Gaussian 09 GINC-KIMIK2064 CBGUSER 000131774 EM64L-G09RevD.01 16-Jul-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 290.2330999999998 0 1 AuxInfo=1/0/N:21,17,19,18,14,13,20,12,9,8,15,11,10,16,7,5,6,3,4,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1,19.1/rA:34SOO1O1NN2N2C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s5s6s8;s2s8;s9s11;s8;s9s13;s5;s6s7s15;s1;s15;s18;s7s19;s2;s12;s13;s14;s5;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14182.inp" -scrdir="/scratch/" chk=000131774.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131774 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 R35 R36 1 1 1 1 2 2 5 5 5 6 6 7 7 8 8 8 9 9 11 12 13 13 14 15 15 17 17 17 18 18 19 19 20 21 21 21 3 4 9 17 11 21 10 15 25 10 16 16 20 10 11 13 12 14 12 22 14 23 24 16 18 26 27 28 19 29 20 30 31 32 33 34 1.456 1.4565 1.7461 1.7786 1.3638 1.4255 1.369 1.3683 1.0116 1.3152 1.3722 1.3564 1.3539 1.4433 1.3958 1.3955 1.3948 1.3949 1.3949 1.0869 1.3949 1.0871 1.0864 1.3903 1.3906 1.0917 1.0921 1.0917 1.3924 1.083 1.3909 1.0852 1.0869 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 3 4 4 9 11 10 10 15 10 16 10 10 11 1 1 12 5 5 6 2 2 8 9 9 11 8 8 14 9 9 13 5 5 16 6 6 7 1 1 1 26 26 27 15 15 19 18 18 20 7 7 19 2 2 2 32 32 33 1 1 1 1 1 1 2 5 5 5 6 7 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 4 9 17 9 17 17 21 15 25 25 16 20 11 13 13 12 14 14 6 8 8 8 12 12 11 22 22 14 23 23 13 24 24 16 18 18 7 15 15 26 27 28 27 28 28 19 29 29 20 30 30 19 31 31 32 33 34 33 34 34 119.7556 107.9374 107.9 108.8958 106.933 104.3734 116.9765 107.5733 126.9108 125.5073 104.7104 114.1285 120.904 119.2022 119.8938 119.9837 120.0159 120.0004 112.1217 121.8695 126.0087 121.1996 118.7473 120.053 119.997 120.8309 119.1712 120.0533 121.9952 117.9462 120.0024 121.1908 118.8066 104.4191 133.6109 121.9701 125.6706 111.1756 123.1538 108.9771 108.0766 109.0082 109.9234 110.8507 109.9469 115.5362 122.3942 122.0696 119.2205 120.3528 120.4267 125.9909 114.3156 119.6935 111.1065 110.3054 108.2316 109.9465 108.5751 108.6059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3 3 4 4 17 17 3 3 3 4 4 4 9 9 9 21 21 11 11 11 15 15 25 25 10 10 25 25 16 16 10 10 20 20 16 16 11 11 13 13 10 10 13 13 10 10 11 11 1 1 14 14 1 1 12 12 2 2 8 8 8 8 23 23 5 5 18 18 5 5 16 16 15 15 29 29 18 18 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 11 11 21 21 21 10 10 10 10 15 15 15 15 10 10 16 16 16 16 20 20 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 12 14 12 14 12 14 26 27 28 26 27 28 26 27 28 8 12 32 33 34 6 8 6 8 16 18 16 18 5 8 7 15 6 15 19 31 5 6 5 6 2 12 2 12 14 23 14 23 11 22 11 22 13 24 13 24 9 22 9 22 9 24 9 24 6 7 6 7 19 29 19 29 20 30 20 30 7 31 7 31 24.5253 -155.3934 155.9914 -23.9273 -90.0857 89.9956 -54.3215 65.1046 -175.4234 175.6237 -64.9502 54.5218 60.3158 179.7419 -60.7861 -89.9967 89.994 57.1903 -64.9999 176.3107 -0.0212 -179.9203 178.9524 -0.9467 0.0163 -179.9896 -178.9755 1.0185 0.016 179.9101 179.995 -0.0052 -179.9902 0.01 -0.0199 179.9967 149.908 -29.9764 -30.1138 150.0017 -0.0178 179.9917 -179.9957 0.0137 -179.9826 -0.8439 -0.0042 179.1344 -179.9045 0.4445 0.0142 -179.6368 179.9139 -0.2566 -0.0047 179.8248 179.9905 -0.3527 -0.0187 179.6381 -0.0002 -179.8338 -179.1733 0.9931 -0.0072 179.9926 179.9979 -0.0023 -179.9905 -0.0047 0.0027 179.9885 -0.0112 179.9978 -179.9971 0.012 0.0214 -179.9959 -179.9876 -0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10293 LenP2D= 32758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.21D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00542 0.00655 0.01045 0.01096 0.01762 0.01978 0.02063 0.02103 0.02149 0.02156 0.02162 0.02163 0.02188 0.02193 0.02198 0.02204 0.02206 0.02215 0.02235 0.02264 0.02290 0.02696 0.03004 0.03892 0.06429 0.06693 0.08877 0.08966 0.10408 0.11112 0.12105 0.15313 0.15379 0.15665 0.15959 0.15964 0.15981 0.15998 0.16000 0.16002 0.16040 0.16070 0.16310 0.16674 0.18043 0.21405 0.21933 0.22248 0.22719 0.23423 0.24050 0.24265 0.24587 0.24874 0.24955 0.24981 0.25219 0.25250 0.25819 0.29380 0.34320 0.34475 0.34572 0.34621 0.34667 0.35054 0.35168 0.35198 0.35269 0.35306 0.35417 0.35730 0.38131 0.39880 0.40349 0.41415 0.42321 0.44073 0.44872 0.45305 0.45721 0.45942 0.46389 0.46600 0.47073 0.48614 0.49645 0.50143 0.50986 0.51785 0.53481 0.54570 0.61724 0.85772 0.93163 RFO step: Lambda=-3.09013983D-07. 1 2 3 0.00114766 0.00000116 0.00000000 0.00000094 0.00000066 0.00000066 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 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.08984 3.09400 3.59196 3.62198 2.61742 2.78836 2.67404 2.63493 1.92585 2.54921 2.66222 2.57182 2.57396 2.78634 2.71576 2.70402 2.62922 2.65792 2.69485 2.06857 2.65278 2.07082 2.06726 2.72773 2.66026 2.07590 2.07687 2.07590 2.66902 2.06871 2.69600 2.06772 2.07027 2.08084 2.09147 2.07879 2.14228 1.88466 1.86415 1.86431 1.86432 1.81940 2.16015 1.87843 2.18739 2.21516 1.84119 2.00921 2.18898 2.02803 2.06359 2.06363 2.05851 2.16021 1.95082 2.10299 2.22539 2.25310 1.95127 2.07878 2.08424 2.12716 2.07175 2.14507 2.06688 2.06873 2.03348 2.10955 2.13800 1.83151 2.34702 2.10464 2.20005 1.92279 2.16035 1.86788 1.82743 1.86869 1.95816 1.97277 1.95804 2.01520 2.14612 2.12187 2.10304 2.10173 2.07842 2.17393 2.01792 2.09133 1.92370 