Gaussian 09 GINC-KIMIK2068 CBGUSER 000291275 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:11,7,16,14,15,12,13,8,6,9,5,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,16.1/rA:34OO1NNCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s8;s1s2s5;s7;s9;s9;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s4;s4;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10647.inp" -scrdir="/scratch/" chk=000291275.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000291275 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 16 14 14 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 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 10 34 10 4 5 6 27 28 7 10 17 8 18 19 11 20 21 9 22 23 12 13 24 25 26 14 29 15 30 16 31 16 32 33 1.3849 0.9912 1.2032 1.4447 1.5158 1.5088 1.0258 1.0299 1.5391 1.5312 1.1239 1.5392 1.1175 1.1109 1.525 1.1115 1.1097 1.5044 1.1119 1.1076 1.4032 1.4033 1.098 1.0974 1.0958 1.3975 1.0877 1.3973 1.0884 1.3984 1.0888 1.3986 1.0889 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 3 3 27 3 3 3 7 7 10 3 3 3 8 8 18 5 5 5 11 11 20 6 6 6 9 9 22 8 8 12 1 1 2 7 7 7 24 24 25 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 34 5 6 6 27 28 28 7 10 17 10 17 17 8 18 19 18 19 19 11 20 21 20 21 21 9 22 23 22 23 23 12 13 13 2 5 5 24 25 26 25 26 26 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 113.0996 109.7301 110.7863 109.7039 109.3617 105.9226 105.4195 114.9656 102.7017 112.1795 109.0752 108.5806 109.0665 108.7618 108.4941 113.3179 109.0065 110.6735 106.4747 111.469 109.1333 110.0678 109.7087 109.966 106.3606 110.0808 109.5051 110.9392 110.8239 110.5174 104.8683 120.2343 120.1658 119.599 119.4187 108.4134 132.157 111.8786 110.6978 112.2473 106.7533 107.8221 107.1632 120.0742 120.1198 119.806 120.0837 120.0101 119.9062 120.2314 119.8302 119.9384 120.2272 119.832 119.9408 119.7841 120.1126 120.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 34 34 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 10 10 10 17 17 17 3 3 7 7 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 8 8 13 13 8 8 12 12 9 9 29 29 9 9 30 30 12 12 31 31 13 13 32 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 5 27 28 27 28 7 10 17 7 10 17 8 18 19 8 18 19 11 20 21 11 20 21 11 20 21 1 2 1 2 1 2 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 1.5972 -179.4646 156.9641 -89.8749 35.6814 148.8423 31.4124 149.7375 -93.2938 153.3439 -88.331 28.6376 -82.0154 159.5406 41.5188 156.6864 38.2424 -79.7794 178.4068 -60.26 56.1097 63.7222 -174.9446 -58.5749 -55.0216 66.3115 -177.3187 94.0939 -87.1538 -143.5121 35.2402 -25.0722 153.6801 -173.4467 -51.3708 63.9072 -55.326 66.75 -177.972 61.454 -176.47 -61.1921 -65.1743 175.8933 56.1987 173.828 54.8956 -64.7991 57.1814 -61.7509 178.5544 -89.4234 90.2424 149.2853 -31.0489 33.4707 -146.8636 179.8801 -0.1229 0.2125 -179.7906 -179.8835 0.1046 -0.2156 179.7725 -0.0817 179.9151 179.9214 -0.0818 0.0879 -179.9036 -179.9002 0.1084 -0.0472 179.9473 179.9561 -0.0495 0.0441 -179.9504 -179.9645 0.041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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= 8778 NPrTT= 44346 LenC2= 7839 LenP2D= 25534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.05D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00131 0.00258 0.00291 0.00411 0.00446 0.00536 0.00875 0.01508 0.01869 0.02048 0.02081 0.02085 0.02104 0.02109 0.02113 0.02116 0.02118 0.02462 0.03442 0.03513 0.04020 0.04328 0.04405 0.04630 0.04912 0.05373 0.05440 0.05448 0.05600 0.05646 0.06294 0.08366 0.09148 0.09212 0.12278 0.12631 0.12737 0.13772 0.15904 0.15977 0.15993 0.15998 0.16000 0.16001 0.16003 0.16051 0.16115 0.16777 0.17743 0.18486 0.20905 0.21783 0.21990 0.22009 0.22310 0.22753 0.23376 0.24023 0.24860 0.25834 0.27092 0.28753 0.29142 0.29888 0.30828 0.31168 0.31583 0.32206 0.32377 0.32581 0.32693 0.32840 0.32991 0.33184 0.33937 0.33980 0.34269 0.34942 0.34961 0.34993 0.35060 0.35079 0.35946 0.37828 0.41631 0.41719 0.42721 0.43457 0.45207 0.45758 0.45853 0.47101 0.49094 0.49383 0.96204 RFO step: Lambda=-5.34943136D-08. 1 2 3 0.00135999 0.00000119 0.00000000 0.00000070 0.00000005 0.00000005 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 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 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 D81 2.66005 1.88403 2.36004 2.71650 2.83917 2.81495 1.95523 1.93316 2.93147 2.88749 2.10655 2.92836 2.08715 2.11665 2.91542 2.08618 2.08980 2.87482 2.08912 2.09181 2.68121 2.68254 2.08938 2.08784 2.09033 2.67087 2.07417 2.67012 2.07380 2.67227 2.07134 2.67330 2.07125 2.07081 1.90079 1.91611 1.96163 1.98851 1.99693 1.95288 1.98380 1.92751 1.91423 1.94570 1.89287 1.90648 1.87560 1.94785 1.89664 1.94396 1.88989 1.91271 1.87028 1.97974 1.84770 1.88398 1.93327 1.93505 1.87927 1.94794 1.87536 1.90493 1.93826 1.91937 1.87594 2.11006 2.10628 2.06632 2.12336 1.93399 2.22502 1.95683 1.92431 1.94255 1.87695 1.87856 1.88163 2.11124 2.08285 2.08906 2.10978 2.08226 2.09112 2.09588 2.09334 2.09395 2.09715 2.09203 2.09399 2.08600 2.09873 2.09844 -0.02308 3.07827 1.56203 -2.43294 -0.67052 1.61770 1.03635 3.12154 -1.08650 -3.02928 -0.94409 1.13106 -1.22603 2.97432 0.91795 2.86343 