Gaussian 09 GINC-KIMIK2022 CBGUSER 000264582 EM64L-G09RevD.01 26-Feb-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 481.47976999999986 0 1 AuxInfo=1/0/N:18,19,20,21,14,12,17,16,22,15,13,11,10,4,3,2,1,9,8,6,7,5/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,20.1,21.1/rA:30IClClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s8;s5;s2s10;s10;s3s12;s11;s4s13s14;;s9s16;s16;s16;s18;s19;s1s20s21;s12;s8;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16588.inp" -scrdir="/scratch/" chk=000264582.chk nprocshared=4 mem=7GB #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 000264582 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 30 127 35 35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 34.9688527 34.9688527 34.9688527 31.9720718 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 5 3 3 3 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 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 1 2 3 4 5 5 5 5 8 8 9 10 10 11 12 12 13 14 14 16 16 16 17 18 18 19 19 20 20 21 21 22 11 13 15 6 7 8 10 9 24 17 11 12 14 13 23 15 15 25 17 18 19 26 20 27 21 28 22 29 22 30 2.1138 1.7172 1.7069 1.7076 1.4398 1.4369 1.7449 1.739 1.3555 1.0307 1.3058 1.3963 1.4041 1.4029 1.3957 1.1024 1.4054 1.3942 1.0938 1.4773 1.4064 1.4046 1.0985 1.3973 1.089 1.3985 1.0917 1.3942 1.0915 1.3929 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 9 8 5 5 11 2 2 10 10 10 13 3 3 12 11 11 15 4 4 13 17 17 18 9 9 16 16 16 20 16 16 21 18 18 22 19 19 22 1 1 20 5 5 5 5 5 5 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 10 8 10 10 9 24 24 17 11 12 12 10 14 14 13 23 23 12 15 15 15 25 25 13 14 14 18 19 19 16 26 26 20 27 27 21 28 28 22 29 29 22 30 30 20 21 21 120.6337 101.6939 111.094 109.6926 108.6561 103.5736 113.9893 122.7033 122.7584 121.1127 124.6571 116.3065 119.036 121.7934 116.689 121.5176 120.1241 120.2434 119.632 119.9792 119.9521 120.0687 118.798 120.6643 120.5377 119.8235 119.722 120.4544 118.7524 121.4772 119.7661 118.6006 126.0888 115.3097 120.1238 120.2998 119.5754 120.1509 119.9076 119.9415 119.2018 119.8724 120.9258 119.1906 119.7946 121.0148 119.1512 119.2822 121.5666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 10 10 6 6 7 7 8 8 5 24 8 8 5 5 12 12 5 5 11 11 2 2 10 10 10 10 23 23 3 3 12 12 11 11 25 25 18 18 19 19 17 17 19 19 17 17 18 18 16 16 27 27 16 16 28 28 18 18 29 29 19 19 30 30 5 5 5 5 5 5 5 5 5 5 5 5 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 10 10 10 10 10 10 9 9 17 17 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 24 9 24 9 24 11 12 11 12 11 12 17 17 16 26 2 14 2 14 13 23 13 23 15 25 15 25 3 15 3 15 4 14 4 14 4 13 4 13 9 26 9 26 20 27 20 27 21 28 21 28 22 29 22 29 22 30 22 30 1 21 1 21 1 20 1 20 172.7993 -15.4908 -58.39 113.32 57.4547 -130.8353 -25.9075 154.3364 -160.8723 19.3715 82.5509 -97.2052 175.4778 3.773 178.8209 -0.8272 -0.0863 179.8338 179.6637 -0.4162 -179.9252 -0.1961 0.3041 -179.9668 -179.7532 0.2046 0.3227 -179.7194 179.9246 -0.1074 0.1938 -179.8381 -0.0378 179.9811 179.9941 0.0131 179.9021 -0.1169 -0.0558 179.9252 -147.8198 31.8657 32.9476 -147.3669 -179.4488 0.9184 -0.2027 -179.8355 179.3456 -0.6474 0.1207 -179.8724 0.1739 -179.826 179.8094 -0.1906 -0.0116 -179.9741 179.9814 0.0189 179.8891 -0.0645 -0.1109 179.9355 -179.9703 -0.0168 -0.0083 179.9452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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 30 30 30 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= 13366 NPrTT= 65087 LenC2= 10956 LenP2D= 32867. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 3.78D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00827 0.00917 0.01043 0.01732 0.01749 0.01815 0.02022 0.02041 0.02056 0.02065 0.02078 0.02089 0.02093 0.02097 0.02110 0.02115 0.02130 0.02145 0.02147 0.02162 0.02174 0.02267 0.03205 0.04210 0.05116 0.10423 0.10874 0.11753 0.12874 0.14057 0.15933 0.15972 0.15997 0.16000 0.16000 0.16025 0.16110 0.17363 0.18849 0.21048 0.21978 0.22038 0.22853 0.23136 0.23806 0.24299 0.24350 0.24838 0.24990 0.24996 0.25011 0.25072 0.25412 0.25903 0.27203 0.32103 0.33513 0.33921 0.34381 0.34602 0.34612 0.34628 0.34730 0.34959 0.35043 0.35239 0.41637 0.41656 0.41786 0.42018 0.42794 0.44510 0.45049 0.45501 0.45817 0.46051 0.46473 0.46578 0.48175 0.53035 0.61525 0.67874 0.99155 RFO step: Lambda=-8.23969551D-09. 1 2 0.00081927 0.00000017 0.00000007 0.00000002 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 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 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 4.06444 3.40603 3.40455 3.40335 3.06155 3.07205 3.68433 3.58639 2.56918 1.97706 2.49524 2.65791 2.65366 2.66421 2.65924 2.07038 2.67195 2.66448 2.06524 2.76910 2.68696 2.69132 2.09205 2.66635 2.07277 2.65874 2.06802 2.66900 2.06628 2.67689 2.06656 2.11814 1.81132 1.96938 1.95936 1.83860 1.73046 1.94860 1.83891 2.10130 2.11997 2.16096 1.99658 2.12553 2.14715 2.05989 2.07612 2.07965 2.08176 2.12177 2.07414 2.12013 2.08891 2.09101 2.09723 2.09495 2.11578 2.06227 2.10514 2.08123 2.12815 2.07376 2.11369 2.12274 2.04644 2.11133 2.09283 2.07903 2.10662 2.07504 2.10152 2.07888 2.09774 2.10656 2.08421 2.09671 2.10226 2.08632 2.08529 2.11157 -2.86434 -0.55453 -0.54658 1.76323 1.38770 -2.58567 -0.75015 2.37554 -3.09790 0.02779 1.15654 -2.00096 2.71929 0.55020 3.08682 -0.02695 -0.02977 3.11967 3.12886 -0.00488 -3.12065 0.01605 0.00540 -3.14108 -3.13222 0.00722 0.00191 3.14135 -3.14129 -0.00293 0.00531 -3.13952 -0.00235 3.13837 -3.14062 0.00011 3.14116 0.00041 0.00172 -3.13904 -3.11418 0.00076 0.03843 -3.12981 -3.12922 0.01147 0.00170 -3.14081 3.12801 -0.00982 -0.00260 -3.14044 -0.00075 3.14044 -3.14144 -0.00025 0.00254 -3.13768 3.14032 0.00009 -3.14097 0.00067 0.00103 -3.14052 3.14007 -0.00157 -0.00289 3.13865 0.00000 0.00000 -0.00001 -0.00002 0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00010 0.00006 -0.00011 0.00004 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00003 0.00003 -0.00003 -0.00002 -0.00006 -0.00004 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00043 0.00032 0.00044 0.00033 0.00042 0.00031 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00025 -0.00015 -0.00006 0.00007 -0.00005 -0.00005 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00000 0.00002 0.00002 0.00004 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00015 -0.00027 -0.00014 -0.00027 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00004 -0.00009 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00004 -0.00007 0.00002 0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00020 0.00025 0.00021 0.00026 0.00022 0.00028 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00006 0.00007 0.00002 0.00012 0.00013 0.00004 -0.00004 0.00004 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00006 0.00005 -0.00004 0.00003 -0.00003 0.00004 0.00003 0.00005 -0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00008 0.00007 0.00004 0.00003 -0.00005 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00004 -0.00006 0.00010 0.00002 -0.00020 0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 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 0.00006 0.00003 -0.00004 -0.00009 -0.00001 0.00005 0.00000 -0.00002 -0.00004 -0.00005 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -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 0.00062 0.00057 0.00065 0.00059 0.00064 0.00058 0.00003 0.00002 -0.00002 -0.00002 0.00007 0.00006 -0.00018 -0.00013 0.00005 0.00019 0.00000 -0.00009 0.00001 -0.00008 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00008 0.00007 -0.00004 0.00005 -0.00001 0.00008 0.00001 0.00004 -0.00008 -0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00007 -0.00020 -0.00010 -0.00023 -0.00004 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00006 -0.00001 -0.00001 0.00003 4.06442 3.40605 3.40451 3.40329 3.06166 3.07206 3.68413 3.58644 2.56917 1.97706 2.49526 2.65789 2.65367 2.66420 2.65925 2.07038 2.67196 2.66449 2.06524 2.76910 2.68696 2.69132 2.09205 2.66635 2.07277 2.65873 2.06802 2.66900 2.06628 2.67689 2.06656 2.11819 1.81134 1.96934 1.95927 1.83860 1.73050 1.94860 1.83889 2.10127 2.11992 2.16098 1.99655 2.12553 2.14712 2.05990 2.07613 2.07964 2.08177 2.12177 2.07414 2.12013 2.08892 2.09100 2.09723 2.09495 2.11578 2.06227 2.10513 2.08123 2.12815 2.07376 2.11368 2.12274 2.04645 2.11133 2.09283 2.07902 2.10662 2.07504 2.10153 2.07889 2.09773 2.10657 2.08422 2.09671 2.10226 2.08634 2.08529 2.11156 -2.86372 -0.55396 -0.54593 1.76382 1.38834 -2.58509 -0.75013 2.37555 -3.09792 0.02777 1.15661 -2.00090 2.71910 0.55007 3.08688 -0.02675 -0.02978 3.11958 3.12886 -0.00496 -3.12063 0.01605 0.00541 -3.14109 -3.13222 0.00721 0.00200 3.14142 -3.14133 -0.00288 0.00530 -3.13944 -0.00234 3.13841 -3.14070 0.00005 3.14117 0.00039 0.00174 -3.13904 -3.11425 0.00056 0.03833 -3.13004 -3.12926 0.01147 0.00168 -3.14077 3.12802 -0.00982 -0.00262 -3.14046 -0.00071 3.14047 -3.14145 -0.00027 0.00258 -3.13770 3.14036 0.00009 -3.14094 0.00065 0.00106 -3.14053 3.14001 -0.00158 -0.00290 3.13869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.003845 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.426235e-09 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 1 2 3 4 5 5 5 5 8 8 9 10 10 11 12 12 13 14 14 16 16 16 17 18 18 19 19 20 20 21 21 22 11 13 15 6 7 8 10 9 24 17 11 12 14 13 23 15 15 25 17 18 19 26 20 27 21 28 22 29 22 30 2.1508 1.8024 1.8016 1.801 1.6201 1.6257 1.9497 1.8978 1.3596 1.0462 1.3204 1.4065 1.4043 1.4098 1.4072 1.0956 1.4139 1.41 1.0929 1.4653 1.4219 1.4242 1.1071 1.411 1.0969 1.4069 1.0943 1.4124 1.0934 1.4165 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 5 5 9 8 5 5 11 2 2 10 10 10 13 3 3 12 11 11 15 4 4 13 17 17 18 9 9 16 16 16 20 16 16 21 18 18 22 19 19 22 1 1 20 5 5 5 5 5 5 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 10 8 10 10 9 24 24 17 11 12 12 10 14 14 13 23 23 12 15 15 15 25 25 13 14 14 18 19 19 16 26 26 20 27 27 21 28 28 22 29 29 22 30 30 20 21 21 121.3603 103.7809 112.8369 112.2631 105.3442 99.1478 111.6466 105.3615 120.3958 121.4652 123.8139 114.3956 121.7841 123.0228 118.0229 118.9528 119.1551 119.2759 121.5684 118.8396 121.4745 119.6856 119.806 120.1623 120.0316 121.225 118.1592 120.6158 119.2455 121.9337 118.8178 121.1053 121.6239 117.2526 120.9702 119.9102 119.1196 120.7004 118.891 120.4083 119.111 120.1918 120.6971 119.4166 120.1328 120.4505 119.5376 119.4786 120.