Gaussian 09 GINC-KIMIK2031 CBGUSER 000125551 EM64L-G09RevD.01 2-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 312.22049999999984 0 1 AuxInfo=1/0/N:14,22,20,13,12,17,19,18,15,16,21,8,10,6,7,11,9,2,3,4,5,1/CRV:3.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.2,17.2,20.1,21.1/rA:36SOOO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s6;s2s12;s13;s3s4s12;s5s6s7;s8;s7s9s17;s10s11s17;s8s10;s1s9s11;s1;s12;s13;s6;s14;s14;s14;s7;s2;s8;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9744.inp" -scrdir="/scratch/" chk=000125551.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125551 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 32 16 16 16 16 14 14 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 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 R37 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 17 17 20 22 22 22 21 22 13 30 15 33 15 16 12 16 25 16 18 29 17 20 31 18 21 19 20 19 21 13 15 23 14 24 26 27 28 18 19 32 34 35 36 1.7862 1.8143 1.427 0.9724 1.359 0.981 1.2243 1.2286 1.4413 1.4006 1.0156 1.3978 1.4144 1.0167 1.3658 1.3699 1.0114 1.3421 1.3544 1.3717 1.3159 1.3548 1.3505 1.532 1.5177 1.0972 1.5241 1.0967 1.0953 1.0956 1.0941 1.371 1.3883 1.0807 1.0932 1.0932 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 13 15 12 12 16 16 16 18 17 17 20 18 19 19 6 6 6 13 13 15 2 2 2 12 12 14 13 13 13 26 26 27 3 3 4 5 5 6 8 8 18 7 7 9 10 10 11 8 8 10 1 1 9 1 1 1 34 34 35 1 2 3 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 30 33 16 25 25 18 29 29 20 31 31 21 20 21 13 15 23 15 23 23 12 14 24 14 24 24 26 27 28 27 28 28 4 12 12 6 7 7 18 19 19 9 17 17 11 17 17 10 32 32 9 11 11 34 35 36 35 36 36 101.6088 107.6092 111.8667 123.1898 118.2764 118.2994 127.8551 116.5057 115.6392 107.3959 126.5188 126.0853 116.7377 104.6432 112.3971 112.9682 107.1685 107.5335 111.1551 109.6366 108.195 110.3783 108.8358 106.7826 112.7876 108.7917 109.0802 111.4657 110.2571 111.2937 106.3398 108.9271 108.3865 122.824 111.9455 125.193 123.0068 126.602 110.3912 135.2116 104.6712 120.1171 120.1974 120.5841 119.2184 126.1682 111.1252 122.7066 112.1644 121.8586 125.9769 115.5058 115.671 128.8231 110.2723 109.2595 110.4685 108.7678 109.3718 108.6621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 21 21 21 30 30 30 33 33 16 16 16 25 25 25 12 12 25 25 18 18 29 29 16 16 29 29 20 20 31 31 17 17 31 31 21 21 18 18 20 20 19 19 21 21 19 19 6 6 6 15 15 15 23 23 23 6 6 13 13 23 23 2 2 2 12 12 12 24 24 24 8 8 19 19 8 8 18 18 1 1 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 21 21 22 22 22 13 13 13 15 15 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 18 18 21 21 19 19 20 20 19 19 21 21 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 9 11 34 35 36 12 14 24 4 12 13 15 23 13 15 23 5 7 5 7 5 6 5 6 9 17 9 17 18 19 18 19 10 32 10 32 7 17 1 11 11 17 8 32 10 17 1 9 2 14 24 2 14 24 2 14 24 3 4 3 4 3 4 26 27 28 26 27 28 26 27 28 7 9 7 9 10 11 10 11 -60.1172 119.9959 -57.7603 -177.2566 63.257 -177.9616 57.7561 -59.8655 0.8087 178.6858 -151.5999 85.6356 -30.4905 34.0632 -88.7013 155.1726 -0.0129 -179.9913 174.3228 -5.6557 0.0062 179.9837 179.9188 -0.1037 -0.0065 -179.9587 -179.9198 0.128 -179.9858 -0.0024 0.0113 179.9947 -0.0003 -179.995 -179.9975 0.0079 -179.9635 -0.0107 -179.8628 0.0063 179.9796 -0.0046 0.003 179.9974 -179.9926 -0.0101 179.873 0.0041 -63.3847 58.5955 179.7587 57.1309 179.1111 -59.7257 176.706 -61.3138 59.8495 -141.586 36.231 94.5318 -87.6512 -25.8989 151.9181 56.9844 -60.8783 178.8102 -65.8612 176.2761 55.9646 173.1397 55.277 -65.0345 -0.0607 179.9866 179.9578 0.0052 0.0044 -179.9804 179.9909 0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 11127 LenP2D= 34628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.33D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00358 0.00430 0.00516 0.00542 0.00941 0.01180 0.01301 0.01398 0.01526 0.01644 0.01683 0.02099 0.02108 0.02185 0.02224 0.02257 0.02280 0.02356 0.02380 0.02465 0.02595 0.03793 0.04263 0.04558 0.04751 0.04952 0.05060 0.05441 0.05571 0.05646 0.06613 0.07551 0.09815 0.10368 0.14153 0.15570 0.15817 0.15926 0.15992 0.15999 0.16000 0.16012 0.16023 0.16053 0.16163 0.16428 0.16774 0.17633 0.18800 0.19618 0.21116 0.21645 0.22848 0.23120 0.24544 0.24660 0.24871 0.24982 0.25029 0.25101 0.25166 0.25376 0.25764 0.26595 0.26999 0.29347 0.30048 0.31085 0.33009 0.33901 0.34039 0.34178 0.34229 0.34340 0.34444 0.34543 0.34749 0.35912 0.39539 0.40162 0.40825 0.43287 0.44316 0.44877 0.45078 0.45707 0.45825 0.46212 0.47449 0.49801 0.50237 0.51187 0.51556 0.52311 0.52845 0.53379 0.54351 0.57588 0.61659 0.90576 0.93390 RFO step: Lambda=-1.06872560D-07. 