0.78060 -1.27577 -3.02359 -0.90016 1.10828 1.16154 -2.99822 -0.98979 -0.87771 1.24572 -3.02903 2.23651 -0.94824 -1.94036 1.15807 0.11864 -3.06612 -3.11561 -0.98674 1.04243 -1.02878 1.10009 3.12926 1.00585 3.13472 -1.11930 -1.10892 3.08362 0.99638 3.09939 1.00874 -1.07850 1.01410 -1.07654 3.11941 -1.60354 1.50273 2.58745 -0.58946 0.51324 -2.66367 3.10685 -0.04374 -0.00021 3.13238 -3.10755 0.04182 -0.00041 -3.13422 -0.00015 3.13665 -3.13272 0.00409 0.00139 -3.13517 3.13517 -0.00139 0.00113 3.13767 -3.13568 0.00087 -0.00174 -3.13829 3.13482 -0.00173 -0.00008 -0.00002 0.00011 -0.00003 0.00006 0.00003 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00005 0.00018 -0.00007 0.00033 0.00004 -0.00007 -0.00006 0.00011 -0.00019 -0.00008 0.00002 -0.00003 -0.00004 0.00004 0.00002 -0.00005 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00025 -0.00011 -0.00009 -0.00033 0.00010 0.00010 0.00028 -0.00009 0.00017 -0.00018 -0.00002 -0.00016 0.00030 0.00004 -0.00016 0.00012 0.00002 -0.00017 0.00016 -0.00022 -0.00006 0.00005 -0.00001 0.00010 0.00017 -0.00015 0.00014 -0.00006 0.00005 0.00006 -0.00003 -0.00003 -0.00004 0.00007 -0.00002 0.00016 -0.00014 0.00007 0.00000 -0.00008 -0.00001 -0.00004 0.00006 -0.00005 0.00002 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00011 -0.00027 0.00032 0.00032 0.00092 0.00053 0.00055 0.00092 0.00006 0.00008 0.00045 0.00078 0.00083 0.00067 0.00127 0.00133 0.00116 0.00071 0.00051 0.00069 0.00057 0.00037 0.00055 0.00031 0.00011 0.00030 -0.00038 -0.00030 -0.00040 -0.00032 -0.00044 -0.00036 -0.00013 -0.00007 -0.00006 -0.00030 -0.00024 -0.00023 -0.00019 -0.00013 -0.00012 0.00117 0.00113 0.00111 0.00141 0.00137 0.00135 0.00114 0.00111 0.00108 -0.00212 -0.00209 -0.00223 -0.00220 -0.00226 -0.00223 0.00007 0.00019 0.00004 0.00016 -0.00007 -0.00012 -0.00004 -0.00010 -0.00001 0.00001 -0.00013 -0.00011 0.00002 0.00001 0.00007 0.00006 -0.00002 -0.00002 -0.00004 -0.00004 0.00002 0.00001 0.00002 0.00002 -0.00006 0.00000 0.00000 -0.00011 0.00004 0.00010 -0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00007 0.00012 -0.00003 0.00014 0.00008 0.00009 -0.00001 -0.00009 -0.00006 0.00005 0.00013 -0.00001 0.00006 0.00002 -0.00010 0.00002 0.00001 -0.00001 0.00006 -0.00003 0.00003 -0.00004 -0.00001 -0.00002 0.00005 0.00000 0.00003 -0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00004 -0.00003 0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00040 -0.00006 -0.00039 -0.00006 -0.00008 -0.00007 -0.00019 0.00000 0.00001 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0.00002 0.00004 -0.00016 0.00015 -0.00016 -0.00009 0.00008 -0.00006 0.00009 0.00015 -0.00010 0.00014 -0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00004 0.00006 0.00003 0.00015 -0.00018 0.00004 0.00006 -0.00007 -0.00003 -0.00004 0.00004 -0.00004 0.00000 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00004 0.00016 -0.00067 0.00026 -0.00007 0.00086 0.00045 0.00048 0.00073 0.00006 0.00009 0.00034 0.00102 0.00100 0.00089 0.00154 0.00152 0.00141 0.00083 0.00060 0.00077 0.00078 0.00055 0.00071 0.00044 0.00021 0.00037 -0.00036 -0.00022 -0.00041 -0.00027 -0.00028 -0.00014 -0.00021 -0.00016 -0.00013 -0.00030 -0.00025 -0.00022 -0.00019 -0.00013 -0.00011 0.00149 0.00146 0.00141 0.00175 0.00173 0.00168 0.00155 0.00152 0.00147 -0.00268 -0.00265 -0.00281 -0.00278 -0.00279 -0.00276 0.00008 0.00024 0.00005 0.00022 -0.00008 -0.00010 -0.00005 -0.00008 -0.00001 0.00000 -0.00017 -0.00016 0.00001 0.00002 0.00003 0.00004 -0.00004 -0.00003 -0.00005 -0.00004 0.00004 0.00003 0.00003 0.00002 2.65972 1.88398 2.36022 2.71632 2.83954 2.81509 1.95514 1.93308 2.93160 2.88726 2.10648 2.92837 2.08714 2.11661 2.91544 2.08618 2.08975 2.87486 2.08915 2.09178 2.68120 2.68252 2.08939 2.08785 2.09034 2.67089 2.07416 2.67012 2.07380 2.67227 2.07135 2.67330 2.07126 2.07081 1.90100 1.91593 1.96166 1.98815 1.99717 1.95306 1.98418 1.92741 1.91431 1.94545 1.89290 1.90645 1.87589 1.94794 1.89650 1.94399 1.88993 1.91254 1.87043 1.97958 1.84761 1.88406 1.93321 1.93514 1.87942 1.94784 1.87550 1.90490 1.93827 1.91938 1.87592 2.11005 2.10623 2.06638 2.12339 1.93414 2.22485 1.95686 1.92437 1.94247 1.87692 1.87852 1.88168 2.11120 2.08285 2.08910 2.10975 2.08228 2.09113 2.09588 2.09335 2.09394 2.09714 2.09203 2.09400 2.08601 2.09872 2.09844 -0.02304 3.07844 1.56136 -2.43267 -0.67059 1.61856 1.03680 3.12202 -1.08577 -3.02922 -0.94400 1.13140 -1.22501 2.97532 0.91884 2.86497 0.78212 -1.27436 -3.02275 -0.89956 1.10904 1.16231 -2.99768 -0.98908 -0.87727 1.24592 -3.02867 2.23615 -0.94846 -1.94077 1.15780 0.11836 -3.06626 -3.11582 -0.98689 1.04230 -1.02908 1.09984 3.12904 1.00566 3.13459 -1.11940 -1.10744 3.08508 0.99780 3.10114 1.01047 -1.07681 1.01565 -1.07502 3.12088 -1.60622 1.50008 2.58464 -0.59224 0.51046 -2.66642 3.10693 -0.04349 -0.00016 3.13260 -3.10763 0.04171 -0.00046 -3.13430 -0.00016 3.13665 -3.13289 0.00393 0.00140 -3.13515 3.13520 -0.00135 0.00109 3.13764 -3.13572 0.00083 -0.00170 -3.13825 3.13485 -0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000014 0.005626 0.001360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.609195e-08 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 10 34 10 4 5 6 27 28 7 10 17 8 18 19 