Gaussian 09 GINC-KIMIK2071 CBGUSER 000283009 EM64L-G09RevD.01 30-Mar-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 280.1488999999998 0 1 AuxInfo=1/0/N:16,21,20,14,13,12,17,11,9,15,10,19,18,7,8,6,5,2,3,4,1/E:(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:35OO1O1OO1O1NNC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s7;s8s9;;s10s11;s9;s11s13;s7;s11;s15;s1s5s15;s4s6s17;s1;s4;s12;s13;s14;s7;s16;s16;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31876.inp" -scrdir="/scratch/" chk=000283009.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 000283009 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 4 5 6 7 7 7 8 9 9 10 11 11 11 12 13 13 14 15 15 16 16 16 17 17 20 20 20 21 21 21 18 20 8 8 19 21 18 19 9 15 25 10 10 13 12 12 14 16 22 14 23 24 17 18 26 27 28 19 29 30 31 32 33 34 35 1.3659 1.4581 1.2176 1.2316 1.3822 1.4531 1.2013 1.2102 1.4106 1.4057 1.049 1.4642 1.4189 1.4195 1.4162 1.3872 1.4165 1.4916 1.098 1.3826 1.0937 1.0934 1.3477 1.5262 1.1004 1.1004 1.0992 1.4668 1.0975 1.0958 1.0959 1.0944 1.0945 1.0948 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 9 9 15 2 2 3 7 7 10 8 8 9 12 12 14 10 10 11 9 9 14 11 11 13 7 7 17 11 11 11 26 26 27 15 15 19 1 1 5 4 4 6 1 1 1 30 30 31 4 4 4 33 33 34 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 15 25 25 3 10 10 10 13 13 9 12 12 14 16 16 11 22 22 14 23 23 13 24 24 17 18 18 26 27 28 27 28 28 19 29 29 5 15 15 6 17 17 30 31 32 31 32 32 33 34 35 34 35 35 116.5351 116.1689 125.5768 117.0053 116.537 123.4266 118.4243 118.1479 120.7533 120.9826 118.1797 123.4713 116.5428 119.9858 118.7958 121.38 119.8227 121.0791 118.2102 120.7107 120.9153 119.5687 119.4886 121.0196 119.2679 119.7112 126.441 111.3792 122.178 111.464 111.4421 112.8407 107.288 106.7126 106.7612 123.9775 121.9077 114.0921 125.0811 107.6703 127.1647 121.5356 108.0143 130.4466 102.2241 108.4153 110.292 112.0158 112.2508 111.224 109.3322 102.5208 109.8492 112.0649 110.6687 112.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 21 21 19 19 19 15 15 25 25 9 9 25 25 2 2 3 3 7 7 13 13 7 7 10 10 8 8 9 9 14 14 16 16 12 12 16 16 12 12 12 14 14 14 9 9 23 23 7 7 18 18 7 7 17 17 15 15 29 29 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 20 20 20 19 19 21 21 21 9 9 9 9 15 15 15 15 10 10 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 5 15 30 31 32 6 17 33 34 35 10 13 10 13 17 18 17 18 9 12 9 12 8 12 8 12 14 23 14 23 11 22 11 22 10 22 10 22 13 24 13 24 26 27 28 26 27 28 11 24 11 24 19 29 19 29 1 5 1 5 4 6 4 6 7.3004 -175.8335 -169.921 71.6289 -50.3706 -0.3225 179.0603 -65.1425 175.7983 56.4804 -155.425 27.976 13.4158 -163.1832 20.874 -158.6349 -148.0134 32.4777 171.4399 -8.5313 -8.9369 171.0919 1.7171 -178.3126 178.4094 -1.6203 178.1933 0.1076 1.509 -176.5767 -179.5403 0.5141 0.4874 -179.4582 0.7925 -179.2633 -179.6633 0.281 -0.9203 178.6655 179.5282 -0.8859 121.4965 -118.6696 1.437 -58.9639 60.87 -179.0234 -0.2473 -179.8313 177.8399 -1.7441 179.6002 1.4323 -0.9402 -179.108 -82.7718 94.0099 97.695 -85.5233 171.9626 -8.7287 -9.7411 169.5676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10154 LenP2D= 31997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.30D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00325 0.00873 0.00988 0.01019 0.01315 0.01504 0.01545 0.01579 0.01617 0.01745 0.01757 0.01926 0.01950 0.02008 0.02040 0.02082 0.02110 0.02146 0.02150 0.02605 0.04201 0.04354 0.05196 0.06127 0.07194 0.07275 0.09413 0.10133 0.10202 0.10622 0.10668 0.15314 0.15820 0.15897 0.15998 0.15999 0.16000 0.16001 0.16001 0.16009 0.16023 0.16034 0.16039 0.16120 0.16420 0.20494 0.22330 0.22995 0.23520 0.23631 0.23849 0.24788 0.24926 0.24937 0.24997 0.25005 0.25097 0.25161 0.25601 0.27284 0.29435 0.30998 0.32812 0.33348 0.33635 0.33685 0.33797 0.33861 0.34102 0.34162 0.34166 0.34248 0.34267 0.34292 0.34329 0.34416 0.34494 0.35908 0.37530 0.37738 0.38132 0.38562 0.41032 0.41259 0.42411 0.43582 0.44918 0.46275 0.47542 0.48477 0.51057 0.52116 0.55707 0.68174 0.88004 0.95791 0.99091 1.02399 RFO step: Lambda=-1.00800705D-06. 1 2 3 0.00252389 0.00000640 0.00000000 0.00000557 0.00000023 0.00000023 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 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 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 2.61005 2.80588 2.43501 2.48466 2.65887 2.79611 2.36257 2.38272 2.64549 2.63280 1.96569 2.76816 2.72151 2.69714 2.68224 2.65173 2.69598 2.86463 2.06638 2.64569 2.06235 2.07216 2.60302 2.87676 2.09012 2.09010 2.08342 2.77041 2.06237 2.07545 2.08331 2.08366 2.08495 2.07694 2.08496 2.01588 2.00954 2.26645 1.95307 2.06213 2.12613 2.08162 2.07540 2.10976 2.14261 2.02989 2.13440 2.02868 2.12010 2.04784 2.12457 2.11066 2.11808 2.05024 2.11486 2.11953 2.07909 2.08328 2.13025 2.08051 2.07235 2.21737 1.95371 2.11210 1.94052 1.94139 1.94714 1.86899 1.88071 1.88174 2.12912 2.12645 2.02725 2.18673 1.92963 2.16441 2.13771 1.91383 2.23146 1.82838 1.89468 1.92791 1.94415 1.94572 1.92059 1.92556 1.82997 1.92697 1.93816 1.90156 1.94116 0.18841 -3.02543 -3.04060 1.16394 -0.94333 -0.01610 -3.13876 -1.08742 3.10776 1.01546 -2.86296 0.32652 0.21696 -2.87674 0.33212 -2.80736 -2.74457 0.39913 2.98055 -0.16457 -0.16968 2.96838 0.00678 -3.13110 3.10345 -0.03443 3.11654 0.02980 0.02079 -3.06595 -3.12122 0.01495 0.01688 -3.13014 0.01514 -3.12082 3.14047 0.00451 -0.02908 3.09976 3.12864 -0.02571 2.09413 -2.10776 -0.00586 -1.06430 1.01699 3.11889 0.01081 -3.11809 3.09742 -0.03147 -3.07113 0.10038 0.06818 -3.04350 -1.88297 1.18748 1.26059 -1.95215 -3.02689 0.13493 0.08639 -3.03497 -0.00008 0.00006 -0.00001 -0.00004 -0.00013 0.00000 -0.00017 0.00003 -0.00008 0.00004 0.00001 0.00001 0.00016 -0.00005 0.00013 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00005 0.00006 