 2.04907 2.15434 1.92916 1.81887 1.92853 1.94284 1.89972 1.94417 -2.80598 -0.36783 -0.57689 1.86126 1.51804 -2.32700 -0.08548 3.01919 -2.43974 0.66493 1.75937 -1.41915 0.01077 -3.12352 -1.07103 3.12317 1.03293 -0.62770 2.55506 -2.98162 0.20114 0.01576 -3.09415 0.00599 0.00207 -3.13954 3.13775 -0.00386 3.12854 -0.02082 3.09498 -0.02850 -0.00817 -3.13165 -3.09301 0.08517 0.00922 -3.09580 0.00266 -3.13538 3.12586 -0.01218 -0.00478 -3.13720 3.09958 -0.03283 -3.14027 -0.00223 0.00134 3.13938 3.14136 -0.00944 -0.00025 3.13214 3.07480 -0.06350 -0.02311 3.12177 0.01793 -3.13862 -3.12697 -0.00033 3.13718 0.00323 0.01016 -3.12379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000014 0.008167 0.002773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.074307e-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 1 1 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 19 19 19 2 3 5 9 18 19 15 20 8 15 12 27 28 18 10 11 13 21 14 22 13 14 23 24 16 17 25 18 26 29 30 31 1.6303 1.6203 1.9069 1.8591 1.3832 1.4801 1.3952 1.0299 1.3724 1.3741 1.3892 1.0161 1.0161 1.3598 1.4071 1.4069 1.4047 1.0945 1.404 1.0939 1.429 1.4299 1.096 1.0959 1.4348 1.3928 1.0944 1.4253 1.0925 1.1032 1.0996 1.1031 -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 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 2 2 2 3 3 5 18 1 1 15 8 12 12 27 6 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 5 5 6 15 15 17 16 16 18 4 4 8 4 4 4 29 29 30 1 1 1 1 1 1 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 9 5 9 9 19 15 20 20 15 27 28 28 18 10 11 11 13 21 21 14 22 22 13 14 14 12 23 23 12 24 24 6 16 16 17 25 25 18 26 26 8 17 17 29 30 31 30 31 31 120.7384 99.3001 108.4372 110.1374 111.0623 105.6713 116.5939 120.6508 106.5473 118.9779 119.4423 121.0006 120.8932 118.1054 119.6061 117.0538 119.572 123.3378 118.2324 120.1289 121.63 117.9874 120.1472 121.8312 120.432 120.3481 119.2198 120.4817 119.6936 119.8244 120.7389 119.4934 119.7656 116.1592 121.5797 122.2171 118.0506 120.8268 121.1224 117.2276 122.6063 120.1606 119.1611 117.4003 123.4372 110.5341 104.2138 110.4971 111.3192 108.8416 111.3931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 9 9 2 2 3 3 5 5 19 19 18 18 18 1 1 20 20 15 8 8 27 27 28 28 6 6 1 1 11 11 1 1 10 10 9 9 21 21 9 9 22 22 7 7 14 14 7 7 13 13 5 5 6 6 15 15 25 25 16 16 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 18 18 19 19 19 15 15 15 15 8 15 15 12 12 12 12 18 18 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 15 20 15 20 15 20 10 11 10 11 10 11 8 17 29 30 31 6 16 6 16 18 5 16 13 14 13 14 4 17 13 21 13 21 14 22 14 22 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 24 17 25 17 25 18 26 18 26 4 8 4 -160.9003 -21.1224 -33.1879 106.59 86.8408 -133.3813 -5.0067 172.8717 -139.8955 37.9829 100.6846 -81.437 0.6275 -178.9532 -61.3541 178.952 59.1896 -35.8029 146.5575 -170.7634 11.5971 0.8883 -177.2782 0.3449 0.1135 -179.8815 179.7794 -0.2157 179.2678 -1.1783 177.322 -1.6288 -0.4693 -179.4201 -177.2104 4.8794 0.5279 -177.3822 0.1566 -179.6401 179.0908 -0.7059 -0.2756 -179.7511 177.5974 -1.8782 -179.9238 -0.1274 0.0713 179.8677 179.9852 -0.5407 -0.0099 179.4642 176.1832 -3.6281 -1.3124 178.8762 1.0149 -179.8362 -179.1744 -0.0255 179.7459 0.1847 0.5751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2076999999998 AuxInfo=1/0/N:19,13,14,10,11,16,17,12,9,15,18,7,6,8,5,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;s6;s1;s9;s9;s7;s10s12;s11s12;s5s6;s15;s16;s4s8s17;s4;s5;s10;s11;s13;s14;s16;s17;s7;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458292 0.000000 1.457785 2.510014 0.000000 6.439191 7.785552 6.419249 0.000000 1.722954 2.579652 2.602819 5.467843 0.000000 3.230420 4.558029 3.092467 3.570507 2.362114 0.000000 5.946070 6.539979 6.559848 7.425905 6.546786 6.901584 0.000000 4.481338 5.854299 4.264411 2.321681 3.618601 1.360054 7.126887 0.000000 1.745904 2.593522 2.608302 6.176950 2.711176 3.745410 4.200167 4.666029 0.000000 2.725718 2.943133 3.851426 7.040353 3.502128 4.910345 3.705478 5.786519 1.394931 0.000000 2.725689 3.846349 2.973110 5.514916 3.501420 3.624394 3.704831 4.210573 