1.93244 1.81581 1.91816 1.95131 1.92055 0.44138 -2.65787 2.77668 -0.32257 -1.53663 1.64730 -0.92054 1.16093 -3.04053 3.04194 -1.15977 0.92195 1.07208 -3.12963 -1.04791 -0.33393 2.79838 1.34383 -0.78227 -2.84488 0.00546 3.05819 3.07963 -0.15082 0.00078 3.13419 -3.07201 0.06140 -0.00927 -3.05432 -3.13311 0.00969 -3.13865 0.00157 -0.00153 3.14066 2.54650 -0.69917 -0.67406 2.36346 -0.13242 3.01903 3.08960 -0.04213 -3.05643 0.00796 0.01213 3.07652 -3.12544 0.00666 -0.02885 3.10325 3.09513 0.02235 -0.00159 -3.07436 -3.08295 0.06784 0.05040 -3.08200 0.00989 3.08145 -3.05442 0.01713 -0.00648 3.13630 -3.14129 0.00149 -3.13682 0.00833 -0.00441 3.14074 0.00446 -3.13739 -3.14063 0.00070 -0.00159 3.13938 3.14026 -0.00195 -0.00009 -0.00005 0.00017 0.00012 0.00003 0.00006 -0.00009 -0.00007 0.00000 0.00006 -0.00007 -0.00001 -0.00004 -0.00011 0.00000 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00004 0.00005 0.00000 0.00006 -0.00006 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00000 -0.00004 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00030 -0.00027 0.00001 -0.00005 -0.00003 0.00015 -0.00001 -0.00006 0.00001 0.00016 -0.00005 -0.00002 -0.00004 -0.00034 0.00003 0.00001 -0.00003 0.00008 0.00001 0.00000 -0.00008 0.00003 0.00001 0.00005 -0.00003 -0.00001 -0.00002 -0.00001 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0.00027 -0.00004 0.00015 -0.00027 0.00005 -0.00016 0.00016 0.00049 0.00030 0.00029 0.00010 0.00010 -0.00023 0.00072 0.00039 -0.00043 -0.00014 -0.00009 0.00021 0.00024 0.00035 -0.00023 -0.00013 0.00015 0.00013 0.00005 0.00003 -0.00004 0.00009 -0.00002 0.00011 0.00008 0.00012 0.00061 0.00052 0.00009 0.00017 -0.00017 -0.00011 -0.00001 0.00007 -0.00012 -0.00001 -0.00005 -0.00006 0.00002 -0.00005 -0.00008 -0.00009 0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00006 -0.00004 0.00003 -0.00002 0.00003 0.00004 0.00004 -0.00017 0.00038 0.00005 -0.00007 0.00007 -0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00010 -0.00012 0.00022 -0.00003 0.00017 -0.00013 0.00022 -0.00022 0.00001 -0.00016 0.00000 0.00016 -0.00004 0.00003 0.00004 -0.00010 0.00010 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00026 -0.00002 -0.00023 0.00014 0.00012 0.00018 0.00001 -0.00003 0.00002 -0.00003 -0.00001 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-0.00005 -0.00004 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 -0.00012 -0.00012 -0.00005 -0.00015 0.00007 0.00009 0.00006 0.00016 -0.00026 0.00027 0.00007 -0.00002 0.00002 -0.00006 0.00006 -0.00029 0.00024 0.00004 0.00001 -0.00021 0.00020 -0.00004 0.00051 -0.00051 0.00013 -0.00015 0.00002 -0.00017 0.00014 0.00004 -0.00006 -0.00008 0.00012 -0.00006 -0.00003 0.00009 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00006 -0.00035 0.00003 -0.00023 0.00017 0.00012 0.00020 0.00005 -0.00001 -0.00004 -0.00005 0.00008 -0.00003 0.00001 0.00005 -0.00005 -0.00012 -0.00014 -0.00010 -0.00012 0.00014 0.00034 -0.00098 -0.00106 -0.00107 -0.00116 -0.00098 -0.00107 -0.00011 -0.00006 0.00006 -0.00009 -0.00005 0.00008 -0.00011 -0.00006 0.00007 0.00243 0.00218 0.00061 0.00094 0.00067 -0.00024 -0.00063 0.00073 0.00034 0.00082 -0.00017 -0.00017 -0.00116 -0.00047 -0.00011 0.00013 0.00100 0.00068 -0.00030 -0.00005 0.00006 0.00034 -0.00009 0.00024 -0.00019 -0.00108 -0.00081 -0.00099 -0.00072 0.00051 0.00032 0.00040 0.00021 -0.00024 0.00029 -0.00016 0.00038 -0.00007 0.00001 -0.00016 -0.00008 0.00083 0.00031 0.00060 0.00008 0.00004 -0.00006 0.00024 0.00014 -0.00114 -0.00030 -0.00032 0.00053 0.00077 0.00069 -0.00035 -0.00043 0.00002 -0.00006 0.00010 0.00002 0.00020 0.00008 0.00027 0.00016 3.08963 3.09384 3.59258 3.62245 2.61748 2.78868 2.67386 2.63476 1.92585 2.54944 2.66205 2.57179 2.57386 2.78594 2.71581 2.70398 2.62911 2.65791 2.69486 2.06853 2.65275 2.07083 2.06725 2.72774 2.66022 2.07586 2.07681 2.07585 2.66897 2.06870 2.69599 2.06769 2.07026 2.08072 2.09135 2.07875 2.14213 1.88474 1.86424 1.86436 1.86448 1.81914 2.16042 1.87849 2.18737 2.21518 1.84113 2.00927 2.18869 2.02827 2.06363 2.06364 2.05830 2.16041 1.95078 2.10350 2.22489 2.25323 1.95112 2.07880 2.08406 2.12731 2.07178 2.14501 2.06680 2.06885 2.03342 2.10952 2.13808 1.83150 2.34702 2.10462 2.20008 1.92281 2.16029 1.86753 1.82746 1.86846 1.95833 1.97289 1.95823 2.01524 2.14611 2.12183 2.10299 2.10180 2.07839 2.17394 2.01797 2.09128 1.92358 1.93230 1.81571 1.91804 1.95145 1.92089 0.44041 -2.65893 2.77561 -0.32373 -1.53762 1.64623 -0.92065 1.16087 -3.04047 3.04185 -1.15981 0.92203 1.07197 -3.12969 -1.04785 -0.33150 2.80056 1.34444 -0.78133 -2.84421 0.00522 3.05756 3.08037 -0.15048 0.00161 3.13402 -3.07218 0.06023 -0.00974 -3.05443 -3.13298 0.01070 -3.13797 0.00127 -0.00158 3.14072 2.54683 -0.69926 -0.67382 2.36327 -0.13350 3.01822 3.08861 -0.04285 -3.05592 0.00828 0.01253 3.07673 -3.12569 0.00695 -0.02901 3.10363 3.09505 0.02237 -0.00175 -3.07444 -3.08212 0.06814 0.05100 -3.08192 0.00993 3.08139 -3.05418 0.01728 -0.00762 3.13600 3.14158 0.00201 -3.13605 0.00902 -0.00476 3.14031 0.00448 -3.13745 -3.14054 0.00072 -0.00139 3.13947 3.14053 -0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000028 0.005597 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.243214e-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 R33 R34 