0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00006 0.00000 0.00002 -0.00006 0.00004 -0.00021 0.00010 0.00011 0.00002 -0.00010 0.00008 0.00012 0.00004 -0.00017 0.00001 0.00001 -0.00002 0.00007 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00008 0.00006 -0.00014 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00009 0.00005 0.00004 0.00006 -0.00005 -0.00002 0.00009 0.00000 -0.00008 0.00003 -0.00006 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00007 0.00002 0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00006 0.00006 -0.00001 0.00002 -0.00004 -0.00001 0.00004 0.00006 0.00002 0.00004 0.00005 0.00003 0.00005 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00011 -0.00007 -0.00014 -0.00010 -0.00002 -0.00012 0.00001 -0.00009 -0.00004 -0.00002 -0.00008 -0.00006 0.00005 0.00002 0.00008 0.00009 0.00010 0.00000 0.00007 0.00004 0.00000 0.00002 0.00001 0.00006 -0.00010 0.00003 -0.00008 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00011 -0.00002 -0.00002 -0.00002 -0.00012 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00007 0.00001 0.00006 -0.00006 0.00002 0.00007 -0.00004 -0.00003 -0.00005 0.00012 -0.00008 -0.00013 -0.00001 0.00014 -0.00001 -0.00001 0.00003 -0.00007 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00002 0.00009 -0.00010 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00003 -0.00011 0.00002 0.00008 -0.00016 0.00000 0.00000 -0.00001 0.00005 -0.00002 -0.00003 0.00007 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00084 -0.00134 -0.00057 -0.00061 -0.00060 0.00016 -0.00015 0.00016 0.00015 0.00014 0.00021 0.00039 0.00062 0.00079 0.00039 0.00040 -0.00003 -0.00002 0.00055 0.00071 0.00037 0.00053 0.00046 0.00029 0.00030 0.00013 -0.00029 -0.00018 -0.00012 -0.00001 -0.00021 -0.00012 -0.00006 0.00004 -0.00003 -0.00013 0.00001 -0.00009 0.00004 -0.00001 0.00000 -0.00004 0.00010 0.00008 0.00009 0.00014 0.00012 0.00013 0.00004 0.00009 -0.00007 -0.00003 -0.00048 -0.00006 -0.00049 -0.00007 -0.00177 -0.00392 -0.00175 -0.00391 0.00015 -0.00018 -0.00025 -0.00058 -0.00005 -0.00001 0.00003 -0.00042 -0.00016 -0.00001 -0.00023 -0.00010 0.00002 0.00005 -0.00007 -0.00019 0.00025 -0.00009 0.00028 0.00000 -0.00002 -0.00001 -0.00006 0.00004 0.00001 0.00001 0.00006 0.00010 0.00005 0.00002 0.00003 0.00012 -0.00003 -0.00001 0.00006 -0.00002 0.00002 0.00000 0.00000 0.00047 0.00004 -0.00002 0.00010 -0.00008 -0.00042 0.00020 0.00022 0.00003 -0.00030 0.00028 0.00021 0.00024 -0.00045 0.00006 -0.00001 -0.00005 0.00019 -0.00008 -0.00011 -0.00001 0.00005 -0.00006 -0.00007 0.00002 0.00005 0.00012 -0.00032 0.00020 0.00006 0.00008 0.00006 -0.00003 -0.00013 -0.00006 0.00008 -0.00008 0.00000 0.00028 -0.00019 -0.00013 0.00005 -0.00007 0.00002 0.00023 -0.00054 0.00019 -0.00006 0.00014 0.00003 -0.00004 -0.00007 -0.00004 -0.00001 0.00008 0.00008 0.00040 -0.00029 0.00811 0.00832 0.00851 0.00006 0.00015 -0.00135 -0.00128 -0.00131 0.00191 0.00168 0.00173 0.00150 -0.00186 -0.00133 -0.00168 -0.00114 -0.00047 -0.00025 -0.00073 -0.00051 0.00034 0.00011 0.00055 0.00031 0.00002 0.00023 -0.00020 0.00002 -0.00043 -0.00030 -0.00021 -0.00008 -0.00001 -0.00015 0.00012 -0.00002 0.00012 0.00008 -0.00001 -0.00005 -0.00203 -0.00198 -0.00195 -0.00190 -0.00185 -0.00182 -0.00001 0.00003 -0.00022 -0.00018 -0.00045 -0.00061 -0.00103 -0.00119 0.00051 -0.00015 0.00101 0.00035 -0.00080 -0.00070 -0.00065 -0.00056 0.00000 0.00000 0.00011 -0.00033 -0.00006 -0.00001 -0.00016 -0.00006 0.00001 0.00007 -0.00006 -0.00014 0.00015 -0.00005 0.00020 0.00001 -0.00006 0.00000 -0.00006 0.00003 0.00001 0.00000 0.00006 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00039 0.00004 0.00003 0.00004 -0.00006 -0.00036 0.00017 0.00019 -0.00002 -0.00018 0.00020 0.00008 0.00023 -0.00031 0.00005 -0.00002 -0.00003 0.00012 -0.00005 -0.00007 -0.00001 0.00006 -0.00007 -0.00004 0.00002 0.00002 0.00014 -0.00023 0.00009 0.00004 0.00006 0.00004 -0.00002 -0.00010 -0.00003 -0.00002 -0.00007 0.00008 0.00012 -0.00019 -0.00013 0.00003 -0.00002 -0.00001 0.00020 -0.00048 0.00018 -0.00005 0.00014 -0.00001 -0.00004 -0.00008 -0.00002 0.00000 0.00005 0.00008 0.00124 -0.00163 0.00754 0.00772 0.00791 0.00022 0.00000 -0.00120 -0.00114 -0.00117 0.00213 0.00207 0.00235 0.00230 -0.00147 -0.00092 -0.00171 -0.00116 0.00008 0.00046 -0.00036 0.00003 0.00080 0.00040 0.00084 0.00044 -0.00028 0.00005 -0.00032 0.00001 -0.00065 -0.00042 -0.00027 -0.00004 -0.00004 -0.00028 0.00012 -0.00012 0.00015 0.00007 -0.00001 -0.00009 -0.00193 -0.00190 -0.00186 -0.00176 -0.00173 -0.00169 0.00004 0.00012 -0.00029 -0.00021 -0.00093 -0.00067 -0.00153 -0.00126 -0.00126 -0.00407 -0.00075 -0.00356 -0.00065 -0.00088 -0.00090 -0.00114 2.61004 2.80588 2.43512 2.48433 2.65882 2.79610 2.36241 2.38266 2.64550 2.63287 1.96563 2.76803 2.72166 2.69708 2.68244 2.65174 2.69592 2.86463 2.06632 2.64571 2.06236 2.07216 2.60308 2.87676 2.09014 2.09010 2.08343 2.77041 2.06235 2.07544 2.08335 2.08363 2.08495 2.07694 2.08494 2.01627 2.00959 2.26649 1.95311 2.06206 2.12577 2.08179 2.07559 2.10974 2.14243 2.03009 2.13448 2.02891 2.11980 2.04789 2.12455 2.11063 2.11820 2.05019 2.11479 2.11952 2.07915 2.08321 2.13021 2.08053 2.07237 2.21751 1.95347 2.11220 1.94056 1.94145 1.94719 1.86896 1.88061 1.88171 2.12910 2.12638 2.02734 2.18685 1.92944 2.16429 2.13775 1.91381 2.23146 1.82858 1.89420 1.92809 1.94410 1.94586 1.92059 1.92552 1.82990 1.92695 1.93816 1.90161 1.94124 0.18965 -3.02707 -3.03306 1.17166 -0.93541 -0.01588 -3.13875 -1.08862 3.10662 1.01429 -2.86084 0.32859 0.21931 -2.87445 0.33065 -2.80829 -2.74628 0.39797 2.98063 -0.16411 -0.17004 2.96841 0.00758 -3.13070 3.10429 -0.03399 3.11626 0.02985 0.02047 -3.06595 -3.12186 0.01453 0.01661 -3.13018 0.01510 -3.12110 3.14060 0.00439 -0.02892 3.09983 3.12863 -0.02580 2.09220 -2.10966 -0.00773 -1.06607 1.01526 3.11720 