1 2 3 0.00228112 0.00000320 0.00000000 0.00000102 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 3.43662 3.55736 2.80386 1.86891 2.64500 1.88035 2.35411 2.37836 2.74560 2.62782 1.93117 2.69779 2.65841 1.93084 2.65055 2.64853 1.92539 2.56033 2.59139 2.66808 2.53275 2.57228 2.57369 2.92994 2.90807 2.09086 2.89874 2.09223 2.08508 2.09061 2.08815 2.67806 2.72125 2.05676 2.07667 2.08177 2.07707 1.75302 1.91416 1.91197 2.11852 2.02795 2.13672 2.18531 2.04143 2.05477 1.85824 2.22783 2.19421 2.07372 1.82599 1.98249 1.94137 1.92224 1.87847 1.93668 1.90070 1.88233 1.80087 1.95334 1.91569 1.96845 1.88675 1.93348 1.93433 1.93265 1.93210 1.89537 1.88875 1.87900 2.14380 1.92585 2.21322 2.15972 2.17404 1.94880 2.38307 1.83632 2.06378 2.08097 2.13248 2.06901 2.21172 1.92201 2.14895 1.98212 2.12686 2.17420 2.05372 2.00350 2.22596 1.91220 1.83843 1.92046 1.94243 1.91278 1.93636 -0.05325 3.09164 -0.85190 -2.94288 1.25221 3.11449 0.99337 -1.16088 0.00528 3.12192 -2.24594 1.88254 -0.16520 0.89393 -1.26077 2.97467 0.19634 -2.90877 -2.94343 0.23465 0.43655 -2.74188 -2.64130 0.46345 0.51732 -2.66584 -2.68846 0.41157 -3.12678 0.00779 0.09363 -3.05498 0.00014 -3.13848 3.06486 -0.07375 3.12060 0.01905 3.07512 -0.07024 -3.09487 0.01303 -0.00814 3.13038 3.11185 0.00803 -3.09069 0.05458 -0.97997 1.13091 -3.00847 1.16646 -3.00584 -0.86204 -3.04738 -0.93650 1.20730 3.13366 -0.03412 0.97623 -2.19155 -1.10418 2.01123 1.02442 -1.08020 3.12035 -0.99711 -3.10174 1.09882 -3.11458 1.06397 -1.01865 0.06895 -3.11394 -3.06495 0.03534 -0.01310 3.09625 3.12302 -0.05082 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00009 -0.00001 0.00000 0.00000 -0.00006 0.00008 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00010 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00020 0.00005 0.00002 0.00005 0.00002 0.00002 0.00003 0.00003 0.00004 -0.00002 -0.00017 0.00016 0.00000 -0.00002 0.00005 0.00000 0.00002 0.00015 0.00000 0.00000 -0.00001 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0.00023 0.00013 -0.00026 0.00003 0.00042 -0.00015 -0.00010 0.00002 0.00000 0.00008 0.00020 0.00018 0.00009 0.00021 0.00018 -0.00029 -0.00045 -0.00055 -0.00071 -0.00064 -0.00080 0.00041 0.00039 0.00044 0.00023 0.00021 0.00027 0.00021 0.00019 0.00025 0.00013 0.00020 -0.00013 -0.00006 0.00013 -0.00011 0.00032 0.00007 -0.00002 -0.00014 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00009 -0.00001 0.00004 0.00000 -0.00012 0.00010 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00009 -0.00010 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00004 0.00002 -0.00002 -0.00002 -0.00012 0.00002 0.00005 -0.00009 0.00003 -0.00004 0.00012 -0.00006 -0.00001 -0.00008 0.00005 -0.00013 0.00002 0.00008 -0.00004 0.00007 -0.00005 0.00000 0.00000 0.00002 -0.00005 0.00001 -0.00005 -0.00004 0.00013 -0.00001 0.00002 -0.00002 -0.00004 0.00006 -0.00002 0.00000 -0.00003 -0.00002 0.00005 -0.00001 -0.00006 0.00008 -0.00004 0.00004 -0.00001 0.00005 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-0.00063 0.00001 0.00003 -0.00018 0.00042 -0.00001 -0.00010 -0.00001 0.00002 0.00014 0.00023 0.00026 0.00017 0.00025 0.00029 -0.00075 -0.00123 -0.00100 -0.00149 -0.00111 -0.00160 0.00056 0.00046 0.00055 0.00046 0.00036 0.00045 0.00030 0.00020 0.00029 0.00050 0.00029 -0.00001 -0.00022 -0.00024 -0.00006 0.00012 0.00030 3.43668 3.55703 2.80393 1.86892 2.64509 1.88038 2.35414 2.37848 2.74562 2.62790 1.93115 2.69749 2.65867 1.93083 2.65050 2.64857 1.92540 2.56033 2.59157 2.66809 2.53277 2.57228 2.57345 2.92968 2.90804 2.09090 2.89874 2.09226 2.08509 2.09062 2.08815 2.67804 2.72119 2.05676 2.07669 2.08179 2.07706 1.75313 1.91403 1.91190 2.11840 2.02800 2.13679 2.18512 2.04170 2.05473 1.85823 2.22772 2.19428 2.07350 1.82596 1.98257 1.94143 1.92226 1.87821 1.93693 1.90073 1.88222 1.80092 1.95338 1.91550 1.96847 1.88689 1.93341 1.93440 1.93265 1.93203 1.89541 1.88874 1.87896 2.14371 1.92586 2.21330 2.15961 2.17401 1.94894 2.38302 1.83634 2.06381 2.08101 2.13231 2.06912 2.21180 1.92203 2.14885 1.98212 2.12684 2.17422 2.05370 2.00342 2.22606 1.91219 1.83841 1.92074 1.94230 1.91276 1.93627 -0.05305 3.09146 -0.85386 -2.94467 1.25039 3.11269 0.99149 -1.16257 0.00560 3.12178 -2.24544 1.88268 -0.16480 0.89437 -1.26070 2.97501 0.19624 -2.90875 -2.94345 0.23474 0.43529 -2.74325 -2.64328 0.46136 0.51992 -2.66346 -2.68512 0.41469 -3.12738 0.00766 0.09380 -3.05434 0.00064 -3.13860 3.06460 -0.07463 3.12043 0.01910 3.07477 -0.07016 -3.09454 0.01355 -0.00877 3.13039 3.11188 0.00785 -3.09027 0.05458 -0.98007 1.13090 -3.00845 1.16660 -3.00561 -0.86178 -3.04721 -0.93624 1.20759 3.13291 -0.03536 0.97523 -2.19304 -1.10529 2.00963 1.02498 -1.07975 3.12090 -0.99665 -3.10138 1.09927 -3.11428 1.06417 -1.01836 0.06945 -3.11365 -3.06496 0.03512 -0.01334 3.09619 3.12314 -0.05052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000017 0.009513 0.002281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.648137e-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 R37 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 17 17 20 22 22 22 21 22 13 30 15 33 15 16 12 16 25 16 18 29 17 20 31 18 21 19 20 19 21 13 15 23 14 24 26 27 28 18 19 32 34 35 36 1.8186 1.8825 1.4837 0.989 1.3997 0.995 1.2457 1.2586 1.4529 1.3906 1.0219 1.4276 1.4068 1.0218 1.4026 1.4015 1.0189 1.3549 1.3713 1.4119 1.3403 1.3612 1.3619 1.5505 1.5389 1.1064 1.5339 1.1072 1.1034 1.1063 1.105 1.4172 1.44 1.0884 1.0989 1.1016 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 21 13 15 12 12 16 16 16 18 17 17 20 18 19 19 6 6 6 13 13 15 2 2 2 12 12 14 13 13 13 26 26 27 3 3 4 5 5 6 8 8 18 7 7 9 10 10 11 8 8 10 1 1 9 1 1 1 34 34 35 1 2 3 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 30 33 16 25 25 18 29 29 20 31 31 21 20 21 13 15 23 15 23 23 12 14 24 14 24 24 26 27 28 27 28 28 4 12 12 6 7 7 18 19 19 9 17 17 11 17 17 10 32 32 9 11 11 34 35 36 35 36 36 100.4407 109.6731 109.5478 121.3821 116.1927 122.4251 125.2093 116.9652 117.7297 106.4692 127.6453 125.719 118.8156 104.6216 113.5882 111.2323 110.1365 107.6283 110.9639 108.9022 107.8496 103.1825 111.9181 109.7607 112.7836 108.1025 110.7804 110.8288 110.7327 110.7012 108.5967 108.2172 107.6586 122.8308 110.3433 126.8083 123.7428 124.5632 111.6582 136.5399 105.2134 118.2457 119.2308 