R35 R36 1 1 1 1 2 2 5 5 5 6 6 7 7 8 8 8 9 9 11 12 13 13 14 15 15 17 17 17 18 18 19 19 20 21 21 21 3 4 9 17 11 21 10 15 25 10 16 16 20 10 11 13 12 14 12 22 14 23 24 16 18 26 27 28 19 29 20 30 31 32 33 34 1.6351 1.6373 1.9008 1.9167 1.3851 1.4755 1.415 1.3943 1.0191 1.349 1.4088 1.3609 1.3621 1.4745 1.4371 1.4309 1.3913 1.4065 1.4261 1.0946 1.4038 1.0958 1.0939 1.4435 1.4078 1.0985 1.099 1.0985 1.4124 1.0947 1.4267 1.0942 1.0955 1.1011 1.1068 1.1 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 3 4 4 9 11 10 10 15 10 16 10 10 11 1 1 12 5 5 6 2 2 8 9 9 11 8 8 14 9 9 13 5 5 16 6 6 7 1 1 1 26 26 27 15 15 19 18 18 20 7 7 19 2 2 2 32 32 33 1 1 1 1 1 1 2 5 5 5 6 7 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 4 9 17 9 17 17 21 15 25 25 16 20 11 13 13 12 14 14 6 8 8 8 12 12 11 22 22 14 23 23 13 24 24 16 18 18 7 15 15 26 27 28 27 28 28 19 29 29 20 30 30 19 31 31 32 33 34 33 34 34 122.7438 107.9832 106.808 106.817 106.8177 104.2438 123.7673 107.6259 125.3282 126.9192 105.4924 115.1193 125.4191 116.1975 118.2351 118.2375 117.9437 123.7707 111.7736 120.4924 127.5057 129.0931 111.7996 119.1053 119.4179 121.8776 118.7024 122.9035 118.4233 118.5296 116.5098 120.8685 122.4981 104.9376 134.4742 120.5867 126.0535 110.1676 123.7789 107.0217 104.7042 107.068 112.1944 113.0312 112.1872 115.4622 122.9635 121.574 120.4953 120.4201 119.0846 124.5571 115.6185 119.8244 110.2201 110.7206 104.0383 109.9026 111.8018 110.0394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3 3 4 4 17 17 3 3 3 4 4 4 9 9 9 21 21 11 11 11 15 15 25 25 10 10 25 25 16 16 10 10 20 20 16 16 11 11 13 13 10 10 13 13 10 10 11 11 1 1 14 14 1 1 12 12 2 2 8 8 8 8 23 23 5 5 18 18 5 5 16 16 15 15 29 29 18 18 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 11 11 21 21 21 10 10 10 10 15 15 15 15 10 10 16 16 16 16 20 20 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 12 14 12 14 12 14 26 27 28 26 27 28 26 27 28 8 12 32 33 34 6 8 6 8 16 18 16 18 5 8 7 15 6 15 19 31 5 6 5 6 2 12 2 12 14 23 14 23 11 22 11 22 13 24 13 24 9 22 9 22 9 24 9 24 6 7 6 7 19 29 19 29 20 30 20 30 7 31 7 25.2894 -152.2846 159.0921 -18.482 -88.0427 94.3833 -52.7432 66.5167 -174.2098 174.2904 -66.4497 52.8238 61.4256 -179.3145 -60.0409 -19.133 160.3352 76.9958 -44.8207 -162.9996 0.3127 175.2213 176.45 -8.6414 0.0449 179.576 -176.0132 3.5179 -0.5312 -174.9995 -179.5141 0.5555 -179.8314 0.0901 -0.0875 179.9466 145.9036 -40.0594 -38.6207 135.4162 -7.5873 172.9779 177.0208 -2.4141 -175.1206 0.4559 0.695 176.2715 -179.0747 0.3813 -1.6529 177.8031 177.3378 1.2808 -0.091 -176.148 -176.6399 3.8868 2.8877 -176.5857 0.5668 176.5538 -175.0053 0.9817 -0.3711 179.6965 180.0176 0.0853 -179.7265 0.4773 -0.2528 179.951 0.2557 -179.7591 -179.945 0.0402 -0.0911 179.8734 179.9235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 290.2330999999998 AuxInfo=1/0/N:21,17,19,18,14,13,20,12,9,8,15,11,10,16,7,5,6,3,4,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1,19.1/rA:34SOO1O1NN2N2C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s5s6s8;s2s8;s9s11;s8;s9s13;s5;s6s7s15;s1;s15;s18;s7s19;s2;s12;s13;s14;s5;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.096485 0.000000 1.455958 5.105035 0.000000 1.456498 6.195604 2.519150 0.000000 6.793749 4.123039 7.586168 7.254033 0.000000 6.845707 2.783126 7.224238 7.550151 2.227133 0.000000 9.269518 4.922526 9.635244 9.932268 3.488560 2.427604 0.000000 4.537312 2.404253 5.174032 5.194822 2.458403 2.458653 4.812439 0.000000 1.746085 3.651068 2.595097 2.611015 5.083633 5.126758 7.543143 2.791228 0.000000 5.980488 2.844453 6.579850 6.593251 1.369004 1.315238 3.445512 1.443295 4.234419 0.000000 4.023789 1.363829 4.324861 4.997313 3.675191 2.993932 5.388722 1.395776 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AuxInfo=1/0/N:21,17,19,18,14,13,20,12,9,8,15,11,10,16,7,5,6,3,4,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1,19.1/rA:34SOO1O1NN2N2C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s5s6s8;s2s8;s9s11;s8;s9s13;s5;s6s7s15;s1;s15;s18;s7s19;s2;s12;s13;s14;s5;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.149013 0.000000 1.635072 5.158676 0.000000 1.637273 6.399950 2.872294 0.000000 6.980643 4.439314 7.879423 7.405543 0.000000 7.076178 3.342243 7.521778 7.745854 2.288723 0.000000 9.518913 5.574732 9.964164 10.086818 3.562840 2.468532 0.000000 4.709501 2.548359 5.424341 5.408628 2.508748 2.532949 4.919916 0.000000 1.900782 3.621983 2.864523 2.845064 5.119980 5.215816 7.655141 2.809502 0.000000 6.173951 3.171157 6.852582 6.782449 1.415042 1.348984 3.516596 1.474470 4.276439 0.000000 4.177734 1.385079 4.537980 5.249955 3.791626 3.222871 5.669629 1.437119 2.432794 2.587567 0.000000 2.837467 2.327894 3.140253 4.092114 4.948550 4.574450 7.039260 2.468332 1.391324 3.857490 1.426052 0.000000 4.142515 3.791640 5.203457 4.466025 2.943640 3.649789 5.856599 1.430905 2.389872 2.466655 2.461404 2.808256 0.000000 2.845493 4.247333 4.095864 3.083641 4.330284 4.894895 7.192407 2.490074 1.406508 3.786482 2.874740 2.467716 1.403792 0.000000 8.272441 5.218109 9.074705 8.691347 1.394345 2.338892 2.473899 3.664664 6.393820 2.267472 4.828845 6.101550 4.237227 5.640063 0.000000 8.300290 4.642784 8.858297 8.855322 2.250634 1.408786 1.360947 3.640772 6.416684 2.195378 4.529293 