11 20 21 9 22 23 12 13 24 25 26 14 29 15 30 16 31 16 32 33 1.4076 0.997 1.2489 1.4375 1.5024 1.4896 1.0347 1.023 1.5513 1.528 1.1147 1.5496 1.1045 1.1201 1.5428 1.104 1.1059 1.5213 1.1055 1.1069 1.4188 1.4195 1.1057 1.1048 1.1062 1.4134 1.0976 1.413 1.0974 1.4141 1.0961 1.4147 1.0961 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 5 3 3 27 3 3 3 7 7 10 3 3 3 8 8 18 5 5 5 11 11 20 6 6 6 9 9 22 8 8 12 1 1 2 7 7 7 24 24 25 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 34 5 6 6 27 28 28 7 10 17 10 17 17 8 18 19 18 19 19 11 20 21 20 21 21 9 22 23 22 23 23 12 13 13 2 5 5 24 25 26 25 26 26 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 108.9071 109.785 112.3932 113.9332 114.4154 111.8918 113.6635 110.438 109.6774 111.4806 108.4535 109.2335 107.4642 111.6036 108.6694 111.381 108.2829 109.59 107.1591 113.4306 105.8656 107.9441 110.7682 110.8702 107.6742 111.6086 107.4501 109.1446 111.0538 109.9718 107.4836 120.8978 120.6807 118.3915 121.6597 110.8093 127.4845 112.1179 110.2548 111.2997 107.5411 107.6335 107.8097 120.9651 119.3384 119.6946 120.8814 119.3045 119.8126 120.0854 119.9395 119.9746 120.1578 119.8647 119.9769 119.5188 120.2486 120.232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 34 34 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 10 10 10 17 17 17 3 3 7 7 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 8 8 13 13 8 8 12 12 9 9 29 29 9 9 30 30 12 12 31 31 13 13 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 5 27 28 27 28 7 10 17 7 10 17 8 18 19 8 18 19 11 20 21 11 20 21 11 20 21 1 2 1 2 1 2 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 -1.3225 176.3722 89.4976 -139.397 -38.4181 92.6873 59.3784 178.8513 -62.2518 -173.565 -54.0922 64.8048 -70.2466 170.4159 52.5946 164.0627 44.7251 -73.0961 -173.2387 -51.5754 63.4995 66.5511 -171.7856 -56.7106 -50.2891 71.3742 -173.5508 128.1427 -54.3302 -111.1746 66.3524 6.7974 -175.6756 -178.5111 -56.5358 59.7269 -58.9449 63.0304 179.2931 57.6309 179.6062 -64.1311 -63.5365 176.6783 57.0885 177.5818 57.7966 -61.7932 58.1038 -61.6813 178.7288 -91.8761 86.1003 148.25 -33.7736 29.4068 -152.6168 178.0096 -2.5059 -0.0121 179.4723 -178.0495 2.3959 -0.0232 -179.5778 -0.0088 179.7169 -179.4914 0.2343 0.0797 -179.6321 179.632 -0.0797 0.0646 179.7755 -179.661 0.0498 -0.0997 -179.8106 179.6117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:11,7,16,14,15,12,13,8,6,9,5,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,16.1/rA:34OO1NNCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s8;s1s2s5;s7;s9;s9;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s4;s4;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236685 0.000000 3.080510 3.160847 0.000000 4.452629 4.263481 1.444657 0.000000 2.366932 2.503096 1.515757 2.421368 0.000000 3.156348 4.077857 1.508785 2.431157 2.473072 0.000000 3.609000 2.977864 2.575954 2.756109 1.539072 3.828511 0.000000 4.178630 4.849190 2.477809 3.119999 3.782211 1.539223 5.045744 0.000000 4.826306 5.945969 3.808567 4.477783 4.910755 2.494531 6.295124 1.504438 0.000000 1.384927 1.203219 2.379667 3.614643 1.531225 3.114534 2.500750 4.138415 5.162147 0.000000 3.874088 3.351002 3.910550 4.243647 2.532303 4.967622 1.525033 6.303297 7.425702 3.006268 0.000000 5.957164 7.159972 4.671949 5.022341 5.784582 3.321043 7.080767 2.521590 1.403235 6.287048 8.231586 0.000000 4.752533 6.048293 4.590768 5.532200 5.477002 3.327716 6.959399 2.520750 1.403264 5.359628 7.936032 2.425574 0.000000 6.847659 8.261371 5.967460 6.389868 6.969639 4.541202 8.324753 3.805483 2.426414 7.373069 9.384237 1.397497 2.796686 0.000000 5.832628 7.321241 5.904128 6.796806 6.717046 4.545956 8.221878 3.804796 2.426361 6.601923 9.126598 2.796789 1.397274 2.419655 0.000000 6.797279 8.335227 6.493710 7.166448 7.379171 5.047151 8.836712 4.309224 2.804789 7.512859 9.792465 2.424150 2.424072 1.398417 1.398608 0.000000 2.404682 3.308241 2.201564 2.998144 1.123899 2.549939 2.175828 4.055917 4.923218 2.175349 2.728434 5.649855 5.465667 6.719697 6.565869 7.126923 0.000000 2.334937 3.779115 2.143600 3.357806 2.534042 1.117537 4.056287 2.176812 2.696156 2.746985 4.926563 3.680782 3.065526 4.680074 4.214466 4.903441 2.403326 0.000000 3.856513 4.953348 2.199443 2.619003 2.934285 1.110930 4.129214 2.193343 2.768716 3.890528 5.205302 3.126755 3.777535 4.294975 4.788338 5.005136 2.666075 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AuxInfo=1/0/N:11,7,16,14,15,12,13,8,6,9,5,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,16.1/rA:34OO1NNCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s8;s1s2s5;s7;s9;s9;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s4;s4;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320898 0.000000 3.528894 3.025604 0.000000 4.676751 4.383238 1.437509 0.000000 2.417529 2.493394 1.502423 2.405373 0.000000 3.652782 3.389221 1.489605 2.432463 2.508385 0.000000 3.411939 3.114568 2.508266 2.888605 1.551265 3.861882 0.000000 5.085228 4.352704 2.513963 3.057527 3.859211 1.549619 4.989216 0.000000 5.741604 5.238187 3.860252 4.437048 5.030111 2.540067 6.322598 1.521287 0.000000 1.407640 1.248878 2.477512 3.749511 1.527994 2.914940 2.498353 4.217334 5.136622 0.000000 3.475759 