Gaussian 09 GINC-KIMIK2075 CBGUSER 000273813 EM64L-G09RevD.01 12-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 294.1968999999998 0 1 AuxInfo=1/0/N:17,15,23,22,18,19,14,16,13,10,8,12,9,6,11,7,21,20,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:40OOO1O1NC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s7;s11;s10s12;s8;s5;s9;s10;s14;s16s18;s1s3s11;s2s4s12;s1;s2;s13;s14;s15;s15;s15;s16;s17;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1031.inp" -scrdir="/scratch/" chk=000273813.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 000273813 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 17 18 18 19 22 22 22 23 23 23 20 22 21 23 20 21 7 9 15 7 8 10 11 9 14 16 13 17 12 20 13 21 24 18 25 26 27 28 19 29 30 31 32 19 33 34 35 36 37 38 39 40 1.3791 1.4537 1.3772 1.4534 1.2105 1.2075 1.4035 1.4196 1.4674 1.4511 1.4514 1.3967 1.4102 1.4363 1.3978 1.4015 1.4071 1.4896 1.4057 1.4785 1.3965 1.5007 1.0913 1.3937 1.0874 1.1138 1.1052 1.1022 1.3919 1.0856 1.1015 1.0988 1.1015 1.4085 1.0885 1.0901 1.0957 1.0948 1.0945 1.095 1.0942 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 20 21 7 7 9 7 7 8 5 5 6 6 6 9 5 5 8 6 6 13 7 7 12 11 11 13 10 10 12 8 8 18 5 5 5 26 26 27 9 9 19 10 10 10 30 30 31 14 14 19 16 16 18 1 1 3 2 2 4 1 1 1 35 35 36 2 2 2 38 38 39 1 2 5 5 5 6 6 6 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 9 15 15 8 10 10 6 11 11 9 14 14 8 16 16 13 17 17 12 20 20 13 21 21 12 24 24 18 25 25 26 27 28 27 28 28 19 29 29 30 31 32 31 32 32 19 33 33 18 34 34 3 11 11 4 12 12 35 36 37 36 37 37 38 39 40 39 40 40 116.6995 116.4216 108.857 126.6567 124.4209 106.9954 120.2903 132.713 108.4464 130.6712 120.8713 107.0331 133.7997 119.1672 108.6609 129.5224 121.8156 118.2756 121.5697 120.1546 116.94 121.9818 121.0726 122.4548 120.2086 117.3025 121.1679 119.6291 119.1981 118.9379 120.5464 120.5157 110.8656 110.8583 111.0866 107.7813 107.9036 108.214 117.4361 121.3001 121.2638 111.1352 112.9738 111.1221 106.9394 107.3918 106.986 121.218 119.7086 119.0733 121.4253 119.4879 119.0869 121.3698 109.1609 129.4485 122.0653 108.6883 129.1893 108.0106 110.6607 102.7296 110.9031 112.0609 112.12 110.2512 108.835 102.5225 110.8098 112.1582 111.9263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 22 22 20 20 20 23 23 21 21 21 9 9 15 15 7 7 15 15 7 7 7 9 9 9 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 6 6 14 14 6 6 9 9 5 5 8 8 6 6 17 17 6 6 6 13 13 13 7 7 20 20 7 7 12 12 11 11 21 21 11 11 13 13 8 8 25 25 9 9 29 29 14 14 33 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 20 20 22 22 22 21 21 23 23 23 7 7 7 7 9 9 9 9 15 15 15 15 15 15 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 17 17 12 12 12 12 20 20 20 20 13 13 13 13 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 3 11 35 36 37 4 12 38 39 40 6 11 6 11 8 16 8 16 26 27 28 26 27 28 5 11 5 11 9 14 9 14 13 17 13 17 12 20 12 20 5 16 5 16 18 25 18 25 19 29 19 29 12 24 12 24 30 31 32 30 31 32 13 21 13 21 1 3 1 3 10 24 10 24 2 4 2 4 19 33 19 33 18 34 18 34 16 34 16 34 8.8777 -172.6324 77.9647 -43.6066 -163.4581 -2.8689 179.6445 50.434 -71.2982 170.0219 0.8834 179.6544 178.0306 -3.1984 -0.7231 179.6541 -177.9487 2.4284 -55.7322 63.9361 -175.7047 120.9946 -119.3371 1.0221 -0.703 -179.6169 178.9398 0.0259 0.2577 -179.8338 -179.3225 0.586 0.0026 -179.911 179.5376 -0.376 -178.7405 2.112 -0.0988 -179.2464 0.274 179.9316 -179.6504 0.0072 -179.9153 0.1236 -0.0155 -179.9766 179.5876 -0.4602 0.0082 179.9604 0.0465 -179.1369 179.9614 0.7779 59.3678 179.5774 -60.1623 -120.5442 -0.3346 119.9257 0.1504 -177.6638 179.3062 1.492 -127.5415 50.7887 53.3458 -128.3241 -0.128 179.0589 177.7464 -3.0668 -130.1216 52.6267 51.9539 -125.2978 0.0086 -179.9594 179.9698 0.0018 -0.0154 179.9575 -179.9676 0.0053 0.0073 -179.9657 179.9755 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12934 LenP2D= 41129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.07D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00184 0.00769 0.00906 0.00978 0.01040 0.01383 0.01570 0.01595 0.01637 0.01707 0.01744 0.01778 0.01881 0.01967 0.02010 0.02017 0.02032 0.02068 0.02079 0.02089 0.02134 0.02137 0.02148 0.02298 0.02956 0.04189 0.05780 0.06347 0.07225 0.07269 0.07272 0.07481 0.10148 0.10250 0.10641 0.10691 0.15679 0.15895 0.15957 0.15989 0.15995 0.16000 0.16000 0.16000 0.16002 0.16004 0.16007 0.16010 0.16022 0.16043 0.16083 0.16203 0.16541 0.22001 0.22611 0.22904 0.23281 0.23969 0.24466 0.24821 0.24915 0.24983 0.24996 0.25002 0.25050 0.25054 0.25129 0.25151 0.27913 0.28775 0.31770 0.32264 0.33064 0.33209 0.33433 0.33496 0.33515 0.33676 0.33807 0.34084 0.34188 0.34254 0.34260 0.34310 0.34314 0.34439 0.34681 0.34798 0.34991 0.35107 0.35320 0.35835 0.36077 0.37454 0.37788 0.39353 0.39463 0.41273 0.42179 0.42645 0.43126 0.43633 0.44133 0.45261 0.45540 0.45870 0.46260 0.46662 0.48495 0.51220 0.61125 0.86961 1.00044 RFO step: Lambda=-6.16047859D-08. 1 2 0.00047107 0.00000020 0.00000020 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.63520 2.80230 2.64519 2.79745 2.36707 2.37867 2.66168 2.65941 2.77230 2.72989 2.74951 2.68571 2.67471 2.72140 2.68066 2.66902 2.66044 2.86272 2.69370 2.84786 2.69162 2.81370 2.06508 2.66293 2.06614 2.08536 2.08578 2.07986 2.66519 2.06826 2.09128 2.08359 2.09119 2.68891 2.06943 2.07066 2.08371 2.08486 2.07686 2.08460 2.08446 2.07691 2.00829 2.01079 1.89565 2.21063 2.17660 1.86522 2.09934 2.31858 1.89768 2.25712 2.12829 1.86141 2.34278 2.07900 1.90453 2.25271 2.12594 2.05178 2.12543 2.10598 2.04106 2.13052 2.11047 2.11213 2.07720 2.09273 2.13367 2.09271 2.05669 2.08166 2.11041 2.09112 1.94825 1.92363 1.90316 1.89573 1.90861 1.88329 2.05607 2.12923 2.09785 1.94343 1.93886 1.94327 1.88233 1.87048 1.88241 2.10674 2.09119 2.08525 2.11696 2.08152 2.08470 2.15525 1.93852 2.18725 2.12629 1.96121 2.19562 1.89574 1.93330 1.83086 1.91463 1.94352 1.94401 1.92587 1.92466 1.82803 1.90344 1.94128 1.93991 0.24301 -2.96593 1.11754 -0.98636 -3.08588 0.00845 -3.12208 1.04668 -1.05726 3.13742 0.02311 -3.13281 -3.09271 0.03456 -0.01910 3.12428 3.09734 -0.04247 -1.27949 0.82877 2.89304 1.89182 -2.28310 -0.21883 -0.01810 3.13655 3.11458 -0.01395 0.00636 -3.13513 -3.12473 0.01696 0.00375 -3.14076 3.13370 -0.01081 -3.11336 0.07888 0.01224 -3.07870 0.00762 -3.13561 -3.13406 0.00590 3.13947 -0.00015 -0.00201 3.14155 3.13383 -0.01729 -0.00577 3.12629 0.00742 3.13241 -3.13129 -0.00629 1.04550 -3.13928 -1.04088 -2.09910 -0.00069 2.09771 -0.00104 -3.09162 3.09053 -0.00006 -1.83578 1.23697 1.35845 -1.85199 -0.00900 -3.13432 3.08114 -0.04419 -3.01139 0.14180 0.18063 -2.94937 -0.00172 -3.13956 3.13792 0.00008 0.00192 3.13951 -3.13032 0.00727 0.00181 -3.13577 3.13967 0.00208 -0.00003 -0.00002 0.00001 -0.00006 -0.00007 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00004 -0.00001 -0.00016 -0.00007 -0.00003 0.00005 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00007 0.00016 -0.00011 -0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00005 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00008 -0.00002 -0.00003 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00004 -0.00024 0.00020 0.00000 -0.00012 0.00012 0.00000 -0.00004 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0.00059 0.00070 0.00053 0.00064 0.00001 0.00002 0.00019 0.00020 -0.00006 -0.00010 0.00001 -0.00002 0.00007 0.00010 0.00006 0.00009 0.00002 0.00000 0.00005 -0.00004 -0.00004 -0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00009 -0.00001 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00006 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00007 -0.00003 -0.00004 0.00005 -0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00008 -0.00001 0.00008 -0.00005 -0.00004 -0.00005 -0.00010 0.00003 0.00032 0.00036 0.00032 0.00004 0.00010 -0.00008 -0.00006 -0.00005 -0.00013 -0.00001 0.00019 0.00030 0.00017 0.00008 -0.00014 -0.00023 -0.00108 -0.00106 -0.00111 -0.00072 -0.00070 -0.00074 0.00004 -0.00007 0.00013 0.00002 0.00006 -0.00012 -0.00004 -0.00023 -0.00022 0.00005 -0.00010 0.00017 0.00010 0.00014 0.00023 0.00026 -0.00014 -0.00006 0.00001 0.00009 0.00009 0.00015 -0.00011 -0.00006 0.00007 -0.00001 -0.00003 -0.00011 0.00017 0.00027 -0.00010 0.00000 -0.00047 -0.00045 -0.00046 -0.00018 -0.00017 -0.00018 -0.00028 -0.00014 -0.00032 -0.00017 0.00018 0.00031 0.00021 0.00034 0.00009 -0.00001 -0.00005 -0.00016 0.00001 0.00008 0.00015 0.00022 0.00006 0.00003 0.00001 -0.00002 -0.00002 -0.00003 0.00006 0.00005 0.00000 0.00002 0.00004 0.00005 -0.00009 -0.00004 0.00004 -0.00020 -0.00010 -0.00007 0.00006 -0.00004 -0.00005 -0.00004 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00005 -0.00010 0.00017 -0.00012 0.00001 0.00002 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00005 0.00004 0.00000 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00008 0.00004 0.00007 -0.00030 0.00022 -0.00002 -0.00011 0.00012 0.00000 -0.00008 0.00008 0.00000 -0.00003 0.00003 0.00011 -0.00007 0.00002 -0.00004 0.00009 -0.00012 0.00000 -0.00004 0.00003 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00004 -0.00003 -0.00008 0.00011 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00005 0.00009 0.00002 0.00007 -0.00004 -0.00008 -0.00006 -0.00033 -0.00016 0.00089 0.00095 0.00090 -0.00011 0.00005 -0.00029 -0.00031 -0.00030 -0.00021 0.00025 0.00061 0.00107 0.00038 0.00016 -0.00042 -0.00064 -0.00154 -0.00157 -0.00174 -0.00060 -0.00062 -0.00079 -0.00003 -0.00045 0.00061 0.00019 0.00025 -0.00019 -0.00050 -0.00094 -0.00021 0.00000 0.00062 0.00084 -0.00051 -0.00039 0.00001 0.00013 -0.00039 -0.00019 -0.00003 0.00017 0.00029 0.00016 -0.00019 -0.00032 0.00021 0.00005 -0.00004 -0.00020 0.00005 -0.00005 -0.00015 -0.00026 -0.00062 -0.00063 -0.00060 -0.00040 -0.00041 -0.00038 -0.00017 -0.00008 -0.00030 -0.00022 -0.00040 -0.00023 -0.00027 -0.00009 0.00014 0.00025 0.00005 0.00016 0.00060 0.00077 0.00069 0.00086 0.00007 0.00004 0.00021 0.00018 -0.00008 -0.00013 0.00007 0.00002 0.00007 0.00012 0.00010 0.00014 2.63511 2.80225 2.64523 2.79725 2.36697 2.37860 2.66174 2.65937 2.77225 2.72985 2.74948 2.68574 2.67469 2.72138 2.68064 2.66903 2.66040 2.86267 2.69361 2.84803 2.69150 2.81371 2.06510 2.66287 2.06614 2.08538 2.08578 2.07989 2.66512 2.06825 2.09126 2.08359 2.09120 2.68892 2.06942 2.07066 2.08370 2.08487 2.07685 2.08462 2.08447 2.07692 2.00829 2.01079 1.89562 2.21063 2.17661 1.86524 2.09929 2.31862 1.89768 2.25717 2.12826 1.86139 2.34279 2.07900 1.90457 2.25268 2.12593 2.05182 2.12534 2.10602 2.04113 2.13022 2.11069 2.11211 2.07709 2.09285 2.13366 2.09263 2.05677 2.08165 2.11038 2.09115 1.94836 1.92356 1.90318 1.89569 1.90870 1.88318 2.05607 2.12920 2.09788 1.94337 1.93887 1.94328 1.88235 1.87049 1.88242 2.10675 2.09119 2.08523 2.11696 2.08153 2.08470 2.15531 1.93851 2.18721 2.12626 1.96113 2.19573 1.89574 1.93330 1.83085 1.91459 1.94352 1.94405 1.92596 1.92468 1.82810 1.90339 1.94120 1.93985 0.24267 -2.96610 1.11844 -0.98541 -3.08498 0.00833 -3.12202 1.04639 -1.05757 3.13713 0.02289 -3.13256 -3.09210 0.03563 -0.01872 3.12444 3.09691 -0.04311 -1.28103 0.82720 2.89130 1.89123 -2.28373 -0.21963 -0.01813 3.13610 3.11519 -0.01377 0.00661 -3.13532 -3.12524 0.01602 0.00353 -3.14076 3.13433 -0.00997 -3.11387 0.07849 0.01225 -3.07857 0.00723 -3.13579 -3.13409 0.00608 3.13976 0.00000 -0.00220 3.14123 3.13404 -0.01724 -0.00581 3.12609 0.00747 3.13236 -3.13144 -0.00656 1.04488 -3.13991 -1.04148 -2.09951 -0.00111 2.09733 -0.00120 -3.09170 3.09022 -0.00028 -1.83618 1.23675 1.35818 -1.85208 -0.00886 -3.13407 3.08119 -0.04403 -3.01079 0.14257 0.18131 -2.94851 -0.00165 -3.13952 3.13813 0.00026 0.00183 3.13937 -3.13025 0.00729 0.00188 -3.13566 3.13976 0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.003604 0.000471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.288982e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 17 18 18 19 22 22 22 23 23 23 20 22 21 23 20 21 7 9 15 7 8 10 11 9 14 16 13 17 12 20 13 21 24 18 25 26 27 28 19 29 30 31 32 19 33 34 35 36 37 38 39 40 1.3945 1.4829 1.3998 1.4803 1.2526 1.2587 1.4085 1.4073 1.467 1.4446 1.455 1.4212 1.4154 1.4401 1.4185 1.4124 1.4078 1.5149 1.4254 1.507 1.4243 1.4889 1.0928 1.4092 1.0934 1.1035 1.1037 1.1006 1.4104 1.0945 1.1067 1.1026 1.1066 1.4229 1.0951 1.0957 1.1027 1.1033 1.099 1.1031 1.103 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 20 21 7 7 9 7 7 8 5 5 6 6 6 9 5 5 8 6 6 13 7 7 12 11 11 13 10 10 12 8 8 18 5 5 5 26 26 27 9 9 19 10 10 10 30 30 31 14 14 19 16 16 18 1 1 3 2 2 4 1 1 1 35 35 36 2 2 2 38 38 39 1 2 5 5 5 6 6 6 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 9 15 15 8 10 10 6 11 11 9 14 14 8 16 16 13 17 17 12 20 20 13 21 21 12 24 24 18 25 25 26 27 28 27 28 28 19 29 29 30 31 32 31 32 32 19 33 33 18 34 34 3 11 11 4 12 12 35 36 37 36 37 37 38 39 40 39 40 40 115.0663 115.2097 108.613 126.6597 124.7098 106.8695 120.2831 132.8448 108.729 129.3236 121.9423 106.6507 134.2314 119.1179 109.1218 129.0709 121.8072 117.5581 121.778 120.6637 116.9443 122.07 120.9209 121.016 119.0149 119.9046 122.2502 119.9035 117.8397 119.2701 120.9175 119.8123 111.6264 110.2158 109.0432 108.6174 109.3555 107.9047 117.8039 121.996 120.1979 111.3503 111.0883 111.3412 107.8498 107.1708 107.8541 120.7073 119.8166 119.4757 121.2927 119.2624 119.4445 123.4868 111.0688 125.3205 121.8277 112.3691 125.7999 108.6176 110.7702 104.9007 109.7003 111.3552 111.3834 110.3442 110.275 104.7383 109.0589 111.2274 111.1487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 22 22 20 20 20 23 23 21 21 21 9 9 15 15 7 7 15 15 7 7 7 9 9 9 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 6 6 14 14 6 6 9 9 5 5 8 8 6 6 17 17 6 6 6 13 13 13 7 7 20 20 7 7 12 12 11 11 21 21 11 11 13 13 8 8 25 25 9 9 29 29 14 14 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 20 20 22 22 22 21 21 23 23 23 7 7 7 7 9 9 9 9 15 15 15 15 15 15 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 17 17 12 12 12 12 20 20 20 20 13 13 13 13 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 3 11 35 36 37 4 12 38 39 40 6 11 6 11 8 16 8 16 26 27 28 26 27 28 5 11 5 11 9 14 9 14 13 17 13 17 12 20 12 20 5 16 5 16 18 25 18 25 19 29 19 29 12 24 12 24 30 31 32 30 31 32 13 21 13 21 1 3 1 3 10 24 10 24 2 4 