0.01084 -3.11797 3.09713 -0.03168 -3.07206 0.09971 0.06666 -3.04476 -1.88423 1.18341 1.25984 -1.95571 -3.02754 0.13405 0.08549 -3.03611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000054 0.009695 0.002524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.777504e-06 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 1 1 2 3 4 4 5 6 7 7 7 8 9 9 10 11 11 11 12 13 13 14 15 15 16 16 16 17 17 20 20 20 21 21 21 18 20 8 8 19 21 18 19 9 15 25 10 10 13 12 12 14 16 22 14 23 24 17 18 26 27 28 19 29 30 31 32 33 34 35 1.3812 1.4848 1.2885 1.3148 1.407 1.4796 1.2502 1.2609 1.3999 1.3932 1.0402 1.4648 1.4402 1.4273 1.4194 1.4032 1.4267 1.5159 1.0935 1.4 1.0913 1.0965 1.3775 1.5223 1.106 1.106 1.1025 1.466 1.0914 1.0983 1.1024 1.1026 1.1033 1.0991 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 18 19 9 9 15 2 2 3 7 7 10 8 8 9 12 12 14 10 10 11 9 9 14 11 11 13 7 7 17 11 11 11 26 26 27 15 15 19 1 1 5 4 4 6 1 1 1 30 30 31 4 4 4 33 33 34 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 15 25 25 3 10 10 10 13 13 9 12 12 14 16 16 11 22 22 14 23 23 13 24 24 17 18 18 26 27 28 27 28 28 19 29 29 5 15 15 6 17 17 30 31 32 31 32 32 33 34 35 34 35 35 115.5014 115.1384 129.8583 111.9026 118.1511 121.8183 119.2682 118.9116 120.8805 122.7627 116.3039 122.2922 116.2345 121.473 117.3325 121.7288 120.932 121.3571 117.4699 121.1723 121.4401 119.1232 119.363 122.0546 119.2047 118.7368 127.0462 111.9391 121.0146 111.1837 111.2336 111.5631 107.085 107.7566 107.8155 121.9897 121.8365 116.1531 125.2906 110.5598 124.0117 122.482 109.6542 127.8535 104.7582 108.5573 110.4611 111.3914 111.4818 110.0419 110.3262 104.8497 110.4073 111.0484 108.9511 111.2203 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 20 20 18 18 18 21 21 19 19 19 15 15 25 25 9 9 25 25 2 2 3 3 7 7 13 13 7 7 10 10 8 8 9 9 14 14 16 16 12 12 16 16 12 12 12 14 14 14 9 9 23 23 7 7 18 18 7 7 17 17 15 15 29 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 18 18 20 20 20 19 19 21 21 21 9 9 9 9 15 15 15 15 10 10 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 5 15 30 31 32 6 17 33 34 35 10 13 10 13 17 18 17 18 9 12 9 12 8 12 8 12 14 23 14 23 11 22 11 22 10 22 10 22 13 24 13 24 26 27 28 26 27 28 11 24 11 24 19 29 19 29 1 5 1 5 4 6 4 10.7953 -173.3445 -174.2134 66.6888 -54.0486 -0.9225 -179.8375 -62.3046 178.0615 58.1818 -164.0356 18.7082 12.4309 -164.8253 19.0291 -160.8501 -157.2524 22.8684 170.773 -9.4292 -9.722 170.0758 0.3884 -179.399 177.8146 -1.9727 178.5643 1.7072 1.1911 -175.666 -178.8325 0.8566 0.967 -179.3438 0.8675 -178.8101 179.9359 0.2583 -1.666 177.603 179.2578 -1.4733 119.9847 -120.766 -0.336 -60.9801 58.2692 178.6992 0.6191 -178.6531 177.4689 -1.8034 -175.9627 5.7512 3.9065 -174.3795 -107.8863 68.0375 72.2262 -111.85 -173.4281 7.7311 4.9497 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001 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 0 280.1488999999998 AuxInfo=1/0/N:16,21,20,14,13,12,17,11,9,15,10,19,18,7,8,6,5,2,3,4,1/E:(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:35OO1O1OO1O1NNC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s7;s8s9;;s10s11;s9;s11s13;s7;s11;s15;s1s5s15;s4s6s17;s1;s4;s12;s13;s14;s7;s16;s16;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.280741 0.000000 4.232062 2.156695 0.000000 4.940000 8.340913 7.135486 0.000000 2.279227 7.108428 5.148303 4.814916 0.000000 3.332889 8.365013 6.689246 2.263828 3.223493 0.000000 2.999506 4.156252 2.613357 4.754130 3.232122 4.419555 0.000000 5.175107 1.217556 1.231588 7.288534 5.906626 7.212784 2.948002 0.000000 4.390240 3.611377 2.834969 5.131382 4.452438 5.360083 1.410635 2.539463 0.000000 5.268173 2.307288 2.315639 6.401265 5.607073 6.656595 2.459698 1.464222 1.418898 0.000000 7.221642 4.075406 4.745182 6.809401 7.114848 7.722052 4.252063 3.742391 2.841821 2.441021 0.000000 6.642285 2.689414 3.560216 7.124942 6.835513 7.717010 3.749458 2.450104 2.455126 1.416240 1.387242 0.000000 5.251174 4.740232 4.243005 4.692626 4.881319 5.384896 2.463035 3.808456 1.419521 2.435290 2.436437 2.797395 0.000000 6.600517 4.918366 5.003787 5.636419 6.230660 6.635695 3.727434 4.262669 2.437852 2.800826 1.416466 2.413262 1.382556 0.000000 2.336809 5.476223 3.841079 3.590897 2.446936 3.015475 1.405695 4.285115 2.504631 3.749104 5.205278 4.937113 3.014543 4.383835 0.000000 8.709348 5.014598 6.060928 7.940385 8.554768 9.059847 5.743470 4.958108 4.333212 3.816190 1.491616 2.510837 3.792904 2.516502 6.664291 0.000000 3.234233 6.240758 4.880478 2.305636 3.296299 2.432994 2.458185 5.118673 3.054400 4.353330 5.316505 5.318191 3.065108 4.313566 1.347656 6.671932 0.000000 1.365928 6.306716 4.349994 4.324740 1.201261 2.880892 2.422700 5.111509 3.757248 4.873624 6.541713 6.164010 4.366790 5.746664 1.526218 8.015875 2.517188 0.000000 3.596696 7.659505 6.195532 1.382190 3.520546 1.210231 3.810986 6.536195 4.511954 5.819652 6.671400 6.763931 4.386536 5.567026 2.485400 7.963657 1.466813 2.981225 0.000000 1.458099 7.392625 5.269247 5.968317 2.730560 4.001871 4.351449 6.339486 5.760121 6.582286 8.601484 7.978326 6.622236 7.981530 3.708615 10.092849 4.546572 2.402362 4.611147 0.000000 5.837416 9.759533 8.487945 1.453063 5.653285 2.669965 6.115378 8.703589 6.571841 7.850185 8.214577 8.572192 6.108063 7.009090 4.860651 9.290501 3.663058 5.313982 2.406933 6.631961 0.000000 7.392539 2.327422 3.832246 8.142083 7.731962 8.699590 4.620632 2.612145 3.437724 2.163708 2.164714 1.098040 3.895231 3.419667 5.875786 2.744560 6.316032 7.036075 7.768020 8.682972 9.587925 0.000000 5.057214 5.723919 4.943489 3.912834 4.377951 4.643663 2.697773 4.707203 2.177963 3.428951 3.422982 3.890395 1.093716 2.143913 2.738250 4.659823 2.540164 4.005362 3.656868 6.371131 5.267775 4.988190 0.000000 7.350818 5.984226 6.080594 5.704065 6.778491 6.946995 4.606839 