3.765754 3.895716 4.268006 2.586479 5.091986 1.542773 6.372529 7.605931 3.079891 0.000000 6.619058 6.458061 4.726030 4.992549 5.885475 3.410016 7.207938 2.558158 1.418835 6.173976 8.457139 0.000000 5.894798 5.223725 4.666641 5.520888 5.648423 3.355341 6.957790 2.556017 1.419541 5.368331 8.156947 2.437943 0.000000 7.500016 7.456731 6.032753 6.375470 7.091230 4.634556 8.482581 3.860529 2.464598 7.214811 9.665151 1.413366 2.821257 0.000000 6.867596 6.414378 5.985710 6.797602 6.894935 4.593824 8.270190 3.858218 2.463845 6.536702 9.402722 2.819634 1.412965 2.443814 0.000000 7.614426 7.441761 6.573480 7.167203 7.537177 5.125410 8.959063 4.373106 2.852263 7.376967 10.097207 2.449715 2.450731 1.414105 1.414650 0.000000 2.380200 3.330480 2.174050 2.710302 1.114737 2.837621 2.188232 4.319120 5.328695 2.144706 2.760166 5.967816 6.034126 7.111264 7.166906 7.649596 0.000000 3.024690 2.739120 2.119454 3.364504 2.637103 1.104474 4.069467 2.166798 2.757448 2.416004 5.127419 3.802733 3.096932 4.818028 4.281095 5.019158 3.017825 0.000000 3.847710 4.194264 2.165653 2.674153 2.903097 1.120082 4.322971 2.195409 2.773651 3.465030 5.399098 3.190755 3.744011 4.345760 4.767354 5.020931 2.790226 1.790084 0.000000 4.307660 4.076306 2.627719 2.411279 2.135765 4.068208 1.103957 5.054841 6.461190 3.425711 2.192420 7.209409 7.282832 8.546516 8.608285 9.176289 2.539910 4.542385 4.416144 0.000000 3.843965 2.822860 2.758097 3.297507 2.164819 4.106347 1.105875 5.006541 6.382205 2.679069 2.195159 7.415047 6.892930 8.694195 8.251865 9.068335 3.085329 4.226476 4.801549 1.784091 0.000000 5.253631 4.024243 2.706000 3.409430 4.012678 2.156603 4.943805 1.105516 2.178266 4.193160 6.370008 3.419015 2.728570 4.606581 4.117984 4.889447 4.712480 2.484183 3.089368 5.095382 4.716560 0.000000 5.805655 5.146294 2.758331 2.740328 4.222840 2.179844 5.179829 1.106936 2.165632 4.903403 6.623799 2.695162 3.422308 4.090353 4.602400 4.873173 4.609304 3.080606 2.545575 5.005015 5.254183 1.784033 0.000000 3.016044 3.333063 4.302498 4.968610 2.900177 5.327448 2.210680 6.640382 7.769554 2.805937 1.105652 8.712295 8.137333 9.841808 9.335219 10.127644 3.143360 5.129122 5.700449 3.122865 2.556403 6.567292 7.056818 0.000000 4.545910 4.590249 4.686336 4.872079 3.536709 5.997900 2.186552 7.175059 8.488239 4.074218 1.104839 9.350843 9.067049 10.603450 10.353167 11.064126 3.772281 6.100218 6.348541 2.523220 2.550451 7.094514 7.338858 1.783107 0.000000 3.532223 4.413012 4.187695 4.407579 2.838113 5.255091 2.200800 6.640443 7.791676 3.482399 1.106156 8.492828 8.425779 9.662997 9.603809 10.174456 2.554829 5.345339 5.330931 2.564961 3.118981 6.814033 6.841755 1.785223 1.786572 0.000000 4.943204 5.047985 2.089626 1.034662 2.915058 2.582455 3.600149 3.230561 4.388238 4.258135 4.803939 4.660874 5.598644 6.000181 6.755743 6.930958 2.836930 3.591235 2.377288 3.087463 4.188909 3.866874 2.793374 5.525096 5.465905 4.715343 0.000000 5.513385 4.861119 2.051715 1.022985 3.217853 2.935212 3.474418 3.059654 4.501843 4.444477 4.938492 5.073565 5.608084 6.486335 6.912807 7.292507 3.687374 3.895309 3.338821 2.909752 3.620275 3.228373 2.515584 5.649599 5.404258 5.208325 1.722401 0.000000 6.850519 6.805941 4.631193 4.582418 5.831962 3.506120 7.068225 2.760348 2.178046 6.381729 8.329805 1.097601 3.433658 2.176993 3.917203 3.441930 5.821401 4.161470 3.107049 6.910792 7.367297 3.736097 2.481701 8.716281 9.175679 8.291354 4.095119 4.636827 0.000000 5.546797 4.541696 4.521140 5.556641 5.396634 3.409208 6.605178 2.755803 2.178154 4.914046 7.776717 3.433140 1.097410 3.918648 2.177749 3.443400 5.940029 2.938305 4.058670 7.045090 6.399627 2.528999 3.751725 7.661205 8.651997 8.166826 5.821368 5.626443 4.341247 0.000000 8.301259 8.419793 6.807088 6.988871 7.854950 5.452216 9.239070 4.735278 3.454260 8.085192 10.398362 2.178397 3.917346 1.096106 3.438541 2.179440 7.768582 5.726729 5.005832 9.222867 9.526374 5.552950 4.789041 10.632366 11.332765 10.312185 6.485604 7.101794 2.504147 5.014730 0.000000 7.263544 6.721856 6.733101 7.664047 7.538138 5.390861 8.890365 4.732003 3.453332 6.985131 9.961679 3.915673 2.177194 3.438426 1.096060 2.179919 7.859466 4.910205 5.647621 9.324788 8.799187 4.822209 5.554401 9.786646 10.913845 10.213859 7.694676 7.784625 5.013231 2.504347 4.346391 0.000000 8.482256 8.393918 7.643609 8.238737 8.559286 6.182346 10.004522 5.468911 3.948084 8.339047 11.102005 3.443945 3.444517 2.182148 2.182462 1.095826 8.628040 6.024090 6.023489 10.240137 10.125217 5.965766 5.949253 11.096955 12.088028 11.150319 7.964633 8.375840 4.347882 4.349027 2.513764 2.514051 0.000000 0.996984 2.389318 4.298699 5.545598 3.284450 4.296535 4.166901 5.610058 6.130715 1.971021 4.128690 7.081788 6.055669 7.851633 6.937901 7.790097 3.370093 3.478951 4.574333 5.143407 4.420321 5.673286 6.440375 3.446915 5.131821 4.284518 5.858216 6.322472 7.440782 5.597886 8.698808 7.186352 8.597714 0.000000 1.0872293 0.2219927 0.1997733 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= 192 192 192 192 192 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 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= 8778 NPrTT= 44346 LenC2= 7809 LenP2D= 