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 10 10 6 6 7 7 8 8 5 24 8 8 5 5 12 12 5 5 11 11 2 2 10 10 10 10 23 23 3 3 12 12 11 11 25 25 18 18 19 19 17 17 19 19 17 17 18 18 16 16 27 27 16 16 28 28 18 18 29 29 19 19 30 5 5 5 5 5 5 5 5 5 5 5 5 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 10 10 10 10 10 10 9 9 17 17 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 24 9 24 9 24 11 12 11 12 11 12 17 17 16 26 2 14 2 14 13 23 13 23 15 25 15 25 3 15 3 15 4 14 4 14 4 13 4 13 9 26 9 26 20 27 20 27 21 28 21 28 22 29 22 29 22 30 22 30 1 21 1 21 1 20 1 -164.1146 -31.7723 -31.3168 101.0255 79.5096 -148.1481 -42.9805 136.1082 -177.4966 1.5922 66.2648 -114.6465 155.8036 31.5243 176.8618 -1.5439 -1.7059 178.7442 179.2704 -0.2795 -178.8001 0.9198 0.3092 -179.9709 -179.4628 0.4139 0.1097 179.9864 -179.9827 -0.1681 0.304 -179.8814 -0.1349 179.8156 -179.9444 0.0061 179.9753 0.0233 0.0985 -179.8535 -178.4296 0.0434 2.2021 -179.3249 -179.291 0.6569 0.0972 -179.9549 179.2218 -0.5628 -0.1491 -179.9338 -0.0428 179.9342 -179.9912 -0.0141 0.1458 -179.7761 179.9272 0.0053 -179.9643 0.0385 0.0588 -179.9384 179.9129 -0.0899 -0.1655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 481.47976999999986 AuxInfo=1/0/N:18,19,20,21,14,12,17,16,22,15,13,11,10,4,3,2,1,9,8,6,7,5/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,20.1,21.1/rA:30IClClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s8;s5;s2s10;s10;s3s12;s11;s4s13s14;;s9s16;s16;s16;s18;s19;s1s20s21;s12;s8;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.933334 0.000000 8.143284 6.205242 0.000000 9.751392 5.336597 3.106893 0.000000 9.465375 3.290071 5.350057 6.248267 0.000000 10.749059 2.869534 6.507372 6.951206 1.439846 0.000000 9.345091 4.646856 5.236433 6.786319 1.436893 2.499246 0.000000 8.457342 3.765227 6.049568 6.880183 1.744870 2.477125 2.607479 0.000000 7.112603 4.600842 5.497267 6.637239 2.608664 3.699058 3.055638 1.355494 0.000000 9.173037 2.724925 3.996777 4.512203 1.738952 2.626663 2.585965 2.737292 3.074218 0.000000 9.841879 1.717230 4.489227 3.982862 2.781236 3.107707 3.883704 3.514157 3.956769 1.396326 0.000000 8.494331 4.014562 2.691147 3.994843 2.675760 3.837733 2.856893 3.560014 3.405583 1.404119 2.413394 0.000000 8.554757 4.498589 1.706876 2.697849 3.989765 5.015302 4.237979 4.755803 4.463704 2.426249 2.782355 1.395718 0.000000 9.908756 2.661000 3.996643 2.687070 4.077131 4.492093 5.005781 4.736003 4.913750 2.442492 1.402861 2.811381 2.430056 0.000000 9.284272 3.961542 2.698907 1.707629 4.541203 5.276842 5.136400 5.240709 5.115939 2.804588 2.407491 2.426713 1.405434 1.394158 0.000000 4.897091 6.609999 6.252772 7.569970 4.977433 6.086353 5.174417 3.660799 2.394663 5.126842 5.865594 5.033372 5.706117 6.467683 6.386457 0.000000 6.374015 5.512626 6.382860 7.464002 3.853567 4.792746 4.265992 2.317678 1.305787 4.301723 5.021686 4.576954 5.484758 5.875785 6.069894 1.477312 0.000000 4.363829 7.383414 7.197593 8.213860 6.191122 7.192558 6.525208 4.747832 3.598608 6.232259 6.767792 6.187876 6.691417 7.244354 7.200678 1.406427 2.481808 0.000000 4.365381 7.195600 5.594703 7.423233 5.190706 6.482121 5.046415 4.248599 2.913093 5.239714 6.169390 4.788416 5.395832 6.669523 6.314769 1.404554 2.514388 2.431507 0.000000 3.046766 8.556937 7.525334 8.677553 7.341600 8.438323 7.545413 6.017099 4.777794 7.240039 7.790248 6.979626 7.309427 8.100525 7.865389 2.429588 3.769788 1.397267 2.805002 0.000000 3.047712 8.397163 6.011522 7.934949 6.521258 7.842758 6.311076 5.632674 4.286361 6.407010 7.278101 5.776558 6.146921 7.592598 7.065004 2.429340 3.792325 2.805238 1.398476 2.432506 0.000000 2.113788 8.995082 6.976209 8.537220 7.464885 8.704561 7.436351 6.367982 5.034065 7.299173 8.000781 6.786061 7.053615 8.244225 7.791159 2.783304 4.260298 2.407664 2.407504 1.394157 1.392921 0.000000 8.139747 4.902180 2.841715 4.862272 2.796589 4.121084 2.428754 3.638621 3.324673 2.178562 3.417164 1.102406 2.164446 3.913747 3.424084 4.820280 4.473524 6.090981 4.338514 6.815030 5.308160 6.464611 0.000000 8.961298 3.983564 7.057001 7.699736 2.459703 2.666438 3.357487 1.030668 2.100366 3.587495 4.146500 4.546152 5.713353 5.412460 6.076147 4.068804 2.600887 4.979805 4.870091 6.330042 6.245215 6.848640 4.658159 0.000000 10.612111 2.795706 4.864439 2.848384 4.955324 5.151692 5.990286 5.520506 5.769442 3.432435 2.174765 3.905183 3.424294 1.093807 2.165584 7.247104 6.638368 7.891575 7.559514 8.745284 8.448755 8.988074 5.007553 6.074121 0.000000 6.897072 5.780715 7.425525 8.297416 4.382258 5.055620 4.919045 2.667282 2.145127 5.018627 5.600045 5.496599 6.429736 6.530978 6.894138 2.185557 1.098485 2.703549 3.407154 4.074850 4.573018 4.818488 5.453895 2.505927 7.193663 0.000000 5.199665 7.251574 7.882587 8.570145 6.403066 7.228250 6.924696 4.823438 3.888590 6.501037 6.876970 6.668761 7.193465 7.398114 7.539951 2.170153 2.690070 1.089041 3.420943 2.154177 3.894264 3.394331 6.696425 4.855812 7.936876 2.510148 0.000000 5.208015 6.904478 5.069731 7.176427 4.549380 5.907516 4.179252 3.902345 2.674227 4.688984 5.788053 4.140641 4.889507 6.364405 5.964222 2.166491 2.738319 3.421102 1.091709 3.896710 2.161386 3.398970 3.510748 4.646977 7.339597 3.729376 4.324270 0.000000 3.120333 9.262973 8.410128 9.348455 8.284538 9.316991 8.568904 6.893253 5.714572 