2 4 19 33 19 33 18 34 18 34 16 34 16 13.9233 -169.9355 64.0305 -56.514 -176.8082 0.484 -178.8818 59.9703 -60.5767 179.7611 1.3241 -179.4968 -177.1991 1.98 -1.0945 179.0081 177.4644 -2.4331 -73.3092 47.4851 165.7593 108.3934 -130.8122 -12.5381 -1.037 179.7113 178.4522 -0.7994 0.3645 -179.6297 -179.034 0.9719 0.2147 -179.9525 179.5481 -0.6191 -178.3823 4.5197 0.7015 -176.3965 0.4367 -179.657 -179.5682 0.3382 179.8781 -0.0088 -0.1154 179.9977 179.5552 -0.9909 -0.3308 179.1231 0.4251 179.4742 -179.4096 -0.3606 59.9025 -179.8673 -59.6378 -120.2698 -0.0396 120.1899 -0.0594 -177.1368 177.0741 -0.0034 -105.1823 70.8732 77.8334 -106.1111 -0.5156 -179.5833 176.5361 -2.5316 -172.5401 8.1243 10.3493 -168.9863 -0.0985 -179.8836 179.7897 0.0046 0.1098 179.8805 -179.3543 0.4164 0.1037 -179.6666 179.8896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 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0.81788 -0.01982 0.06393 0.21580 1.17425 0.81374 0.74755 0.43944 0.92169 0.90851 0.81602 -0.10711 -0.11859 0.22672 1.17434 0.81377 0.76088 0.33723 0.86746 0.90549 0.81581 -0.06192 -0.02753 0.20570 1.17434 0.81380 0.75619 0.38197 0.93130 0.91779 0.75442 -0.17698 -0.20218 0.19524 1.17416 0.81379 0.74297 0.44106 0.91150 0.90013 0.85486 -0.09365 -0.06953 0.21728 1.17428 0.81374 0.75458 0.44224 0.89020 0.93609 0.80424 -0.11821 -0.21430 0.21019 1.17431 0.81390 0.74637 0.58114 0.92595 0.92991 0.78808 0.22430 0.23867 0.25037 1.17433 0.81397 0.75092 0.54626 0.92505 0.94948 0.76305 0.00031 0.18479 0.24508 1.17421 0.81435 0.73052 0.73545 0.97168 0.75772 0.97187 0.19062 0.08790 0.22972 1.17428 0.81407 0.74596 0.52534 0.91103 0.94577 0.79909 0.04490 0.16737 0.25605 1.17414 0.81425 0.72182 0.74074 0.93750 0.89019 0.92741 0.26926 0.17865 0.22381 1.17435 0.81410 0.74964 0.52783 0.93303 0.91971 0.77794 0.10460 0.03344 0.25317 1.17438 0.81410 0.75452 0.53320 0.93825 0.92063 0.75987 0.10704 -0.01972 0.24358 1.17448 0.81366 0.79811 0.26091 0.79876 0.91258 0.78653 0.11164 0.13010 0.10390 1.17451 0.81368 0.79877 0.28934 0.92993 0.76662 0.78966 0.10012 0.15049 0.10166 1.17433 0.81430 0.75303 0.66624 0.86398 0.80366 0.98419 0.14186 0.10566 0.20068 1.17433 0.81432 0.75379 0.66040 0.68638 0.97937 0.98497 0.05333 0.20404 0.19363 0.51551 0.22545 0.52121 0.23126 0.49926 0.20724 0.51173 0.25187 0.51318 0.26182 0.51930 0.24520 0.50974 0.25245 0.51357 0.24202 0.50968 0.25242 0.51925 0.25286 0.51847 0.25345 0.51261 0.23656 0.51171 0.24516 0.51571 0.25487 0.51238 0.24536 0.51472 0.24959 0.51540 0.25204 -0.3384 -0.4035 -2.3589 2.4170 -113.1530 -114.5315 -142.2044 -3.3361 -9.1733 -6.0801 10.1433 8.7648 -18.9081 -3.3361 -9.1733 -6.0801 49.9664 -10.1003 2.7969 3.4474 -5.6522 -42.6663 9.7910 -3.3824 -14.8934 -12.6965 -6216.8276 -2584.3230 -336.7513 -217.8135 -102.9048 -105.7194 -61.5296 60.1359 -12.0404 -1398.7713 -1334.6335 -529.2642 -19.6247 -15.0776 -43.0057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:17,15,23,22,18,19,14,16,13,10,8,12,9,6,11,7,21,20,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:40OOO1O1NC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s7;s11;s10s12;s8;s5;s9;s10;s14;s16s18;s1s3s11;s2s4s12;s1;s2;s13;s14;s15;s15;s15;s16;s17;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.521243 0.000000 2.332621 5.089194 0.000000 2.859763 2.324259 3.195714 0.000000 3.869880 6.175196 3.516724 5.407339 0.000000 4.669347 5.006401 4.595274 5.158569 2.318922 0.000000 3.400889 4.819457 3.252146 4.334469 1.408502 1.444595 0.000000 5.633132 6.460847 5.424956 6.505792 2.319947 1.454979 2.328885 0.000000 5.210528 7.029658 4.864301 6.594001 1.407298 2.321988 2.286851 1.440102 0.000000 5.118620 4.147795 5.216896 4.911358 3.659118 1.421218 2.485427 2.636124 3.727792 0.000000 2.393045 3.713484 2.454153 2.929721 2.552230 2.500744 1.415393 3.683417 3.672315 2.910280 0.000000 3.167003 2.400560 3.466556 2.448268 3.780902 2.825980 2.421498 4.251656 4.658783 2.480092 1.425446 0.000000 4.474751 2.741928 4.729428 3.695642 4.190297 2.419353 2.801029 3.838528 4.666673 1.407845 2.480526 1.424343 0.000000 7.025515 7.505940 6.818557 7.801706 3.648900 2.647390 3.735675 1.418542 2.464608 3.411084 5.054896 5.458642 4.781516 0.000000 3.597400 6.879202 3.127801 5.641336 1.467038 3.745114 2.569731 3.735277 2.546348 5.014168 3.182642 4.589564 5.319371 4.981056 0.000000 6.316282 8.440321 5.887800 7.919800 2.545755 3.673891 3.668429 2.492546 1.412383 5.040538 5.016759 6.063827 6.059441 2.875065 3.135149 0.000000 6.599917 5.049654 6.704281 6.226544 4.878736 2.565617 3.887824 3.216037 4.581399 1.514886 4.425008 3.864546 2.540133 3.356354 6.309809 5.699442 0.000000 7.868902 8.828227 7.572258 8.939485 4.199733 3.861435 4.689650 2.439812 2.808435 4.788223 6.086286 6.682527 6.130410 1.409161 5.291008 2.469516 4.746145 0.000000 7.561826 9.232909 7.171384 8.986955 3.771111 4.252879 4.659008 2.829373 2.417071 5.450106 6.066611 6.932124 6.662610 2.461349 4.532484 1.410359 5.743960 1.422911 0.000000 1.394490 4.308626 1.252602 2.658132 3.115158 3.890731 2.557252 4.871793 4.477445 4.416114 1.507022 2.551610 3.862737 6.286100 3.022748 5.645153 5.930497 7.152567 6.878959 0.000000 3.256174 1.399776 3.700725 1.258739 5.055247 4.313543 3.787813 5.737149 6.067987 3.829587 2.511523 1.488944 2.521975 6.941185 5.606705 7.455953 5.058424 8.169666 8.387420 2.922044 0.000000 1.482911 5.419462 2.745299 3.397106 5.050240 6.097568 4.767108 7.004429 6.433123 6.560261 3.752125 4.461188 5.835798 8.408506 4.431107 7.415066 8.049679 9.172207 8.734283 2.428133 4.200627 0.000000 5.257736 1.480345 5.847897 2.707621 7.470760 6.461675 6.163469 7.916284 8.416514 5.622720 4.937912 3.757857 4.217397 8.981314 8.021350 9.820362 6.467376 10.297551 10.666416 5.208069 2.432280 5.825679 0.000000 5.225306 2.332179 5.562023 3.947363 5.282783 3.418325 3.893155 4.777251 5.712317 2.170303 3.451315 2.162574 1.092792 5.560541 6.398719 7.088884 2.748367 6.950540 7.604379 4.712951 2.697035 6.506392 3.720793 0.000000 7.585670 7.436537 7.452930 8.049751 4.511106 2.997065 4.314622 2.191225 3.465692 3.296264 5.497687 5.629964 4.702804 1.093353 5.912665 3.968289 2.762756 2.170971 3.449161 6.854250 7.069003 9.016973 8.907912 5.301963 0.000000 3.764015 6.971132 2.602102 5.519414 2.136184 4.238514 3.005470 4.331135 3.208698 5.429137 3.375915 4.769284 5.611857 5.578611 1.103527 3.756030 6.761708 5.897814 5.130577 2.945566 5.640333 4.382691 8.022024 6.661835 6.484817 0.000000 2.793111 6.581998 2.957599 5.222991 2.118851 4.121839 2.828537 4.348239 3.316439 5.245382 3.066127 4.447012 5.341663 5.644497 1.103745 3.994004 6.616822 6.053631 5.360359 2.626557 5.294874 3.559039 7.635314 6.377594 6.511149 1.792685 0.000000 4.540285 7.919332 4.160601 6.727452 2.101716 4.385278 3.428020 4.024407 2.640962 5.744038 4.221298 5.602545 6.218051 5.070816 1.100616 2.702739 6.914425 5.087914 4.092165 4.101056 6.672850 5.274050 9.086925 7.307339 6.093560 1.798390 1.782288 0.000000 6.394759 9.029389 5.890249 8.249329 2.884036 4.517519 4.211577 3.492967 2.197915 5.925660 5.435361 6.630909 6.819573 3.969382 2.929155 1.094474 6.707878 3.458782 