5.355605 3.426440 3.894122 2.171678 3.400951 2.146014 1.093378 5.051835 2.714289 4.773825 6.396590 5.848639 8.714758 6.973754 4.321972 2.463019 0.000000 2.770881 3.763478 1.851898 5.607125 3.372441 4.974126 1.049036 2.573298 2.105766 2.639792 4.815456 4.042749 3.374121 4.528352 2.096212 6.289162 3.307140 2.560998 4.547854 3.980577 6.915369 4.732947 3.713097 5.481742 0.000000 9.105720 5.721972 6.735469 7.778256 9.012222 9.137223 6.224193 5.649222 4.834627 4.465906 2.153346 3.250424 4.139223 2.830969 6.989409 1.100366 6.789061 8.423148 7.984111 10.528796 9.062589 3.525058 4.891417 2.762627 6.862505 0.000000 9.211223 5.738669 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3.345078 0.000000 3.280143 4.219985 2.611277 4.826782 3.043329 4.366054 0.000000 5.567446 1.288549 1.314826 7.533183 5.405491 7.263912 2.941495 0.000000 4.644668 3.694693 2.877673 5.334038 4.285605 5.363631 1.399935 2.544390 0.000000 5.611120 2.377344 2.395174 6.686713 5.300806 6.723600 2.470513 1.464849 1.440161 0.000000 7.522129 4.135096 4.843696 7.232577 7.047271 7.862510 4.301325 3.759593 2.901713 2.461012 0.000000 6.972483 2.733417 3.643384 7.499967 6.591550 7.829198 3.771772 2.449207 2.494630 1.419382 1.403235 0.000000 5.448237 4.810574 4.291560 4.953080 4.957381 5.418122 2.481827 3.806447 1.427264 2.435745 2.472964 2.814851 0.000000 6.824096 4.975798 5.069369 6.007293 6.296426 6.731993 3.757944 4.259718 2.466123 2.797501 1.426651 2.417185 1.400038 0.000000 2.387864 5.563705 3.811435 3.649650 2.451466 2.978074 1.393220 4.296272 2.529998 3.795563 5.317310 5.010125 3.090029 4.482802 0.000000 9.029682 5.077054 6.182595 8.439143 8.526522 9.252180 5.817165 4.996191 4.417452 3.859412 1.515898 2.550365 3.857506 2.560582 6.807338 0.000000 3.084910 6.485451 4.989298 2.348730 3.459964 2.451067 2.480086 5.266950 3.141010 4.509052 5.513605 5.506672 3.148913 4.453731 1.377461 6.906128 0.000000 1.381177 6.257323 4.158703 4.320652 1.250219 2.759353 2.417303 5.007650 3.767064 4.854853 6.635825 6.179285 4.480787 5.870303 1.522318 8.141824 2.525028 0.000000 3.212833 7.895268 6.256139 1.407015 3.762706 1.260882 3.808148 6.664687 4.585907 5.965398 6.894708 6.961715 4.486228 5.739244 2.487227 8.239888 1.466038 2.940424 0.000000 1.484808 7.818584 5.601763 5.484263 2.770036 3.531056 4.607097 6.706079 6.001645 6.905998 8.900768 8.297291 6.827159 8.212309 3.761723 10.415025 4.428258 2.424492 4.241168 0.000000 5.262672 10.133456 8.622418 1.479638 5.992326 2.726769 6.178305 8.948915 6.775277 8.143520 8.675594 8.972648 6.382079 7.413062 4.906674 9.848264 3.713917 5.270219 2.436761 5.969989 0.000000 7.729237 2.329785 3.897045 8.527138 7.388781 8.811622 4.623847 2.594249 3.463017 2.154581 2.180189 1.093479 3.907498 3.426288 5.927610 2.788973 6.506171 7.004946 7.969740 9.006530 10.003882 0.000000 5.192695 5.797007 4.983138 4.102875 4.646433 4.637040 2.725394 4.707453 2.178141 3.431131 3.451560 3.904907 1.091348 2.156283 2.822879 4.716477 2.549137 4.185061 3.698506 6.529445 5.473196 4.997566 0.000000 7.526131 6.046100 6.143566 6.079722 6.942409 7.035258 4.632842 5.355545 3.447655 3.893616 2.182738 3.412545 2.153765 1.096538 5.148633 2.762434 4.885112 6.545454 6.008163 8.904140 7.398379 4.341438 2.462577 0.000000 3.245474 3.723958 1.750815 5.683184 3.021695 4.951147 1.040199 2.468011 2.031810 2.552578 4.773681 3.963191 3.341140 4.487417 2.095367 6.267768 3.357777 2.542545 4.572026 4.412222 6.978011 4.627197 3.716335 5.446211 0.000000 9.389534 5.772127 6.854496 8.359643 9.079953 9.437072 6.297697 5.680360 4.917911 4.503091 2.175550 3.280188 4.211977 2.890217 7.161144 1.106042 7.067769 8.581868 8.339920 10.822514 9.734108 3.556187 4.963352 2.843349 6.840668 0.000000 9.527533 5.821737 6.800047 8.796495 8.782417 9.559876 6.299507 5.677524 4.925083 4.506427 2.176172 3.285147 4.206792 2.873119 7.237093 1.106036 7.322479 8.525619 8.593818 10.873808 10.158418 3.561795 4.935575 2.796047 6.783435 1.779169 0.000000 9.538460 4.757414 6.226360 9.314951 9.072684 10.032097 6.313339 4.956975 4.940549 4.081506 2.177594 2.664375 4.649604 3.479037 7.428309 1.102497 7.659916 8.700180 9.046620 10.898992 10.751228 2.443980 5.600815 3.831969 6.609449 1.783986 1.784649 0.000000 4.052360 6.370912 5.224878 2.446821 4.446200 3.360526 2.800472 5.238564 2.976775 4.280591 4.885977 5.059533 2.659130 3.786087 2.162047 6.185832 1.091360 3.530388 2.179629 5.449079 3.924784 6.080583 2.094975 4.128979 3.773029 6.220993 6.643125 6.986319 0.000000 2.059539 8.179102 6.036234 5.871807 3.820185 4.139806 5.251747 7.146476 6.619763 7.443074 9.490140 8.833477 7.493068 8.857283 4.445848 10.995498 5.002851 3.298844 4.773768 1.098279 6.277572 9.492875 7.241561 9.572798 5.014359 11.347277 11.535034 11.440962 5.945412 0.000000 2.112328 8.659399 6.443923 5.215857 2.893184 3.042578 5.120447 7.489266 6.484696 7.530835 9.353904 8.884753 7.128095 8.528020 4.079222 10.856809 4.524075 2.742545 4.016209 1.102439 5.479194 9.670144 6.671487 9.113868 5.089387 11.240054 11.240593 11.424484 5.589180 1.817917 0.000000 2.136602 7.597774 5.333127 6.360231 2.624507 4.344738 4.724487 6.532673 6.114537 6.885481 8.999577 8.294331 7.055079 8.413259 4.129172 10.512027 5.039402 2.680451 5.038996 1.102626 6.921065 8.931312 6.853371 9.164955 4.333214 11.020782 10.936010 10.928189 6.058981 1.819051 1.806746 0.000000 4.983904 10.359677 8.738297 2.130906 6.046142 2.740394 6.446821 9.184542 7.202745 8.530151 9.305828 9.464534 7.003902 8.115691 5.125947 10.541839 4.079003 5.268286 2.742700 5.518289 1.103308 10.456727 6.172240 8.210329 7.133434 10.449352 10.922471 11.389381 4.436409 5.669050 5.017166 6.542558 0.000000 6.229003 10.677818 9.330119 2.056900 6.994503 3.794448 6.880632 9.540057 7.315293 8.646539 8.931965 9.349159 6.778126 7.660715 5.698166 9.991936 4.404604 6.231806 