5.886835 4.542245 5.898892 1.443453 0.000000 1.916670 5.819417 2.856485 2.858350 7.603979 8.013965 10.441989 5.538467 3.013203 6.975756 4.980018 3.739381 5.013003 3.812838 8.964005 9.163396 0.000000 9.543246 6.579314 10.422067 9.866948 2.583857 3.663492 2.917564 5.020693 7.687969 3.664433 6.213062 7.468003 5.443217 6.830680 1.407751 2.476546 10.160948 0.000000 10.633616 7.256537 11.387453 11.001110 3.755604 4.144980 2.468830 6.005308 8.755971 4.556265 7.082254 8.408831 6.580472 7.982092 2.384572 2.749645 11.346326 1.412385 0.000000 10.578153 6.790444 11.140416 11.054650 4.090037 3.645656 1.362080 5.920501 8.697312 4.455980 6.811529 8.181325 6.709151 8.092749 2.741906 2.298099 11.425568 2.464809 1.426661 0.000000 6.538318 1.475539 6.622212 7.742025 4.187650 2.950033 4.747738 3.137603 4.911562 3.102233 2.523403 3.714254 4.538656 5.300953 4.659977 3.985541 7.058289 5.904899 6.424602 5.897806 0.000000 2.963900 2.488710 2.717200 4.443883 5.911674 5.298386 7.722282 3.454298 2.177756 4.749187 2.175142 1.094639 3.902456 3.460119 6.999908 6.656519 3.749483 8.380666 9.252689 8.923788 3.928710 0.000000 4.996926 4.705577 6.157846 5.036601 2.619646 3.804590 5.692159 2.177394 3.384265 2.628119 3.449139 3.901816 1.095831 2.154280 3.839642 4.394662 5.834216 4.878116 6.072206 6.369327 5.253610 4.995178 0.000000 2.952903 5.338303 4.401522 2.606245 5.000016 5.789687 7.978024 3.489117 2.180334 4.658617 3.967642 3.449707 2.194883 1.093949 6.296530 6.687078 3.869096 7.377849 8.576681 8.793505 6.386598 4.351920 2.515296 0.000000 6.812005 4.911741 7.880889 7.140391 1.019114 3.257853 4.522504 2.791638 5.036625 2.169964 4.101714 5.075480 2.827006 4.106302 2.165628 3.245583 7.259380 2.999292 4.336660 4.904177 4.785468 6.085340 2.355107 4.639774 0.000000 2.472460 5.275776 2.985363 3.767014 7.522916 7.788838 10.210266 5.415360 3.157280 6.819458 4.653421 3.469659 5.165550 4.154211 8.846068 8.966186 1.098518 10.069985 11.209262 11.226306 6.458075 3.282668 6.084045 4.466583 7.243731 0.000000 2.439438 6.785073 3.061777 3.062736 8.669962 9.046875 11.486868 6.580453 3.941351 8.030819 5.988906 4.681348 6.007286 4.734062 10.031106 10.216641 1.099030 11.226952 12.414821 12.485519 8.063298 4.562392 6.794803 4.645088 8.316383 1.823932 0.000000 2.473118 6.080585 3.765328 2.988192 7.207880 7.926738 10.285861 5.404124 3.145052 6.773398 5.107689 4.052446 4.703513 3.551588 8.595711 8.963260 1.098516 9.705356 10.959165 11.171051 7.207639 4.319418 5.384839 3.452335 6.734561 1.832406 1.823854 0.000000 9.794049 7.240254 10.808082 10.019597 2.981244 4.542773 4.012203 5.488075 7.994579 4.279902 6.751826 7.918915 5.694677 7.024960 2.203903 3.488025 10.284526 1.094714 2.193710 3.466386 6.633861 8.879051 5.010060 7.455392 3.029634 10.248395 11.338478 9.722404 0.000000 11.644310 8.328918 12.442497 11.960019 4.717407 5.239042 3.431791 7.049600 9.776439 5.616096 8.151796 9.469353 7.553883 8.948558 3.393759 3.841654 12.317135 2.181077 1.094192 2.179509 7.457770 10.325166 6.973922 9.488128 5.178478 12.195417 13.385391 11.882261 2.539629 0.000000 11.551160 7.604201 12.039406 12.042458 5.180365 4.538897 2.084674 6.919226 9.680183 5.470354 7.732582 9.108897 7.746731 9.117734 3.837440 3.279282 12.440553 3.453198 2.188659 1.095539 6.646834 9.799802 7.421705 9.826802 5.999323 12.218319 13.495754 12.219267 4.370014 2.503415 0.000000 7.091057 2.124344 7.180223 8.163457 3.933689 2.216262 3.797606 3.254006 5.383489 2.823845 2.958672 4.267270 4.680104 5.608606 4.136708 3.197559 7.816701 5.361981 5.709922 5.021341 1.101134 4.582515 5.249904 6.668958 4.716241 7.310765 8.823552 7.940692 6.214236 6.754836 5.711959 0.000000 6.698309 2.134882 7.007019 7.849790 3.697955 3.066526 4.754202 3.067998 5.012965 2.916463 2.767690 3.981392 4.380246 5.230906 4.234348 3.870329 6.997987 5.391554 6.040773 5.734339 1.106758 4.348444 4.999044 6.276724 4.158343 6.402832 8.048640 6.997271 6.000321 7.029769 6.560437 1.807526 0.000000 7.057094 2.043229 6.941202 8.388067 5.253944 3.950956 5.503723 4.167227 5.599894 4.200770 3.335592 4.297735 5.537633 6.171078 5.653784 4.911671 7.467520 6.834910 7.253646 6.640632 1.100049 4.245316 6.308724 7.262637 5.830586 6.744146 8.418888 7.720990 7.576312 8.253089 7.288007 1.822732 1.808150 0.000000 0.8113888 0.1161608 0.1071554 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= 232 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10138 LenP2D= 32113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.37D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1327.17621521134 -1327.10924116294 0.066974048405 -1327.60569174265 -0.496450579710 -1327.66345345132 -0.057761708670 -1327.74204280402 -0.078589352701 -1327.75351846080 -0.011475656785 -1327.75443192628 -0.000913465478 -1327.75459076580 -0.000158839514 -1327.75461634971 -0.000025583917 -1327.75461722534 -0.000000875632 -1327.75456959309 0.000047632253 -1327.75457775572 -0.000008162633 -1327.75457473250 0.000003023226 -1327.75457819511 -0.000003462609 -1327.75457829955 -0.000000104440 -1327.75457830060 -0.000000001058 -1327.75457830069 -0.000000000084 -1327.75457830073 -0.000000000046 -1327.75457830070 0.000000000033 -1327.75457830 19 1.325140216278e+03 -6.622113701226e+03 2.215323586406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40655091e+00 -1.89736420e+00 -3.38603008e+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 32 33 34 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.056795188 -0.000655847 -0.088179946 -0.002906968 0.016603905 0.022911112 0.058143684 0.157682216 0.066394052 0.051078485 -0.157142780 0.072740670 0.002488191 -0.033666228 -0.016610141 -0.000311693 0.031292006 0.016623114 -0.003137253 0.005127140 0.002995952 -0.013242297 -0.009355305 0.000416843 -0.053586903 0.001122558 -0.003199790 0.024744913 0.004212717 0.000042714 0.011794090 0.002746734 -0.000904574 0.011142582 0.005274495 -0.001171509 0.010699681 -0.007979116 -0.000619802 0.003246821 -0.014583546 -0.001875875 -0.007638021 -0.026373102 -0.013592045 -0.022815408 0.030658194 0.017532356 0.007244555 -0.000222534 -0.043259683 0.000762532 -0.010537189 -0.006238062 -0.005819148 -0.016985977 -0.009446744 -0.008056658 0.026764639 0.014283529 -0.005230317 0.008826326 -0.012955533 0.003245654 0.005180871 0.002084597 -0.004787993 -0.003480178 0.001857879 0.006298858 -0.003770165 0.002157171 0.003806242 -0.004119597 -0.003199188 -0.001460397 0.003887961 -0.003869390 0.005302019 -0.000090842 0.001581915 -0.001704186 -0.003958053 -0.003318134 -0.000790713 -0.007301170 -0.003860940 -0.005700249 -0.001197402 -0.000628074 -0.006205875 0.002560615 0.001350683 -0.005076435 -0.004980741 -0.006236462 0.007652569 0.001654218 -0.007459086 -0.002385173 0.002805175 0.003652391 0.157682216 0.029928534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1327.84384433597 -1327.84386634643 -0.000022010463 -1327.84386519281 0.000001153622 -1327.84386670718 -0.000001514371 -1327.84386672944 -0.000000022257 -1327.84386676331 -0.000000033871 -1327.84386676844 -0.000000005131 -1327.84386676875 -0.000000000307 -1327.84386676884 -0.000000000090 -1327.84386676884 -0.000000000002 -1327.84386677 10 1.322517737109e+03 -6.504431578428e+03 2.158467873820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.74881 0.57802 0.90931 0.94774 0.77535 0.09718 0.13386 0.21257 1.17439 0.81396 0.75124 0.57086 0.92695 0.91508 0.76521 0.10108 0.10321 0.23933 1.17434 0.81405 0.74853 0.55583 0.90962 0.94222 0.77696 0.00398 0.15701 0.22237 1.17430 0.81407 0.76045 0.29467 0.84633 0.90441 0.85665 -0.11209 0.02594 0.14021 1.17431 0.81403 0.76814 0.39036 0.87691 0.86471 0.84713 -0.03671 0.27196 0.24054 1.17432 0.81425 0.73404 0.78754 0.94326 0.96600 0.77355 0.23338 0.20454 0.11186 1.17436 0.81414 0.74930 0.54590 0.90219 0.89497 0.82460 0.02882 0.18535 0.21449 1.17440 0.81416 0.75654 0.51171 0.93035 0.87198 0.80520 0.07358 0.04686 0.15709 1.17442 0.81417 0.76655 0.50661 0.90868 0.86451 0.80729 0.14699 0.17393 0.20948 1.17437 0.81427 0.75072 0.70316 0.76211 0.94189 0.92628 0.09297 0.18484 0.17251 0.50188 0.18745 0.51531 0.23653 0.50569 0.19898 0.48836 0.18892 0.50185 0.22988 0.50109 0.20381 0.50201 0.23356 0.51295 0.24299 0.51289 0.25523 0.51558 0.23853 0.50286 0.19617 0.51266 0.27868 0.51343 0.25059 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 33 34 S O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.918548 -0.258111 -0.541282 -0.549736 -0.459956 -0.034561 0.047793 0.229858 -0.071315 0.118901 0.215825 -0.391127 -0.361315 -0.304907 0.295067 -0.211369 -0.742730 -0.334118 -0.141866 -0.372645 -0.523100 0.310676 0.248166 0.295332 0.322724 0.268273 0.295097 0.264425 0.244065 0.231879 0.245893 0.300968 0.208667 0.235981 0.00000 -1.86062072e+00 -1.63030206e+00 -3.36562070e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7292 -4.1438 -8.5546 10.6168 -142.4032 -127.5804 -132.0446 11.4237 -16.8721 0.7504 -8.3938 6.4290 1.9648 11.4237 -16.8721 0.7504 -380.5378 2.8764 15.3655 -92.8220 -47.7459 -160.9257 -48.9905 -1.3009 -24.7324 10.2566 -10807.6449 -1304.7539 -491.0539 318.9423 -828.5331 182.8946 17.6055 -64.3058 25.3798 -2262.2985 -1994.4096 -302.4886 113.0062 -12.2221 63.2074 0 -1327.8438668 4.932E-9 5.788E-5 -6.2405839,4.7798206,1.4607632,8.4932779,-12.5439715,0.5579028 C01 [X(C14H13N3O3S1)] -1.8606207 -1.6303021 -3.3656207 @ 0.000162243 0.000017970 0.000182884 0.000046231 -0.000000778 -0.000001208 -0.000028543 -0.000076901 -0.000032084 -0.000004585 0.000057816 -0.000010183 -0.000060758 0.000129585 -0.000002961 -0.000076274 -0.000000759 0.000091219 -0.000024751 -0.000028978 -0.000019684 -0.000059966 -0.000035568 0.000022949 -0.000266844 0.000035761 -0.000038213 0.000096572 -0.000139716 -0.000115964 0.000014294 -0.000055173 -0.000014280 0.000034516 0.000042794 0.000050869 -0.000023247 0.000017574 -0.000012444 0.000056634 0.000004403 -0.000008212 0.000056875 -0.000073992 0.000093528 0.000060726 0.000068815 -0.000089562 0.000078951 -0.000025056 -0.000179099 -0.000003268 0.000027786 0.000004738 -0.000000065 -0.000006854 -0.000004991 0.000036072 -0.000000131 0.000006000 -0.000106295 0.000049821 -0.000039836 -0.000003775 -0.000013545 -0.000008320 -0.000004295 0.000004604 -0.000003149 -0.000004863 0.000009630 -0.000002188 0.000008054 -0.000008764 0.000021340 -0.000013823 0.000000038 0.000032184 -0.000017644 0.000006648 0.000008108 -0.000010919 0.000011583 0.000028592 0.000001684 0.000006168 0.000005705 0.000008741 0.000005912 -0.000001068 0.000005444 -0.000010207 0.000000826 0.000020133 0.000005321 -0.000009258 0.000015647 -0.000008493 