8.147052 8.586692 7.936809 8.193281 8.836260 8.640502 3.418160 4.640172 2.159405 3.896521 1.091520 3.422463 2.167771 7.838337 7.118939 9.393449 4.774788 2.478439 4.988229 0.000000 3.124213 8.998716 5.855970 8.091252 6.956413 8.339099 6.556555 6.287853 4.972319 6.793248 7.746109 5.974546 6.269911 7.994134 7.308330 3.417315 4.671760 3.897041 2.159894 3.423520 1.091805 2.167828 5.379890 6.983133 8.898025 5.518064 4.986069 2.485874 4.326873 0.000000 0.2190249 0.0601878 0.0520263 -18.76753 -14.07199 -14.06554 -10.01207 -10.00874 -10.00194 -9.97805 -9.96594 -9.96225 -9.96014 -9.95630 -9.93427 -9.92727 -9.92600 -9.92582 -9.92198 -9.22537 -9.21996 -9.21806 -7.96011 -7.05096 -7.04564 -7.04385 -7.03737 -7.03614 -7.03176 -7.03082 -7.03006 -7.02861 -5.97989 -5.97702 -5.97567 -1.12289 -0.99755 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AuxInfo=1/0/N:18,19,20,21,14,12,17,16,22,15,13,11,10,4,3,2,1,9,8,6,7,5/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,20.1,21.1/rA:30IClClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s8;s5;s2s10;s10;s3s12;s11;s4s13s14;;s9s16;s16;s16;s18;s19;s1s20s21;s12;s8;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.335239 0.000000 9.966359 6.434172 0.000000 11.555448 5.501704 3.288218 0.000000 9.693814 3.445832 5.526695 6.486307 0.000000 11.121492 3.301174 6.742721 7.306918 1.620104 0.000000 9.203065 5.006945 5.256017 7.017341 1.625656 2.829978 0.000000 8.578326 3.515818 6.494272 7.120232 1.949665 2.816163 2.974144 0.000000 7.235587 4.551113 6.256965 7.221463 2.757741 3.993324 3.165262 1.359552 0.000000 9.859863 2.826655 4.077863 4.592170 1.897834 2.934816 2.806659 2.929075 3.438584 0.000000 10.576530 1.802395 4.632296 4.082665 2.924202 3.463184 4.142518 3.493291 4.168323 1.406504 0.000000 9.532373 4.135595 2.769809 4.111052 2.788410 4.033381 2.922589 3.894307 3.989678 1.404259 2.455777 0.000000 9.966564 4.632596 1.801610 2.807647 4.123448 5.239965 4.313570 5.053721 5.071291 2.424373 2.830854 1.407210 0.000000 10.968411 2.761158 4.123541 2.761935 4.217762 4.817060 5.218235 4.753156 5.213755 2.426052 1.409837 2.828929 2.453134 0.000000 10.677609 4.082678 2.811594 1.800973 4.685404 5.555070 5.281799 5.402794 5.593954 2.791571 2.439642 2.439306 1.413934 1.409980 0.000000 4.980626 6.728746 7.521892 8.688138 5.122901 6.363685 5.105585 3.686786 2.426916 5.646766 6.320327 5.865359 6.722127 7.122750 7.300260 0.000000 6.445585 5.520628 7.348043 8.274044 3.992181 5.060303 4.294886 2.337951 1.320426 4.733739 5.343802 5.253671 6.258036 6.334699 6.735160 1.465343 0.000000 4.428896 7.831516 8.873195 9.944179 6.411149 7.527243 6.419487 4.827809 3.701273 7.010379 7.596478 7.278904 8.103009 8.389763 8.619536 1.421876 2.490944 0.000000 4.429503 7.087646 6.606835 8.108528 5.282457 6.734439 4.979755 4.260793 2.902197 5.517118 6.317518 5.389890 6.104232 6.936419 6.837103 1.424187 2.526508 2.449951 0.000000 3.100961 9.054060 9.380770 10.605722 7.573849 8.791688 7.409677 6.111488 4.889690 8.046658 8.670268 8.129707 8.839052 9.338542 9.414177 2.465228 3.793866 1.410972 2.834701 0.000000 3.103409 8.411408 7.259613 8.895668 6.635802 8.114955 6.192705 5.666861 4.308012 6.774162 7.564878 6.479895 7.038638 8.047710 7.803114 2.460451 3.811933 2.828112 1.406943 2.461974 0.000000 2.150807 9.299527 8.649902 10.120044 7.658428 9.038166 7.301302 6.449729 5.119426 7.933443 8.645312 7.773262 8.360411 9.176176 9.040856 2.829822 4.294815 2.434066 2.438000 1.412376 1.416547 0.000000 9.152661 4.989238 2.921818 4.996738 2.831451 4.198227 2.336706 4.045797 3.959654 2.162633 3.437274 1.095598 2.189709 3.924178 3.444028 5.676179 5.180735 7.095401 5.088801 7.878054 6.119039 7.446454 0.000000 9.057927 3.871508 7.473458 8.046540 2.444683 2.760610 3.455827 1.046218 2.093401 3.759419 4.228701 4.810001 6.010664 5.558445 6.319442 4.092728 2.645172 5.033373 4.897969 6.392559 6.280915 6.911154 4.913453 0.000000 11.658869 2.879223 4.985218 2.879269 5.097697 5.498547 6.226557 5.458249 5.987634 3.420823 2.174937 3.921785 3.441657 1.092878 2.173668 7.832375 7.020516 9.023291 7.730600 9.982905 8.822324 9.882380 5.017054 6.183968 0.000000 7.005005 5.664862 8.322347 9.028685 4.454139 5.218578 4.950815 2.619719 2.121811 5.367991 5.829337 6.081751 7.114295 6.901070 7.473843 2.204203 1.107066 2.679249 3.498168 4.088169 4.663790 4.887334 6.073861 2.514205 7.487900 0.000000 5.267786 7.879739 9.655271 10.533806 6.660195 7.582999 6.834008 4.925926 4.021270 7.403152 7.892940 7.851174 8.735477 8.773789 9.159894 2.186369 2.704683 1.096863 3.447382 2.168000 3.924959 3.425263 7.728993 4.922729 9.339564 2.421814 0.000000 5.278617 6.492503 5.554801 7.211360 4.553360 6.097653 4.171608 3.865712 2.583707 4.628258 5.523820 4.360344 5.076199 6.103910 5.903231 2.175300 2.742905 3.437723 1.094350 3.928991 2.176176 3.435117 4.025388 4.653093 6.970432 3.836332 4.347398 0.000000 3.170688 9.925418 10.459524 11.610549 8.545156 9.690564 8.414809 7.003457 5.846085 9.070701 9.647291 9.201897 9.908998 10.323950 10.444017 3.454537 4.666617 2.176733 3.928130 1.093430 3.454188 2.183382 8.961546 7.187974 10.924449 4.767954 2.494660 5.022415 0.000000 3.168614 8.873585 6.853555 8.709234 7.035044 8.587070 6.446672 6.311662 4.974880 6.997454 7.834876 6.486124 6.902822 8.181772 7.749291 3.450977 4.696202 3.921683 2.172595 3.452002 1.093576 2.184644 6.064509 7.016049 8.989077 5.629324 5.018524 2.509840 4.357531 0.000000 0.2069641 0.0501054 0.0440000 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 252 252 252 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 13366 NPrTT= 65087 LenC2= 10623 LenP2D= 31542. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 4.71D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 247 247 247 248 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2547.56990925109 -2547.40609348997 0.163815761123 -2547.92149848152 -0.515404991551 -2547.92761298688 -0.006114505367 -2548.14925269032 -0.221639703434 -2548.16804669904 -0.018794008726 -2548.17353089665 -0.005484197607 -2548.17411241220 -0.000581515545 -2548.17417898946 -0.000066577264 -2548.17418175673 -0.000002767274 -2548.17418292362 -0.000001166887 -2548.17418312267 -0.000000199046 -2548.17418312973 -0.000000007059 -2548.17418313216 -0.000000002434 -2548.17418313242 -0.000000000258 -2548.17418313260 -0.000000000183 -2548.17418313251 0.000000000089 -2548.17418313 17 2.534108285457e+03 -1.058007596754e+04 3.214884804910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488056. IVT= 238921 IEndB= 238921 NGot= 939524096 MDV= 279877406 LenX= 279877406 LenY= 279804604 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.75992108e-01 2.40536224e-01 -1.36074799e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 53 17 17 17 16 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 0.009992305 0.008207687 0.002110680 -0.016040893 -0.027987729 -0.034060321 0.017863049 0.032281795 0.032229307 -0.008634897 0.044042918 -0.014739401 0.062342008 0.053836981 -0.087228161 -0.131800460 -0.123100282 -0.066635785 0.039346597 0.005203344 0.190784671 0.033879960 -0.003504089 -0.017478462 0.003024771 0.000795016 0.002732891 -0.000614162 0.055330762 -0.005672958 0.003987857 0.016267844 0.006437486 0.005722634 -0.001909503 0.008706637 -0.009633007 -0.026278417 -0.015952746 -0.000506292 -0.001687734 0.000188675 0.003443861 -0.027473475 0.005224071 -0.010894819 -0.012703891 -0.004738474 0.010561914 0.010882251 0.002209398 0.001906896 -0.003831152 -0.002029612 -0.005246615 0.002814207 0.007040928 0.006953173 -0.001670216 -0.012924263 -0.006507753 0.003492001 0.013286378 0.008587538 0.006292370 0.000161598 -0.002962498 -0.000411230 -0.004761394 -0.009492389 -0.000538846 0.001838034 0.000301045 -0.000959030 0.000740638 -0.005658759 -0.004884033 -0.004399580 -0.000309197 -0.002527433 -0.004035166 -0.001620140 -0.001236735 0.000655744 0.001258637 0.000678892 -0.000791290 0.000749633 0.000577728 0.001100479 0.190784671 0.034095425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2548.26564881893 -2548.26566238067 -0.000013561740 -2548.26565826045 0.000004120217 -2548.26566258077 -0.000004320322 -2548.26566270410 -0.000000123327 -2548.26566272213 -0.000000018030 -2548.26566272468 -0.000000002550 -2548.26566272514 -0.000000000460 -2548.26566272526 -0.000000000113 -2548.26566272531 -0.000000000052 -2548.26566273 10 2.531791854554e+03 -1.035801495783e+04 3.105715556828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488056. IVT= 238921 IEndB= 238921 NGot= 939524096 MDV= 279877406 LenX= 279877406 LenY= 279804604 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.741833 -100.740172 -100.738309 -88.321011 -18.793553 -18.793115 -14.089699 -14.070017 -10.021362 -10.019370 -10.015148 -9.997533 -9.971909 -9.971524 -9.971388 -9.970391 -9.944775 -9.936279 -9.935967 -9.934759 -9.929888 -9.220686 -9.218993 -9.217139 -7.912303 -7.046979 -7.045438 -7.043491 -7.032658 -7.031818 -7.030796 -7.030131 -7.029022 -7.028302 -5.932188 -5.930480 -5.929389 -1.003273 -0.958243 -0.907688 -0.877559 -0.838431 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03629 0.95904 0.81996 0.96869 1.04265 0.46558 0.69964 0.81719 0.01636 0.02538 0.02985 0.74386 1.22398 0.97516 1.00935 1.09907 0.92219 1.80232 1.79391 1.79074 0.22730 0.22761 0.22809 0.91823 0.81507 0.77258 0.94133 0.75954 0.71330 0.74385 1.22399 0.97499 1.00968 1.09670 0.92128 1.80234 1.79329 1.79147 0.22745 0.22778 0.22808 0.91705 0.80602 0.78145 0.94747 0.75313 0.72596 0.74385 1.22399 0.97498 1.00976 1.09662 0.92170 1.79990 1.78425 1.80294 0.22767 0.22859 0.22700 0.88574 0.68992 0.92940 0.90315 0.59007 0.92886 0.74109 1.22729 0.97877 1.00414 1.15208 0.58667 1.79715 1.79682 1.79585 0.20937 0.20899 0.20902 0.69792 0.69958 0.68703 0.43824 0.42603 0.37313 1.13290 0.85884 0.98519 1.01734 1.04392 1.00395 1.20246 0.40255 0.37561 0.47780 1.13288 0.85884 0.98470 1.01238 1.14992 1.24069 0.86321 0.46285 0.49505 0.30215 1.15971 0.83060 0.85978 0.88315 0.93430 1.00173 0.98357 0.18731 0.23964 0.39906 1.15976 0.83031 0.88974 0.73791 0.88703 1.03568 0.97750 -0.05829 0.24200 0.27547 1.17441 0.81388 0.74397 0.57471 0.85647 0.81010 0.91039 0.17001 -0.00811 -0.10065 1.17444 0.81393 0.74112 0.71393 0.84858 0.86406 0.83803 0.16085 0.02191 -0.03017 1.17437 0.81399 0.75546 0.54712 0.80547 0.88037 0.93388 0.18929 -0.10886 0.20856 1.17442 0.81396 0.74067 0.66826 0.86037 0.86177 0.83379 0.16539 0.01410 -0.05385 1.17436 0.81405 0.75504 0.50531 0.82372 0.87662 0.92148 0.19920 -0.06000 0.15800 