122.1822 118.5454 126.7221 110.123 123.1257 113.5671 121.8601 124.5726 117.6696 114.792 127.5381 109.5612 105.3342 110.0341 111.2931 109.5943 110.9452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 21 21 21 30 30 30 33 33 16 16 16 25 25 25 12 12 25 25 18 18 29 29 16 16 29 29 20 20 31 31 17 17 31 31 21 21 18 18 20 20 19 19 21 21 19 19 6 6 6 15 15 15 23 23 23 6 6 13 13 23 23 2 2 2 12 12 12 24 24 24 8 8 19 19 8 8 18 1 1 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 21 21 22 22 22 13 13 13 15 15 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 18 18 21 21 19 19 20 20 19 19 21 21 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 9 11 34 35 36 12 14 24 4 12 13 15 23 13 15 23 5 7 5 7 5 6 5 6 9 17 9 17 18 19 18 19 10 32 10 32 7 17 1 11 11 17 8 32 10 17 1 9 2 14 24 2 14 24 2 14 24 3 4 3 4 3 4 26 27 28 26 27 28 26 27 28 7 9 7 9 10 11 10 -3.0511 177.1377 -48.8101 -168.6144 71.7464 178.4473 56.916 -66.5133 0.3026 178.873 -128.6831 107.8619 -9.4655 51.2184 -72.2366 170.436 11.2493 -166.66 -168.646 13.4447 25.0127 -157.0984 -151.3353 26.5537 29.6402 -152.7415 -154.0372 23.5812 -179.1515 0.4464 5.3647 -175.0374 0.008 -179.8215 175.6038 -4.2257 178.797 1.0916 176.1917 -4.0244 -177.3232 0.7463 -0.4663 179.3578 178.2957 0.4603 -177.0835 3.1273 -56.1481 64.7965 -172.3729 66.8333 -172.2221 -49.3915 -174.602 -53.6573 69.1733 179.5452 -1.9552 55.9339 -125.5665 -63.2648 115.2348 58.695 -61.8912 178.7831 -57.1303 -177.7165 62.9578 -178.4525 60.9613 -58.3645 3.9506 -178.4154 -175.609 2.0251 -0.7503 177.402 178.9357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 312.22049999999984 AuxInfo=1/0/N:14,22,20,13,12,17,19,18,15,16,21,8,10,6,7,11,9,2,3,4,5,1/CRV:3.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.2,17.2,20.1,21.1/rA:36SOOO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s6;s2s12;s13;s3s4s12;s5s6s7;s8;s7s9s17;s10s11s17;s8s10;s1s9s11;s1;s12;s13;s6;s14;s14;s14;s7;s2;s8;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.733300 0.000000 8.406892 3.882490 0.000000 8.273133 3.109977 2.269268 0.000000 4.847862 5.102365 3.874728 3.954244 0.000000 6.788605 2.945277 3.494763 2.773192 2.312096 0.000000 5.051717 5.028529 5.351199 4.396206 2.347538 2.297759 0.000000 5.733519 7.209355 8.271427 6.867440 5.317336 5.091834 3.070623 0.000000 2.666120 7.230729 6.569108 6.064149 2.850388 4.309709 2.389851 3.677633 0.000000 5.094263 9.326139 9.904529 8.665972 6.552960 6.943166 4.692009 2.229019 4.081731 0.000000 2.665362 9.250420 8.931482 8.160284 5.283410 6.455530 4.223023 3.484312 2.439554 2.431075 0.000000 7.686036 2.430136 2.385799 2.438054 2.864269 1.441330 3.673754 6.533104 5.415556 8.355824 7.703685 0.000000 9.036205 1.426966 3.250128 3.260712 4.277416 2.479430 4.717355 7.278100 6.682224 9.259986 8.867308 1.531956 0.000000 9.106769 2.400696 4.574867 4.635736 4.651764 2.999955 4.846664 7.164109 6.768759 9.114578 8.820899 2.545254 1.524075 0.000000 8.051226 2.894202 1.359012 1.224287 3.396201 2.381662 4.336899 7.129014 5.910740 8.896232 8.185543 1.517711 2.515659 3.883790 0.000000 5.388128 4.345355 4.077402 3.556290 1.228565 1.400610 1.397762 4.467471 2.947753 6.019521 5.204144 2.499863 3.760950 4.085233 3.205073 0.000000 4.406530 7.217189 7.668053 6.536083 4.358432 4.691739 2.419369 1.365839 2.340346 2.276313 2.407375 6.090509 7.053953 7.001485 6.666505 3.746371 0.000000 3.916438 6.442547 6.460722 5.582837 3.001102 3.672336 1.414397 2.530421 1.342114 3.561756 2.808658 4.985564 6.094778 6.139910 5.563192 2.526001 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7.567702 2.377954 2.413477 2.493430 2.861590 1.452907 3.694895 6.711429 5.321381 8.486724 7.667468 0.000000 8.188701 1.483739 2.889165 3.582783 4.023684 2.479208 4.741340 7.822211 6.148694 9.519989 8.548584 1.550458 0.000000 7.390742 2.500727 4.267231 4.935149 4.032940 3.055387 4.906793 8.059786 5.740017 9.465373 8.152118 2.568839 1.533947 0.000000 8.798264 2.910210 1.399676 1.245740 3.864872 2.453268 4.449563 7.074931 6.399407 9.067931 8.596286 1.538884 2.545465 3.918643 0.000000 5.436691 4.096915 4.631841 3.667711 1.258573 1.390584 1.427608 4.540055 2.953292 6.090645 5.213877 2.479692 3.625228 3.821439 3.446145 0.000000 4.510691 7.233247 8.114617 6.458496 4.265796 4.802234 2.472049 1.402609 2.383077 2.337961 2.463510 6.150863 7.195534 7.209707 6.788648 3.767609 0.000000 4.006115 6.135806 7.070570 5.684401 2.992441 3.647101 1.406769 2.619403 1.354866 3.656099 2.857269 4.958916 5.946765 5.861377 5.795280 2.516528 1.417167 0.000000 3.939575 8.484135 9.433581 7.865736 5.243962 6.073749 3.761572 2.258546 2.747555 1.411889 1.361194 7.399931 8.384774 8.217982 8.138003 4.949340 1.440025 2.452269 0.000000 6.114384 9.031222 9.822955 7.883595 6.374847 6.735180 4.494026 1.401542 4.534676 1.340271 3.503401 8.083631 9.176798 9.329649 8.468507 5.837601 2.246386 3.657554 2.178331 0.000000 1.818580 7.876266 8.896901 7.833730 4.242083 5.533094 3.633885 4.054869 1.371304 3.636904 1.361936 6.681608 7.482993 6.970940 7.750328 4.307773 2.693475 2.346733 2.278464 4.409993 0.000000 1.882475 7.641991 8.581255 8.267603 4.124866 5.721487 4.854375 6.583167 2.869217 6.478082 4.121364 6.400080 6.855763 5.910099 7.753653 4.684764 5.185923 4.192841 5.106774 7.176659 2.844594 0.000000 7.193799 3.353194 2.679430 3.144378 2.373752 2.075766 3.918836 6.956475 5.176644 8.571316 7.547424 1.106436 2.177061 2.757867 2.153177 2.522386 6.265973 5.009816 7.415809 8.282580 6.481539 