25391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.14D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.676215720637 -726.716830400531 -0.040614679893 -726.927949324244 -0.211118923713 -726.153613009651 0.774336314593 -726.939003869092 -0.785390859442 -727.022129670493 -0.083125801400 -727.022946406273 -0.000816735780 -727.023049906678 -0.000103500405 -727.023065786801 -0.000015880123 -727.022940979917 0.000124806883 -727.022941101199 -0.000000121282 -727.022941237928 -0.000000136729 -727.022941338421 -0.000000100493 -727.022941361865 -0.000000023444 -727.022941362584 -0.000000000719 -727.022941362605 -0.000000000021 -727.022941362618 -0.000000000013 -727.022941363 17 7.240676611044e+02 -3.864039870974e+03 1.328694781954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.05774218e-01 -1.81969975e-01 3.13426948e-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 8 8 7 7 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 1 1 1 1 1 -0.018994705 0.012940160 0.020612115 0.039150259 0.001935226 -0.060259926 -0.005940777 0.030229112 0.013564361 0.005268435 -0.027134158 -0.002040479 0.004203735 -0.002686874 -0.001310256 0.008592766 0.006089660 -0.013221040 -0.003602164 -0.013092017 -0.001741161 -0.000117231 -0.000300168 -0.007837910 0.005407538 -0.007159537 -0.007780459 -0.026325184 -0.004397111 0.050451587 0.006941150 0.003114102 -0.000840439 -0.000019120 -0.002387704 0.002048138 0.002045299 0.003237637 -0.001431810 -0.006115482 -0.006535946 0.006945344 -0.002567872 0.010686517 -0.001700607 -0.008733741 0.003442636 0.003623293 0.000966840 -0.001522360 -0.006885078 0.001871238 -0.009271558 -0.003652696 0.002764700 -0.004194055 0.001793334 -0.002743761 0.004934333 -0.001787121 -0.000747559 0.002321068 0.000570891 0.001953550 0.000781778 0.005723284 -0.000403340 -0.001279859 0.002618409 0.000454535 0.004338483 -0.002316774 0.004165714 -0.002945832 -0.000040040 -0.002787110 0.000926231 0.006430569 -0.006891633 -0.000168780 0.003840829 0.003740861 -0.002292214 -0.000953757 0.002127961 -0.005991498 0.000229803 0.003513204 0.002448467 -0.003816061 -0.003222435 -0.002769516 0.002796155 -0.001736694 0.004596755 -0.000978227 -0.004863878 0.001844415 0.001838428 0.002644900 0.000262607 -0.004492699 0.060259926 0.011313106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -727.043439281168 -727.043649492200 -0.000210211032 -727.043649683175 -0.000000190975 -727.043911274247 -0.000261591072 -727.043910287601 0.000000986646 -727.043911713201 -0.000001425599 -727.043911681604 0.000000031596 -727.043911752743 -0.000000071138 -727.043911754351 -0.000000001608 -727.043911754463 -0.000000000113 -727.043911754448 0.000000000016 -727.043911754 11 7.234148234181e+02 -3.840255940871e+03 1.317203604236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13240 0.85932 0.95695 0.88999 1.25773 1.01980 1.15829 0.51156 0.23489 0.39062 1.13254 0.85913 0.97884 0.84776 1.01526 1.26059 1.09773 0.36807 0.39360 0.26118 1.15950 0.83075 0.83931 0.79367 0.90329 0.81391 1.24420 0.06620 0.03688 0.39749 1.15934 0.83116 0.83848 0.76798 1.25267 0.83980 0.95923 0.57309 0.15844 0.20013 1.17439 0.81400 0.73832 0.56288 0.84574 0.82108 0.92427 -0.00813 0.02017 0.13654 1.17438 0.81412 0.73486 0.63747 0.79780 0.92417 0.89763 0.01802 0.21751 0.19071 1.17429 0.81419 0.72555 0.63404 0.82554 0.92783 0.90692 0.05080 0.19547 0.16359 1.17425 0.81412 0.72155 0.69130 0.85948 0.91357 0.90641 0.08718 0.21295 0.19143 1.17442 0.81398 0.75633 0.39688 0.87486 0.87798 0.81959 -0.08304 -0.14382 0.01557 1.17472 0.81379 0.81106 0.28326 0.70407 0.90510 0.80140 0.21016 0.12685 0.06588 1.17424 0.81439 0.72358 0.69056 0.88440 0.91319 0.90866 0.16811 0.21764 0.20302 1.17440 0.81405 0.75161 0.55319 0.88679 0.89678 0.82648 0.09833 0.22534 0.19157 1.17440 0.81405 0.75202 0.55355 0.89240 0.88230 0.83576 0.13917 0.12351 0.23774 1.17442 0.81415 0.75571 0.51860 0.88907 0.88423 0.82905 0.09476 0.06094 0.20620 1.17442 0.81415 0.75571 0.52180 0.88282 0.89743 0.82183 0.04194 0.16977 0.14859 1.17442 0.81418 0.75474 0.53368 0.90024 0.87986 0.82260 0.15902 0.05774 0.14665 0.51094 0.26970 0.51753 0.23337 0.51122 0.28377 0.50734 0.23526 0.51098 0.25878 0.51008 0.25472 0.51356 0.28470 0.51235 0.26253 0.51053 0.27046 0.51028 0.27788 0.49868 0.24197 0.50006 0.19315 0.51667 0.25523 0.51553 0.24439 0.51633 0.26027 0.51618 0.25917 0.51598 0.25643 0.47381 0.15301 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 O O N N 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 H H H H H -0.411555 -0.214699 -0.085192 -0.580323 -0.029258 -0.406661 -0.418228 -0.572250 0.497245 0.103725 -0.697787 -0.418535 -0.404898 -0.227131 -0.228460 -0.243149 0.219361 0.249097 0.205013 0.257403 0.230242 0.235198 0.201738 0.225115 0.219009 0.211835 0.259356 0.306787 0.228101 0.240081 0.223392 0.224652 0.227593 0.373182 0.00000 -3.20851737e-01 -3.75644206e-01 7.38384673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8155 -0.9548 1.8768 2.2581 -95.1517 -84.9575 -100.6184 -0.5427 0.5114 0.2656 -1.5758 8.6184 -7.0425 -0.5427 0.5114 0.2656 -32.6712 22.9412 -9.3564 -6.2188 25.9160 21.4893 -13.7889 -8.6421 6.3333 19.5623 -5703.2712 -824.9920 -393.2165 -51.5935 -166.2354 90.7082 56.1271 -14.0620 6.7623 -1107.5647 -1092.2941 -223.2986 -16.8912 22.8924 -8.8445 0 -727.0439118 6.771E-9 3.112E-5 -1.1716031,6.407558,-5.235955,-0.4034543,0.3802272,0.1974764 C01 [X(C12H18N2O2)] -0.3208517 -0.3756442 0.7383847 @ -0.000012690 -0.000022160 -0.000093062 -0.000019283 0.000036683 -0.000097821 -0.000012634 -0.000095315 -0.000046213 -0.000041622 0.000006299 -0.000008225 0.000009315 0.000110841 0.000055290 -0.000018569 0.000031234 0.000029688 0.000021914 -0.000014298 -0.000046073 -0.000002672 -0.000002116 -0.000003493 -0.000015053 0.000022871 -0.000000433 0.000045754 -0.000033289 0.000190459 -0.000004214 -0.000001672 -0.000000221 0.000003200 -0.000016080 -0.000001835 0.000014939 -0.000006353 0.000000908 0.000002964 -0.000003400 0.000001273 -0.000007249 -0.000001789 0.000010372 0.000005020 0.000004767 -0.000001344 -0.000002077 -0.000021986 -0.000016460 0.000006172 -0.000005154 -0.000002638 -0.000002089 -0.000006190 -0.000012558 -0.000005992 0.000001058 0.000009281 0.000001553 -0.000001436 0.000008241 -0.000008101 -0.000002696 -0.000003513 0.000006060 0.000000747 0.000001779 -0.000000754 0.000002748 0.000007400 0.000003023 0.000006943 -0.000008820 -0.000000824 -0.000006170 0.000003053 0.000017125 0.000010697 -0.000012920 0.000018517 0.000016547 0.000003267 0.000002758 -0.000000016 0.000001126 -0.000001849 0.000003690 0.000004308 -0.000001462 -0.000003585 0.000001132 -0.000000214 0.000003085 0.000003727 -0.000001914 -0.000001830 0.000003757 0.000000951 -0.000012677 0.000020566 204.1405999999999 AuxInfo=1/0/N:11,7,16,14,15,12,13,8,6,9,5,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,16.1/rA:34OO1NNCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s8;s1s2s5;s7;s9;s9;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s4;s4;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000291275 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:11,7,16,14,15,12,13,8,6,9,5,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,16.1/rA:34OO1NNCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s8;s1s2s5;s7;s9;s9;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s4;s4;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11606.inp" -scrdir="/scratch/" chk=000291275-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 000291275 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 16 14 14 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 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000199 0.000035 0.040368 0.015018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.896105e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.5935840502 196 456 196 60 60 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 0 204.1405999999999 AuxInfo=1/0/N:11,7,16,14,15,12,13,8,6,9,5,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,16.1/rA:34OO1NNCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s8;s1s2s5;s7;s9;s9;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s4;s4;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320898 0.000000 3.528895 3.025604 0.000000 4.676751 4.383238 1.437509 0.000000 2.417529 2.493394 1.502424 2.405373 0.000000 3.652783 3.389221 1.489605 2.432462 2.508385 0.000000 3.411939 3.114568 2.508267 2.888605 1.551265 3.861882 0.000000 5.085229 4.352704 2.513963 3.057527 3.859211 1.549620 4.989217 0.000000 5.741604 5.238187 3.860251 4.437048 5.030111 2.540067 6.322598 1.521287 0.000000 1.407639 1.248879 2.477513 3.749511 1.527994 2.914940 2.498354 4.217335 5.136622 0.000000 3.475758 3.765755 3.895716 4.268006 2.586478 5.091985 1.542773 6.372529 7.605930 3.079891 0.000000 6.619058 6.458061 4.726030 4.992549 5.885475 3.410016 7.207938 2.558158 1.418835 6.173976 8.457138 0.000000 5.894799 5.223725 4.666641 5.520888 5.648423 3.355342 6.957790 2.556018 1.419541 5.368331 8.156947 2.437942 0.000000 7.500016 7.456731 6.032753 6.375470 7.091230 4.634556 8.482580 3.860529 2.464598 7.214811 9.665151 1.413366 2.821257 0.000000 6.867596 6.414377 5.985709 6.797601 6.894935 4.593824 8.270190 3.858218 2.463845 6.536702 9.402721 2.819634 1.412964 2.443814 0.000000 7.614427 7.441761 6.573480 7.167203 7.537178 5.125411 8.959063 4.373107 2.852264 7.376968 10.097207 2.449714 2.450731 1.414106 1.414651 0.000000 2.380201 3.330481 2.174051 2.710302 1.114738 2.837621 2.188232 4.319120 5.328695 2.144706 2.760167 5.967816 6.034126 7.111263 7.166906 7.649597 0.000000 3.024690 2.739120 2.119453 3.364504 2.637103 1.104474 4.069467 2.166799 2.757448 2.416004 5.127418 3.802733 3.096933 4.818028 4.281095 5.019159 3.017825 0.000000 3.847711 4.194264 2.165654 2.674153 2.903097 1.120082 4.322972 2.195409 2.773650 3.465031 5.399098 3.190755 3.744011 4.345759 4.767354 5.020931 2.790226 1.790084 0.000000 4.307660 4.076307 2.627719 2.411279 2.135765 4.068208 1.103958 5.054841 6.461190 3.425711 2.192420 7.209409 7.282832 8.546516 8.608285 9.176290 2.539911 4.542384 4.416144 0.000000 3.843965 2.822861 2.758098 3.297507 2.164818 4.106347 1.105875 5.006541 6.382205 2.679069 2.195158 7.415047 6.892930 8.694195 8.251865 9.068336 3.085329 4.226475 4.801550 1.784091 0.000000 5.253631 4.024242 2.705999 3.409430 4.012677 2.156603 4.943805 1.105516 2.178266 4.193160 6.370008 3.419015 2.728571 4.606581 4.117984 4.889447 4.712480 2.484183 