2.177110 5.788503 7.937878 7.323631 10.349676 7.883338 5.062506 3.475386 3.794243 2.173623 0.000000 6.958121 5.759055 7.297548 6.918641 5.075931 2.895157 4.256229 3.218824 4.601345 2.177213 4.944520 4.519664 3.276364 3.094774 6.508132 5.584781 1.106656 4.399180 5.479128 6.437096 5.757313 8.436680 7.180089 3.521744 2.403088 7.110447 6.778033 6.986271 6.621777 0.000000 7.003853 4.689510 7.198733 6.230918 5.785536 3.475584 4.656258 4.291913 5.621979 2.170838 4.919855 4.059423 2.635909 4.445857 7.172953 6.782533 1.102586 5.823878 6.845748 6.395317 4.999902 8.416395 6.006204 2.380130 3.775114 7.578901 7.393674 7.853629 7.774951 1.785613 0.000000 7.244214 5.785769 7.022951 6.839576 5.086660 2.893277 4.255359 3.221735 4.608989 2.177065 4.939098 4.514272 3.275772 3.095851 6.535446 5.592308 1.106611 4.403338 5.485609 6.410939 5.728777 8.668850 7.178788 3.517870 2.396411 6.891555 7.006743 7.079043 6.627268 1.781110 1.785625 0.000000 8.934546 9.674252 8.648119 9.928420 5.294069 4.795393 5.733569 3.434129 3.903374 5.557282 7.113674 7.618625 6.943371 2.172456 6.373507 3.452332 5.252789 1.095094 2.181139 8.224142 9.104056 10.253101 11.150577 7.677063 2.497242 6.968920 7.134294 6.120395 4.350016 4.806249 6.271585 4.808403 0.000000 8.456827 10.317521 8.025748 10.004204 4.693737 5.346500 5.690296 3.924998 3.412907 6.542199 7.084884 8.001713 7.757952 3.446618 5.247496 2.168084 6.781797 2.181338 1.095748 7.804017 9.446381 9.558571 11.744890 8.698993 4.343126 5.805383 6.083253 4.626463 2.496508 6.469654 7.879852 6.475385 2.500406 0.000000 2.111612 5.051381 2.849957 2.859406 5.692688 6.508777 5.231310 7.543940 7.086995 6.803972 4.033477 4.492633 5.907096 8.954934 5.186963 8.147088 8.279717 9.806627 9.447954 2.723175 3.903826 1.102652 5.230429 6.451693 9.492099 4.983764 4.438577 6.108947 8.109847 8.780398 8.536345 8.881417 10.883214 10.311528 0.000000 2.139289 6.300279 2.610540 4.195097 4.958908 6.371343 4.957113 7.109168 6.340545 7.024694 4.144086 5.089329 6.450358 8.510033 4.060818 7.170478 8.533312 9.136577 8.545261 2.701447 4.999954 1.103261 6.762567 7.217885 9.220302 3.864530 3.249394 4.799488 6.930422 8.917878 9.002649 9.054754 10.229164 9.288719 1.803663 0.000000 2.060353 5.840911 3.801448 4.037050 5.670447 6.670401 5.407477 7.553984 6.997333 7.093972 4.449910 5.061161 6.366256 8.923341 5.051911 7.940652 8.538494 9.671478 9.234417 3.309795 4.762197 1.099027 6.169510 6.983908 9.516814 5.174396 4.051919 5.787405 7.836886 8.821385 8.876728 9.248231 10.735484 10.037681 1.818319 1.819128 0.000000 5.497468 2.131610 5.690335 2.688374 7.688161 6.812272 6.426670 8.251185 8.681399 6.052277 5.164467 4.097397 4.669295 9.349167 8.160509 10.068375 6.945442 10.639490 10.955878 5.277907 2.722966 5.919809 1.103124 4.251909 9.316165 8.010929 7.839937 9.252265 10.552243 7.762018 6.524394 7.529579 11.511483 12.022307 5.180997 6.760900 6.399581 0.000000 4.941301 2.130684 5.865162 2.689691 7.648778 6.871237 6.418530 8.307881 8.685635 6.161887 5.121723 4.110740 4.770991 9.439327 8.051976 10.067431 7.108599 10.713883 10.989769 5.172188 2.726293 5.332092 1.103047 4.410882 9.441969 8.092885 7.525235 9.100046 10.522573 7.721096 6.720905 7.896915 11.605538 12.051261 4.727617 6.339747 5.519578 1.796736 0.000000 6.232864 2.056006 6.870614 3.775536 8.230434 6.977732 6.873615 8.423793 9.067573 5.966565 5.752465 4.456168 4.607752 9.374790 8.896622 10.479547 6.581695 10.735289 11.226155 6.186406 3.313204 6.864500 1.099053 3.879989 9.178224 8.949445 8.538942 9.944355 11.083851 7.268892 5.954038 7.306524 11.521204 12.316695 6.302844 7.822060 7.148885 1.817345 1.816427 0.000000 0.4403563 0.1828236 0.1335583 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= 253 253 255 255 255 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12901 LenP2D= 40873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.24D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1050.02881749600 -1049.94807407516 0.080743420837 -1050.27861078121 -0.330536706046 -1050.36299711180 -0.084386330599 -1050.43509053129 -0.072093419489 -1050.44206149419 -0.006970962892 -1050.44311469288 -0.001053198694 -1050.44320986257 -0.000095169687 -1050.44322224182 -0.000012379258 -1050.44323924585 -0.000017004022 -1050.44324487564 -0.000005629794 -1050.44324282976 0.000002045883 -1050.44324547466 -0.000002644907 -1050.44324549014 -0.000000015475 -1050.44324549215 -0.000000002008 -1050.44324549218 -0.000000000037 -1050.44324549222 -0.000000000039 -1050.44324549225 -0.000000000025 -1050.44324549 18 1.046523341717e+03 -6.279765888184e+03 2.268822856744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33150604e-01 -1.58742008e-01 -9.28081926e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004088307 -0.014044492 -0.013210289 -0.009972292 -0.010677728 -0.012751372 -0.013189836 0.047097868 0.046945720 0.034280144 0.039401748 0.048234444 -0.007274441 0.001459581 0.001947717 -0.003334274 0.017462261 0.000183136 -0.011086750 -0.006101328 0.001567828 0.010619456 0.008185038 0.000222804 0.014850229 -0.000968689 -0.000150098 0.009351440 -0.006280193 0.000575383 -0.011301345 0.005033621 0.005848386 0.016459814 0.005135790 -0.000053360 -0.005209197 -0.008767913 -0.001860818 0.000405399 -0.010310951 -0.000084505 0.001864209 0.005689471 0.006127442 0.009065626 0.008601090 0.000549832 -0.005504165 -0.011879129 -0.000246621 -0.010758016 -0.005143830 -0.000410779 -0.012504865 -0.000046172 -0.000422476 0.012464230 -0.038538957 -0.032343771 -0.038702845 -0.027140015 -0.035795055 0.004205443 0.000393033 -0.005133553 0.001725894 -0.005759185 -0.003480043 0.000743439 -0.001114605 0.000228817 -0.001092931 -0.003734054 -0.000046871 -0.004115775 -0.002411571 -0.006890867 -0.000654020 0.000259175 -0.000099904 -0.001116865 -0.004087965 -0.001981183 -0.002175030 0.005720162 -0.000185178 -0.002922526 -0.000709175 -0.002258182 0.003622433 -0.000204811 0.000162237 -0.003100902 -0.000932876 0.002063110 -0.003738957 -0.002862363 -0.000142432 -0.003477416 0.001660111 -0.000157576 0.005003500 0.003121508 0.002867734 -0.000529933 0.005316192 0.001126490 0.005040261 0.004814663 -0.001629549 0.005153308 -0.000430600 0.003564298 0.005958391 0.003890073 -0.001205704 0.006860856 -0.001094785 -0.001675194 0.048234444 0.012802177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1050.46147468307 -1050.46150936771 -0.000034684640 -1050.46150953277 -0.000000165051 -1050.46150954431 -0.000000011546 -1050.46150961628 -0.000000071964 -1050.46150961990 -0.000000003628 -1050.46150962018 -0.000000000274 -1050.46150962024 -0.000000000061 -1050.46150962022 0.000000000020 -1050.46150962 9 1.045456714175e+03 -6.242100733407e+03 2.250746229345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 V V V V V V V V -18.806377 -18.800471 -18.758206 -18.756139 -14.054259 -10.030139 -10.027907 -9.955877 -9.950182 -9.949044 -9.941337 -9.936698 -9.934082 -9.931517 -9.925097 -9.918948 -9.915810 -9.912407 -9.911540 -9.911246 -9.905398 -9.904408 -9.897395 -1.007542 -1.001595 -0.927399 -0.925174 -0.912861 -0.791939 -0.777791 -0.735427 -0.716495 -0.692328 -0.679895 -0.663484 -0.650286 -0.634460 -0.628237 -0.588468 -0.562109 -0.548324 -0.538314 -0.513422 -0.499266 -0.481111 -0.473405 -0.457172 -0.434082 -0.430334 -0.428656 -0.423306 -0.420268 -0.415495 -0.403467 -0.400833 -0.397993 -0.393240 -0.385917 -0.381516 -0.373240 -0.369001 -0.365036 -0.359828 -0.353988 -0.352551 -0.337805 -0.334368 -0.325817 -0.319013 -0.314824 -0.303987 -0.300736 -0.296262 -0.281435 -0.259042 -0.256800 -0.247612 -0.237083 -0.227780 -0.221549 -0.203614 -0.184501 -0.090714 -0.049224 -0.038974 -0.033994 -0.011656 0.020029 0.042219 0.052349 0.075170 0.078460 0.089585 0.094033 0.097500 0.100931 0.104854 0.114713 0.119866 0.124275 0.128333 0.146433 0.148582 0.153471 0.157406 0.159582 0.167746 0.172535 0.175005 0.178043 0.178819 0.184776 0.188029 0.190668 0.205745 0.211376 0.215409 0.218539 0.222972 0.228181 0.231554 0.238927 0.240214 0.242192 0.248856 0.254957 0.260369 0.263225 0.265727 0.280746 0.282164 0.288293 0.294826 0.295838 0.301189 0.305630 0.315509 0.319281 0.326295 0.330629 0.338553 0.347646 0.349819 0.357523 0.363286 0.364053 0.370292 0.371710 0.377749 0.384856 0.395951 0.400507 0.405977 0.409017 0.416659 0.427921 0.436639 0.441392 0.448692 0.455532 0.461346 0.471238 0.482027 0.487651 0.488944 0.494256 0.508660 0.520588 0.531194 0.538233 0.557840 0.558269 0.582983 0.599833 0.606223 0.614203 0.620707 0.627909 0.640037 0.654360 0.664682 0.667488 0.690888 0.701490 0.709108 0.717984 0.750700 0.752932 0.763274 0.785235 0.796231 0.822133 0.825718 0.834489 0.850967 0.856856 0.875952 0.890657 0.894130 0.924067 0.927996 0.934717 0.957305 0.962435 0.983705 0.996104 1.002772 1.013558 1.032811 1.040331 1.050935 1.061908 1.071727 1.078005 1.084953 1.090275 1.112101 1.113448 1.120682 1.137918 1.152085 1.158169 1.173120 1.181436 1.192849 1.206730 1.230158 1.234196 1.247527 1.272063 1.302638 1.321264 1.326292 1.396660 1.427849 1.472711 1.551375 1.683384 1.730412 1.740163 1.811289 22.271654 22.451606 22.509253 22.517155 22.523818 22.536883 22.566466 22.580430 22.584956 22.608408 22.634892 22.646649 22.679934 22.686218 22.737002 22.775678 22.796810 22.838101 31.547311 41.511223 41.528584 41.561448 41.580833 29.115997 29.115790 29.116725 29.116560 22.045406 15.955449 15.955281 15.952741 15.958452 15.953068 15.958284 15.956619 15.952090 15.953258 15.954569 15.951670 15.951947 15.954435 15.956276 15.954710 15.953062 15.955802 15.955457 2.466227 2.502022 2.817146 2.806596 1.822254 1.562962 1.544510 1.576252 1.577069 1.617529 1.647534 1.649811 1.654451 1.614809 1.578342 1.591679 1.596015 1.578649 1.578651 1.726071 1.567407 1.535050 1.537410 1.500049 1.515643 1.397568 1.396367 1.247635 1.156732 1.579848 2.118627 1.421602 1.535579 1.293175 1.661039 0.969948 1.540333 1.500788 1.267834 1.253904 1.149490 1.299716 1.391298 1.483276 1.604169 1.508037 1.219654 2.038017 1.596058 2.169192 1.278932 1.973536 1.520048 2.340283 1.490228 2.480162 2.124434 1.337393 1.525671 1.783472 2.057169 1.652354 1.819246 1.674916 1.875621 2.026738 1.895094 1.424866 1.226836 1.463576 1.415792 1.637465 1.196132 1.276449 1.324718 1.735317 1.173387 1.207601 1.628975 1.348960 1.162346 1.438030 2.045721 1.381295 1.108556 1.296087 1.124315 1.238019 1.464818 1.880278 1.484364 1.536859 1.250470 1.449670 1.546370 1.328167 1.615414 1.592530 1.326096 1.527204 1.565722 1.854350 1.800030 1.647561 1.392022 1.556638 1.739038 1.694393 1.366858 1.637820 2.066657 1.970583 1.642842 1.926941 1.594386 1.842985 1.690715 1.698831 1.402573 1.675959 2.195705 1.980758 1.801541 1.915743 1.813186 1.960724 2.068012 2.110833 1.885734 2.136551 1.815644 1.561970 2.290467 1.968412 2.102806 1.608532 2.266744 2.082600 2.449963 1.843711 2.323401 2.133399 2.282557 2.349517 2.387748 1.703173 1.829220 2.157920 2.013451 2.640194 2.459940 1.911837 2.282921 3.368068 1.975447 2.655941 2.318755 2.624367 2.726883 2.608768 2.562083 2.236780 2.865627 2.424577 2.608428 2.468582 2.467482 2.657288 2.705088 2.713384 2.755443 2.681136 2.641878 2.757225 2.835236 2.671211 2.835909 2.857118 2.896317 2.854755 2.763314 2.908752 2.739528 2.839570 2.860835 2.677620 2.729896 2.572490 2.670136 2.698524 2.640960 2.575528 2.663331 2.732155 2.870959 2.914529 2.850550 2.610669 2.771499 2.907121 3.085262 2.869261 2.879046 3.014446 3.031987 2.805039 3.015185 2.868704 3.004813 3.119693 2.862103 3.062771 2.925530 4.256072 5.154619 5.240399 5.280090 5.380850 57.410514 57.408742 57.390644 57.395280 57.406110 57.396265 57.403553 57.404507 57.405035 57.404138 57.400189 57.403917 57.398456 57.398964 57.394306 57.402020 57.388195 57.387696 80.070654 105.848267 105.844666 105.842520 105.839128 1.045456714175D+03 PT10545.300S 2018-03-12T23:28:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.256072 -0.254138 -0.222069 -0.211052 -0.233364 0.057565 0.040593 0.177778 0.208769 0.454108 0.107425 0.306975 -0.673002 -0.353243 -0.664038 -0.383857 -0.877758 -0.287795 -0.225847 0.109334 0.085208 -0.507913 -0.504553 0.259045 0.247528 0.293498 0.236397 0.225000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13243 0.85924 0.95390 0.89621 1.15461 1.11666 1.13709 0.35713 0.31270 0.32904 1.13239 0.85929 0.95027 0.89679 1.01849 1.13953 1.25783 0.22446 0.33934 0.46976 1.13254 0.85913 0.97520 0.87214 1.09122 1.17697 1.10597 0.38945 0.34633 0.27662 1.13252 0.85915 0.97269 0.87042 1.23302 1.11157 1.03299 0.37568 0.28809 0.38173 1.15911 0.83108 0.81570 0.72964 0.96088 0.96654 1.17035 0.12290 0.07175 0.41366 1.17427 0.81373 0.74621 0.48728 0.90595 0.91289 0.81104 -0.13404 -0.02538 0.22684 1.17431 0.81373 0.75591 0.36944 0.90456 0.86439 0.82492 -0.03999 0.05953 0.21797 1.17427 0.81377 0.74582 0.46093 0.91649 0.90160 0.81578 -0.11445 -0.11816 0.22799 1.17434 0.81379 0.76092 0.34129 0.86564 0.90919 0.81262 -0.06447 -0.03115 0.20356 1.17438 0.81384 0.75267 0.41524 0.92332 0.90353 0.75726 -0.17235 -0.20510 0.19648 1.17423 0.81377 0.74558 0.43851 0.90819 0.89685 0.82795 -0.09839 -0.13892 0.20175 1.17431 0.81381 0.74852 0.50598 0.87836 0.92372 0.81248 -0.05415 -0.16731 0.23729 1.17434 0.81390 0.74610 0.60060 0.92705 0.92825 0.76962 0.15930 0.27914 0.24695 1.17437 0.81400 0.75063 0.56334 0.91438 0.94290 0.75765 0.00181 0.18283 0.24817 1.17420 0.81434 0.73208 0.73101 0.97045 0.76049 0.97424 0.18127 0.08804 0.22607 1.17431 0.81409 0.74461 0.54144 0.90372 0.93698 0.79760 0.04116 0.16641 0.26082 1.17418 0.81428 0.72127 0.74528 0.93268 0.88004 0.92427 0.26387 0.17916 0.22470 1.17438 0.81413 0.74956 0.53841 0.92676 0.91137 0.77459 0.10461 0.03104 0.25635 1.17442 0.81413 0.75483 0.54565 0.93191 0.91343 0.75288 0.10283 -0.01149 0.24606 1.17460 0.81368 0.79649 0.33440 0.76281 0.87278 0.80498 0.16143 0.13248 0.07135 1.17459 0.81370 0.79860 0.28125 0.91609 0.79570 0.73950 0.08280 0.07412 0.16822 1.17437 0.81431 0.75148 0.67674 0.86396 0.78483 0.98145 0.15093 0.10998 0.19968 1.17437 0.81431 0.75174 0.67064 0.66804 0.98081 0.97934 0.05651 0.20136 0.20357 0.51232 0.21027 0.51826 0.23900 0.50765 0.21964 0.51117 0.23393 0.51334 0.25953 0.51550 0.25357 0.50783 0.25721 0.51182 0.24703 0.50785 0.25696 0.51586 0.25872 0.51583 0.25938 0.50798 