1.17447 0.81394 0.74652 0.66411 0.83237 0.79931 0.91273 0.16076 0.00275 -0.02269 1.17437 0.81402 0.76025 0.40217 0.90441 0.86421 0.83733 -0.15428 -0.06926 0.00983 1.17437 0.81415 0.76528 0.52213 0.86176 0.88587 0.84806 0.02427 0.22432 0.23058 1.17440 0.81405 0.75459 0.55146 0.90781 0.86888 0.83015 0.04214 0.21278 0.21724 1.17439 0.81402 0.75606 0.55725 0.94443 0.84632 0.81625 0.15555 0.11208 0.16536 1.17440 0.81410 0.75755 0.51387 0.94188 0.84634 0.82369 0.12174 0.03284 0.13066 1.17441 0.81408 0.75764 0.51879 0.89192 0.88072 0.83731 -0.11542 0.19011 0.20279 1.17457 0.81402 0.75022 0.66282 0.82268 0.84199 0.84697 0.08235 0.15432 0.19711 0.49668 0.17616 0.48315 0.21244 0.50438 0.20223 0.51216 0.26595 0.51397 0.25240 0.51050 0.21580 0.51317 0.23322 0.51292 0.23387 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 I Cl Cl Cl S 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 0.119375 0.036373 0.028008 0.031601 0.970842 -0.500567 -0.502680 -0.478856 0.022873 0.054826 -0.146685 -0.199649 -0.078892 -0.167793 -0.084268 0.456970 -0.350783 -0.373499 -0.341702 -0.157075 -0.152354 -0.347064 0.327162 0.304413 0.293394 0.221886 0.233626 0.273695 0.253610 0.253212 0.00000 5.77586668e-01 2.13509482e-01 -1.33860489e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4681 0.5427 -3.4024 3.7451 -171.8486 -172.1051 -170.6303 -16.6717 0.7593 10.6924 -0.3206 -0.5771 0.8977 -16.6717 0.7593 10.6924 -27.7483 -173.3538 -43.1030 43.9053 -33.2536 -52.2783 -17.3518 -45.0189 -38.1760 30.2317 -15411.8731 -4326.0874 -1608.1558 125.8819 -335.6754 139.1915 -282.6976 -286.9235 -317.9897 -3382.6079 -2825.4466 -964.9000 -32.4138 -68.2712 42.3044 0 -2548.2656627 4.627E-9 9.676E-6 -0.2383854,-0.4290515,0.6674369,-12.3950003,0.5645497,7.9495112 C01 [X(C13H8Cl3I1N2O2S1)] 0.5775867 0.2135095 -1.3386049 @ -0.000000282 -0.000000981 -0.000004529 -0.000001047 -0.000002751 0.000002967 -0.000000583 -0.000008598 -0.000008359 0.000006628 -0.000016753 0.000006047 0.000048685 0.000012632 0.000004185 -0.000034456 -0.000031429 -0.000008087 0.000007488 0.000003226 -0.000002253 -0.000006921 0.000014948 0.000019257 -0.000018647 -0.000003025 0.000000155 -0.000011257 0.000009460 -0.000012758 0.000002760 0.000008315 0.000003643 0.000005304 -0.000004420 0.000003275 0.000007507 0.000011167 0.000013484 -0.000001323 -0.000005345 0.000003805 -0.000009054 0.000024741 -0.000004154 -0.000001909 0.000000480 0.000000158 0.000003907 -0.000010304 0.000004223 0.000000754 -0.000004704 -0.000000533 0.000000230 0.000002254 -0.000002214 -0.000002697 0.000002403 -0.000002375 -0.000000047 -0.000003293 -0.000001729 0.000005681 -0.000001295 -0.000003122 0.000000100 0.000001808 0.000001664 0.000002892 0.000001557 0.000002501 -0.000001239 0.000000152 0.000002669 -0.000002814 0.000002014 -0.000005875 -0.000001089 0.000000012 -0.000002657 0.000001045 -0.000000306 -0.000002263 -0.000000543 -0.000002181 -0.000004310 0.000000926 0.000000215 -0.000002813 481.47976999999986 AuxInfo=1/0/N:18,19,20,21,14,12,17,16,22,15,13,11,10,4,3,2,1,9,8,6,7,5/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,20.1,21.1/rA:30IClClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s8;s5;s2s10;s10;s3s12;s11;s4s13s14;;s9s16;s16;s16;s18;s19;s1s20s21;s12;s8;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000264582 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H8Cl3IN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 481.47976999999986 0 1 AuxInfo=1/0/N:18,19,20,21,14,12,17,16,22,15,13,11,10,4,3,2,1,9,8,6,7,5/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,20.1,21.1/rA:30IClClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s8;s5;s2s10;s10;s3s12;s11;s4s13s14;;s9s16;s16;s16;s18;s19;s1s20s21;s12;s8;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17535.inp" -scrdir="/scratch/" chk=000264582-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264582 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 30 127 35 35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 34.9688527 34.9688527 34.9688527 31.9720718 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 5 3 3 3 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 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| 0.000101 0.000037 0.058010 0.022327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.713045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2172.2419019880 269 603 269 95 95 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 30 30 30 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 0 481.47976999999986 AuxInfo=1/0/N:18,19,20,21,14,12,17,16,22,15,13,11,10,4,3,2,1,9,8,6,7,5/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,20.1,21.1/rA:30IClClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s8;s5;s2s10;s10;s3s12;s11;s4s13s14;;s9s16;s16;s16;s18;s19;s1s20s21;s12;s8;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.335239 0.000000 9.966359 6.434172 0.000000 11.555449 5.501704 3.288217 0.000000 9.693814 3.445832 5.526696 6.486306 0.000000 11.121492 3.301174 6.742722 7.306918 1.620104 0.000000 9.203065 5.006945 5.256017 7.017340 1.625657 2.829978 0.000000 8.578325 3.515818 6.494272 7.120232 1.949665 2.816164 2.974144 0.000000 7.235587 4.551113 6.256966 7.221464 2.757741 3.993324 