3.089369 5.095381 4.716560 0.000000 5.805656 5.146295 2.758331 2.740328 4.222841 2.179844 5.179830 1.106936 2.165632 4.903404 6.623799 2.695162 3.422308 4.090352 4.602400 4.873173 4.609304 3.080606 2.545575 5.005014 5.254184 1.784033 0.000000 3.016044 3.333064 4.302499 4.968610 2.900177 5.327447 2.210680 6.640382 7.769553 2.805937 1.105652 8.712296 8.137334 9.841808 9.335219 10.127644 3.143361 5.129121 5.700449 3.122865 2.556403 6.567291 7.056818 0.000000 4.545910 4.590250 4.686337 4.872080 3.536709 5.997900 2.186553 7.175059 8.488239 4.074218 1.104840 9.350844 9.067050 10.603450 10.353167 11.064127 3.772282 6.100218 6.348542 2.523221 2.550451 7.094514 7.338859 1.783107 0.000000 3.532223 4.413013 4.187696 4.407579 2.838113 5.255090 2.200800 6.640443 7.791676 3.482399 1.106156 8.492828 8.425779 9.662997 9.603808 10.174456 2.554829 5.345339 5.330931 2.564961 3.118981 6.814033 6.841755 1.785223 1.786572 0.000000 4.943205 5.047986 2.089626 1.034662 2.915059 2.582455 3.600150 3.230562 4.388238 4.258135 4.803939 4.660874 5.598644 6.000181 6.755742 6.930958 2.836931 3.591235 2.377288 3.087464 4.188910 3.866874 2.793374 5.525096 5.465906 4.715343 0.000000 5.513385 4.861119 2.051715 1.022985 3.217853 2.935212 3.474418 3.059654 4.501843 4.444477 4.938492 5.073566 5.608085 6.486335 6.912807 7.292508 3.687374 3.895309 3.338821 2.909752 3.620275 3.228374 2.515585 5.649599 5.404258 5.208325 1.722401 0.000000 6.850519 6.805941 4.631193 4.582418 5.831962 3.506120 7.068225 2.760349 2.178046 6.381729 8.329805 1.097601 3.433658 2.176992 3.917203 3.441930 5.821400 4.161470 3.107049 6.910792 7.367297 3.736097 2.481701 8.716281 9.175679 8.291354 4.095119 4.636828 0.000000 5.546797 4.541695 4.521139 5.556640 5.396634 3.409208 6.605178 2.755803 2.178154 4.914045 7.776716 3.433140 1.097411 3.918648 2.177749 3.443400 5.940028 2.938306 4.058670 7.045090 6.399627 2.528998 3.751726 7.661205 8.651996 8.166825 5.821369 5.626444 4.341248 0.000000 8.301260 8.419794 6.807088 6.988871 7.854950 5.452217 9.239070 4.735278 3.454261 8.085192 10.398362 2.178398 3.917346 1.096106 3.438541 2.179440 7.768581 5.726730 5.005832 9.222867 9.526375 5.552951 4.789041 10.632367 11.332766 10.312185 6.485604 7.101794 2.504147 5.014731 0.000000 7.263544 6.721856 6.733101 7.664047 7.538139 5.390862 8.890365 4.732003 3.453333 6.985132 9.961679 3.915673 2.177194 3.438426 1.096061 2.179918 7.859466 4.910206 5.647622 9.324788 8.799187 4.822209 5.554401 9.786647 10.913845 10.213860 7.694676 7.784625 5.013231 2.504348 4.346391 0.000000 8.482256 8.393917 7.643608 8.238736 8.559285 6.182346 10.004522 5.468910 3.948084 8.339046 11.102004 3.443944 3.444516 2.182148 2.182461 1.095825 8.628039 6.024090 6.023488 10.240136 10.125217 5.965766 5.949252 11.096955 12.088028 11.150318 7.964633 8.375839 4.347881 4.349026 2.513764 2.514050 0.000000 0.996983 2.389318 4.298699 5.545597 3.284450 4.296535 4.166901 5.610058 6.130714 1.971020 4.128690 7.081787 6.055669 7.851633 6.937900 7.790097 3.370093 3.478951 4.574333 5.143406 4.420321 5.673285 6.440374 3.446915 5.131821 4.284517 5.858216 6.322471 7.440781 5.597885 8.698808 7.186352 8.597713 0.000000 C12H18N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:11,7,16,14,15,12,13,8,6,9,5,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,16.1/rA:34OO1NNCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s8;s1s2s5;s7;s9;s9;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s4;s4;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0872291 0.2219927 0.1997733 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= 8778 NPrTT= 44346 LenC2= 7809 LenP2D= 25391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.14D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.701900121524 -726.708876427469 -0.006976305945 -726.909308642017 -0.200432214548 -726.141534849533 0.767773792485 -726.972303786076 -0.830768936544 -727.042033458402 -0.069729672326 -727.043481993889 -0.001448535487 -727.043689086860 -0.000207092970 -727.043705915918 -0.000016829058 -727.043929425551 -0.000223509634 -727.043929173678 0.000000251874 -727.043929764709 -0.000000591031 -727.043929815135 -0.000000050426 -727.043929875838 -0.000000060703 -727.043929878071 -0.000000002233 -727.043929878204 -0.000000000133 -727.043929878213 -0.000000000009 -727.043929878 17 7.234146948720e+02 -3.840255700031e+03 1.317203491231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203074. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 2.15D+02 7.50D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 7.59D+01 3.58D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 2.14D-01 5.36D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 9.40D-05 9.69D-04. 57 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 8.27D-09 9.28D-06. 3 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 6.01D-13 6.26D-08. 1 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 2.88D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 469 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.854 -11.267 147.631 -13.716 -10.728 114.800 259.301 -24.833 271.899 -35.678 -38.926 230.