3.319767 7.004149 1.099072 10.378789 5.877961 7.528114 7.735727 9.760001 10.301730 10.924994 4.365974 7.256830 6.553834 7.968830 1.815568 0.000000 5.508155 10.544093 8.948062 2.131924 5.860929 2.674234 6.443204 9.316061 7.070248 8.487548 8.992133 9.325858 6.626161 7.671315 5.144465 10.166609 4.060631 5.352440 2.713782 6.075001 1.103311 10.383084 5.634747 7.605317 7.237996 10.122413 10.371086 11.100961 4.399187 6.516143 5.430330 6.949020 1.795896 1.817438 0.000000 0.4377383 0.1736667 0.1317261 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= 230 230 231 231 231 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10055 LenP2D= 31630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.60D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1062.68315673780 -1062.72077751285 -0.037620775045 -1060.56693803730 2.153839475551 -1062.90315164651 -2.336213609219 -1063.08581604292 -0.182664396406 -1062.90291861837 0.182897424554 -1063.17342514963 -0.270506531258 -1063.21546477038 -0.042039620750 -1063.21951126801 -0.004046497639 -1063.22236317201 -0.002851903993 -1063.22243529517 -0.000072123165 -1063.22244141529 -0.000006120117 -1063.22247830101 -0.000036885722 -1063.22246980512 0.000008495896 -1063.22248157868 -0.000011773567 -1063.22248095607 0.000000622613 -1063.22248167710 -0.000000721029 -1063.22248179490 -0.000000117806 -1063.22248180086 -0.000000005960 -1063.22248180132 -0.000000000451 -1063.22248180138 -0.000000000061 -1063.22248180143 -0.000000000058 -1063.22248180 22 1.059801576350e+03 -5.804688742757e+03 2.023304594627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.03774446e-01 1.53136270e+00 1.87310323e-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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006237931 -0.001979931 0.015175289 -0.085911758 -0.030229355 0.035571090 0.076340549 -0.058416709 -0.016427262 -0.016812237 0.012953885 0.005885178 0.024702466 0.008285080 -0.066257130 0.059271669 -0.041392703 -0.019516602 0.007092166 -0.002112570 0.001364765 0.009428007 0.072248080 -0.016596669 0.014047489 -0.015935144 -0.002141766 -0.009298459 0.014099257 -0.001611826 -0.002148180 0.005530438 -0.000055301 -0.003983008 -0.012567706 0.003248066 0.011158505 0.000816235 -0.002184184 -0.004125043 0.005455260 -0.000303823 -0.008050020 -0.021380736 -0.014077974 -0.012170914 0.005862395 0.001033488 0.000337119 0.021062942 0.010855756 -0.027507196 0.007252721 0.056162473 -0.053087142 0.020653126 0.010950081 0.000928795 -0.007212596 0.005628952 -0.001925815 0.005451497 0.001704682 0.003003636 0.000790729 -0.000733129 -0.000793530 -0.001924671 0.000229855 0.000283130 0.001581046 -0.000992470 -0.004575594 0.014394555 0.001186964 0.000769854 0.003651382 0.001623832 -0.000375011 0.002628711 -0.003285873 -0.001156904 -0.002891045 0.000854716 0.001700952 -0.002975711 -0.002386870 0.005053084 -0.004913555 -0.001369081 0.004944504 -0.000457815 -0.001293162 0.001628613 -0.003148181 -0.004807066 0.006349129 -0.000534251 0.003375805 0.005416199 0.004200836 0.001754698 0.005702878 0.001154505 -0.002565505 0.085911758 0.021104245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.25042823276 -1063.25050578554 -0.000077552781 -1063.25050039750 0.000005388045 -1063.25050703376 -0.000006636260 -1063.25050909997 -0.000002066212 -1063.25049677246 0.000012327505 -1063.25051115211 -0.000014379648 -1063.25051070265 0.000000449462 -1063.25051121309 -0.000000510443 -1063.25051122196 -0.000000008871 -1063.25051122239 -0.000000000430 -1063.25051122256 -0.000000000166 -1063.25051122256 -0.000000000001 -1063.25051122 13 1.058523429423e+03 -5.765441399652e+03 2.004559244171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.13242 0.85925 0.95532 0.88923 1.09618 1.14012 1.17499 0.28956 0.33286 0.36932 1.13276 0.85882 0.99155 0.93207 0.95616 1.29507 1.03604 0.23089 0.40733 0.35625 1.13272 0.85889 0.98283 0.94415 1.01107 1.19865 1.08798 0.25348 0.38507 0.40085 1.13242 0.85926 0.95198 0.90042 1.08675 1.10870 1.21344 0.29717 0.31070 0.42390 1.13257 0.85910 0.98090 0.86014 1.15555 1.14861 1.06147 0.40140 0.38611 0.21499 1.13253 0.85916 0.97403 0.86442 1.15095 1.15525 1.07013 0.30795 0.38491 0.36343 1.15909 0.83111 0.82074 0.76730 0.95251 1.04105 1.13516 0.06555 0.22997 0.45282 1.15965 0.83049 0.89081 0.65501 0.94054 0.99706 0.97214 0.05889 0.17804 0.29570 1.17436 0.81401 0.76443 0.32938 0.85042 0.92360 0.80256 -0.07677 -0.08071 0.16678 1.17430 0.81390 0.75714 0.38682 0.94269 0.77052 0.87946 -0.10719 -0.05139 0.22559 1.17440 0.81404 0.75764 0.38627 0.90610 0.90903 0.76435 -0.18506 -0.22200 0.19863 1.17437 0.81395 0.75295 0.59219 0.93257 0.93173 0.75634 0.20548 0.17553 0.22035 1.17432 0.81405 0.75155 0.54045 0.95530 0.89520 0.78517 0.13100 0.03654 0.24052 1.17442 0.81398 0.75525 0.58407 0.91494 0.94395 0.74278 0.02365 0.19054 0.22490 1.17439 0.81407 0.77131 0.30065 0.82863 0.92249 0.81114 -0.07007 -0.04769 0.10096 1.17418 0.81433 0.72284 0.73587 0.88429 0.92253 0.92970 0.17112 0.22299 0.22320 1.17426 0.81409 0.74550 0.55106 0.89739 0.91316 0.84213 0.13879 0.14120 0.23530 1.17458 0.81380 0.80067 0.31197 0.80481 0.80754 0.83965 0.12889 0.15463 0.07413 1.17461 0.81391 0.80179 0.25361 0.91412 0.77727 0.76124 0.06487 0.07825 0.12812 1.17437 0.81432 0.75301 0.67840 0.80063 0.86137 0.96773 0.11820 0.14609 0.18462 1.17437 0.81432 0.75136 0.67113 0.71439 0.93789 0.97765 0.06932 0.19099 0.20210 0.50679 0.20127 0.51281 0.21146 0.51414 0.24271 0.46340 0.17132 0.50672 0.25651 0.50683 0.25701 0.51030 0.25449 0.50940 0.20560 0.51306 0.25278 0.50791 0.23102 0.50882 0.24534 0.50998 0.24931 0.51319 0.25451 0.50946 0.24817 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 O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.239264 -0.196932 -0.255700 -0.284738 -0.200837 -0.262752 -0.455288 0.021668 0.331947 0.208152 0.496603 -0.555461 -0.324098 -0.368485 0.394117 -0.801047 -0.452888 0.089331 0.232217 -0.498734 -0.503505 0.291942 0.275727 0.243153 0.365285 0.236770 0.236154 0.235208 0.285001 0.234163 0.261072 0.245833 0.240710 0.232306 0.242371 0.00000 -1.92841248e-01 2.02323351e+00 5.76058523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4902 5.1425 1.4642 5.3693 -104.9798 -115.7509 -129.4684 -16.7583 10.4640 -0.7884 11.7532 0.9822 -12.7354 -16.7583 10.4640 -0.7884 25.4997 60.0403 38.1204 75.8448 74.8625 32.7642 -6.4114 11.8986 5.9934 3.6946 -6454.1059 -2580.6689 -469.4189 -181.9042 60.4751 -167.4118 -126.1874 -99.4652 -167.7726 -1368.6665 -1274.3419 -512.1954 19.6858 20.5358 47.3182 0 -1063.2505112 7.354E-9 7.875E-5 8.7382293,0.730206,-9.4684353,-12.459387,7.7796938,-0.5861698 C01 [X(C13H14N2O6)] -0.1928412 2.0232335 0.5760585 @ -0.000038544 0.000169417 -0.000059686 0.000046385 -0.000118619 -0.000047805 -0.000095462 -0.000081312 0.000065744 -0.000059278 -0.000087142 -0.000091147 -0.000121623 -0.000024654 0.000173027 -0.000018917 -0.000085602 -0.000006767 -0.000016446 0.000054663 0.000070908 0.000031041 0.000200903 0.000063703 0.000048084 0.000126512 -0.000070425 -0.000014390 -0.000346692 0.000016431 -0.000042130 -0.000036702 0.000002835 -0.000023014 0.000161071 0.000001776 0.000056249 -0.000069748 0.000032422 -0.000005251 0.000036088 -0.000016940 -0.000116503 -0.000004435 0.000113401 0.000037563 -0.000001242 -0.000008218 -0.000022030 -0.000026422 -0.000076175 0.000281336 0.000041578 -0.000241899 0.000125662 0.000107228 0.000191362 -0.000003407 -0.000108898 0.000020434 0.000017622 0.000015079 -0.000013006 0.000020331 0.000013131 -0.000004285 0.000009328 0.000005878 -0.000003062 -0.000002982 0.000001878 -0.000003950 -0.000046723 0.000010826 -0.000096733 -0.000013948 0.000004982 0.000018202 -0.000004963 0.000017072 -0.000000305 -0.000015899 -0.000000360 -0.000004681 -0.000011964 0.000023364 -0.000018379 -0.000001704 -0.000021430 -0.000010260 0.000001578 0.000033739 0.000015538 0.000011406 0.000004012 -0.000009111 0.000000582 -0.000009366 0.000010332 -0.000008629 0.000000248 -0.000002628 -0.000003360 -0.000005042 -0.000010653 280.1488999999998 AuxInfo=1/0/N:16,21,20,14,13,12,17,11,9,15,10,19,18,7,8,6,5,2,3,4,1/E:(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:35OO1O1OO1O1NNC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s7;s8s9;;s10s11;s9;s11s13;s7;s11;s15;s1s5s15;s4s6s17;s1;s4;s12;s13;s14;s7;s16;s16;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000283009 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H14N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1488999999998 0 1 AuxInfo=1/0/N:16,21,20,14,13,12,17,11,9,15,10,19,18,7,8,6,5,2,3,4,1/E:(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:35OO1O1OO1O1NNC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s7;s8s9;;s10s11;s9;s11s13;s7;s11;s15;s1s5s15;s4s6s17;s1;s4;s12;s13;s14;s7;s16;s16;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-351.inp" -scrdir="/scratch/" chk=000283009-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 000283009 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000354 0.000090 0.139005 0.029170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.256239e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1639.1082336306 238 560 238 77 77 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 35 35 35 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 0 280.1488999999998 AuxInfo=1/0/N:16,21,20,14,13,12,17,11,9,15,10,19,18,7,8,6,5,2,3,4,1/E:(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:35OO1O1OO1O1NNC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s7;s8s9;;s10s11;s9;s11s13;s7;s11;s15;s1s5s15;s4s6s17;s1;s4;s12;s13;s14;s7;s16;s16;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.729946 0.000000 4.611819 2.274994 0.000000 4.475830 8.703154 7.292778 0.000000 2.337924 6.639139 4.502969 5.160153 0.000000 2.906476 8.523941 6.658888 2.339872 3.345078 0.000000 3.280142 4.219985 2.611277 4.826782 3.043329 4.366054 0.000000 5.567445 1.288550 1.314826 7.533183 5.405490 7.263911 2.941495 0.000000 4.644668 3.694693 2.877673 5.334039 4.285604 5.363631 1.399935 2.544389 0.000000 5.611120 2.377345 2.395174 6.686713 5.300806 6.723600 2.470513 1.464849 1.440160 0.000000 7.522128 4.135096 4.843695 7.232577 7.047270 7.862510 4.301324 3.759592 2.901713 2.461012 0.000000 6.972483 2.733417 3.643384 7.499968 6.591550 7.829198 3.771772 2.449207 2.494630 1.419382 1.403234 0.000000 5.448236 4.810574 4.291559 4.953080 4.957381 5.418123 2.481826 3.806447 1.427264 2.435744 2.472964 2.814850 0.000000 6.824096 4.975798 5.069368 6.007294 6.296426 6.731993 3.757944 4.259717 2.466123 2.797500 1.426650 2.417185 1.400039 0.000000 2.387864 5.563706 3.811435 3.649651 2.451467 2.978075 1.393220 4.296271 2.529997 3.795563 5.317309 5.010125 3.090029 4.482802 0.000000 9.029683 5.077054 6.182595 8.439144 8.526522 9.252181 5.817165 4.996190 4.417452 3.859412 1.515899 2.550365 3.857507 2.560582 6.807338 0.000000 3.084909 6.485452 4.989298 2.348731 3.459964 2.451067 2.480085 5.266949 3.141010 4.509052 5.513605 5.506672 3.148913 4.453732 1.377460 6.906129 0.000000 1.381176 6.257322 4.158702 4.320653 1.250219 2.759354 2.417302 5.007649 3.767064 4.854853 6.635824 6.179284 4.480787 5.870303 1.522318 8.141824 2.525028 0.000000 3.212833 7.895268 6.256139 1.407016 3.762706 1.260881 3.808148 6.664687 4.585907 5.965398 6.894708 6.961715 4.486228 5.739245 2.487227 8.239889 1.466038 2.940424 0.000000 1.484808 7.818583 5.601763 5.484263 2.770036 3.531056 4.607097 6.706079 6.001645 6.905998 8.900768 8.297291 6.827159 8.212310 3.761723 10.415025 4.428258 2.424493 4.241168 0.000000 5.262673 10.133455 8.622418 1.479637 5.992326 2.726769 6.178305 