1.394922 2.416066 0.000000 4.535842 5.170527 5.190003 6.745322 5.196106 5.693179 1.410229 6.091897 2.789939 2.416173 2.416106 0.000000 4.023866 4.320367 4.989896 7.296254 4.699752 5.770718 2.429869 6.414876 2.416009 1.394893 2.789721 1.394929 0.000000 4.023872 4.979703 4.348005 5.838426 4.699352 4.725266 2.428929 5.039713 2.416046 2.789797 1.394891 1.394891 2.415925 0.000000 2.714613 3.883125 3.205127 4.031319 1.438177 1.344525 6.323734 2.326886 3.101212 4.012127 3.354839 5.084593 4.920642 4.401418 0.000000 3.706516 4.734296 4.423290 3.624339 2.436565 2.398674 5.951235 2.763270 3.574181 4.133611 3.743152 4.886038 4.757472 4.422719 1.374403 0.000000 4.853256 6.012242 5.323407 2.376780 3.685528 2.763340 6.215593 2.398730 4.544701 5.159770 4.322582 5.353027 5.533584 4.762904 2.357728 1.383829 0.000000 5.127964 6.445745 5.214512 1.367826 4.101173 2.337136 6.798118 1.350051 4.981725 5.872650 4.503632 5.923710 6.294543 5.041763 2.663946 2.368220 1.380389 0.000000 7.026106 8.432010 6.712486 1.423646 6.200895 3.989955 8.279779 2.631455 6.904735 7.931242 6.116438 7.589874 8.238099 6.509751 4.821099 4.744561 3.654965 2.378089 0.000000 2.350480 2.700047 3.481197 5.992834 1.028813 3.218507 6.785818 4.372098 3.176752 3.581870 4.162259 5.480395 4.774877 5.224487 2.081595 2.605778 3.962282 4.638660 6.864630 0.000000 2.891637 2.592416 4.201316 7.738180 3.574218 5.401318 4.568305 6.402236 2.167890 1.086255 3.408946 3.391655 2.140448 3.875833 4.374915 4.514245 5.692063 6.504949 8.674047 3.391727 0.000000 2.891781 4.205177 2.631105 5.067934 3.576206 3.094141 4.567318 3.584482 2.168028 3.409070 1.086301 3.391560 3.875819 2.140347 3.242273 3.863040 4.272675 4.118012 5.449475 4.424036 4.321633 0.000000 4.873275 4.928775 5.942003 8.145296 5.481396 6.731952 2.670888 7.379696 3.396440 2.147562 3.876682 2.162100 1.087017 3.405563 5.780488 5.491652 6.281643 7.166069 9.162915 5.389510 2.448938 4.962822 0.000000 4.873085 5.935746 4.960494 5.672822 5.480897 5.073270 2.669748 5.133398 3.396375 3.876794 2.147398 2.162315 3.405741 1.087056 4.977846 4.967852 5.030372 5.100325 6.202881 6.088730 4.962871 2.448463 4.311732 0.000000 3.913898 4.669028 4.915881 4.518154 2.689085 3.379981 5.791609 3.847634 3.652427 3.840461 4.082701 4.776668 4.414176 4.626718 2.155221 1.084433 2.148269 3.361444 5.732551 2.461367 4.046264 4.455686 4.973949 5.308107 0.000000 5.741534 6.818348 6.319397 2.637317 4.580066 3.847813 6.272262 3.379196 5.245054 5.648177 5.007528 5.605800 5.818584 5.199323 3.353025 2.149939 1.084568 2.154782 4.050525 4.698580 6.163752 5.083967 6.440171 5.413747 2.487668 0.000000 6.511704 6.931784 7.261243 8.201137 7.091325 7.668113 1.011303 7.945800 4.787345 4.023238 4.517833 2.106874 2.635682 3.342330 6.967411 6.511167 6.841584 7.554600 9.134415 7.203838 4.710239 5.453619 2.444950 3.676880 6.198075 6.809308 0.000000 6.511099 7.244677 6.955030 7.305827 7.090513 7.130090 1.011384 7.191048 4.786881 4.518196 4.022065 2.107040 3.343163 2.634412 6.710356 6.337340 6.407081 6.839046 8.059584 7.425965 5.454313 4.708511 3.678047 2.443214 6.308996 6.435655 1.751083 0.000000 6.711370 8.157268 6.247155 2.083728 6.146251 3.889577 7.827259 2.621362 6.517678 7.618035 5.585405 7.143037 7.893203 5.955565 4.839433 4.939152 3.999263 2.697651 1.095105 6.920032 8.436517 4.818207 8.869140 5.547696 5.957258 4.514809 8.740029 7.545432 0.000000 8.078957 9.486009 7.779392 2.045108 7.244726 5.072766 8.854526 3.712727 7.861417 8.832172 7.009974 8.299998 9.030350 7.258418 5.842994 5.630499 4.421013 3.281476 1.094131 7.869519 9.601723 6.373752 9.920616 6.849592 6.557255 4.597873 9.694759 8.547733 1.770895 0.000000 7.078977 8.444145 6.693305 2.083802 6.146499 3.889857 9.061514 2.621648 7.223768 8.313905 6.573769 8.253725 8.779955 7.154405 4.839668 4.939361 3.999412 2.697837 1.095054 6.807552 8.971702 5.849215 9.720508 6.947525 5.957993 4.515286 9.911313 8.913601 1.803546 1.770860 0.000000 0.4578403 0.2616383 0.1937237 -14.04089 -14.03139 -14.02825 -10.00946 -9.99153 -9.97381 -9.94903 -9.94610 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8.106128 8.132104 7.107297 