0.22970 0.50999 0.25484 0.51366 0.25866 0.50966 0.24716 0.50988 0.24859 0.51321 0.25448 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.249003 -0.288162 -0.225572 -0.257854 -0.241606 0.081208 0.055233 0.175974 0.214266 0.440724 0.230489 0.127002 -0.645242 -0.350077 -0.652197 -0.381140 -0.859709 -0.281210 -0.224653 0.074999 0.155438 -0.507717 -0.500698 0.277408 0.242734 0.272702 0.254894 0.227124 0.230931 0.234964 0.241148 0.235194 0.225429 0.224795 0.262314 0.235174 0.227678 0.243186 0.241526 0.232307 0.00000 -2.94264418e-01 -2.26077784e-01 -7.05730789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7479 -0.5746 -1.7938 2.0266 -112.4005 -112.5350 -141.9879 -7.1645 -5.8159 -5.7334 9.9073 9.7728 -19.6801 -7.1645 -5.8159 -5.7334 49.6610 13.2657 16.4688 2.5230 -30.2432 -11.0056 13.7112 -5.7381 -14.9259 -19.4413 -6070.4263 -2734.5609 -309.1247 -303.5936 20.2018 -26.5381 -66.2963 108.5983 -28.1621 -1419.9983 -1305.7420 -572.9824 -36.7032 -21.3008 -26.4969 0 -1050.4615096 4.643E-9 2.619E-5 7.3658359,7.265833,-14.6316689,-5.3266305,-4.3240073,-4.2626594 C01 [X(C18H17N1O4)] -0.2942644 -0.2260778 -0.7057308 @ 0.000013091 -0.000011652 0.000021876 0.000058608 -0.000011471 0.000002255 0.000004127 -0.000047504 -0.000052943 -0.000009278 -0.000045590 0.000007812 -0.000030130 0.000026198 0.000051751 -0.000021945 0.000020935 -0.000060778 0.000012525 0.000003688 -0.000038593 0.000002102 -0.000005261 0.000056662 0.000020181 -0.000007909 -0.000033059 0.000035214 -0.000017569 0.000023714 0.000040039 -0.000103622 -0.000007854 -0.000042851 -0.000044922 0.000010218 0.000000154 0.000048052 0.000007751 -0.000021878 0.000011723 0.000001234 -0.000004010 -0.000018650 0.000010203 -0.000026814 -0.000013980 -0.000009319 -0.000005840 0.000009705 -0.000009642 0.000022402 -0.000010701 -0.000004677 0.000018529 0.000018522 -0.000002453 -0.000014561 0.000122524 0.000036094 0.000009994 0.000080837 -0.000013667 -0.000012974 -0.000003126 -0.000005840 -0.000079709 0.000004433 -0.000002218 -0.000004537 -0.000010216 0.000007683 0.000003408 0.000000782 -0.000007274 0.000001303 0.000006994 0.000002039 0.000003242 -0.000003382 -0.000002302 -0.000000026 0.000002649 -0.000010660 0.000002046 -0.000001697 0.000001233 0.000000848 0.000006230 0.000003893 0.000002230 0.000000116 -0.000004232 0.000001301 -0.000000688 0.000002184 0.000002645 0.000002270 -0.000002069 0.000002488 -0.000000938 0.000002746 -0.000000388 0.000000115 -0.000001294 0.000002153 -0.000002346 0.000010447 -0.000002745 -0.000002016 0.000001868 0.000008227 -0.000001011 0.000004151 0.000004151 0.000000144 -0.000000594 0.000006676 -0.000001665 0.000003651 294.1968999999998 AuxInfo=1/0/N:17,15,23,22,18,19,14,16,13,10,8,12,9,6,11,7,21,20,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:40OOO1O1NC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s7;s11;s10s12;s8;s5;s9;s10;s14;s16s18;s1s3s11;s2s4s12;s1;s2;s13;s14;s15;s15;s15;s16;s17;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000273813 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:17,15,23,22,18,19,14,16,13,10,8,12,9,6,11,7,21,20,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:40OOO1O1NC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s7;s11;s10s12;s8;s5;s9;s10;s14;s16s18;s1s3s11;s2s4s12;s1;s2;s13;s14;s15;s15;s15;s16;s17;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28542.inp" -scrdir="/scratch/" chk=000273813-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 000273813 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000035 0.034885 0.007321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.131257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1895.4362065000 264 620 264 82 82 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:17,15,23,22,18,19,14,16,13,10,8,12,9,6,11,7,21,20,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:40OOO1O1NC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s7;s11;s10s12;s8;s5;s9;s10;s14;s16s18;s1s3s11;s2s4s12;s1;s2;s13;s14;s15;s15;s15;s16;s17;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.521243 0.000000 2.332622 5.089194 0.000000 2.859763 2.324260 3.195714 0.000000 3.869880 6.175196 3.516724 5.407339 0.000000 4.669348 5.006402 4.595275 5.158569 2.318922 0.000000 3.400890 4.819458 3.252146 4.334469 1.408502 1.444595 0.000000 5.633132 6.460847 5.424956 6.505792 2.319947 1.454979 2.328884 0.000000 5.210529 7.029659 4.864302 6.594001 1.407298 2.321989 2.286850 1.440103 0.000000 5.118620 4.147795 5.216896 4.911358 3.659118 1.421218 2.485427 2.636124 3.727792 0.000000 2.393046 3.713484 2.454153 2.929720 2.552230 2.500745 1.415394 3.683417 3.672316 2.910280 0.000000 3.167003 2.400561 3.466556 2.448268 3.780901 2.825980 2.421498 4.251655 4.658783 2.480092 1.425446 0.000000 4.474751 2.741929 4.729428 3.695642 4.190297 2.419353 2.801029 3.838527 4.666673 1.407844 2.480527 1.424343 0.000000 7.025516 7.505941 6.818558 7.801706 3.648900 2.647390 3.735675 1.418543 2.464608 3.411084 5.054896 5.458642 4.781516 0.000000 3.597401 6.879203 3.127802 5.641336 1.467038 3.745115 2.569732 3.735278 2.546348 5.014168 3.182643 4.589564 5.319371 4.981056 0.000000 6.316283 8.440321 5.887801 7.919800 2.545755 3.673891 3.668429 2.492546 1.412383 5.040538 5.016760 6.063827 6.059441 2.875064 3.135150 0.000000 6.599918 5.049655 6.704281 6.226544 4.878737 2.565616 3.887824 3.216037 4.581399 1.514886 4.425009 3.864546 2.540133 3.356354 6.309809 5.699442 0.000000 7.868902 8.828228 7.572259 8.939486 4.199734 3.861435 4.689650 2.439812 2.808435 4.788224 6.086287 6.682527 6.130409 1.409160 5.291009 2.469516 4.746145 0.000000 7.561827 9.232910 7.171385 8.986955 3.771111 4.252880 4.659008 2.829374 2.417071 5.450107 6.066611 6.932124 6.662611 2.461349 4.532484 1.410358 5.743960 1.422912 0.000000 1.394490 4.308626 1.252602 2.658132 3.115158 3.890732 2.557252 4.871793 4.477445 4.416114 1.507022 2.551611 3.862738 6.286100 3.022748 5.645153 5.930498 7.152567 6.878960 0.000000 3.256175 1.399775 3.700726 1.258739 5.055248 4.313544 3.787814 5.737150 6.067988 3.829587 2.511523 1.488945 2.521975 6.941186 5.606706 7.455954 5.058424 8.169667 8.387421 2.922045 0.000000 1.482911 5.419462 2.745299 3.397105 5.050240 6.097569 4.767108 7.004429 6.433123 6.560260 3.752125 4.461188 5.835798 8.408506 4.431108 7.415067 8.049679 9.172207 8.734284 2.428133 4.200627 0.000000 5.257735 1.480344 5.847897 2.707621 7.470759 6.461675 6.163469 7.916283 8.416514 5.622719 4.937911 3.757857 4.217397 8.981314 8.021350 9.820361 6.467376 10.297551 10.666416 5.208069 2.432279 5.825678 0.000000 5.225306 2.332179 5.562023 3.947362 5.282783 3.418325 3.893155 4.777251 5.712317 2.170303 3.451315 2.162574 1.092793 5.560541 6.398720 7.088884 2.748368 6.950540 7.604379 4.712952 2.697035 6.506392 3.720792 0.000000 7.585671 7.436538 7.452930 8.049751 4.511106 2.997065 4.314622 2.191225 3.465692 3.296265 5.497688 5.629963 4.702804 1.093353 5.912666 3.968289 2.762755 2.170971 3.449161 6.854250 7.069003 9.016973 8.907912 5.301963 0.000000 3.764016 6.971132 2.602102 5.519413 2.136184 4.238515 3.005471 4.331135 3.208698 5.429137 