8.948914 6.775276 8.143520 8.675593 8.972648 6.382079 7.413062 4.906674 9.848265 3.713917 5.270219 2.436761 5.969990 0.000000 7.729236 2.329784 3.897045 8.527138 7.388780 8.811622 4.623847 2.594248 3.463017 2.154581 2.180189 1.093479 3.907498 3.426288 5.927610 2.788974 6.506171 7.004946 7.969740 9.006530 10.003881 0.000000 5.192695 5.797007 4.983138 4.102876 4.646433 4.637041 2.725394 4.707452 2.178141 3.431130 3.451560 3.904906 1.091348 2.156284 2.822879 4.716477 2.549138 4.185061 3.698506 6.529445 5.473196 4.997566 0.000000 7.526131 6.046101 6.143567 6.079723 6.942409 7.035259 4.632843 5.355545 3.447656 3.893616 2.182738 3.412545 2.153766 1.096538 5.148634 2.762435 4.885113 6.545454 6.008164 8.904141 7.398379 4.341439 2.462577 0.000000 3.245474 3.723958 1.750815 5.683184 3.021695 4.951148 1.040199 2.468010 2.031810 2.552577 4.773680 3.963191 3.341140 4.487418 2.095367 6.267769 3.357777 2.542545 4.572027 4.412222 6.978011 4.627197 3.716335 5.446212 0.000000 9.389534 5.772127 6.854496 8.359644 9.079953 9.437072 6.297698 5.680360 4.917912 4.503091 2.175551 3.280189 4.211978 2.890217 7.161144 1.106042 7.067769 8.581867 8.339920 10.822514 9.734108 3.556188 4.963352 2.843349 6.840668 0.000000 9.527533 5.821738 6.800047 8.796496 8.782417 9.559876 6.299507 5.677524 4.925083 4.506427 2.176172 3.285147 4.206792 2.873119 7.237093 1.106035 7.322479 8.525619 8.593819 10.873809 10.158417 3.561795 4.935575 2.796047 6.783436 1.779168 0.000000 9.538459 4.757414 6.226360 9.314951 9.072684 10.032097 6.313339 4.956975 4.940549 4.081505 2.177594 2.664375 4.649604 3.479036 7.428309 1.102497 7.659916 8.700179 9.046621 10.898991 10.751227 2.443980 5.600815 3.831968 6.609448 1.783986 1.784649 0.000000 4.052360 6.370913 5.224878 2.446822 4.446200 3.360526 2.800472 5.238563 2.976775 4.280591 4.885978 5.059533 2.659131 3.786088 2.162047 6.185833 1.091360 3.530387 2.179629 5.449079 3.924783 6.080583 2.094976 4.128980 3.773029 6.220994 6.643126 6.986319 0.000000 2.059538 8.179102 6.036234 5.871807 3.820185 4.139806 5.251746 7.146475 6.619763 7.443074 9.490139 8.833476 7.493068 8.857282 4.445848 10.995498 5.002850 3.298844 4.773767 1.098278 6.277572 9.492875 7.241561 9.572798 5.014358 11.347277 11.535034 11.440962 5.945411 0.000000 2.112328 8.659399 6.443924 5.215857 2.893184 3.042578 5.120447 7.489266 6.484696 7.530835 9.353903 8.884753 7.128094 8.528020 4.079222 10.856810 4.524075 2.742545 4.016209 1.102439 5.479194 9.670144 6.671488 9.113869 5.089388 11.240054 11.240593 11.424484 5.589180 1.817917 0.000000 2.136602 7.597774 5.333127 6.360232 2.624508 4.344738 4.724487 6.532672 6.114537 6.885481 8.999577 8.294331 7.055079 8.413260 4.129173 10.512028 5.039402 2.680451 5.038996 1.102626 6.921065 8.931312 6.853371 9.164955 4.333215 11.020783 10.936010 10.928189 6.058981 1.819050 1.806746 0.000000 4.983904 10.359677 8.738297 2.130905 6.046142 2.740394 6.446821 9.184541 7.202745 8.530151 9.305828 9.464534 7.003901 8.115691 5.125947 10.541839 4.079003 5.268286 2.742699 5.518289 1.103308 10.456727 6.172240 8.210329 7.133434 10.449351 10.922471 11.389380 4.436408 5.669049 5.017166 6.542558 0.000000 6.229004 10.677818 9.330120 2.056900 6.994503 3.794449 6.880632 9.540057 7.315293 8.646539 8.931965 9.349159 6.778127 7.660716 5.698166 9.991937 4.404605 6.231806 3.319768 7.004149 1.099072 10.378790 5.877962 7.528114 7.735727 9.760002 10.301730 10.924995 4.365974 7.256830 6.553834 7.968830 1.815568 0.000000 5.508155 10.544094 8.948062 2.131924 5.860929 2.674234 6.443203 9.316060 7.070248 8.487547 8.992133 9.325858 6.626161 7.671316 5.144465 10.166610 4.060630 5.352440 2.713782 6.075001 1.103312 10.383084 5.634747 7.605317 7.237996 10.122413 10.371086 11.100961 4.399187 6.516142 5.430329 6.949020 1.795896 1.817438 0.000000 C13H14N2O6 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 0 280.1488999999998 AuxInfo=1/0/N:16,21,20,14,13,12,17,11,9,15,10,19,18,7,8,6,5,2,3,4,1/E:(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:35OO1O1OO1O1NNC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s7;s8s9;;s10s11;s9;s11s13;s7;s11;s15;s1s5s15;s4s6s17;s1;s4;s12;s13;s14;s7;s16;s16;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4377383 0.1736667 0.1317261 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= 11935 NPrTT= 61908 LenC2= 10055 LenP2D= 31630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.60D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 230 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1062.68817638128 -1062.72997217730 -0.041795796017 -1060.64959619045 2.080375986850 -1062.70799670081 -2.058400510366 -1062.69584184016 0.012154860650 -1063.10861814433 -0.412776304169 -1062.74652201638 0.362096127948 -1063.15195930820 -0.405437291818 -1063.17476724043 -0.022807932228 -1063.25008936289 -0.075322122459 -1063.24995547794 0.000133884947 -1063.25041935307 -0.000463875127 -1063.25045203021 -0.000032677144 -1063.25045941098 -0.000007380771 -1063.25046403492 -0.000004623939 -1063.25046388872 0.000000146206 -1063.25046149123 0.000002397489 -1063.25046465762 -0.000003166391 -1063.25046594695 -0.000001289327 -1063.25046597947 -0.000000032527 -1063.25046598049 -0.000000001014 -1063.25046598063 -0.000000000144 -1063.25046598066 -0.000000000025 -1063.25046598063 0.000000000023 -1063.25046598 24 1.058523758050e+03 -5.765442302237e+03 2.004559844576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.40D+03 2.85D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 9.55D+02 9.87D+00. 105 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.10D+00 1.09D-01. 105 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.27D-03 2.94D-03. 85 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.64D-07 5.15D-05. 