2.424519 1.392839 0.000000 5.321838 6.641957 5.159126 1.383220 4.112035 2.361485 8.655963 1.359794 5.856693 7.076885 5.458359 7.586634 7.852601 6.438149 2.719771 2.405839 1.425301 0.000000 7.130697 8.630043 6.697459 1.480101 6.277720 4.082737 9.277285 2.711841 7.293994 8.562891 6.471318 8.442994 9.071120 7.138967 4.944136 4.842044 3.741829 2.436598 0.000000 2.411539 2.582529 3.428280 6.103466 1.029912 3.282727 7.616558 4.456146 3.729518 4.358566 4.608016 6.283063 5.636723 5.829446 2.097497 2.673399 4.050029 4.733997 7.032965 0.000000 2.890573 2.508189 4.275380 8.884259 3.916298 5.309667 4.628838 6.634673 2.173457 1.094546 3.457499 3.462621 2.187197 3.933898 5.113180 6.350305 7.506013 7.575755 9.268000 4.160708 0.000000 2.953005 4.486261 2.943799 5.635293 3.597913 2.522799 4.629733 3.314904 2.173002 3.456714 1.093884 3.465671 3.938392 2.188147 3.528086 4.880326 5.337693 4.636924 5.518388 4.586673 4.342091 0.000000 4.962882 4.991363 6.121832 10.007751 5.881225 6.624841 2.689122 7.754664 3.410639 2.167848 3.941429 2.191143 1.095977 3.460496 6.805892 8.104254 9.056831 8.847879 10.108394 6.339837 2.521721 5.034330 0.000000 4.995941 6.227148 5.261229 7.279218 5.683424 4.696126 2.687344 5.203123 3.406389 3.935720 2.165031 2.191265 3.459857 1.095892 5.718612 7.022451 7.368672 6.513389 6.829800 6.639007 5.029770 2.520816 4.367875 0.000000 4.496424 5.032019 4.926420 4.563737 2.738437 3.444257 9.299249 3.907747 5.690133 6.548953 6.118690 8.038743 7.681930 7.319198 2.205891 1.094446 2.171089 3.416733 5.842220 2.511575 6.540187 5.732549 8.467143 7.873516 0.000000 6.245357 7.191837 6.258680 2.626134 4.642159 3.914576 10.301027 3.426470 7.154856 8.229440 7.104572 9.164557 9.171075 8.180618 3.440501 2.184845 1.092511 2.188556 4.098987 4.821425 8.483255 6.424797 10.071223 8.420696 2.547291 0.000000 6.618463 7.081228 7.481199 10.445396 7.449095 7.476552 1.016053 8.312321 4.788644 4.057262 4.559026 2.101492 2.660980 3.372527 8.034741 9.348959 10.029298 9.507026 10.221227 8.123197 4.792474 5.525765 2.470324 3.700986 9.920161 11.058768 0.000000 6.625785 7.458955 7.211792 9.502096 7.386445 6.868384 1.016061 7.476359 4.785137 4.555105 4.054457 2.100418 3.371758 2.658158 7.688401 8.992586 9.461571 8.722004 9.072968 8.216854 5.522981 4.789156 3.702580 2.465591 9.722736 10.493840 1.742823 0.000000 7.028077 8.547882 6.766777 2.133870 6.208161 3.971946 8.496808 2.691024 6.922871 8.115357 6.003540 7.762956 8.481616 6.499305 4.956346 5.043883 4.091803 2.748407 1.103249 7.037824 8.888220 5.136637 9.491554 6.117502 6.077647 4.577512 9.431517 8.243309 0.000000 8.206224 9.688506 7.736713 2.049139 7.298225 5.155944 10.262114 3.783679 8.392505 9.655054 7.554878 9.479495 10.141597 8.176449 5.938705 5.677062 4.448795 3.303936 1.099568 8.007542 10.358635 6.600706 11.172036 7.809371 6.610163 4.571459 11.208088 10.008066 1.818869 0.000000 6.798450 8.343497 6.145647 2.133328 6.206158 3.953619 9.104381 2.669413 7.009346 8.343650 6.143817 8.234956 8.881249 6.865146 4.934923 5.016189 4.070541 2.732494 1.103146 6.996285 9.066290 5.111310 9.952126 6.540751 6.044885 4.555047 10.077284 8.893365 1.794488 1.819585 0.000000 0.5109886 0.1940206 0.1539346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51794 LenC2= 8668 LenP2D= 27376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.21D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1267.07999552774 -1266.97026783294 0.109727694801 -1267.42758025732 -0.457312424385 -1267.51314077523 -0.085560517912 -1267.62776854536 -0.114627770124 -1267.64207577152 -0.014307226158 -1267.64419304806 -0.002117276549 -1267.64475730283 -0.000564254761 -1267.64481607963 -0.000058776804 -1267.64481869287 -0.000002613241 -1267.64498544275 -0.000166749880 -1267.64498600661 -0.000000563858 -1267.64498602861 -0.000000022004 -1267.64498649708 -0.000000468471 -1267.64498653263 -0.000000035548 -1267.64498653592 -0.000000003291 -1267.64498653623 -0.000000000308 -1267.64498653627 -0.000000000045 -1267.64498653630 -0.000000000026 -1267.64498654 19 1.264699204002e+03 -6.178907633203e+03 2.045268606488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 