5.908148 0.000000 9.082943 2.130276 2.444916 3.836856 4.746431 3.409724 5.712182 8.774819 7.118473 10.514383 9.537306 2.167138 1.107160 2.187209 2.679954 4.514943 8.179487 6.931970 9.382019 10.144377 8.448007 7.654890 2.548619 0.000000 7.041628 2.407617 4.099819 2.963461 3.250641 1.021932 2.521220 5.286632 4.510010 7.136426 6.626080 2.113295 2.710710 3.341760 2.836039 2.121798 4.862680 3.852095 6.168014 6.647962 5.845876 6.272437 2.978789 3.699063 0.000000 6.529402 2.762997 4.913649 5.104139 3.661788 2.730265 4.182202 7.258914 4.857524 8.554223 7.215115 2.809089 2.184967 1.103378 4.269781 3.302172 6.354563 5.020157 7.302159 8.477827 6.058709 5.176876 3.062650 3.106030 2.912645 0.000000 8.130390 2.787625 4.909363 5.745214 5.125010 4.036550 5.868701 8.965439 6.631489 10.337716 8.993834 3.528505 2.185957 1.106301 4.725249 4.873516 8.121965 6.794453 9.095428 10.217108 7.810485 6.618043 3.790450 2.545041 4.147518 1.794408 0.000000 7.154387 3.456980 4.400824 5.321889 3.831167 3.494919 5.204174 8.386785 5.755153 9.675410 8.184046 2.853736 2.184578 1.105003 4.216130 3.974666 7.440888 6.042543 8.371048 9.628130 6.927781 5.520070 2.592958 2.527390 4.034214 1.789076 1.785102 0.000000 5.988763 4.723081 5.758460 4.023576 3.216448 2.484740 1.021756 2.969746 3.257249 4.907646 4.828083 3.877400 4.888880 5.270382 4.374221 2.098789 2.687369 2.088208 4.088238 4.342940 4.405265 5.825004 4.335189 5.853835 2.321061 4.583532 6.168828 5.728298 0.000000 9.312788 0.988982 4.160000 4.481267 5.678801 3.659774 5.684222 8.474782 7.218040 10.229052 9.467552 3.266009 2.041463 2.674732 3.808325 4.955554 8.000510 6.895085 9.202092 9.798577 8.513369 8.123748 4.145895 2.445403 3.266292 3.017092 2.547357 3.693887 5.550345 0.000000 6.679867 7.293065 7.908616 5.840271 5.218285 5.095003 3.186716 1.018875 4.349053 3.260700 4.526704 6.379971 7.530257 7.955443 6.545477 4.456428 2.179703 3.059310 3.254042 2.160968 4.866603 7.204835 6.721615 8.435408 4.942684 7.238391 8.861972 8.343462 2.697887 8.117941 0.000000 7.170064 9.732620 10.455145 8.399109 7.299484 7.524181 5.373943 2.181580 5.611252 2.153240 4.525095 8.853646 9.967957 10.219657 9.100486 6.715989 3.284035 4.673154 3.236357 1.088390 5.489294 8.263405 9.107017 10.915188 7.373995 9.391042 11.099180 10.560480 5.083810 10.503408 2.573519 0.000000 10.591410 4.174067 0.995037 2.410473 5.550652 4.414074 6.365659 8.810476 8.278616 10.855525 10.455712 3.287649 3.808048 5.233757 1.970072 5.339929 8.626150 7.686616 9.979482 10.186583 9.610245 9.451005 3.579970 3.336407 4.749200 5.858472 5.835854 5.394358 6.256523 4.834088 8.195013 10.738201 0.000000 2.477219 7.167275 7.737450 7.446264 3.205971 5.064939 4.297559 6.230853 2.604362 6.393209 4.218366 5.660644 6.285677 5.506922 6.936844 3.953824 4.879890 3.787462 5.011909 6.948134 2.913398 1.098927 5.074074 7.035049 5.740096 4.876999 6.339774 5.047840 5.310785 7.741493 6.756596 8.021389 8.576470 0.000000 2.419527 8.427790 9.260535 9.141581 4.960683 6.636408 5.920711 7.629320 3.952458 7.387377 4.965802 7.172157 7.540402 6.489280 8.544949 5.644350 6.233496 5.276706 6.053838 8.161640 3.784115 1.101627 6.584280 8.254483 7.231916 5.853990 7.117451 5.968467 6.902064 8.856259 8.269079 9.243297 10.148986 1.816716 0.000000 2.483843 6.973493 8.311382 8.022677 4.144497 5.325298 4.655448 6.624719 2.909308 6.687296 4.426929 6.032849 6.290682 5.233621 7.467547 4.479287 5.245169 4.154450 5.301590 7.304697 3.131889 1.099137 5.678976 7.140742 5.759420 4.415884 5.844020 4.972148 5.557820 7.367534 7.194421 8.389081 9.216402 1.796074 1.813112 0.000000 0.3944443 0.1282013 0.1043496 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= 243 243 244 244 244 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 11169 LenP2D= 34667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.51D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 241 243 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1453.15045226897 -1453.23071964045 -0.080267371484 -1453.31821208600 -0.087492445551 -1452.70815204663 0.610060039368 -1453.60250759505 -0.894355548417 -1453.63187786192 -0.029370266865 -1453.63685252134 -0.004974659430 -1453.63880469294 -0.001952171591 -1453.63885812271 -0.000053429771 -1453.63887955955 -0.000021436841 -1453.63888291544 -0.000003355894 -1453.63909052078 -0.000207605339 -1453.63908992315 0.000000597636 -1453.63909087047 -0.000000947324 -1453.63909099686 -0.000000126387 -1453.63909101650 -0.000000019639 -1453.63909101784 -0.000000001349 -1453.63909101787 -0.000000000027 -1453.63909101789 -0.000000000022 -1453.63909102 19 1.449623242304e+03 -7.259829448938e+03 2.434296781249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.57074368e+00 -2.80890742e+00 -1.50972829e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 8 7 7 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 1 1 0.025817425 0.011874758 0.026785392 0.012849576 -0.009807578 -0.030425999 -0.014102376 0.018887710 0.018909547 0.008053406 -0.013742370 -0.033384524 0.000689635 0.036593909 0.010002962 0.013178998 -0.017428577 0.007606120 0.022385299 -0.008187796 -0.002268994 -0.028847769 -0.023867191 -0.004964634 -0.008899877 0.000387665 -0.000356332 0.034513515 -0.005883547 -0.002048029 0.006545089 0.003972672 0.000980460 0.005130434 0.003752734 -0.002450926 -0.003454501 0.006278776 0.020304774 0.002353959 0.002117335 0.006099280 -0.000211243 -0.000400717 0.010507579 -0.021351198 -0.017850709 -0.005064597 -0.007626496 -0.014269551 -0.003187683 -0.043691451 0.019569841 0.003845804 0.025314980 0.025545599 0.008758285 0.005862337 -0.024066867 -0.006272313 0.008907516 0.008264460 -0.002887756 -0.016439921 0.005411127 -0.015943815 -0.002565424 0.003251855 0.003161075 -0.003763970 0.012737655 0.004600596 -0.007728378 -0.004098926 -0.004593584 0.006158890 -0.000807132 -0.001325017 -0.006812802 -0.002329849 0.003349716 0.001590735 0.003001420 0.006189010 -0.000184301 -0.003132399 -0.000861535 -0.010143396 -0.011743154 0.000692403 -0.003500345 -0.006040174 -0.001759616 0.002444231 -0.004575305 -0.001353926 -0.002222324 0.003989907 -0.010636354 0.002092146 -0.000699173 -0.005559458 0.003568741 0.003952578 0.003816598 -0.005911138 -0.000658986 -0.000264508 0.043691451 0.012971815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1453.68273771024 -1453.68275336829 -0.000015658049 -1453.68275308858 0.000000279710 -1453.68275350813 -0.000000419552 -1453.68275355189 -0.000000043765 -1453.68275355950 -0.000000007606 -1453.68275356005 -0.000000000546 -1453.68275356020 -0.000000000156 -1453.68275356015 0.000000000054 -1453.68275356 9 1.448050866702e+03 -7.227344689939e+03 2.419187895338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.082658 -18.828839 -18.787108 -18.785474 -18.748647 -14.084039 -14.059175 -14.042432 -14.008925 -14.008134 -14.003040 -10.054792 -10.048690 -10.013525 -9.989322 -9.987607 -9.982906 -9.977148 -9.974916 -9.968869 -9.908287 -9.904354 -7.683731 -5.707087 -5.701484 -5.693277 -1.035392 -0.981055 -0.965051 -0.956094 -0.954139 -0.918020 -0.884501 -0.866587 -0.833188 -0.806480 -0.745230 -0.730528 -0.696980 -0.678587 -0.635328 -0.618384 -0.597924 -0.588682 -0.571807 -0.565197 -0.559528 -0.546083 -0.525420 -0.491197 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0.41808 0.27801 0.33002 1.13252 0.85918 0.97516 0.85449 1.28845 1.02881 1.06369 0.43096 0.22388 0.38185 1.15908 0.83123 0.81702 0.71402 0.94087 1.02120 1.17110 0.10331 0.20997 0.44675 1.15910 0.83117 0.81850 0.73738 0.95629 0.97502 1.19970 0.15714 0.16105 0.49637 1.15916 0.83111 0.83058 0.72511 0.99284 1.03832 1.08417 0.14554 0.24949 0.34371 1.15965 0.83038 0.87925 0.72950 1.04377 0.99050 0.92305 0.04198 0.11890 0.22911 1.15988 0.83020 0.89795 0.76610 1.12852 0.88465 0.87890 0.27414 0.03773 0.16584 1.15974 0.83032 0.88956 0.73611 1.12054 0.91615 0.89490 0.19003 -0.01454 0.16782 1.17428 0.81404 0.73225 0.59877 0.80988 0.94117 0.87688 -0.01165 0.15486 0.03124 1.17449 0.81409 0.74501 0.56773 0.94175 0.71311 0.87331 0.17932 0.00228 0.06807 1.17422 0.81433 0.72544 0.69010 0.92494 0.91343 0.88268 0.19412 0.21070 0.16412 1.17470 0.81387 0.81177 0.23199 0.77967 0.78935 0.84404 0.10202 0.12231 0.15165 1.17448 0.81437 0.79137 0.13610 0.84698 0.85797 0.78438 0.11443 0.05970 0.14305 1.17418 0.81408 0.74798 0.34006 0.94779 0.83664 0.85456 0.02029 0.07145 0.14223 1.17433 0.81414 0.77132 0.21098 0.85310 0.87897 0.83939 -0.02785 0.09044 0.13280 1.17434 0.81405 0.77308 0.36639 0.87190 0.86668 0.84176 0.21502 0.02991 0.13892 1.17444 0.81415 0.78155 0.43492 0.79168 0.91169 0.85577 0.11040 0.16422 0.18713 1.17441 0.81423 0.76696 0.56032 0.85937 0.86646 0.82226 0.27265 0.11345 0.19415 1.17429 0.81432 0.72721 0.81559 0.80810 0.91866 0.96423 0.13785 0.21275 0.25642 0.49986 0.20581 0.51369 0.24332 0.48515 0.18749 0.50639 0.24802 0.50913 0.28001 0.50654 0.26218 0.49471 0.20140 0.48637 0.15820 0.48892 0.19858 0.51051 0.22310 0.47102 0.14136 0.50211 0.19433 0.50672 0.25631 0.50754 0.22798 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 35 36 S O O O O N N 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 H H 0.261436 -0.480166 -0.422644 -0.218288 -0.239004 -0.414553 -0.491704 -0.400023 0.053913 -0.023916 0.109385 -0.121713 -0.079137 -0.694092 0.178631 0.277174 0.050736 0.262391 -0.092051 -0.225957 -0.444268 -0.829405 0.294338 0.242986 0.327367 0.245591 0.210862 0.231279 0.303887 0.355436 0.312496 0.266385 0.387620 0.303553 0.236970 0.264485 0.00000 -3.79476340e+00 -1.73705835e+00 9.14801443e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.6453 -4.4152 0.2325 10.6104 -151.6220 -122.7806 -125.0737 -10.6267 -14.3721 9.2834 -18.4632 10.3782 8.0851 -10.6267 -14.3721 9.2834 -487.3932 -13.9155 12.8219 15.9726 -2.2879 -7.0850 -61.3508 -9.8728 -5.1583 33.9117 -9705.3816 -1824.7573 -1418.3773 41.3499 -109.7630 -186.6730 -412.6364 -185.3631 -560.5959 -1929.5292 -1479.6132 -501.2807 -195.1191 -184.8443 -74.5102 0 -1453.6827536 6.892E-9 3.246E-5 -13.7269733,7.7159268,6.0110465,-7.9006945,-10.6852687,6.9019479 C01 [X(C11H14N6O4S1)] -3.7947634 -1.7370583 0.0914801 @ -0.000014704 0.000006315 -0.000020971 -0.000024415 -0.000019828 -0.000009846 0.000012057 0.000017936 -0.000009383 0.000009542 0.000009012 -0.000032220 -0.000001095 0.000085819 -0.000011831 -0.000010718 0.000026529 -0.000007537 -0.000125484 -0.000007966 -0.000048050 0.000002315 0.000002623 0.000020617 -0.000029249 -0.000017427 0.000007927 -0.000001397 -0.000008240 0.000017412 -0.000086793 0.000062163 0.000041330 -0.000024610 0.000006033 0.000017916 0.000047604 0.000024176 -0.000053535 -0.000002636 -0.000004468 0.000012215 -0.000014297 -0.000026477 0.000059783 0.000063553 -0.000126123 0.000027418 0.000007972 -0.000022675 -0.000000163 0.000089748 0.000073075 0.000005177 -0.000000823 0.000006062 -0.000030749 0.000005190 0.000019956 -0.000027016 0.000071256 -0.000079266 -0.000027559 0.000039552 -0.000010986 0.000049224 0.000010506 -0.000005019 0.000005596 -0.000014788 -0.000009584 0.000008716 0.000000262 -0.000005186 -0.000013190 0.000000475 0.000002946 -0.000003567 -0.000001720 0.000000793 -0.000003025 -0.000001458 -0.000003067 -0.000000203 0.000003064 -0.000002578 0.000046834 0.000012830 0.000007816 0.000007303 -0.000004652 0.000011473 -0.000002078 -0.000004554 -0.000002284 0.000003027 -0.000006185 -0.000003363 0.000000181 0.000004108 -0.000004198 -0.000013216 -0.000001071 -0.000012450 -0.000008635 -0.000009387 0.000008459 -0.000007899 312.22049999999984 AuxInfo=1/0/N:14,22,20,13,12,17,19,18,15,16,21,8,10,6,7,11,9,2,3,4,5,1/CRV:3.