0.000030938 0.000007100 -0.000017316 0.000012825 290.2330999999998 AuxInfo=1/0/N:21,17,19,18,14,13,20,12,9,8,15,11,10,16,7,5,6,3,4,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1,19.1/rA:34SOO1O1NN2N2C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s5s6s8;s2s8;s9s11;s8;s9s13;s5;s6s7s15;s1;s15;s18;s7s19;s2;s12;s13;s14;s5;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000131774 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H13N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2330999999998 0 1 AuxInfo=1/0/N:21,17,19,18,14,13,20,12,9,8,15,11,10,16,7,5,6,3,4,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1,19.1/rA:34SOO1O1NN2N2C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s5s6s8;s2s8;s9s11;s8;s9s13;s5;s6s7s15;s1;s15;s18;s7s19;s2;s12;s13;s14;s5;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15132.inp" -scrdir="/scratch/" chk=000131774-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131774 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000056 0.035172 0.011298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.623136e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1695.6020605119 244 568 244 79 79 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 34 34 34 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 0 0 290.2330999999998 AuxInfo=1/0/N:21,17,19,18,14,13,20,12,9,8,15,11,10,16,7,5,6,3,4,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1,19.1/rA:34SOO1O1NN2N2C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s5s6s8;s2s8;s9s11;s8;s9s13;s5;s6s7s15;s1;s15;s18;s7s19;s2;s12;s13;s14;s5;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.149013 0.000000 1.635072 5.158676 0.000000 1.637273 6.399950 2.872295 0.000000 6.980643 4.439314 7.879422 7.405543 0.000000 7.076179 3.342244 7.521779 7.745854 2.288722 0.000000 9.518913 5.574732 9.964164 10.086817 3.562839 2.468531 0.000000 4.709502 2.548358 5.424341 5.408629 2.508748 2.532949 4.919916 0.000000 1.900782 3.621984 2.864523 2.845064 5.119980 5.215816 7.655140 2.809503 0.000000 6.173951 3.171156 6.852582 6.782449 1.415042 1.348984 3.516595 1.474469 4.276439 0.000000 4.177735 1.385079 4.537980 5.249956 3.791626 3.222871 5.669629 1.437119 2.432795 2.587567 0.000000 2.837468 2.327894 3.140253 4.092115 4.948550 4.574450 7.039259 2.468332 1.391324 3.857489 1.426052 0.000000 4.142516 3.791640 5.203457 4.466025 2.943639 3.649788 5.856598 1.430905 2.389872 2.466655 2.461404 2.808256 0.000000 2.845493 4.247333 4.095864 3.083641 4.330284 4.894896 7.192407 2.490075 1.406508 3.786482 2.874740 2.467716 1.403793 0.000000 8.272441 5.218108 9.074704 8.691347 1.394345 2.338891 2.473899 3.664663 6.393820 2.267472 4.828845 6.101549 4.237226 5.640063 0.000000 8.300291 4.642784 8.858297 8.855322 2.250634 1.408786 1.360946 3.640772 6.416684 2.195378 4.529293 5.886835 4.542245 5.898892 1.443453 0.000000 1.916670 5.819418 2.856485 2.858351 7.603980 8.013966 10.441989 5.538467 3.013203 6.975756 4.980018 3.739381 5.013003 3.812839 8.964005 9.163397 0.000000 9.543247 6.579314 10.422067 9.866949 2.583857 3.663492 2.917565 5.020693 7.687969 3.664433 6.213063 7.468003 5.443216 6.830681 1.407752 2.476546 10.160949 0.000000 10.633617 7.256538 11.387453 11.001110 3.755604 4.144980 2.468831 6.005307 8.755971 4.556265 7.082254 8.408831 6.580471 7.982092 2.384573 2.749645 11.346326 1.412385 0.000000 10.578154 6.790445 11.140416 11.054650 4.090037 3.645656 1.362081 5.920501 8.697313 4.455980 6.811529 8.181325 6.709151 8.092749 2.741906 2.298099 11.425569 2.464809 1.426661 0.000000 6.538319 1.475539 6.622212 7.742026 4.187650 2.950033 4.747737 3.137603 4.911563 3.102233 2.523403 3.714254 4.538656 5.300953 4.659977 3.985541 7.058290 5.904899 6.424602 5.897806 0.000000 2.963900 2.488710 2.717200 4.443883 5.911673 5.298387 7.722281 3.454298 2.177756 4.749186 2.175141 1.094639 3.902456 3.460119 6.999908 6.656519 3.749483 8.380667 9.252689 8.923788 3.928711 0.000000 4.996926 4.705577 6.157846 5.036602 2.619646 3.804589 5.692158 2.177394 3.384265 2.628119 3.449140 3.901816 1.095831 2.154280 3.839641 4.394661 5.834217 4.878116 6.072206 6.369326 5.253610 4.995178 0.000000 2.952903 5.338303 4.401522 2.606245 5.000016 5.789688 7.978024 3.489117 2.180334 4.658618 3.967642 3.449707 2.194883 1.093949 6.296530 6.687078 3.869096 7.377850 8.576681 8.793505 6.386598 4.351919 2.515296 0.000000 6.812005 4.911741 7.880889 7.140391 1.019115 3.257853 4.522504 2.791638 5.036624 2.169964 4.101714 5.075479 2.827005 4.106302 2.165628 3.245584 7.259379 2.999293 4.336660 4.904178 4.785468 6.085340 2.355107 4.639775 0.000000 2.472461 5.275776 2.985363 3.767014 7.522916 7.788839 10.210266 5.415360 3.157280 6.819458 4.653422 3.469660 5.165550 4.154211 8.846068 8.966187 1.098518 10.069985 11.209262 11.226306 6.458076 3.282669 6.084045 4.466583 7.243731 0.000000 2.439437 6.785072 3.061776 3.062736 8.669961 9.046875 11.486868 6.580453 3.941350 8.030818 5.988906 4.681348 6.007286 4.734061 10.031106 10.216640 1.099030 11.226952 12.414820 12.485519 8.063299 4.562392 6.794803 4.645087 8.316383 1.823932 0.000000 2.473118 6.080585 3.765328 2.988192 7.207880 7.926738 10.285861 5.404124 3.145051 6.773397 5.107689 4.052446 4.703513 3.551587 8.595711 8.963260 1.098516 9.705357 10.959165 11.171051 