4160749568 MDV= 3854212116 LenX= 3854212116 LenY= 3854162391 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19876925e-01 3.81367107e+00 1.89980909e+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 29 30 31 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029256324 0.073827395 0.037558998 0.114613288 -0.100815361 0.071210422 -0.060050358 -0.026824846 -0.145571306 0.007645320 0.012907699 0.025489174 -0.043734189 0.008247817 0.035029975 -0.009406402 -0.008643507 -0.018488124 -0.006323526 -0.017743928 -0.000272924 0.000819971 -0.006948593 -0.013200998 0.010749555 0.038603035 0.001263150 0.006585870 0.000011860 0.009920982 -0.007184851 0.006308030 -0.008098995 0.014421912 0.043045408 0.001240596 0.007044649 -0.013055330 0.011717445 -0.013118040 -0.004817980 -0.011895318 0.024577490 -0.041528525 -0.007774970 -0.003704365 0.021978150 0.024787481 0.008316261 0.013965979 0.030296778 -0.015293935 0.001756580 -0.017433198 -0.018270623 0.001185988 -0.021797005 0.003136182 -0.003625855 -0.004013491 0.002220143 -0.006873298 0.001280955 -0.003163335 -0.005213239 -0.004294751 0.004362764 0.002155466 0.003347508 -0.001629989 0.004356792 -0.003332084 0.004640757 0.000685086 0.004632957 -0.002615549 0.005182742 0.002350380 0.002743386 0.003117928 0.001418416 0.000129399 0.003973194 -0.001469081 0.002738622 -0.004812009 -0.005620445 -0.001503016 0.006301846 0.005547218 0.000508931 -0.006708522 -0.003829744 0.145571306 0.028960052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1267.72988251002 -1267.72991524061 -0.000032730596 -1267.72991330774 0.000001932871 -1267.72991561876 -0.000002311021 -1267.72991572254 -0.000000103773 -1267.72991575103 -0.000000028493 -1267.72991575324 -0.000000002214 -1267.72991575378 -0.000000000534 -1267.72991575388 -0.000000000101 -1267.72991575390 -0.000000000021 -1267.72991575 10 1.262674587103e+03 -6.010089187579e+03 1.962966985598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 4160749568 MDV= 3854212116 LenX= 3854212116 LenY= 3854162391 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74106 1.22734 0.97827 1.00455 1.14901 0.59115 1.79638 1.79800 1.79559 0.20939 0.20877 0.20898 0.68893 0.71437 0.68489 0.42614 0.46846 0.35097 1.13285 0.85890 0.97856 1.01311 1.05732 1.10583 1.10274 0.41533 0.43743 0.45187 1.13288 0.85887 0.98324 1.01795 1.12988 1.19947 0.92565 0.43814 0.46998 0.33357 1.13235 0.85935 0.94790 0.89390 1.11404 1.17424 1.13969 0.33595 0.35266 0.32511 1.15950 0.83073 0.83393 0.87141 0.96268 1.09907 0.93737 0.21787 0.39408 0.30756 1.15996 0.82999 0.90254 0.81287 0.99507 0.88009 0.97197 0.18527 0.19672 0.20005 1.15903 0.83141 0.81173 0.75829 1.02163 1.00367 1.13083 0.27959 0.26009 0.43251 1.15993 0.83008 0.90143 0.78189 0.85050 0.96618 1.04429 -0.00401 0.29561 0.29950 1.17438 0.81396 0.74618 0.57446 0.88914 0.79756 0.90819 0.06088 -0.01611 0.14611 1.17440 0.81406 0.75658 0.54143 0.87555 0.91338 0.82158 0.04160 0.09282 0.20022 1.17441 0.81402 0.76135 0.53171 0.93957 0.86976 0.79800 0.16049 -0.05021 0.13974 1.17447 0.81412 0.77371 0.30518 0.88818 0.83066 0.82876 -0.12121 -0.04162 0.02769 1.17431 0.81418 0.74503 0.53847 0.90611 0.88228 0.84659 0.19001 0.10940 0.18735 1.17431 0.81416 0.74536 0.54551 0.87690 0.90544 0.85250 0.07734 0.20196 0.22240 1.17437 0.81422 0.77785 0.25795 0.86383 0.83254 0.86486 -0.03947 0.09846 0.07802 1.17437 0.81418 0.75737 0.49593 0.89906 0.84343 0.87613 0.01272 0.20018 0.18660 1.17438 0.81416 0.75928 0.50403 0.94764 0.81808 0.85298 0.10813 0.14438 0.13601 1.17439 0.81417 0.78489 0.25099 0.80915 0.84817 0.87807 -0.01533 0.14219 0.12251 1.17438 0.81429 0.75267 0.67780 0.98079 0.85852 0.78625 0.19639 0.15061 0.11282 0.48496 0.18663 0.50648 0.20604 0.50204 0.19133 0.51354 0.25631 0.51350 0.25515 0.51178 0.24551 0.50870 0.22561 0.49416 0.19215 0.49400 0.19107 0.51012 0.25061 0.51378 0.25688 0.50948 0.24606 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 S O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.957764 -0.553943 -0.489635 -0.275188 -0.614213 -0.134530 -0.688775 -0.125404 -0.094745 -0.231621 -0.138844 0.520059 -0.393723 -0.415884 0.277367 -0.259979 -0.259065 0.190792 -0.504506 0.328409 0.287481 0.306624 0.230145 0.231343 0.242704 0.265686 0.313695 0.314931 0.239266 0.229334 0.244457 0.00000 1.67342502e-01 2.47662368e+00 6.34738429e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4253 6.2949 1.6133 6.5123 -91.6728 -109.2773 -112.6023 24.0213 -3.6801 -16.7589 12.8446 -4.7598 -8.0849 24.0213 -3.6801 -16.7589 53.3471 105.8475 -21.3405 19.9441 112.2659 -22.9877 -34.9671 -1.6826 -30.5346 10.5520 -5461.1739 -1811.7875 -780.9283 103.3151 388.3774 89.1425 172.4891 227.5918 260.1959 -1028.1235 -1105.6356 -408.4830 -16.7996 -33.3091 -38.5481 0 -1267.7299158 9.478E-9 2.204E-5 9.5496806,-3.5387819,-6.0108987,17.8592252,-2.7361011,-12.4598358 C01 [X(C11H12N4O3S1)] 0.1673425 2.4766237 0.6347384 @ 0.000030681 0.000066279 0.000051418 0.000021387 -0.000020165 0.000006109 -0.000046280 -0.000067998 -0.000086409 0.000013386 0.000011081 -0.000016551 -0.000015832 -0.000006172 0.000013687 -0.000013165 -0.000018477 0.000037161 0.000009415 0.000019480 -0.000000380 0.000045168 0.000009283 -0.000027709 -0.000017607 0.000003988 0.000020487 0.000007224 -0.000021179 -0.000010714 0.000015882 -0.000004809 0.000025105 0.000008897 -0.000014354 0.000003901 -0.000000826 0.000022179 -0.000006827 0.000000812 0.000014177 -0.000004102 -0.000014171 0.000031883 -0.000051384 0.000037834 -0.000016262 0.000013199 -0.000017482 0.000023880 -0.000023307 -0.000046259 -0.000016236 0.000032112 0.000004136 -0.000015110 0.000013849 0.000013776 0.000009865 0.000003139 0.000002059 -0.000002213 0.000003393 -0.000009443 0.000003249 -0.000007025 0.000000905 -0.000010586 0.000006667 -0.000003975 -0.000002705 -0.000000410 -0.000016808 0.000000653 -0.000000345 0.000000437 -0.000004188 0.000005149 0.000000273 -0.000010272 0.000005042 -0.000002953 -0.000007262 0.000001212 -0.000000165 0.000007374 -0.000001500 -0.000006910 0.000008767 -0.000003318 -0.000000397 0.000005852 -0.000001653 268.2076999999998 AuxInfo=1/0/N:19,13,14,10,11,16,17,12,9,15,18,7,6,8,5,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;s6;s1;s9;s9;s7;s10s12;s11s12;s5s6;s15;s16;s4s8s17;s4;s5;s10;s11;s13;s14;s16;s17;s7;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000005330 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H12N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.2076999999998 0 1 AuxInfo=1/0/N:19,13,14,10,11,16,17,12,9,15,18,7,6,8,5,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;s6;s1;s9;s9;s7;s10s12;s11s12;s5s6;s15;s16;s4s8s17;s4;s5;s10;s11;s13;s14;s16;s17;s7;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28737.inp" -scrdir="/scratch/" chk=000005330-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 000005330 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000170 0.000048 0.071400 0.030919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.680431e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.7176573452 222 516 222 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2076999999998 AuxInfo=1/0/N:19,13,14,10,11,16,17,12,9,15,18,7,6,8,5,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;s6;s1;s9;s9;s7;s10s12;s11s12;s5s6;s15;s16;s4s8s17;s4;s5;s10;s11;s13;s14;s16;s17;s7;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630303 0.000000 1.620289 2.825515 0.000000 6.646909 8.006444 6.352608 0.000000 1.906865 2.701633 2.896352 5.494737 0.000000 3.125655 4.589217 3.196959 3.622063 2.350553 0.000000 6.042125 6.711712 6.786660 9.556780 6.858940 6.656779 0.000000 4.459496 5.937871 4.266335 2.365445 3.616992 1.372443 7.428985 0.000000 1.859129 2.833974 2.871732 7.085333 3.001281 3.504586 4.184411 4.744264 0.000000 2.795660 3.031397 4.031123 8.322409 3.857383 4.768217 3.727677 6.020105 1.407054 0.000000 2.831539 4.130924 3.271094 6.524304 3.689877 3.222914 3.729157 4.186986 1.406941 2.476934 0.000000 4.653123 5.373080 5.443445 8.590600 5.525137 5.458694 1.389213 6.360899 2.795202 2.460030 2.463416 0.000000 4.108073 4.426101 5.186548 9.000313 5.061047 5.607160 2.446034 6.719905 2.413072 1.404695 2.845459 1.429017 0.000000 4.129987 5.235418 4.620692 7.376573 