3.165262 1.359552 0.000000 9.859863 2.826655 4.077863 4.592169 1.897834 2.934816 2.806659 2.929075 3.438585 0.000000 10.576530 1.802396 4.632296 4.082665 2.924202 3.463184 4.142518 3.493291 4.168323 1.406504 0.000000 9.532373 4.135595 2.769809 4.111052 2.788409 4.033381 2.922588 3.894307 3.989678 1.404258 2.455776 0.000000 9.966563 4.632595 1.801611 2.807647 4.123448 5.239964 4.313569 5.053721 5.071290 2.424373 2.830853 1.407210 0.000000 10.968412 2.761158 4.123542 2.761935 4.217762 4.817060 5.218235 4.753157 5.213756 2.426053 1.409836 2.828929 2.453134 0.000000 10.677609 4.082677 2.811594 1.800973 4.685404 5.555070 5.281798 5.402794 5.593954 2.791571 2.439641 2.439306 1.413934 1.409979 0.000000 4.980626 6.728745 7.521892 8.688138 5.122900 6.363685 5.105585 3.686785 2.426916 5.646766 6.320326 5.865358 6.722126 7.122750 7.300259 0.000000 6.445586 5.520628 7.348043 8.274044 3.992181 5.060303 4.294886 2.337951 1.320426 4.733739 5.343801 5.253671 6.258035 6.334699 6.735160 1.465344 0.000000 4.428896 7.831516 8.873195 9.944180 6.411149 7.527243 6.419487 4.827809 3.701273 7.010379 7.596477 7.278904 8.103009 8.389763 8.619536 1.421877 2.490944 0.000000 4.429503 7.087646 6.606835 8.108528 5.282457 6.734439 4.979755 4.260792 2.902198 5.517118 6.317518 5.389891 6.104232 6.936420 6.837103 1.424187 2.526509 2.449952 0.000000 3.100961 9.054059 9.380770 10.605722 7.573849 8.791688 7.409677 6.111488 4.889689 8.046658 8.670267 8.129707 8.839051 9.338542 9.414176 2.465228 3.793867 1.410972 2.834701 0.000000 3.103409 8.411408 7.259614 8.895668 6.635802 8.114955 6.192704 5.666860 4.308012 6.774162 7.564877 6.479896 7.038638 8.047711 7.803114 2.460451 3.811933 2.828112 1.406942 2.461974 0.000000 2.150807 9.299526 8.649902 10.120044 7.658429 9.038167 7.301302 6.449729 5.119426 7.933444 8.645311 7.773262 8.360411 9.176176 9.040856 2.829823 4.294816 2.434067 2.438000 1.412376 1.416548 0.000000 9.152662 4.989238 2.921818 4.996738 2.831452 4.198227 2.336706 4.045798 3.959654 2.162633 3.437274 1.095598 2.189709 3.924178 3.444027 5.676179 5.180735 7.095401 5.088801 7.878054 6.119039 7.446455 0.000000 9.057928 3.871507 7.473458 8.046539 2.444682 2.760610 3.455827 1.046217 2.093400 3.759419 4.228700 4.810000 6.010663 5.558445 6.319441 4.092728 2.645172 5.033373 4.897969 6.392559 6.280915 6.911155 4.913453 0.000000 11.658869 2.879223 4.985218 2.879269 5.097697 5.498548 6.226557 5.458250 5.987634 3.420823 2.174937 3.921785 3.441657 1.092878 2.173667 7.832375 7.020516 9.023291 7.730600 9.982905 8.822324 9.882380 5.017054 6.183968 0.000000 7.005005 5.664862 8.322347 9.028684 4.454139 5.218578 4.950814 2.619718 2.121810 5.367990 5.829336 6.081750 7.114294 6.901070 7.473842 2.204202 1.107065 2.679248 3.498167 4.088169 4.663790 4.887334 6.073861 2.514205 7.487899 0.000000 5.267786 7.879739 9.655272 10.533806 6.660195 7.583000 6.834009 4.925926 4.021270 7.403153 7.892940 7.851174 8.735477 8.773790 9.159894 2.186370 2.704683 1.096863 3.447383 2.168000 3.924959 3.425263 7.728994 4.922729 9.339564 2.421815 0.000000 5.278617 6.492503 5.554801 7.211361 4.553360 6.097653 4.171608 3.865712 2.583708 4.628258 5.523819 4.360344 5.076199 6.103911 5.903231 2.175300 2.742906 3.437723 1.094350 3.928991 2.176175 3.435117 4.025388 4.653093 6.970432 3.836332 4.347399 0.000000 3.170689 9.925417 10.459524 11.610549 8.545156 9.690564 8.414810 7.003456 5.846085 9.070700 9.647290 9.201897 9.908997 10.323950 10.444016 3.454537 4.666617 2.176733 3.928130 1.093430 3.454188 2.183382 8.961546 7.187975 10.924448 4.767954 2.494660 5.022415 0.000000 3.168614 8.873584 6.853555 8.709234 7.035043 8.587070 6.446671 6.311661 4.974880 6.997453 7.834875 6.486124 6.902822 8.181772 7.749291 3.450977 4.696202 3.921683 2.172594 3.452002 1.093576 2.184644 6.064508 7.016049 8.989076 5.629324 5.018524 2.509839 4.357531 0.000000 C13H8Cl3IN2O2S 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 0 481.47976999999986 AuxInfo=1/0/N:18,19,20,21,14,12,17,16,22,15,13,11,10,4,3,2,1,9,8,6,7,5/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,20.1,21.1/rA:30IClClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s8;s5;s2s10;s10;s3s12;s11;s4s13s14;;s9s16;s16;s16;s18;s19;s1s20s21;s12;s8;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2069641 0.0501054 0.0440000 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= 13366 NPrTT= 65087 LenC2= 10623 LenP2D= 31542. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 4.71D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 246 247 248 248 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2547.63168567010 -2546.96577048429 0.665915185809 -2547.40060451774 -0.434834033449 -2546.76191671374 0.638687803996 -2548.02245109147 -1.260534377728 -2548.07611726367 -0.053666172204 -2548.25677123842 -0.180653974747 -2548.25421822973 0.002553008690 -2548.26494605390 -0.010727824166 -2548.26546614272 -0.000520088822 -2548.26559864764 -0.000132504918 -2548.26561720208 -0.000018554449 -2548.26561935642 -0.000002154339 -2548.26562054136 -0.000001184932 -2548.26562062436 -0.000000083000 -2548.26562062870 -0.000000004344 -2548.26562063049 -0.000000001786 -2548.26562063053 -0.000000000040 -2548.26562063057 -0.000000000040 -2548.26562063052 0.000000000047 -2548.26562063 20 2.531791836539e+03 -1.035801450262e+04 3.105715143461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=669488488. IVT= 239353 IEndB= 239353 NGot= 939524096 MDV= 279876974 LenX= 279876974 LenY= 279804172 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523523 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=669258652. 