3.375915 4.769284 5.611857 5.578612 1.103527 3.756031 6.761708 5.897815 5.130578 2.945566 5.640333 4.382691 8.022024 6.661835 6.484818 0.000000 2.793111 6.581998 2.957600 5.222990 2.118850 4.121839 2.828537 4.348239 3.316439 5.245382 3.066127 4.447011 5.341663 5.644497 1.103746 3.994005 6.616822 6.053631 5.360359 2.626557 5.294874 3.559039 7.635313 6.377593 6.511149 1.792685 0.000000 4.540285 7.919332 4.160601 6.727451 2.101715 4.385278 3.428020 4.024407 2.640962 5.744038 4.221298 5.602544 6.218051 5.070816 1.100615 2.702739 6.914425 5.087915 4.092166 4.101055 6.672850 5.274050 9.086924 7.307338 6.093560 1.798390 1.782288 0.000000 6.394759 9.029390 5.890250 8.249329 2.884036 4.517520 4.211577 3.492967 2.197915 5.925660 5.435362 6.630909 6.819573 3.969383 2.929155 1.094475 6.707878 3.458783 2.177110 5.788503 7.937879 7.323631 10.349676 7.883339 5.062507 3.475387 3.794243 2.173624 0.000000 6.958121 5.759055 7.297548 6.918641 5.075931 2.895156 4.256229 3.218824 4.601346 2.177213 4.944520 4.519663 3.276363 3.094775 6.508133 5.584781 1.106656 4.399180 5.479128 6.437096 5.757313 8.436680 7.180088 3.521743 2.403087 7.110447 6.778032 6.986271 6.621778 0.000000 7.003854 4.689511 7.198734 6.230918 5.785537 3.475584 4.656259 4.291913 5.621980 2.170838 4.919855 4.059423 2.635909 4.445858 7.172954 6.782534 1.102587 5.823879 6.845749 6.395318 4.999902 8.416396 6.006204 2.380131 3.775114 7.578902 7.393674 7.853629 7.774952 1.785613 0.000000 7.244215 5.785769 7.022951 6.839576 5.086660 2.893276 4.255359 3.221734 4.608988 2.177066 4.939098 4.514272 3.275772 3.095850 6.535447 5.592308 1.106611 4.403337 5.485609 6.410939 5.728777 8.668850 7.178788 3.517870 2.396410 6.891555 7.006742 7.079042 6.627268 1.781110 1.785626 0.000000 8.934546 9.674252 8.648119 9.928419 5.294069 4.795393 5.733569 3.434129 3.903374 5.557281 7.113674 7.618625 6.943370 2.172455 6.373507 3.452331 5.252788 1.095093 2.181140 8.224142 9.104056 10.253101 11.150576 7.677063 2.497241 6.968921 7.134294 6.120396 4.350016 4.806249 6.271585 4.808402 0.000000 8.456828 10.317522 8.025749 10.004204 4.693738 5.346500 5.690295 3.924999 3.412907 6.542199 7.084885 8.001713 7.757952 3.446618 5.247495 2.168084 6.781797 2.181339 1.095748 7.804017 9.446382 9.558572 11.744890 8.698993 4.343126 5.805384 6.083253 4.626463 2.496508 6.469654 7.879853 6.475384 2.500407 0.000000 2.111612 5.051381 2.849957 2.859407 5.692689 6.508778 5.231310 7.543940 7.086995 6.803972 4.033477 4.492633 5.907096 8.954934 5.186964 8.147089 8.279717 9.806628 9.447955 2.723175 3.903827 1.102652 5.230429 6.451693 9.492100 4.983764 4.438577 6.108947 8.109848 8.780398 8.536346 8.881417 10.883215 10.311528 0.000000 2.139289 6.300280 2.610540 4.195097 4.958908 6.371343 4.957114 7.109168 6.340546 7.024695 4.144086 5.089329 6.450359 8.510034 4.060818 7.170479 8.533313 9.136578 8.545261 2.701447 4.999955 1.103261 6.762566 7.217885 9.220302 3.864530 3.249394 4.799488 6.930422 8.917878 9.002650 9.054755 10.229164 9.288719 1.803663 0.000000 2.060352 5.840911 3.801448 4.037050 5.670446 6.670401 5.407477 7.553984 6.997332 7.093971 4.449910 5.061161 6.366256 8.923341 5.051911 7.940652 8.538494 9.671478 9.234417 3.309795 4.762197 1.099027 6.169510 6.983907 9.516813 5.174396 4.051919 5.787405 7.836885 8.821384 8.876728 9.248231 10.735483 10.037681 1.818319 1.819128 0.000000 5.497468 2.131609 5.690334 2.688374 7.688161 6.812272 6.426670 8.251184 8.681399 6.052276 5.164467 4.097398 4.669295 9.349167 8.160510 10.068375 6.945442 10.639490 10.955879 5.277908 2.722966 5.919808 1.103124 4.251909 9.316164 8.010929 7.839937 9.252265 10.552244 7.762017 6.524393 7.529579 11.511482 12.022307 5.180997 6.760901 6.399581 0.000000 4.941301 2.130684 5.865161 2.689691 7.648778 6.871237 6.418530 8.307881 8.685636 6.161887 5.121723 4.110741 4.770991 9.439327 8.051976 10.067432 7.108600 10.713883 10.989770 5.172188 2.726292 5.332091 1.103047 4.410882 9.441969 8.092885 7.525235 9.100046 10.522574 7.721096 6.720905 7.896916 11.605538 12.051261 4.727616 6.339747 5.519577 1.796736 0.000000 6.232864 2.056006 6.870614 3.775537 8.230435 6.977732 6.873615 8.423793 9.067574 5.966565 5.752465 4.456169 4.607753 9.374790 8.896622 10.479548 6.581695 10.735289 11.226156 6.186407 3.313203 6.864500 1.099054 3.879989 9.178224 8.949446 8.538942 9.944355 11.083852 7.268892 5.954038 7.306524 11.521203 12.316696 6.302844 7.822060 7.148885 1.817345 1.816428 0.000000 C18H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:17,15,23,22,18,19,14,16,13,10,8,12,9,6,11,7,21,20,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:40OOO1O1NC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s7;s11;s10s12;s8;s5;s9;s10;s14;s16s18;s1s3s11;s2s4s12;s1;s2;s13;s14;s15;s15;s15;s16;s17;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4403562 0.1828236 0.1335583 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= 14878 NPrTT= 76779 LenC2= 12901 LenP2D= 40873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.24D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1050.05534881772 -1049.89190041384 0.163448403885 -1050.28138794701 -0.389487533172 -1050.33676107259 -0.055373125584 -1050.45063089124 -0.113869818651 -1050.45962525500 -0.008994363754 -1050.46119367705 -0.001568422056 -1050.46139202926 -0.000198352207 -1050.46141055213 -0.000018522871 -1050.46150633542 -0.000095783292 -1050.46150977991 -0.000003444487 -1050.46150556239 0.000004217517 -1050.46151195355 -0.000006391154 -1050.46151218545 -0.000000231905 -1050.46151219076 -0.000000005309 -1050.46151219093 -0.000000000174 -1050.46151219096 -0.000000000025 -1050.46151219100 -0.000000000039 -1050.46151219 18 1.045456655517e+03 -6.242100428288e+03 2.250746054080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652516 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= 760000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.00D+03 2.39D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.20D+02 3.31D+00. 120 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.21D+00 9.43D-02. 120 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 4.58D-04 1.32D-03. 91 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 5.24D-08 1.91D-05. 17 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 8.94D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 4.13D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 591 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.602 -7.271 243.329 0.041 -5.200 111.559 674.402 -11.387 498.729 -4.644 -32.770 205.