4.933439 4.373756 2.445810 5.149117 2.409322 2.839856 1.404040 1.429938 2.466139 0.000000 2.880139 3.997771 3.284108 4.102980 1.395170 1.374119 7.325925 2.371880 3.760893 4.843382 3.971632 6.054767 5.889392 5.197911 0.000000 4.154265 5.028348 4.439661 3.656379 2.470196 2.459507 8.653853 2.813755 5.172630 6.181340 5.382974 7.417501 7.233567 6.566397 1.434824 0.000000 5.250299 6.304265 5.282202 2.399870 3.714038 2.823310 9.259851 2.452837 6.091335 7.200889 6.015019 8.106127 8.132104 7.107297 2.424518 1.392838 0.000000 5.321838 6.641958 5.159127 1.383220 4.112036 2.361486 8.655962 1.359794 5.856693 7.076885 5.458359 7.586634 7.852601 6.438150 2.719772 2.405839 1.425301 0.000000 7.130698 8.630043 6.697458 1.480101 6.277721 4.082738 9.277285 2.711841 7.293993 8.562891 6.471318 8.442995 9.071120 7.138968 4.944136 4.842044 3.741830 2.436597 0.000000 2.411539 2.582530 3.428281 6.103467 1.029911 3.282727 7.616558 4.456146 3.729518 4.358566 4.608016 6.283063 5.636723 5.829446 2.097497 2.673400 4.050029 4.733998 7.032965 0.000000 2.890573 2.508189 4.275380 8.884259 3.916297 5.309666 4.628838 6.634673 2.173457 1.094546 3.457499 3.462621 2.187197 3.933898 5.113179 6.350305 7.506012 7.575755 9.268000 4.160707 0.000000 2.953005 4.486261 2.943799 5.635293 3.597913 2.522798 4.629733 3.314904 2.173002 3.456714 1.093884 3.465671 3.938393 2.188148 3.528086 4.880325 5.337693 4.636923 5.518388 4.586673 4.342091 0.000000 4.962881 4.991362 6.121832 10.007751 5.881224 6.624840 2.689123 7.754664 3.410639 2.167847 3.941429 2.191143 1.095977 3.460496 6.805891 8.104254 9.056830 8.847879 10.108394 6.339836 2.521721 5.034330 0.000000 4.995941 6.227148 5.261229 7.279218 5.683423 4.696126 2.687344 5.203124 3.406389 3.935720 2.165031 2.191265 3.459857 1.095892 5.718612 7.022451 7.368671 6.513389 6.829800 6.639007 5.029769 2.520816 4.367875 0.000000 4.496425 5.032019 4.926420 4.563738 2.738437 3.444257 9.299249 3.907747 5.690133 6.548953 6.118690 8.038743 7.681930 7.319198 2.205891 1.094447 2.171089 3.416734 5.842220 2.511575 6.540186 5.732549 8.467142 7.873516 0.000000 6.245357 7.191837 6.258680 2.626135 4.642159 3.914577 10.301026 3.426470 7.154855 8.229440 7.104572 9.164557 9.171075 8.180619 3.440501 2.184845 1.092512 2.188557 4.098988 4.821424 8.483255 6.424797 10.071222 8.420696 2.547290 0.000000 6.618463 7.081228 7.481199 10.445396 7.449094 7.476552 1.016054 8.312321 4.788645 4.057262 4.559026 2.101492 2.660980 3.372527 8.034741 9.348959 10.029298 9.507026 10.221227 8.123197 4.792474 5.525765 2.470325 3.700987 9.920161 11.058768 0.000000 6.625785 7.458955 7.211792 9.502097 7.386445 6.868384 1.016061 7.476360 4.785138 4.555105 4.054458 2.100419 3.371758 2.658158 7.688401 8.992587 9.461571 8.722004 9.072969 8.216855 5.522981 4.789157 3.702581 2.465592 9.722736 10.493840 1.742823 0.000000 7.028078 8.547883 6.766777 2.133870 6.208162 3.971947 8.496808 2.691025 6.922871 8.115358 6.003541 7.762956 8.481616 6.499306 4.956347 5.043883 4.091803 2.748407 1.103250 7.037825 8.888220 5.136638 9.491555 6.117503 6.077648 4.577513 9.431517 8.243310 0.000000 8.206224 9.688506 7.736713 2.049138 7.298225 5.155944 10.262114 3.783679 8.392504 9.655054 7.554877 9.479495 10.141597 8.176450 5.938705 5.677061 4.448795 3.303935 1.099568 8.007542 10.358634 6.600706 11.172035 7.809371 6.610163 4.571460 11.208088 10.008066 1.818869 0.000000 6.798451 8.343498 6.145647 2.133329 6.206158 3.953620 9.104381 2.669414 7.009346 8.343651 6.143817 8.234956 8.881249 6.865147 4.934923 5.016189 4.070541 2.732494 1.103146 6.996285 9.066290 5.111310 9.952126 6.540751 6.044885 4.555048 10.077285 8.893365 1.794489 1.819585 0.000000 C11H12N4O3S 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 0 268.2076999999998 AuxInfo=1/0/N:19,13,14,10,11,16,17,12,9,15,18,7,6,8,5,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;s6;s1;s9;s9;s7;s10s12;s11s12;s5s6;s15;s16;s4s8s17;s4;s5;s10;s11;s13;s14;s16;s17;s7;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5109886 0.1940206 0.1539346 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51794 LenC2= 8668 LenP2D= 