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.78D-14 1.08D-09 XBig12= 1.34D+03 2.47D+01. AX will form 93 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.78D-14 1.08D-09 XBig12= 3.67D+02 3.22D+00. 90 vectors produced by pass 2 Test12= 1.78D-14 1.08D-09 XBig12= 2.05D+00 2.32D-01. 90 vectors produced by pass 3 Test12= 1.78D-14 1.08D-09 XBig12= 2.81D-03 7.85D-03. 88 vectors produced by pass 4 Test12= 1.78D-14 1.08D-09 XBig12= 1.41D-06 1.37D-04. 29 vectors produced by pass 5 Test12= 1.78D-14 1.08D-09 XBig12= 2.32D-10 2.50D-06. 3 vectors produced by pass 6 Test12= 1.78D-14 1.08D-09 XBig12= 4.03D-14 3.40D-08. 1 vectors produced by pass 7 Test12= 1.78D-14 1.08D-09 XBig12= 1.81D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 484 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.099 34.498 282.013 -0.420 24.451 163.281 731.225 128.925 578.489 -0.386 85.250 370.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2788.900S 2018-02-26T18:32:53.000+01:00 -100.74184 -100.74018 -100.73831 -88.32100 -18.79355 -18.79312 -14.08969 -14.07003 -10.02137 -10.01937 -10.01516 -9.99752 -9.97191 -9.97153 -9.97139 -9.97040 -9.94478 -9.93628 -9.93597 -9.93476 -9.92990 -9.22069 -9.21900 -9.21714 -7.91230 -7.04698 -7.04544 -7.04349 -7.03266 -7.03182 -7.03080 -7.03014 -7.02902 -7.02830 -5.93218 -5.93048 -5.92939 -1.00328 -0.95825 -0.90769 -0.87756 -0.83843 -0.81428 -0.81367 -0.78934 -0.77868 -0.73785 -0.71725 -0.70471 -0.70288 -0.65987 -0.64472 -0.61074 -0.59980 -0.57914 -0.56964 -0.55108 -0.51077 -0.50685 -0.49729 -0.48576 -0.46472 -0.45666 -0.44741 -0.43320 -0.42856 -0.42258 -0.42055 -0.41396 -0.40108 -0.39771 -0.39435 -0.38808 -0.38281 -0.35966 -0.35437 -0.33316 -0.33046 -0.32517 -0.31413 -0.30598 -0.30426 -0.29659 -0.29304 -0.29006 -0.27538 -0.27267 -0.26867 -0.26054 -0.25487 -0.25328 -0.25190 -0.24602 -0.24378 -0.21094 -0.13447 -0.11020 -0.09894 -0.09425 -0.07699 -0.07609 -0.06302 -0.05885 -0.04430 -0.02865 -0.02305 -0.00735 0.00928 0.03329 0.04203 0.04538 0.04602 0.04985 0.08061 0.08360 0.09357 0.11078 0.11912 0.12945 0.13981 0.14966 0.15129 0.15763 0.17118 0.17924 0.19468 0.20026 0.20858 0.22103 0.23646 0.24377 0.24781 0.26849 0.28096 0.29008 0.29385 0.30234 0.30573 0.31103 0.31229 0.31584 0.32554 0.33052 0.33752 0.33989 0.34593 0.34763 0.35555 0.35659 0.36181 0.36884 0.37117 0.37390 0.37803 0.38150 0.38994 0.39471 0.40322 0.40678 0.41038 0.41745 0.44138 0.45688 0.46654 0.47128 0.47264 0.47883 0.48124 0.49075 0.49253 0.50440 0.51974 0.53743 0.55682 0.57451 0.58385 0.59871 0.60104 0.60495 0.61136 0.62224 0.62820 0.63129 0.63845 0.64996 0.66296 0.67105 0.68494 0.68731 0.69156 0.70262 0.71724 0.71998 0.74939 0.75412 0.77636 0.78428 0.80095 0.81448 0.83519 0.85515 0.85787 0.86274 0.87929 0.89864 0.91668 0.92100 0.93514 0.94351 0.95421 0.97911 0.98435 0.98786 0.99725 1.03850 1.04751 1.06734 1.09217 1.12688 1.13816 1.17042 1.17647 1.20296 1.22388 1.26033 1.32338 1.34425 1.41227 1.43125 1.46970 1.55837 5.04191 5.06322 5.10707 5.82321 5.82481 5.85265 5.86050 5.86187 5.87653 5.88556 5.89418 5.92809 7.36148 8.70329 8.83074 8.88137 12.83927 22.19103 22.25351 22.46006 22.47884 22.53286 22.53949 22.56162 22.60669 22.62987 22.63096 22.67324 22.73141 22.75072 31.35057 31.48590 41.41007 41.42303 191.60584 217.59171 217.73672 217.79756 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 I Cl Cl Cl S 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 0.119379 0.036325 0.028013 0.031573 0.970864 -0.500611 -0.502727 -0.478807 0.022848 0.055162 -0.146559 -0.199844 -0.078918 -0.167915 -0.084213 0.456990 -0.350873 -0.373509 -0.341646 -0.157125 -0.152320 -0.347057 0.327164 0.304393 0.293408 0.221888 0.233621 0.273682 0.253613 0.253202 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 I Cl Cl Cl S O O N N C C C C C C C C C C C C C 0.119379 0.036325 0.028013 0.031573 0.970864 -0.500611 -0.502727 -0.174415 0.022848 0.055162 -0.146559 0.127320 -0.078918 0.125493 -0.084213 0.456990 -0.128985 -0.139887 -0.067964 0.096488 0.100882 -0.347057 0.00000 5.00719655e-01 -1.54629717e-01 -1.37717375e+00 4.09099310e+02 3.44984645e+01 2.82013420e+02 -4.20129791e-01 2.44514111e+01 1.63280705e+02 -3.8901 -2.2134 -0.0022 -0.0019 -0.0018 1.2968 6.1178 15.0930 27.6649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6951 15.0336 27.6508 39.7263 41.6020 58.2849 95.4363 109.9116 121.2697 134.2886 150.5068 173.2562 177.3020 181.5812 192.3667 210.2695 217.6002 237.9773 239.9687 258.8488 308.7750 314.7379 325.3578 356.8604 376.4028 399.5900 406.6187 449.0782 455.8634 474.7880 481.1556 493.8381 514.8132 573.5433 604.9814 621.5071 655.1047 660.2818 698.7953 717.1926 742.7641 791.9635 818.8401 825.1676 844.2308 853.6473 867.5435 918.8208 921.0885 957.3414 963.8102 986.9507 989.7798 996.2619 1023.6261 1052.8279 1093.3108 1114.4922 1131.1852 1187.3793 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