Gaussian 09 GINC-KIMIK2031 CBGUSER 000241329 EM64L-G09RevD.01 16-Jan-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:23,22,21,19,20,11,12,17,18,9,10,8,15,6,7,13,14,16,5,2,3,4,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:40OO1O1O1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s7;s9;s10s11;s2s8;s3s5;s14;s1s4s13;s15;s15;s17;s18;s19s20;s1;s22;s8;s8;s9;s10;s5;s11;s12;s17;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16520.inp" -scrdir="/scratch/" chk=000241329.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 000241329 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 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 17 17 18 18 19 19 20 20 21 22 22 22 23 23 23 16 22 13 14 16 7 14 28 7 8 9 10 13 24 25 11 26 12 27 12 29 30 16 15 17 18 19 31 20 32 21 33 21 34 35 23 36 37 38 39 40 1.3687 1.4696 1.1963 1.214 1.2008 1.4336 1.4099 1.0308 1.417 1.5025 1.4027 1.4081 1.508 1.1179 1.1126 1.3951 1.0906 1.3933 1.0953 1.3987 1.0881 1.0903 1.5552 1.5015 1.4006 1.4 1.3978 1.091 1.3983 1.0907 1.3992 1.0895 1.3989 1.0893 1.0898 1.5117 1.1045 1.1063 1.0981 1.0995 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 7 14 7 7 8 5 5 6 6 6 6 13 13 24 6 6 11 7 7 12 9 9 12 10 10 11 2 2 8 3 3 5 14 14 17 1 1 4 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 23 23 36 22 22 22 38 38 39 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 14 28 28 8 9 9 6 10 10 13 24 25 24 25 25 11 26 26 12 27 27 12 29 29 11 30 30 8 16 16 5 15 15 17 18 18 4 13 13 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 23 36 37 36 37 37 38 39 40 39 40 40 118.3282 124.6807 116.7743 118.5183 122.3197 118.988 118.6809 119.8246 120.4615 119.7049 111.668 110.1382 110.5024 107.9848 112.3191 103.9112 120.9885 119.5072 119.5041 120.1669 119.9776 119.8523 119.7213 120.0805 120.1981 120.3776 119.5853 120.0366 127.5669 120.1113 112.2795 123.0959 123.6976 113.2033 119.1388 120.1401 120.6506 124.2226 107.7833 127.9781 119.513 120.1015 120.3798 119.5116 120.2411 120.2436 120.0736 119.876 120.0464 120.0733 119.8847 120.0385 120.1749 119.8978 119.9252 109.4518 108.3058 100.7007 112.9977 113.4934 111.069 111.1707 111.5821 111.8224 107.1611 107.1664 107.6931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 28 28 7 7 28 28 8 8 9 9 7 7 7 9 9 9 7 7 8 8 5 5 6 6 6 6 24 24 25 25 6 6 26 26 7 7 27 27 9 9 29 29 2 2 8 8 3 3 5 5 14 14 18 18 14 14 17 17 15 15 31 31 15 15 32 32 17 17 33 33 18 18 34 34 1 1 1 36 36 36 37 37 37 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 16 16 22 22 22 7 7 7 7 14 14 14 14 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 4 13 23 36 37 6 10 6 10 3 15 3 15 5 10 5 10 13 24 25 13 24 25 11 26 11 26 12 27 12 27 2 16 2 16 2 16 12 29 12 29 11 30 11 30 10 30 10 30 1 4 1 4 17 18 17 18 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 38 39 40 38 39 40 38 39 40 -0.8648 -179.5126 81.3606 -42.2311 -158.8382 156.9106 -24.1827 -25.0048 153.9019 -2.9808 177.6469 178.9654 -0.4069 -5.0557 176.0293 176.1867 -2.7282 86.8018 -153.2268 -38.9898 -94.437 25.5344 139.7714 1.8065 -178.0872 -176.9967 3.1096 -177.1529 3.5074 1.755 -177.5847 49.2281 -133.1647 -72.0015 105.6057 174.0131 -8.3796 0.1204 179.9813 -179.9858 -0.125 0.1914 179.9317 179.5319 -0.7278 -1.1385 179.1224 179.0008 -0.7383 -101.9094 79.509 80.283 -98.2987 -67.7794 109.1883 111.5886 -71.4437 177.5842 -1.5461 0.6325 -178.4979 -177.2171 2.0847 -0.2959 179.006 -0.5267 -179.8065 178.6012 -0.6786 -0.1469 179.1741 -179.4487 -0.1278 0.0898 -179.3883 