27376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.21D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1267.12998150325 -1266.69475580671 0.435225696541 -1267.21166678110 -0.516910974394 -1267.40055982608 -0.188893044978 -1267.62639790824 -0.225838082156 -1267.68216959053 -0.055771682288 -1267.72293109063 -0.040761500102 -1267.72909772012 -0.006166629488 -1267.72971237407 -0.000614653957 -1267.72993367486 -0.000221300786 -1267.72995502039 -0.000021345529 -1267.72995898458 -0.000003964196 -1267.72987649428 0.000082490301 -1267.72987650015 -0.000000005869 -1267.72987665204 -0.000000151888 -1267.72987704758 -0.000000395537 -1267.72987713639 -0.000000088810 -1267.72987714611 -0.000000009720 -1267.72987714702 -0.000000000918 -1267.72987714709 -0.000000000064 -1267.72987714711 -0.000000000024 -1267.72987714708 0.000000000031 -1267.72987715 22 1.262674633760e+03 -6.010089182967e+03 1.962967014715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921936. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.13D-14 1.04D-09 XBig12= 6.40D+02 1.04D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.13D-14 1.04D-09 XBig12= 2.27D+02 3.13D+00. 93 vectors produced by pass 2 Test12= 1.13D-14 1.04D-09 XBig12= 1.45D+00 1.26D-01. 93 vectors produced by pass 3 Test12= 1.13D-14 1.04D-09 XBig12= 7.95D-04 3.43D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.04D-09 XBig12= 1.69D-07 4.75D-05. 17 vectors produced by pass 5 Test12= 1.13D-14 1.04D-09 XBig12= 1.77D-11 4.27D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.04D-09 XBig12= 3.33D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.027 -0.842 212.680 12.197 14.697 114.418 490.536 23.328 471.453 42.610 57.220 263.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2068.100S 2017-04-14T05:13:54.000+02:00 -88.30013 -18.80548 -18.76368 -18.75993 -14.03839 -14.03544 -14.03517 -14.02924 -10.00067 -9.99147 -9.97400 -9.94707 -9.94682 -9.94503 -9.94219 -9.92895 -9.92399 -9.91994 -9.91820 -7.89052 -5.91024 -5.90896 -5.90773 -0.99148 -0.97390 -0.93580 -0.87752 -0.86273 -0.85213 -0.78872 -0.75797 -0.73744 -0.70121 -0.69610 -0.65888 -0.63501 -0.60084 -0.58311 -0.57835 -0.55150 -0.50343 -0.49935 -0.49299 -0.49127 -0.48128 -0.45829 -0.43673 -0.42189 -0.41482 -0.41041 -0.40790 -0.39962 -0.39368 -0.38874 -0.38055 -0.37551 -0.36475 -0.36020 -0.32789 -0.32256 -0.30856 -0.29816 -0.28705 -0.27830 -0.26322 -0.25470 -0.24453 -0.24383 -0.23740 -0.23259 -0.19948 -0.19727 -0.19166 -0.10040 -0.08639 -0.06198 -0.05081 -0.03826 -0.01344 0.01302 0.02570 0.03909 0.04574 0.06790 0.07096 0.08929 0.09380 0.09403 0.10030 0.10356 0.13175 0.14584 0.14702 0.15169 0.15803 0.16702 0.17603 0.17651 0.18197 0.20743 0.21088 0.21695 0.22671 0.23103 0.24877 0.26069 0.26353 0.26835 0.27186 0.27292 0.28473 0.29397 0.31310 0.32031 0.32418 0.32613 0.33433 0.33870 0.34452 0.35131 0.35656 0.36372 0.36937 0.37510 0.38399 0.39043 0.39500 0.40141 0.40476 0.40735 0.42021 0.42393 0.43462 0.44131 0.45969 0.46399 0.47416 0.48226 0.48517 0.49552 0.51453 0.53809 0.53960 0.56040 0.57134 0.58159 0.59351 0.60592 0.61144 0.61697 0.62640 0.64191 0.65266 0.65843 0.66490 0.69213 0.71623 0.72880 0.74371 0.76960 0.77259 0.78734 0.78865 0.80493 0.81858 0.83216 0.85798 0.86907 0.87968 0.88991 0.89914 0.90324 0.92344 0.92666 0.93910 0.96797 0.99030 1.02249 1.02934 1.04173 1.04687 1.06236 1.08201 1.10606 1.11359 1.15000 1.18782 1.20056 1.22756 1.29299 1.33253 1.37087 1.38914 1.41048 1.43153 1.46257 1.56660 1.60275 1.76356 5.07297 5.10034 5.15261 7.39768 22.25871 22.27342 22.47468 22.51825 22.52471 22.55297 22.56012 22.61535 22.69216 22.69904 22.76368 31.43831 31.47247 31.50875 31.57654 41.43156 41.45925 41.54087 191.63824 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 S O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.958179 -0.554017 -0.489650 -0.275156 -0.614326 -0.134587 -0.688753 -0.125416 -0.094994 -0.231828 -0.138659 0.520000 -0.393709 -0.415792 0.277539 -0.259952 -0.259005 0.190641 -0.504533 0.328408 0.287506 0.306574 0.230158 0.231339 0.242692 0.265651 0.313694 0.314923 0.239269 0.229346 0.244458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N