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.2,17.2,20.1,21.1/rA:36SOOO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s6;s2s12;s13;s3s4s12;s5s6s7;s8;s7s9s17;s10s11s17;s8s10;s1s9s11;s1;s12;s13;s6;s14;s14;s14;s7;s2;s8;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000125551 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H14N6O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.22049999999984 0 1 AuxInfo=1/0/N:14,22,20,13,12,17,19,18,15,16,21,8,10,6,7,11,9,2,3,4,5,1/CRV:3.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.2,17.2,20.1,21.1/rA:36SOOO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s6;s2s12;s13;s3s4s12;s5s6s7;s8;s7s9s17;s10s11s17;s8s10;s1s9s11;s1;s12;s13;s6;s14;s14;s14;s7;s2;s8;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10650.inp" -scrdir="/scratch/" chk=000125551-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 000125551 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 32 16 16 16 16 14 14 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 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| 0.000199 0.000049 0.088985 0.028661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.100588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.4230931058 256 596 256 85 85 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 36 36 36 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 0 0 312.22049999999984 AuxInfo=1/0/N:14,22,20,13,12,17,19,18,15,16,21,8,10,6,7,11,9,2,3,4,5,1/CRV:3.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.2,17.2,20.1,21.1/rA:36SOOO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s6;s2s12;s13;s3s4s12;s5s6s7;s8;s7s9s17;s10s11s17;s8s10;s1s9s11;s1;s12;s13;s6;s14;s14;s14;s7;s2;s8;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.774833 0.000000 9.794271 3.473161 0.000000 9.084646 3.558396 2.324138 0.000000 5.074327 4.854425 4.807078 4.274363 0.000000 6.622880 2.752022 3.679985 2.809746 2.337098 0.000000 5.114801 4.862143 5.764011 4.331609 2.379227 2.331768 0.000000 5.865249 7.679034 8.436497 6.504449 5.185040 5.370646 3.193372 0.000000 2.739314 6.544028 7.555784 6.519631 3.012228 4.162913 2.382469 3.761101 0.000000 5.167708 9.498768 10.397412 8.635838 6.462883 7.135770 4.808245 2.294067 4.145897 0.000000 2.690589 8.805379 9.816929 8.507442 5.279927 6.422153 4.262634 3.567412 2.451774 2.478823 0.000000 7.567702 2.377954 2.413478 2.493430 2.861590 1.452907 3.694894 6.711429 5.321381 8.486724 7.667468 0.000000 8.188702 1.483739 2.889165 3.582783 4.023684 2.479208 4.741340 7.822211 6.148694 9.519990 8.548584 1.550458 0.000000 7.390742 2.500727 4.267231 4.935148 4.032939 3.055387 4.906792 8.059786 5.740016 9.465373 8.152118 2.568838 1.533948 0.000000 8.798264 2.910211 1.399676 1.245739 3.864873 2.453268 4.449563 7.074931 6.399407 9.067931 8.596287 1.538885 2.545465 3.918643 0.000000 5.436691 4.096914 4.631841 3.667712 1.258574 1.390583 1.427608 4.540055 2.953292 6.090646 5.213878 2.479691 3.625227 3.821439 3.446145 0.000000 4.510691 7.233247 8.114617 6.458497 4.265796 4.802234 2.472049 1.402609 2.383077 2.337961 2.463510 6.150862 7.195534 7.209706 6.788648 3.767609 0.000000 4.006115 6.135806 7.070571 5.684401 2.992442 3.647101 1.406770 2.619403 1.354866 3.656098 2.857269 4.958916 5.946765 5.861377 5.795280 2.516529 1.417166 0.000000 3.939575 8.484134 9.433582 7.865736 5.243962 6.073748 3.761573 2.258546 2.747555 1.411889 1.361194 7.399930 8.384774 8.217982 8.138003 4.949340 1.440025 2.452268 0.000000 6.114385 9.031221 9.822955 7.883595 6.374847 6.735179 4.494026 1.401542 4.534677 1.340272 3.503402 8.083630 9.176797 9.329649 8.468506 5.837601 2.246386 3.657554 2.178331 0.000000 1.818581 7.876265 8.896901 7.833730 4.242082 5.533093 3.633885 4.054870 1.371305 3.636904 1.361937 6.681607 7.482993 6.970939 7.750327 4.307773 2.693475 2.346733 2.278464 4.409994 0.000000 1.882475 7.641991 8.581255 8.267603 4.124865 5.721487 4.854375 6.583168 2.869217 6.478083 4.121365 6.400079 6.855763 5.910098 7.753653 4.684764 5.185923 4.192841 5.106775 7.176659 2.844594 0.000000 7.193799 3.353193 2.679430 3.144378 2.373753 2.075766 3.918837 6.956476 5.176644 8.571317 7.547425 1.106437 2.177061 2.757867 2.153177 2.522386 6.265973 5.009817 7.415810 8.282581 6.481539 5.908148 0.000000 9.082943 2.130276 2.444916 3.836856 4.746431 3.409725 5.712181 8.774819 7.118473 10.514383 9.537307 2.167138 1.107159 2.187209 2.679954 4.514943 8.179487 6.931970 9.382019 10.144376 8.448006 7.654889 2.548619 0.000000 7.041629 2.407616 4.099819 2.963461 3.250642 1.021932 2.521220 5.286632 4.510010 7.136427 6.626081 2.113294 2.710710 3.341760 2.836039 2.121798 4.862681 3.852096 6.168014 6.647962 5.845876 6.272438 2.978790 3.699063 0.000000 6.529402 2.762996 4.913649 5.104139 3.661788 2.730265 4.182201 7.258914 4.857524 8.554222 7.215115 2.809089 2.184967 