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1837.600S 2018-04-11T11:01:30.000+02:00 -18.81237 -18.76763 -14.02471 -14.00602 -10.03633 -9.94199 -9.92545 -9.91465 -9.90593 -9.90535 -9.90454 -9.90403 -9.90262 -9.89992 -9.88856 -9.88068 -1.01693 -0.93668 -0.89467 -0.77702 -0.74622 -0.72098 -0.68811 -0.67237 -0.64952 -0.62029 -0.57953 -0.54767 -0.54454 -0.52005 -0.51044 -0.47144 -0.45830 -0.44670 -0.44089 -0.42627 -0.41530 -0.40691 -0.39941 -0.39024 -0.37883 -0.37079 -0.36475 -0.36060 -0.35459 -0.34737 -0.33548 -0.31876 -0.31274 -0.30745 -0.29857 -0.29377 -0.29138 -0.28877 -0.27568 -0.23255 -0.22480 -0.21867 -0.19917 -0.18184 -0.05705 -0.03698 -0.03580 0.03495 0.05474 0.08357 0.09076 0.09293 0.10140 0.10803 0.11795 0.11878 0.12274 0.13225 0.13779 0.13907 0.14627 0.14805 0.15467 0.16212 0.16824 0.16904 0.17538 0.18032 0.18582 0.19574 0.20305 0.20799 0.21530 0.22083 0.23491 0.24149 0.24635 0.26036 0.26508 0.28049 0.28812 0.29266 0.29675 0.30306 0.30995 0.32218 0.32765 0.33166 0.34529 0.35403 0.35767 0.37013 0.37233 0.38193 0.38959 0.39760 0.40508 0.41009 0.41232 0.42726 0.44009 0.44322 0.45506 0.46534 0.46984 0.47404 0.49142 0.49331 0.49718 0.50868 0.51557 0.54617 0.55728 0.59165 0.60839 0.61635 0.61848 0.63188 0.65048 0.65663 0.67206 0.68699 0.69585 0.72736 0.76064 0.77174 0.80982 0.82223 0.83036 0.85598 0.88038 0.88656 0.90124 0.91415 0.92303 0.92523 0.94221 0.94704 0.97178 0.99667 1.00977 1.03759 1.05096 1.05379 1.06747 1.08813 1.10468 1.11282 1.13060 1.14606 1.16649 1.17068 1.22119 1.22736 1.24419 1.27785 1.29824 1.33565 1.36582 1.43409 1.49268 1.56902 1.67397 1.74200 22.32378 22.41458 22.52549 22.55452 22.56072 22.59355 22.63198 22.65016 22.66707 22.67572 22.68177 22.77798 31.43664 31.52466 41.46359 41.55025 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 O O N N 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 H H H H H -0.411550 -0.214682 -0.085177 -0.580301 -0.029267 -0.406688 -0.418233 -0.572256 0.497243 0.103696 -0.697766 -0.418537 -0.404946 -0.227159 -0.228444 -0.243136 0.219357 0.249119 0.205013 0.257398 0.230247 0.235197 0.201755 0.225109 0.219006 0.211829 0.259346 0.306786 0.228104 0.240094 0.223414 0.224651 0.227593 0.373185 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 O O N N C C C C C C C C C C C C -0.038365 -0.214682 -0.085177 -0.014169 0.190091 0.047444 0.069412 -0.135305 0.497243 0.103696 -0.041822 -0.190433 -0.164852 -0.003745 -0.003793 -0.015542 0.00000 -3.16301488e-01 -4.02666859e-01 7.25993260e-01 1.81853671e+02 -1.12669135e+01 1.47630613e+02 -1.37160680e+01 -1.07283206e+01 1.14800354e+02 -12.9246 -4.9772 -0.0008 -0.0006 -0.0004 2.7637 17.8683 24.9239 34.4794 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 17.7318 24.3631 34.4643 43.5620 62.2021 73.1125 84.0041 145.4283 171.1895 197.0814 222.8868 247.0066 270.3184 322.9497 345.3371 366.3860 373.8177 394.4216 396.1703 403.8286 505.8206 513.0430 575.8778 601.1319 612.1713 618.2806 645.7176 704.9326 710.7404 758.0612 761.7186 796.5544 816.2052 844.8822 854.4434 874.9253 914.1338 924.4817 976.5133 989.9182 994.2973 1006.8924 1024.6651 1027.8331 1040.2322 1052.4687 1077.7159 1096.2123 1114.8692 1116.5635 1143.3050 1171.9725 1186.9371 1200.5444 1217.3665 1220.1167 1230.5907 1244.0931 1277.4909 1290.7531 1298.1582 1323.6198 1327.2982 1358.3606 1376.3950 1382.4422 1395.4282 1440.5723 1456.7450 1473.8278 1478.4269 1481.4599 1483.8723 1484.7234 1592.7414 1615.0517 1638.9739 1665.5984 2860.7902 2917.5740 2978.5695 2992.4920 3008.6426 3040.9108 3058.3389 3062.6821 3078.4453 3086.5907 3112.8104 3115.9508 3131.2746 3143.0111 3161.8789 3331.8115 3496.1217 3552.6798 3.8924 4.4440 6.3751 4.9739 3.0955 3.3653 2.5494 3.9773 2.8639 1.5146 4.2184 3.0122 2.3738 2.2930 2.9528 1.7058 2.5889 2.4500 3.0106 2.8180 3.0140 2.7290 2.4649 3.4134 1.5451 6.3318 2.4862 1.9379 2.7010 1.8748 1.7877 1.3208 2.8000 1.9855 1.2470 2.7471 1.8489 1.7090 1.3877 6.2780 1.3141 1.8556 2.4832 2.2926 3.4685 2.4253 1.8412 1.6173 2.0010 2.9748 2.7229 1.0538 1.1161 1.6024 2.0567 1.3926 1.3596 1.3985 1.2134 1.4588 1.2212 1.3485 1.2588 1.6342 1.4401 7.3181 1.2100 2.1816 1.1007 1.0589 1.0569 1.2567 1.0562 1.8418 6.0419 6.1885 1.0916 7.6849 1.0704 1.0825 1.0359 1.0600 1.0602 1.0885 1.0999 1.1010 1.0989 1.1023 1.0871 1.0870 1.0907 1.0958 1.1015 1.0509 1.0637 1.0904 0.0007 0.0016 0.0045 0.0056 0.0071 0.0106 0.0106 0.0496 0.0494 0.0347 0.1235 0.1083 0.1022 0.1409 0.2075 0.1349 0.2132 0.2246 0.2784 0.2708 0.4543 0.4232 0.4816 0.7267 0.3412 1.4261 0.6108 0.5674 0.8039 0.6348 0.6111 0.4937 1.0990 0.8350 0.5364 1.2390 0.9103 0.8606 0.7796 3.6247 0.7655 1.1084 1.5361 1.4270 2.2113 1.5828 1.2600 1.1451 1.4654 2.1851 2.0970 0.8528 0.9265 1.3608 1.7959 1.2215 1.2131 1.2753 1.1668 1.4320 1.2125 1.3920 1.3066 1.7766 1.6074 8.2403 1.3882 2.6675 1.3762 1.3552 1.3611 1.6251 1.3703 2.3921 9.0306 9.5106 1.7276 12.5612 5.1613 5.4292 5.4150 5.5930 5.6544 5.9305 6.0615 6.0846 6.1356 6.1873 6.2063 6.2183 6.3010 6.3778 6.4880 6.8732 7.6603 8.1089 0.1318 0.2474 1.1932 1.2289 0.5646 0.6424 0.1021 0.7522 0.5257 2.0440 0.1948 5.0909 3.2854 1.7972 9.5347 26.3823 5.9244 1.7701 4.4322 0.0578 42.0322 43.6752 150.8552 25.5022 35.6598 0.5817 127.3810 80.8324 45.5212 31.9691 18.6999 2.4817 2.0779 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