N N N C C C C C C C C C C C 0.958179 -0.554017 -0.489650 -0.275156 -0.285918 -0.134587 -0.060136 -0.125416 -0.094994 0.055677 0.167916 0.520000 -0.163551 -0.184453 0.277539 -0.017260 0.006645 0.190641 0.208540 0.00000 -4.25549025e-01 2.00699621e+00 -1.53499665e+00 2.74026705e+02 -8.42452629e-01 2.12680402e+02 1.21970323e+01 1.46971210e+01 1.14417917e+02 -8.6849 -4.6176 -0.0015 -0.0012 0.0017 3.8581 15.5286 38.9962 46.9653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1989 38.9934 46.8753 58.0101 78.6409 113.3746 132.1697 136.4173 155.9347 169.9408 200.6205 206.7418 233.2928 246.1240 293.8677 322.8628 348.2030 391.8984 400.7117 408.7696 410.3305 412.1561 416.0080 427.9520 442.7538 477.3428 518.7518 522.4181 555.5516 598.0558 621.1849 623.6078 689.9778 718.3609 738.4759 764.9947 799.3466 811.1896 814.2620 822.0189 826.1521 834.1917 946.5504 947.7257 955.3216 957.3715 967.3346 977.1039 979.7057 1022.4153 1047.6842 1101.6481 1112.6135 1133.5070 1149.1568 1168.8768 1187.2015 1199.2761 1271.0063 1282.0927 1304.3497 1323.0100 1360.0198 1378.1603 1400.3931 1435.4374 1437.6976 1445.7548 1464.7666 1489.1669 1513.2774 1579.5803 1584.4128 1612.3831 1648.5673 2999.5992 3100.6310 3135.0808 3137.9687 3141.5740 3148.5450 3165.4393 3173.5034 3183.6333 3472.0872 3562.5632 3701.6046 5.4621 3.9980 4.3572 7.3264 5.8249 4.9314 2.8857 2.5477 4.7486 2.0683 6.7685 6.1082 8.9213 6.5822 6.3184 5.5920 4.5930 4.1706 3.6567 1.4961 2.0496 3.6833 4.6363 1.4396 2.4400 3.4267 2.7477 3.6131 5.1682 5.9151 6.8273 6.5664 2.9608 2.9112 6.8670 5.8864 5.2854 1.4380 5.7422 2.0215 3.8405 1.8361 1.4129 12.8229 1.5591 4.4283 1.3531 3.9101 5.2023 1.4382 2.5066 1.5301 1.2535 1.1999 1.3214 4.7689 1.1210 1.5457 2.4509 3.6926 1.3164 2.4947 3.1558 2.8401 5.6803 3.5742 1.3612 1.0526 1.0530 2.8379 4.9287 6.6181 7.3319 4.8520 1.2204 1.0290 1.1043 1.0894 1.0899 1.1051 1.0908 1.0955 1.0956 1.0982 1.0774 1.0452 1.1040 0.0007 0.0036 0.0056 0.0145 0.0212 0.0373 0.0297 0.0279 0.0680 0.0352 0.1605 0.1538 0.2861 0.2349 0.3215 0.3434 0.3281 0.3774 0.3459 0.1473 0.2033 0.3686 0.4727 0.1553 0.2818 0.4600 0.4357 0.5810 0.9398 1.2465 1.5522 1.5045 0.8305 0.8851 2.2064 2.0296 1.9898 0.5575 2.2431 0.8048 1.5444 0.7528 0.7459 6.7858 0.8383 2.3914 0.7460 2.1995 2.9419 0.8858 1.6210 1.0941 0.9143 0.9084 1.0281 3.8389 0.9309 1.3098 2.3328 3.5762 1.3195 2.5727 3.4392 3.1782 6.5633 4.3391 1.6578 1.2963 1.3311 3.7079 6.6500 9.7290 10.8443 7.4320 1.9542 5.4552 6.2553 6.3089 6.3231 6.4263 6.3711 6.4674 6.5013 6.5579 7.6528 7.8161 8.9124 1.5559 2.6511 1.2677 0.9150 0.9780 9.1217 4.5342 0.4858 3.1391 1.3029 1.2159 5.3264 14.0933 20.6375 13.3429 8.8326 11.9320 9.3186 16.1581 17.0001 32.9648 0.8457 32.6876 186.7373 223.3427 60.7629 42.8093 22.8433 3.5515 8.8149 21.3572 14.5725 265.2299 6.8593 0.7854 6.2961 41.7854 12.7706 60.5373 59.7177 27.9448 93.2849 3.5161 59.3923 19.2818 66.8222 0.7978 6.2441 8.3569 1.4029 58.7641 9.9527 0.1321 13.0781 3.9474 3.8101 62.7719 3.2407 127.5942 142.4176 11.0971 63.9165 11.9210 341.6323 5.7488 6.8654 56.0239 14.0240 38.9007 78.6327 73.8682 18.5190 8.5445 178.1298 265.4234 48.0563 27.2916 15.5950 11.5403 27.9139 5.8969 6.6392 21.8606 4.5165 37.5069 113.3942 24.7246 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.06 0.04 -0.04 -0.03 0.00 -0.07 -0.10 0.06 -0.11 0.11 -0.10 0.01 -0.10 0.09 -0.04 -0.07 0.08 0.19 0.08 -0.05 -0.07 -0.02 0.03 0.04 -0.02 0.02 0.11 0.05 -0.12 0.02 -0.05 0.15 0.14 0.04 -0.03 0.16 0.08 -0.14 0.07 -0.02 0.12 -0.02 -0.05 0.04 -0.03 0.03 -0.04 -0.06 0.08 -0.09 -0.08 0.06 -0.05 -0.14 0.08 -0.06 0.02 -0.10 0.09 0.12 0.07 -0.21 -0.03 -0.10 0.26 0.21 0.13 -0.26 0.05 -0.05 0.22 -0.01 0.05 -0.08 -0.07 0.14 -0.16 0.24 0.12 -0.16 0.17 0.05 0.03 -0.21 0.05 0.00 -0.16 0.14 -0.12 -0.05 0.04 -0.04 0.00 0.00 0.05 0.01 0.00 0.04 0.00 -0.02 0.05 0.00 0.00 -0.02 -0.02 0.02 0.04 0.02 -0.03 0.11 0.03 -0.02 -0.12 0.02 -0.03 0.10 0.00 -0.01 0.03 -0.03 -0.04 0.09 0.03 0.02 -0.07 0.01 -0.02 -0.07 -0.02 -0.04 0.05 0.04 0.01 -0.12 -0.03 0.03 -0.01 -0.07 0.11 -0.19 -0.07 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