7.207639 4.319418 5.384839 3.452334 6.734561 1.832405 1.823854 0.000000 9.794050 7.240255 10.808083 10.019598 2.981245 4.542773 4.012203 5.488076 7.994579 4.279903 6.751827 7.918915 5.694677 7.024961 2.203904 3.488026 10.284527 1.094715 2.193711 3.466386 6.633862 8.879052 5.010060 7.455393 3.029635 10.248396 11.338478 9.722405 0.000000 11.644310 8.328918 12.442497 11.960019 4.717407 5.239041 3.431791 7.049600 9.776439 5.616096 8.151795 9.469352 7.553882 8.948558 3.393759 3.841653 12.317135 2.181076 1.094191 2.179509 7.457769 10.325165 6.973922 9.488128 5.178478 12.195417 13.385391 11.882260 2.539629 0.000000 11.551161 7.604201 12.039406 12.042458 5.180365 4.538897 2.084674 6.919226 9.680183 5.470354 7.732582 9.108897 7.746731 9.117735 3.837441 3.279282 12.440554 3.453198 2.188659 1.095539 6.646834 9.799802 7.421705 9.826802 5.999324 12.218320 13.495754 12.219267 4.370013 2.503414 0.000000 7.091057 2.124344 7.180223 8.163457 3.933688 2.216262 3.797605 3.254005 5.383489 2.823845 2.958672 4.267270 4.680104 5.608606 4.136707 3.197559 7.816701 5.361981 5.709922 5.021341 1.101133 4.582515 5.249904 6.668958 4.716241 7.310765 8.823552 7.940691 6.214237 6.754836 5.711959 0.000000 6.698309 2.134882 7.007019 7.849790 3.697954 3.066526 4.754201 3.067997 5.012965 2.916463 2.767690 3.981392 4.380246 5.230907 4.234348 3.870330 6.997988 5.391554 6.040773 5.734339 1.106758 4.348444 4.999044 6.276724 4.158343 6.402832 8.048640 6.997271 6.000322 7.029768 6.560437 1.807525 0.000000 7.057095 2.043229 6.941202 8.388068 5.253944 3.950957 5.503723 4.167227 5.599894 4.200770 3.335592 4.297735 5.537633 6.171078 5.653784 4.911672 7.467520 6.834911 7.253647 6.640633 1.100050 4.245316 6.308724 7.262637 5.830586 6.744147 8.418888 7.720990 7.576313 8.253089 7.288008 1.822733 1.808150 0.000000 C14H13N3O3S 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 0 0 290.2330999999998 AuxInfo=1/0/N:21,17,19,18,14,13,20,12,9,8,15,11,10,16,7,5,6,3,4,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1,19.1/rA:34SOO1O1NN2N2C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s5s6s8;s2s8;s9s11;s8;s9s13;s5;s6s7s15;s1;s15;s18;s7s19;s2;s12;s13;s14;s5;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8113887 0.1161608 0.1071554 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= 12246 NPrTT= 62607 LenC2= 10138 LenP2D= 32113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.37D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1327.23353485834 -1326.74560313324 0.487931725106 -1327.50248113529 -0.756878002052 -1327.35569366836 0.146787466929 -1327.79449127832 -0.438797609959 -1327.80943537972 -0.014944101404 -1327.83675224460 -0.027316864878 -1327.84330189285 -0.006549648251 -1327.84379296239 -0.000491069540 -1327.84387334712 -0.000080384731 -1327.84388435891 -0.000011011785 -1327.84388058989 0.000003769020 -1327.84388489813 -0.000004308245 -1327.84388113774 0.000003760394 -1327.84388585221 -0.000004714476 -1327.84388616458 -0.000000312372 -1327.84388618988 -0.000000025299 -1327.84388619083 -0.000000000949 -1327.84388619099 -0.000000000158 -1327.84388619089 0.000000000104 -1327.84388619 20 1.322517653723e+03 -6.504431304048e+03 2.158467703622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 8.53D+02 1.43D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.96D+02 3.59D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.27D+00 1.20D-01. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 8.98D-04 3.13D-03. 89 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.13D-07 3.28D-05. 18 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.52D-11 5.38D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.53D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 518 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.834 -4.303 194.292 -6.381 -12.264 122.748 617.542 -9.955 487.910 -6.202 -53.124 238.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3527S 2017-07-16T03:02:57.000+02:00 -88.29290 -18.81221 -18.75876 -18.75865 -14.08219 -14.01266 -14.01261 -10.00580 -10.00386 -9.97615 -9.97362 -9.96749 -9.96093 -9.95146 -9.95056 -9.94825 -9.94823 -9.94764 -9.94062 -9.94002 -9.93348 -7.88504 -5.90477 -5.90301 -5.90221 -0.98870 -0.96735 -0.96412 -0.87823 -0.87249 -0.83251 -0.81884 -0.75678 -0.74297 -0.72107 -0.71520 -0.69235 -0.65502 -0.63119 -0.60842 -0.59254 -0.58794 -0.57486 -0.54576 -0.52094 -0.49840 -0.49057 -0.47077 -0.46404 -0.45794 -0.43998 -0.43219 -0.42836 -0.42709 -0.42167 -0.41948 -0.41341 -0.40010 -0.39467 -0.38757 -0.37994 -0.36982 -0.36647 -0.35958 -0.35852 -0.34534 -0.31191 -0.31019 -0.28874 -0.27589 -0.25049 -0.24722 -0.24330 -0.23797 -0.23379 -0.23288 -0.23110 -0.21832 -0.21327 -0.10508 -0.07491 -0.07239 -0.06487 -0.04706 -0.02481 -0.01391 -0.00280 0.01153 0.02817 0.03331 0.06726 0.07322 0.08108 0.08210 0.08694 0.09905 0.10909 0.12133 0.12537 0.13107 0.13563 0.14137 0.14641 0.15041 0.16351 0.16843 0.17291 0.17871 0.18512 0.19025 0.19746 0.20650 0.20949 0.21537 0.22234 0.22802 0.23786 0.24187 0.24458 0.25220 0.25971 0.26793 0.27469 0.28929 0.29288 0.30533 0.30955 0.31159 0.31914 0.32623 0.32938 0.33677 0.34247 0.35052 0.35330 0.35819 0.36707 0.36921 0.38138 0.38705 0.38794 0.39229 0.40498 0.40833 0.41312 0.41739 0.42432 0.43192 0.43900 0.45148 0.46891 0.47364 