17 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.38D-11 9.16D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 6.25D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.058 -15.384 220.769 -3.684 7.125 106.157 665.697 -87.251 485.805 -43.917 19.390 212.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3515.500S 2018-03-30T18:22:30.000+02:00 -18.81648 -18.80818 -18.80764 -18.80724 -18.77322 -18.75839 -14.21855 -14.06705 -10.04508 -10.03065 -10.00161 -9.99353 -9.98847 -9.95099 -9.95050 -9.94749 -9.94318 -9.94097 -9.94094 -9.92935 -9.91408 -1.11395 -1.02083 -1.00460 -0.95907 -0.94336 -0.92756 -0.91236 -0.82390 -0.76400 -0.74909 -0.72284 -0.68426 -0.66111 -0.65887 -0.64793 -0.60500 -0.58231 -0.56117 -0.53701 -0.52505 -0.49748 -0.48786 -0.48559 -0.47574 -0.46850 -0.45243 -0.44314 -0.42886 -0.42539 -0.42450 -0.42159 -0.41626 -0.41477 -0.39947 -0.39415 -0.38467 -0.37433 -0.37042 -0.36653 -0.35933 -0.35515 -0.35251 -0.33847 -0.32564 -0.31080 -0.30797 -0.27751 -0.27019 -0.26781 -0.26567 -0.26390 -0.25462 -0.24837 -0.23885 -0.23072 -0.20917 -0.14662 -0.09887 -0.06340 -0.05748 -0.04305 0.01804 0.03866 0.04307 0.04668 0.07080 0.07402 0.08190 0.09351 0.09593 0.10045 0.11912 0.12151 0.13015 0.13518 0.14393 0.14763 0.15966 0.16133 0.16261 0.16740 0.17072 0.17236 0.17332 0.17891 0.19352 0.19649 0.20664 0.21797 0.22556 0.22645 0.23098 0.23442 0.23955 0.24197 0.24671 0.25121 0.26328 0.26610 0.27011 0.28646 0.28920 0.29574 0.30733 0.31164 0.31393 0.32691 0.33256 0.33643 0.34471 0.35694 0.35860 0.36613 0.37513 0.37588 0.38872 0.39024 0.40041 0.40500 0.41261 0.41880 0.43162 0.44870 0.45333 0.46576 0.47032 0.49166 0.49659 0.49725 0.51065 0.51781 0.52921 0.54504 0.55367 0.58561 0.59212 0.59447 0.60080 0.61660 0.62887 0.65325 0.66150 0.67352 0.67961 0.69286 0.70526 0.71961 0.73533 0.74289 0.74658 0.77073 0.77748 0.81052 0.82154 0.83482 0.84238 0.85263 0.86103 0.87485 0.88415 0.89183 0.90105 0.92393 0.93685 0.94917 0.96978 0.97745 1.02169 1.03449 1.04149 1.04298 1.04852 1.05707 1.06335 1.07771 1.09420 1.10062 1.10778 1.12283 1.15737 1.17069 1.20085 1.22034 1.25418 1.27416 1.31048 1.36442 1.37272 1.42476 1.47528 1.56953 1.64893 1.69082 1.70963 1.73644 1.77256 22.25519 22.31908 22.49299 22.50441 22.50776 22.52504 22.53926 22.55354 22.60886 22.64099 22.66903 22.69611 22.75296 31.33865 31.50269 41.44665 41.49225 41.51208 41.52558 41.54494 41.56460 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 O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.239276 -0.196939 -0.255695 -0.284723 -0.200838 -0.262763 -0.455245 0.021662 0.331987 0.208135 0.496781 -0.555530 -0.324067 -0.368621 0.394166 -0.801010 -0.452857 0.089298 0.232267 -0.498713 -0.503533 0.291921 0.275698 0.243181 0.365284 0.236740 0.236142 0.235179 0.284927 0.234155 0.261068 0.245828 0.240717 0.232302 0.242372 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 O O O O O O N N C C C C C C C C C C C C C -0.239276 -0.196939 -0.255695 -0.284723 -0.200838 -0.262763 -0.089961 0.021662 0.331987 0.208135 0.496781 -0.263609 -0.048369 -0.125439 0.394166 -0.092950 -0.167930 0.089298 0.232267 0.242337 0.211859 0.00000 1.45436407e-01 2.08318377e+00 -3.18567281e-01 3.25057831e+02 -1.53836245e+01 2.20768536e+02 -3.68352417e+00 7.12528272e+00 1.06157171e+02 -7.4055 -5.8836 -3.8921 -0.0005 -0.0003 0.0004 22.1557 24.3617 36.4703 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0433 24.2569 36.4459 42.1535 48.7590 71.2161 75.7608 83.1955 101.1727 112.3515 119.1768 133.7641 166.5860 174.5749 184.9220 197.9496 237.4605 247.0297 258.0082 275.8787 308.0547 323.0704 357.6183 372.9690 399.6138 427.6968 462.7913 474.6145 530.8141 556.7218 635.7078 642.6730 661.9186 668.3892 682.1716 701.3113 716.1166 730.2944 746.2621 794.1220 813.4135 829.1681 830.6737 866.8224 890.5338 907.9006 917.0273 935.7562 982.1386 1000.9679 1011.2548 1051.3296 1063.5519 1109.4730 1112.1981 1115.5951 1131.5960 1148.9499 1155.4357 1160.2586 1172.7108 1222.2578 1241.8369 1270.7484 1315.1026 1338.4280 1352.7846 1376.8833 1402.1355 1419.4450 1424.7728 1425.1559 1450.5812 1452.8672 1463.6159 1463.9121 1469.2224 1469.4535 1503.0078 1526.9429 1586.4785 1605.6305 1620.8664 1632.2199 1634.5095 2981.8214 3001.3338 3008.9515 3059.3505 3095.5040 3101.0218 3116.5311 3135.2973 3145.8849 3156.6773 3171.9495 3180.8367 3191.4630 3220.4278 5.8039 5.5963 3.3126 1.2300 4.3173 2.9023 6.7806 1.3801 3.3426 1.3614 2.8819 4.6505 4.7195 6.0431 6.6581 4.8294 3.9930 5.6215 5.0403 5.0965 4.4645 6.0540 4.8567 4.8083 9.5884 3.9983 6.4369 5.5389 3.2193 5.4178 6.7836 5.6082 7.1842 5.7575 5.7233 5.9124 5.2487 6.3571 8.5376 5.2362 1.3695 2.7392 1.8856 1.4261 5.8724 3.4998 1.5224 7.7132 1.3577 1.6455 3.4710 1.5420 3.1436 1.9680 1.3081 1.8777 2.4747 1.4439 1.5190 1.8138 4.0241 1.8264 4.6175 2.2008 2.8614 2.3436 2.8267 3.9592 1.2269 1.2285 1.4509 3.0060 1.0502 1.0497 1.0513 1.0533 1.0454 1.1696 3.1373 2.6976 3.9620 6.4909 4.0468 7.8307 7.1331 1.0379 1.0297 1.0289 1.0976 1.0986 1.1042 1.1052 1.0907 1.1044 1.1052 1.0918 1.0927 1.0925 1.0791 0.0017 0.0019 0.0026 0.0013 0.0060 0.0087 0.0229 0.0056 0.0202 0.0101 0.0241 0.0490 0.0772 0.1085 0.1341 0.1115 0.1327 0.2021 0.1977 0.2285 0.2496 0.3723 0.3660 0.3941 0.9021 0.4309 0.8123 0.7351 0.5344 0.9893 1.6152 1.3647 1.8545 1.5154 1.5692 1.7133 1.5859 1.9976 2.8014 1.9455 0.5339 1.1096 0.7666 0.6313 2.7439 1.6997 0.7543 3.9793 0.7716 0.9714 2.0913 1.0042 2.0951 1.4272 0.9533 1.3769 1.8671 1.1230 1.1948 1.4386 3.2606 1.6076 4.1956 2.0939 2.9157 2.4736 3.0478 4.4224 1.4212 1.4584 1.7353 3.5972 1.3020 1.3055 1.3269 1.3299 1.3295 1.4880 4.1757 3.7057 5.8754 9.8594 6.2640 12.2916 11.2280 5.4369 5.4652 5.4886 6.0530 6.2024 6.2563 6.3246 6.3171 6.4398 6.4885 6.4720 6.5139 6.5561 6.5936 1.8935 1.6251 0.7689 0.1435 0.7596 1.7341 1.9576 0.0312 1.5142 0.9063 0.9162 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