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5828.400S 2018-03-12T23:53:22.000+01:00 -18.80638 -18.80047 -18.75821 -18.75614 -14.05426 -10.03014 -10.02791 -9.95588 -9.95018 -9.94904 -9.94134 -9.93670 -9.93408 -9.93152 -9.92510 -9.91895 -9.91581 -9.91241 -9.91154 -9.91125 -9.90540 -9.90441 -9.89739 -1.00754 -1.00160 -0.92740 -0.92518 -0.91286 -0.79194 -0.77779 -0.73543 -0.71650 -0.69233 -0.67989 -0.66348 -0.65029 -0.63446 -0.62824 -0.58847 -0.56211 -0.54832 -0.53831 -0.51342 -0.49927 -0.48111 -0.47341 -0.45717 -0.43408 -0.43034 -0.42866 -0.42331 -0.42027 -0.41550 -0.40347 -0.40083 -0.39799 -0.39324 -0.38592 -0.38152 -0.37324 -0.36900 -0.36504 -0.35983 -0.35399 -0.35255 -0.33780 -0.33437 -0.32582 -0.31901 -0.31482 -0.30399 -0.30074 -0.29626 -0.28144 -0.25904 -0.25680 -0.24761 -0.23708 -0.22778 -0.22155 -0.20361 -0.18450 -0.09071 -0.04922 -0.03897 -0.03399 -0.01166 0.02003 0.04222 0.05234 0.07517 0.07846 0.08958 0.09403 0.09750 0.10093 0.10486 0.11471 0.11986 0.12428 0.12833 0.14643 0.14858 0.15347 0.15740 0.15958 0.16774 0.17254 0.17500 0.17804 0.17882 0.18478 0.18802 0.19065 0.20573 0.21137 0.21540 0.21854 0.22296 0.22818 0.23155 0.23892 0.24021 0.24219 0.24885 0.25494 0.26037 0.26321 0.26572 0.28073 0.28215 0.28832 0.29481 0.29583 0.30118 0.30562 0.31551 0.31927 0.32629 0.33062 0.33855 0.34764 0.34981 0.35752 0.36328 0.36405 0.37029 0.37171 0.37774 0.38485 0.39595 0.40050 0.40597 0.40900 0.41665 0.42792 0.43663 0.44138 0.44868 0.45553 0.46133 0.47123 0.48201 0.48765 0.48894 0.49426 0.50865 0.52058 0.53120 0.53824 0.55784 0.55828 0.58298 0.59983 0.60621 0.61419 0.62070 0.62789 0.64003 0.65435 0.66468 0.66748 0.69088 0.70149 0.70909 0.71798 0.75070 0.75293 0.76327 0.78523 0.79623 0.82214 0.82571 0.83448 0.85097 0.85685 0.87595 0.89066 0.89413 0.92407 0.92800 0.93472 0.95731 0.96244 0.98371 0.99610 1.00277 1.01356 1.03281 1.04033 1.05094 1.06190 1.07173 1.07800 1.08495 1.09028 1.11210 1.11344 1.12068 1.13791 1.15208 1.15817 1.17310 1.18141 1.19285 1.20672 1.23016 1.23420 1.24752 1.27205 1.30263 1.32125 1.32628 1.39666 1.42785 1.47270 1.55137 1.68338 1.73040 1.74016 1.81128 22.27165 22.45161 22.50926 22.51716 22.52382 22.53688 22.56646 22.58043 22.58496 22.60841 22.63489 22.64665 22.67993 22.68622 22.73700 22.77568 22.79681 22.83810 31.54731 41.51122 41.52858 41.56145 41.58083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.249001 -0.288160 -0.225572 -0.257817 -0.241632 0.081186 0.055148 0.176010 0.214179 0.440724 0.230580 0.126999 -0.645200 -0.350047 -0.652219 -0.381157 -0.859733 -0.281211 -0.224637 0.075010 0.155383 -0.507762 -0.500669 0.277391 0.242740 0.272705 0.254907 0.227138 0.230943 0.234970 0.241163 0.235209 0.225437 0.224793 0.262329 0.235180 0.227684 0.243180 0.241526 0.232304 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 23 O O O O N C C C C C C C C C C C C C C C C C C -0.249001 -0.288160 -0.225572 -0.257817 -0.241632 0.081186 0.055148 0.176010 0.214179 0.440724 0.230580 0.126999 -0.367809 -0.107307 0.102530 -0.150213 -0.148391 -0.055774 0.000156 0.075010 0.155383 0.217430 0.216341 0.00000 2.78195712e-01 2.23547927e-01 -7.13110838e-01 3.64601876e+02 -7.27071605e+00 2.43329054e+02 4.06146107e-02 -5.19991835e+00 1.11558565e+02 -2.2306 -0.0003 0.0001 0.0008 1.6563 3.7992 28.2217 41.3469 48.8525 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1539 41.3347 48.8453 75.9901 94.0228 96.3369 109.3869 116.8904 122.8774 127.2307 140.9131 170.6417 182.7484 200.4473 203.7134 222.9307 231.1506 248.7687 273.8286 283.9824 291.0722 312.0733 317.6037 333.1824 342.7604 430.7307 445.7459 449.1184 490.8169 543.7966 558.5123 570.2822 587.1725 607.6117 629.7342 639.9409 683.1698 722.7953 724.5869 738.6633 752.8829 762.9413 778.2846 791.6268 807.6282 855.0494 862.9979 906.2375 912.4276 938.8431 970.4816 976.0347 981.6981 1011.5863 1024.0270 1037.5472 1048.6209 1104.4085 1110.2228 1113.5250 1115.8904 1123.6542 1137.8759 1147.8511 1149.8542 1171.8269 1190.4861 1196.7846 1248.3869 1249.7822 1308.7950 1328.6133 1338.5316 1377.8502 1399.1960 1404.6930 1414.9167 1422.7416 1424.6534 1445.3853 1450.2510 1450.9148 1463.6117 1466.3108 1468.1977 1472.0389 1473.3472 1478.4363 1486.7314 1487.0013 1501.5198 1574.2356 1585.4100 1598.0274 1608.5243 1621.8414 1627.4139 2973.4874 2996.7477 3002.9514 3003.2431 3049.3220 3081.6929 3088.9463 3104.4234 3108.1100 3115.2600 3130.6889 3145.6544 3147.3235 3147.3941 3159.3902 3173.2620 3174.8455 5.5027 4.4209 4.1768 2.5803 1.7024 1.7917 2.4161 1.5495 2.9030 4.4260 4.5643 1.5205 2.2574 2.8602 3.9072 1.2778 4.6360 5.9540 6.2616 3.6985 3.7788 3.0864 5.1157 5.1668 5.1902 5.9012 5.1210 3.6245 6.4321 5.5959 4.0174 4.6120 4.6339 5.9835 6.6650 6.3471 5.9171 5.2945 5.3475 6.1207 1.5255 4.0434 5.3982 4.8240 6.0596 1.5302 6.1113 1.4727 6.3045 1.3877 4.5555 1.3145 7.8413 1.7867 2.3214 4.4851 1.5678 2.4161 1.4958 1.2639 2.6976 1.3109 1.6080 1.4890 1.4630 1.2784 2.2558 3.7230 2.7914 1.8365 2.7235 2.8240 3.5038 4.8288 1.2651 4.3247 1.2191 2.2095 1.5738 1.8252 1.0521 1.0501 1.0528 1.0744 1.7646 1.4763 1.0511 1.2024 2.2802 1.5211 1.7309 8.6172 6.7988 7.5612 9.5498 9.9471 7.6103 1.0378 1.0347 1.0291 1.0294 1.0973 1.1024 1.0981 1.1044 1.1044 1.0994 1.0853 1.0898 1.1047 1.1050 1.0956 1.0913 1.0978 0.0026 0.0045 0.0059 0.0088 0.0089 0.0098 0.0170 0.0125 0.0258 0.0422 0.0534 0.0261 0.0444 0.0677 0.0955 0.0374 0.1459 0.2171 0.2766 0.1757 0.1886 0.1771 0.3040 0.3379 0.3593 0.6451 0.5995 0.4307 0.9129 0.9750 0.7383 0.8837 0.9413 1.3015 1.5573 1.5315 1.6271 1.6297 1.6542 1.9676 0.5095 1.3867 1.9265 1.7811 2.3287 0.6591 2.6816 0.7126 3.0924 0.7206 2.5279 0.7378 4.4524 1.0772 1.4343 2.8447 1.0158 1.7363 1.0863 0.9234 1.9791 0.9752 1.2267 1.1559 1.1397 1.0343 1.8837 3.1418 2.5631 1.6901 2.7487 2.9371 3.6987 5.4013 1.4592 5.0277 1.4379 2.6351 1.8820 2.2466 1.3037 1.3025 1.3287 1.3611 2.2411 1.8848 1.3443 1.5485 2.9696 1.9816 2.2992 12.5822 10.0686 11.3765 14.5579 15.4158 11.8754 5.4064 5.4749 5.4675 5.4705 6.0114 6.1684 6.1734 6.2712 6.2860 6.2864 6.2673 6.3535 6.4472 6.4495 6.4436 6.4747 6.5195 0.8613 0.8411 0.3763 2.1366 3.1888 0.5441 3.6052 0.3970 1.0917 0.7570 0.6703 1.8100 2.1320 2.8717 1.3779 4.2839 3.8595 3.5588 2.1016 9.4371 8.4761 0.2263 3.5794 8.8221 18.8683 0.2964 6.8800 2.8523 4.4780 3.9929 4.5857 13.9161 0.6515 1.2489 6.1131 10.8497 4.5868 5.1093 2.0354 11.6184 104.8166 0.9032 2.8930 0.9900 5.9796 0.0649 17.7442 8.5411 6.8161 0.9111 55.8544 0.0667 20.8726 15.1942 15.1295 143.4426 7.8804 40.9020 53.9081 0.4342 183.1865 2.7882 2.1090 87.2564 36.1122 72.4704 92.9419 79.3487 317.0138 29.0951 5.8683 135.4070 40.3704 40.2798 18.0071 18.7185 23.2849 16.0840 50.9523 9.9425 9.7237 15.6244 16.7801 6.3088 19.1542 7.8604 15.2086 24.1590 58.4740 20.5910 103.3757 30.8114 11.8725 23.1855 259.4574 145.1883 20.7838 25.4652 42.6705 30.9097 60.0573 16.3633 10.9298 22.0214 25.8736 16.2237 10.9739 0.7408 11.5971 17.0108 17.0395 29.6142 1.4981 25.6614 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.18 0.11 0.04 0.00 -0.07 -0.20 0.16 -0.12 -0.07 0.02 0.03 0.25 0.03 0.00 -0.02 0.01 -0.01 0.02 0.02 -0.01 0.00 0.01 0.01 0.02 0.03 0.01 0.00 0.00 -0.01 0.02 0.02 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.02 0.00 0.01 0.02 0.04 0.05 -0.01 -0.08 0.03 0.02 -0.01 -0.01 -0.01 0.03 0.01 0.03 0.04 0.02 0.03 0.01 0.02 -0.02 -0.01 0.01 -0.02 0.04 -0.22 0.15 0.07 0.00 -0.05 -0.17 -0.01 -0.03 0.00 0.00 0.02 0.06 0.03 -0.06 -0.11 0.06 0.02 -0.11 0.06 0.01 -0.10 0.04 0.02 -0.03 0.00 0.00 0.04 -0.02 -0.01 0.03 -0.02 0.00 0.05 0.01 0.04 0.05 0.03 0.04 0.00 -0.14 0.15 0.19 -0.21 0.09 -0.04 -0.36 0.22 0.10 0.03 0.18 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