0.49139 0.51012 0.51859 0.53936 0.54721 0.55258 0.56662 0.57272 0.58306 0.59264 0.60804 0.61058 0.62348 0.62863 0.64244 0.65768 0.66745 0.67334 0.68105 0.69386 0.70434 0.71003 0.74643 0.77287 0.78296 0.79088 0.79961 0.80911 0.81449 0.81824 0.83825 0.84732 0.86332 0.87271 0.88558 0.89626 0.91988 0.92776 0.93898 0.95589 0.96085 0.99043 1.00156 1.01884 1.03714 1.04310 1.04920 1.06148 1.07683 1.08994 1.10772 1.12482 1.13819 1.16341 1.18088 1.19668 1.20571 1.22276 1.33855 1.35176 1.38519 1.39129 1.41935 1.47105 1.49755 1.51232 1.75114 5.05859 5.09034 5.11535 7.37871 22.25955 22.38391 22.47089 22.49226 22.50733 22.52187 22.55225 22.55849 22.57889 22.59713 22.67009 22.68440 22.69737 22.75272 31.46042 31.51163 31.56502 41.41934 41.44103 41.53553 191.62405 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 33 34 S O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.918539 -0.258105 -0.541270 -0.549733 -0.460015 -0.034511 0.047831 0.229951 -0.071286 0.118811 0.215822 -0.391131 -0.361332 -0.304959 0.295105 -0.211469 -0.742742 -0.334137 -0.141850 -0.372622 -0.523050 0.310669 0.248174 0.295324 0.322720 0.268274 0.295096 0.264428 0.244079 0.231883 0.245903 0.300966 0.208668 0.235967 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 20 21 S O O O N N N C C C C C C C C C C C C C C 0.918539 -0.258105 -0.541270 -0.549733 -0.137294 -0.034511 0.047831 0.229951 -0.071286 0.118811 0.215822 -0.080462 -0.113158 -0.009635 0.295105 -0.211469 0.085056 -0.090058 0.090034 -0.126718 0.222550 0.00000 1.86656387e+00 -1.48923937e+00 3.42726000e+00 3.74834129e+02 -4.30309289e+00 1.94292061e+02 -6.38143515e+00 -1.22639579e+01 1.22748270e+02 -5.8728 -0.0015 -0.0009 -0.0008 2.3287 3.6439 25.9154 35.6537 47.7184 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8070 35.6086 47.7169 50.9514 84.1248 104.1439 123.8709 152.8309 157.4768 169.8937 180.2944 221.7528 225.5305 235.7603 253.0986 262.9332 289.0898 308.5844 328.7610 355.8948 381.0509 415.6445 439.9182 471.8261 483.5033 509.1792 558.4319 574.4266 587.0065 592.3449 606.4020 617.7075 627.8650 657.5820 706.6047 749.1413 766.9320 786.2851 787.3397 802.6449 810.5253 829.6026 885.4900 887.0867 905.5732 917.5228 919.2335 960.2353 966.6635 967.0802 982.6782 1008.1678 1025.0097 1043.4098 1071.8143 1112.0446 1119.7016 1131.1675 1155.6626 1189.7898 1219.9241 1226.5415 1255.3771 1280.6651 1290.5770 1301.4687 1318.0710 1361.1227 1367.4745 1388.4316 1394.0991 1407.9174 1421.1293 1437.9824 1449.0816 1452.5061 1461.8365 1476.9378 1523.9798 1548.3227 1570.8798 1603.0742 1616.9614 2977.6108 3029.2958 3089.1983 3131.9483 3136.8981 3138.2341 3147.7691 3162.5968 3168.6410 3173.6511 3178.9213 3183.1162 3581.9248 5.4609 6.1156 5.3172 6.3099 3.6147 4.5506 4.1258 3.0149 1.2962 8.5601 2.1326 5.8611 4.7445 1.6528 4.6805 5.0417 3.7149 5.5948 7.7153 6.3605 5.8158 6.7870 4.3426 3.7945 6.2346 5.5832 6.3655 7.4309 3.9466 3.7796 1.3379 5.3795 6.0156 6.9939 5.5587 3.9851 7.5170 1.9657 5.9008 3.3817 6.4377 1.4206 6.6456 3.0603 1.5492 1.4728 5.0319 1.5010 1.3738 1.5152 3.4166 1.9196 2.5780 3.8749 1.8134 1.6088 1.2737 1.6115 1.3164 2.4511 2.6639 1.8859 1.5754 3.4644 3.1892 1.1415 2.2631 3.9832 8.3059 3.7037 2.0803 1.0529 1.0547 1.6609 1.2707 1.8211 1.7555 1.1126 4.8999 6.9249 8.7354 7.0766 7.3664 1.0324 1.0247 1.1010 1.1049 1.0886 1.0881 1.0924 1.0919 1.0960 1.0993 1.1070 1.1078 1.0814 0.0021 0.0046 0.0071 0.0097 0.0151 0.0291 0.0373 0.0415 0.0189 0.1456 0.0408 0.1698 0.1422 0.0541 0.1767 0.2054 0.1829 0.3139 0.4913 0.4747 0.4975 0.6908 0.4952 0.4977 0.8587 0.8529 1.1696 1.4446 0.8012 0.7814 0.2899 1.2094 1.3972 1.7818 1.6352 1.3177 2.6050 0.7160 2.1552 1.2836 2.4918 0.5761 3.0701 1.4189 0.7485 0.7305 2.5051 0.8155 0.7564 0.8349 1.9439 1.1495 1.5959 2.4855 1.2274 1.1722 0.9408 1.2149 1.0358 2.0444 2.3358 1.6716 1.4628 3.3477 3.1296 1.1392 2.3165 4.3479 9.1511 4.2067 2.3822 1.2297 1.2551 2.0235 1.5721 2.2637 2.2103 1.4300 6.7049 9.7811 12.7004 10.7148 11.3476 5.3933 5.5400 6.1906 6.3857 6.3113 6.3139 6.3772 6.4343 6.4834 6.5235 6.5909 6.6134 8.1748 1.4294 1.9426 3.5396 1.7838 3.0682 8.2870 9.1275 0.4760 0.5450 2.1765 2.3486 3.3260 0.9520 1.0072 2.1871 6.0130 8.2500 6.5946 7.5580 28.6769 3.7075 51.5607 3.6523 4.3040 5.5842 12.0031 38.1421 4.4363 6.0640 19.0818 67.2121 58.4065 1.8378 17.8020 2.5409 5.7653 7.1150 24.5091 104.9084 18.0290 15.7814 24.7470 7.1260 29.2277 19.8089 0.2469 1.2309 23.4500 3.6602 90.9014 9.3539 52.8284 1.8635 13.3017 33.1715 7.0707 0.8769 12.3478 3.3936 0.5425 76.8372 29.7472 12.7325 101.3878 5.9612 4.7582 31.3030 81.0522 9.7132 84.0560 57.6947 9.2619 15.1337 4.4634 63.2455 8.2754 87.5523 11.7924 47.8525 13.0170 47.4941 39.5777 4.5141 50.8149 1.3704 28.2876 12.6228 7.6911 10.1675 12.4107 6.5631 12.3138 26.7066 0.9324 1.3118 30.7863 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.04 -0.01 0.01 -0.06 -0.05 0.11 0.28 -0.04 0.10 -0.16 -0.02 0.05 0.03 0.02 -0.04 -0.09 0.03 -0.06 -0.01 0.00 0.01 -0.08 0.00 0.00 -0.03 0.00 0.01 -0.06 -0.01 0.01 -0.06 -0.01 0.00 -0.02 0.00 0.01 -0.10 0.00 0.00 -0.08 -0.01 0.02 0.06 0.01 -0.03 -0.02 0.09 -0.27 0.08 -0.02 0.05 0.14 -0.01 0.01 0.14 0.02 -0.04 0.07 0.02 0.03 -0.16 -0.02 -0.01 0.02 0.01 0.02 -0.12 0.01 0.00 -0.10 -0.04 0.09 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