1.103378 4.269781 3.302172 6.354562 5.020157 7.302158 8.477826 6.058709 5.176875 3.062650 3.106030 2.912645 0.000000 8.130390 2.787625 4.909363 5.745214 5.125010 4.036550 5.868701 8.965438 6.631488 10.337716 8.993834 3.528505 2.185957 1.106301 4.725249 4.873515 8.121965 6.794453 9.095427 10.217108 7.810484 6.618043 3.790450 2.545041 4.147518 1.794408 0.000000 7.154386 3.456981 4.400824 5.321890 3.831167 3.494920 5.204173 8.386785 5.755152 9.675410 8.184047 2.853736 2.184579 1.105004 4.216130 3.974665 7.440888 6.042544 8.371047 9.628129 6.927781 5.520069 2.592959 2.527391 4.034215 1.789076 1.785102 0.000000 5.988763 4.723081 5.758461 4.023577 3.216448 2.484740 1.021755 2.969745 3.257248 4.907646 4.828083 3.877399 4.888880 5.270381 4.374221 2.098789 2.687369 2.088207 4.088238 4.342939 4.405264 5.825004 4.335190 5.853835 2.321061 4.583531 6.168828 5.728298 0.000000 9.312788 0.988982 4.159999 4.481266 5.678801 3.659774 5.684221 8.474781 7.218039 10.229052 9.467552 3.266009 2.041462 2.674732 3.808325 4.955553 8.000510 6.895085 9.202091 9.798577 8.513369 8.123747 4.145894 2.445402 3.266292 3.017092 2.547357 3.693887 5.550345 0.000000 6.679868 7.293064 7.908617 5.840272 5.218285 5.095003 3.186716 1.018875 4.349053 3.260700 4.526704 6.379971 7.530258 7.955443 6.545477 4.456429 2.179703 3.059310 3.254042 2.160967 4.866603 7.204835 6.721615 8.435408 4.942685 7.238390 8.861972 8.343462 2.697887 8.117941 0.000000 7.170065 9.732620 10.455146 8.399109 7.299484 7.524181 5.373944 2.181580 5.611253 2.153240 4.525095 8.853646 9.967958 10.219657 9.100486 6.715990 3.284035 4.673154 3.236357 1.088390 5.489295 8.263406 9.107017 10.915188 7.373995 9.391041 11.099180 10.560480 5.083810 10.503409 2.573519 0.000000 10.591410 4.174067 0.995037 2.410473 5.550652 4.414074 6.365659 8.810476 8.278616 10.855526 10.455713 3.287650 3.808048 5.233757 1.970072 5.339929 8.626150 7.686616 9.979482 10.186583 9.610245 9.451005 3.579970 3.336407 4.749200 5.858471 5.835853 5.394359 6.256524 4.834088 8.195013 10.738201 0.000000 2.477220 7.167275 7.737449 7.446264 3.205970 5.064939 4.297559 6.230853 2.604362 6.393209 4.218367 5.660643 6.285676 5.506922 6.936843 3.953823 4.879890 3.787462 5.011909 6.948134 2.913397 1.098928 5.074073 7.035049 5.740096 4.876999 6.339773 5.047839 5.310785 7.741493 6.756596 8.021389 8.576470 0.000000 2.419527 8.427790 9.260535 9.141581 4.960682 6.636407 5.920711 7.629320 3.952458 7.387377 4.965803 7.172157 7.540403 6.489280 8.544949 5.644349 6.233495 5.276706 6.053838 8.161640 3.784114 1.101627 6.584280 8.254483 7.231916 5.853991 7.117451 5.968467 6.902064 8.856259 8.269079 9.243297 10.148986 1.816717 0.000000 2.483842 6.973493 8.311382 8.022677 4.144496 5.325298 4.655448 6.624719 2.909307 6.687296 4.426929 6.032849 6.290683 5.233621 7.467547 4.479287 5.245169 4.154451 5.301589 7.304697 3.131889 1.099136 5.678977 7.140742 5.759420 4.415884 5.844020 4.972148 5.557820 7.367534 7.194421 8.389081 9.216402 1.796074 1.813112 0.000000 C11H14N6O4S 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 0 0 312.22049999999984 AuxInfo=1/0/N:14,22,20,13,12,17,19,18,15,16,21,8,10,6,7,11,9,2,3,4,5,1/CRV:3.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.2,17.2,20.1,21.1/rA:36SOOO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s6;s2s12;s13;s3s4s12;s5s6s7;s8;s7s9s17;s10s11s17;s8s10;s1s9s11;s1;s12;s13;s6;s14;s14;s14;s7;s2;s8;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3944443 0.1282013 0.1043496 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= 13530 NPrTT= 69138 LenC2= 11169 LenP2D= 34667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.51D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 244 244 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1453.20577679544 -1452.90185474650 0.303922048943 -1453.50558542160 -0.603730675108 -1453.54237923553 -0.036793813932 -1453.67004515027 -0.127665914732 -1453.68138108666 -0.011335936393 -1453.68257108093 -0.001189994274 -1453.68278305810 -0.000211977171 -1453.68281466824 -0.000031610141 -1453.68281840651 -0.000003738265 -1453.68277591819 0.000042488319 -1453.68277592112 -0.000000002926 -1453.68277604060 -0.000000119483 -1453.68277630985 -0.000000269246 -1453.68277634852 -0.000000038676 -1453.68277634973 -0.000000001207 -1453.68277634989 -0.000000000163 -1453.68277634985 0.000000000041 -1453.68277634993 -0.000000000083 -1453.68277635 19 1.448050701759e+03 -7.227344232310e+03 2.419187661096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587895. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 4.93D+02 1.18D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 3.11D+02 3.26D+00. 108 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.37D+00 1.15D-01. 108 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 2.20D-03 3.70D-03. 90 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 3.74D-07 8.52D-05. 18 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 4.85D-11 8.53D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 8.41D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.481 -12.682 244.992 2.341 -11.774 112.522 438.357 -19.749 473.690 2.757 -49.882 194.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3056.300S Sun Jul 2 08:56:59 2017 -88.08266 -18.82884 -18.78711 -18.78548 -18.74867 -14.08404 -14.05918 -14.04244 -14.00892 -14.00814 -14.00304 -10.05480 -10.04870 -10.01351 -9.98932 -9.98761 -9.98291 -9.97715 -9.97491 -9.96886 -9.90828 -9.90435 -7.68374 -5.70709 -5.70149 -5.69328 -1.03539 -0.98106 -0.96505 -0.95610 -0.95414 -0.91802 -0.88450 -0.86659 -0.83319 -0.80648 -0.74523 -0.73053 -0.69698 -0.67859 -0.63533 -0.61838 -0.59792 -0.58868 -0.57181 -0.56520 -0.55953 -0.54608 -0.52542 -0.49120 -0.48114 -0.47690 -0.47426 -0.44537 -0.43848 -0.42986 -0.42516 -0.42487 -0.41786 -0.39681 -0.38689 -0.38468 -0.38047 -0.37355 -0.36893 -0.35788 -0.35509 -0.35182 -0.34224 -0.34152 -0.32510 -0.30815 -0.29405 -0.28547 -0.27593 -0.25804 -0.25407 -0.25236 -0.24756 -0.23922 -0.23344 -0.23125 -0.22712 -0.20412 -0.18531 -0.08490 -0.06816 -0.04462 -0.02721 -0.00614 0.00366 0.01588 0.01784 0.02325 0.04099 0.05240 0.07520 0.08005 0.08774 0.09585 0.10068 0.10662 0.11078 0.11887 0.12393 0.12898 0.13621 0.14802 0.15185 0.16136 0.16950 0.17465 0.17807 0.18223 0.18702 0.18963 0.19398 0.20568 0.21431 0.22162 0.22571 0.23633 0.24165 0.24526 0.25325 0.26306 0.26400 0.26818 0.28008 0.28609 0.28773 0.29618 0.29678 0.30833 0.32044 0.33104 0.33293 0.34143 0.34627 0.35677 0.36275 0.36617 0.37677 0.37754 0.38104 0.38840 0.39322 0.40006 0.41084 0.43060 0.44001 0.45295 0.46238 0.46485 0.46947 0.47852 0.48806 0.49987 0.51117 0.51957 0.53980 0.54417 0.54774 0.56106 0.57572 0.58662 0.59214 0.59634 0.61105 0.61576 0.61848 0.62714 0.63811 0.64519 0.65386 0.68069 0.68901 0.70313 0.70715 0.72136 0.72466 0.73803 0.75344 0.76727 0.77557 0.78143 0.80276 0.81029 0.81837 0.82525 0.82921 0.83525 0.85479 0.85842 0.87822 0.88178 0.90703 0.92719 0.93830 0.95710 0.96605 0.98627 0.99264 1.00919 1.02703 1.03460 1.05837 1.08078 1.08170 1.09739 1.10134 1.11112 1.12185 1.13758 1.14328 1.15453 1.16343 1.20307 1.21543 1.31584 1.36138 1.37852 1.40884 1.46815 1.50144 1.52250 1.57171 1.64400 1.66982 1.71875 5.13121 5.14232 5.21215 7.44588 22.34109 22.37563 22.39722 22.43664 22.48467 22.50836 22.56216 22.56767 22.60508 22.61682 22.67718 31.44179 31.45873 31.48443 31.50925 31.53800 31.56168 41.43543 41.46470 41.51020 41.54673 191.70129 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 35 36 S O O O O N N 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 H H 0.261491 -0.480173 -0.422626 -0.218249 -0.238974 -0.414552 -0.491812 -0.399994 0.053793 -0.023922 0.109319 -0.121682 -0.079096 -0.694148 0.178523 0.277072 0.050701 0.262655 -0.092031 -0.225951 -0.444306 -0.829379 0.294359 0.242984 0.327368 0.245625 0.210861 0.231296 0.303900 0.355435 0.312485 0.266396 0.387620 0.303561 0.236962 0.264490 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 22 S O O O O N N N N N N C C C C C C C C C C C 0.261491 -0.124738 -0.035006 -0.218249 -0.238974 -0.087184 -0.187912 -0.087509 0.053793 -0.023922 0.109319 0.172677 0.163888 -0.006367 0.178523 0.277072 0.050701 0.262655 -0.092031 0.040445 -0.444306 -0.024366 0.00000 -3.83678774e+00 -1.11720529e+00 1.20714842e+00 2.49481403e+02 -1.26819057e+01 2.44991996e+02 2.34091041e+00 -1.17735024e+01 1.12521633e+02 -4.2216 -0.7732 -0.0009 0.0011 0.0015 3.0215 11.3132 21.3434 39.5395 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0759 21.2373 39.5315 42.5542 62.0816 68.0485 71.6021 78.3276 101.5404 116.4297 121.8042 130.3687 174.0938 189.8614 217.1658 222.7526 236.6616 257.5305 268.9338 274.5695 298.9960 325.9165 340.0497 354.1595 382.0364 424.5832 447.1527 463.1828 521.5621 528.9932 548.4578 557.4557 568.6849 605.6241 614.2802 630.0294 643.9857 650.3981 664.7486 678.5166 685.5273 709.3887 741.9416 784.0801 797.7060 821.9975 838.8640 874.4935 898.8262 902.4648 952.9889 960.3636 982.2776 996.6805 1009.6669 1036.3252 1061.8038 1071.0464 1084.8893 1108.3828 1122.4175 1141.9438 1180.6569 1226.5502 1237.9823 1250.1051 1269.5680 1290.8881 1304.1114 1314.9072 1325.9215 1330.6544 1348.0340 1352.4015 1362.3146 1375.4561 1393.4864 1424.0510 1434.3193 1455.0312 1464.5269 1466.4837 1470.7210 1473.1767 1523.2643 1600.1917 1661.5955 1674.4724 2985.0904 3016.1500 3019.0194 3031.4167 3076.3188 3100.5386 3141.9919 3152.2791 3233.8192 3521.5589 3539.2955 3552.2565 3586.0218 3588.6745 5.5987 5.8063 7.2646 6.7440 5.7055 5.9596 4.5363 5.2881 2.0069 2.8605 2.8240 4.4835 3.8040 4.6073 1.3168 3.7117 4.3351 1.9918 3.6399 2.3051 6.7959 3.4485 7.5216 5.3486 8.8951 3.3056 1.3546 3.5022 3.2044 6.4226 1.8464 1.6603 2.4893 2.6280 2.7584 1.8979 4.4105 7.3620 7.3509 8.3596 6.2227 5.6622 10.0144 8.2000 6.7043 3.3426 1.5361 4.2857 7.5518 8.4535 3.4605 2.8402 1.1795 1.3505 1.8912 2.6729 2.8258 2.1051 2.7329 2.2992 3.7091 1.9183 1.4887 2.0404 2.1864 1.3797 6.2394 1.5260 5.3534 2.0610 1.2987 4.2982 1.4331 1.8777 1.5690 4.6590 1.2352 2.7026 1.0539 1.0553 1.2601 1.6969 1.1667 1.8533 7.2217 7.6820 6.8239 9.4921 1.0372 1.0855 1.0283 1.0830 1.0986 1.0995 1.1044 1.1053 1.0989 1.0643 1.0771 1.0773 1.0820 1.0665 0.0004 0.0015 0.0067 0.0072 0.0130 0.0163 0.0137 0.0191 0.0122 0.0228 0.0247 0.0449 0.0679 0.0979 0.0366 0.1085 0.1431 0.0778 0.1551 0.1024 0.3580 0.2158 0.5124 0.3953 0.7649 0.3511 0.1596 0.4427 0.5136 1.0589 0.3272 0.3040 0.4743 0.5679 0.6132 0.4438 1.0777 1.8349 1.9138 2.2675 1.7230 1.6788 3.2480 2.9702 2.5136 1.3307 0.6369 1.9310 3.5946 4.0564 1.8517 1.5434 0.6705 0.7904 1.1359 1.6913 1.8771 1.4228 1.8952 1.6642 2.7531 1.4739 1.2226 1.8086 1.9742 1.2703 5.9252 1.4983 5.3643 2.0995 1.3452 4.4841 1.5343 2.0234 1.7157 5.1932 1.4132 3.2291 1.2774 1.3164 1.5924 2.1502 1.4868 2.3698 9.8727 11.5895 11.1003 15.6808 5.4451 5.8181 5.5218 5.8639 6.1257 6.2273 6.4238 6.4710 6.7706 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