179.3684 -0.1097 0.2498 179.7278 -179.0701 0.4079 174.6436 -65.7876 54.9065 -64.5754 54.9933 175.6875 63.037 -177.3943 -56.7001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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= 13149 LenP2D= 41810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.14D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00185 0.00540 0.00610 0.00724 0.00874 0.01051 0.01427 0.01501 0.01650 0.01812 0.01893 0.02044 0.02057 0.02083 0.02094 0.02099 0.02103 0.02105 0.02110 0.02110 0.02116 0.02129 0.02148 0.02151 0.02193 0.02426 0.03299 0.03943 0.04311 0.05220 0.05485 0.05585 0.05731 0.05905 0.06211 0.07083 0.10512 0.11630 0.13671 0.14264 0.15254 0.15641 0.15882 0.15985 0.15996 0.15997 0.15999 0.16000 0.16001 0.16019 0.16023 0.16073 0.16103 0.20684 0.21241 0.21966 0.21995 0.22013 0.22323 0.22774 0.23302 0.23472 0.23642 0.24464 0.25040 0.25064 0.25412 0.25590 0.26216 0.26908 0.28042 0.31031 0.31328 0.31816 0.31881 0.32378 0.32940 0.33031 0.33195 0.33724 0.33845 0.33935 0.34131 0.34694 0.34724 0.34746 0.34780 0.34840 0.34883 0.34920 0.35076 0.35446 0.36535 0.39727 0.41179 0.41470 0.41826 0.42290 0.42997 0.44088 0.45078 0.45572 0.45789 0.46008 0.46127 0.46360 0.48895 0.49887 0.54558 0.87023 1.01101 1.05752 1.27666 RFO step: Lambda=-3.77316165D-07. 1 2 3 0.00143490 0.00000264 0.00000000 0.00000056 0.00000017 0.00000017 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 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 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 2.64155 2.85108 2.36167 2.39884 2.35217 2.69914 2.64843 1.94042 2.70494 2.87585 2.67047 2.68639 2.90776 2.09559 2.08628 2.66608 2.07180 2.66268 2.06071 2.66865 2.06880 2.07018 2.93043 2.84988 2.68060 2.68219 2.66474 2.06906 2.67076 2.07105 2.67616 2.06998 2.67252 2.07074 2.07054 2.88891 2.08633 2.07895 2.08942 2.08415 2.08520 2.04268 2.21836 2.05125 2.01273 2.12013 2.07671 2.08617 2.08055 2.11725 2.08515 2.00990 1.89288 1.95502 1.83226 1.90678 1.85674 2.12165 2.07150 2.09004 2.09857 2.07894 2.10556 2.07730 2.09899 2.10686 2.10647 2.07844 2.09828 2.16958 2.08486 2.02789 2.16449 2.10895 2.00974 2.05843 2.13723 2.08432 2.18249 1.90014 2.20027 2.10027 2.06785 2.11492 2.09717 2.09873 2.08640 2.09605 2.09242 2.09465 2.09708 2.09039 2.09554 2.09110 2.09650 2.09543 1.92255 1.88138 1.80297 1.95180 1.97072 1.92682 1.90634 1.94151 1.93887 1.88496 1.88469 1.90581 0.02337 3.14065 1.50224 -0.63167 -2.67153 2.91636 -0.24877 -0.17888 2.93918 -0.17866 2.95995 2.91746 -0.22712 -0.07878 3.08591 3.08287 -0.03562 1.39795 -2.83892 -0.79502 -1.76382 0.28251 2.32641 0.01854 -3.12630 -3.10339 0.03496 -3.08913 0.06885 0.02886 -3.09634 0.74017 -2.44618 -1.34009 1.75675 2.95781 -0.22854 0.00584 3.13908 -3.13248 0.00077 -0.00432 3.13708 3.12063 -0.02115 -0.01312 3.12866 3.13686 -0.00455 -2.36932 0.74765 0.81473 -2.35148 -0.55634 2.49869 2.58814 -0.64002 3.08671 -0.03694 0.02897 -3.09468 -3.06862 0.02737 -0.01483 3.08116 -0.02072 3.13353 3.10244 -0.02650 -0.00753 3.11344 -3.10384 0.01713 -0.00184 -3.12467 3.12708 0.00425 0.01593 3.13877 -3.10498 0.01787 3.06604 -1.13808 0.98892 -1.12538 0.95369 3.08069 1.06043 3.13950 -1.01669 0.00016 -0.00004 0.00016 0.00003 0.00007 0.00000 0.00011 -0.00003 -0.00007 0.00007 0.00006 0.00005 -0.00004 0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00006 0.00000 0.00000 0.00000 -0.00004 0.00014 -0.00007 -0.00003 0.00001 0.00004 0.00001 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00013 -0.00005 -0.00008 -0.00008 0.00004 0.00004 -0.00010 0.00011 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00007 0.00004 0.00002 0.00007 -0.00008 -0.00006 0.00008 -0.00002 -0.00001 -0.00005 0.00006 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00021 0.00000 0.00001 -0.00002 0.00006 0.00008 0.00028 -0.00004 -0.00012 0.00019 0.00015 0.00003 -0.00008 0.00001 -0.00004 -0.00006 0.00001 -0.00005 -0.00002 0.00011 0.00000 0.00000 -0.00002 -0.00013 0.00029 -0.00017 0.00000 0.00002 -0.00002 0.00004 0.00004 0.00000 0.00002 0.00001 0.00000 0.00005 0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00006 -0.00011 0.00012 0.00006 -0.00018 0.00000 0.00010 -0.00011 0.00007 0.00011 -0.00026 0.00019 -0.00014 0.00007 0.00002 -0.00001 -0.00001 0.00011 0.00022 -0.00034 -0.00007 -0.00001 0.00008 -0.00001 -0.00005 0.00006 0.00026 -0.00010 -0.00015 -0.00014 0.00032 -0.00018 -0.00027 0.00036 -0.00004 0.00010 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0.00017 -0.00004 -0.00002 0.00121 0.00130 0.00127 0.00137 -0.00005 0.00058 0.00008 0.00072 0.00088 0.00055 0.00023 -0.00010 -0.00091 -0.00111 -0.00029 -0.00048 -0.00002 0.00016 0.00031 0.00049 0.00013 0.00039 0.00032 0.00058 -0.00014 -0.00013 -0.00032 -0.00031 0.00009 0.00007 -0.00018 -0.00019 0.00058 0.00053 0.00029 0.00063 0.00058 0.00035 0.00081 0.00076 0.00052 2.64193 2.85097 2.36181 2.39884 2.35222 2.69904 2.64878 1.94034 2.70478 2.87609 2.67063 2.68646 2.90756 2.09561 2.08624 2.66603 2.07180 2.66263 2.06068 2.66879 2.06880 2.07018 2.93042 2.84970 2.68099 2.68199 2.66463 2.06908 2.67083 2.07108 2.67627 2.06999 2.67248 2.07074 2.07054 2.88901 2.08636 2.07897 2.08940 2.08418 2.08521 2.04274 2.21847 2.05129 2.01251 2.12007 2.07682 2.08613 2.08051 2.11738 2.08506 2.01012 1.89308 1.95460 1.83254 1.90649 1.85679 2.12162 2.07143 2.09013 2.09863 2.07918 2.10525 2.07723 2.09905 2.10687 2.10648 2.07839 2.09831 2.16986 2.08461 2.02785 2.16430 2.10934 2.00955 2.05800 2.13778 2.08424 2.18245 1.89981 2.20064 2.10035 2.06741 2.11529 2.09717 2.09885 2.08626 2.09598 2.09245 2.09469 2.09715 2.09039 2.09546 2.09110 2.09662 2.09532 1.92246 1.88147 1.80280 1.95181 1.97080 1.92690 1.90641 1.94140 1.93889 1.88494 1.88487 1.90568 0.02326 3.14064 1.50284 -0.63108 -2.67098 2.91588 -0.24954 -0.17745 2.94032 -0.17808 2.96039 2.91617 -0.22855 -0.07830 3.08666 3.08284 -0.03538 1.39595 -2.84028 -0.79643 -1.76529 0.28167 2.32551 0.01861 -3.12607 -3.10383 0.03468 -3.08919 0.06899 0.02852 -3.09648 0.73935 -2.44708 -1.34148 1.75527 2.95635 -0.23008 0.00557 3.13901 -3.13291 0.00053 -0.00418 3.13722 3.12057 -0.02122 -0.01296 3.12883 3.13682 -0.00457 -2.36811 0.74895 0.81600 -2.35012 -0.55639 2.49928 2.58822 -0.63930 3.08758 -0.03639 0.02920 -3.09478 -3.06954 0.02626 -0.01512 3.08068 -0.02074 3.13370 3.10275 -0.02600 -0.00740 3.11384 -3.10352 0.01771 -0.00198 -3.12480 3.12676 0.00394 0.01602 3.13885 -3.10516 0.01768 3.06662 -1.13755 0.98922 -1.12475 0.95427 3.08104 1.06123 3.14026 -1.01616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000035 0.007892 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.251859e-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 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 17 17 18 18 19 19 20 20 21 22 22 22 23 23 23 16 22 13 14 16 7 14 28 7 8 9 10 13 24 25 11 26 12 27 12 29 30 16 15 17 18 19 31 20 32 21 33 21 34 35 23 36 37 38 39 40 1.3978 1.5087 1.2497 1.2694 1.2447 1.4283 1.4015 1.0268 1.4314 1.5218 1.4132 1.4216 1.5387 1.1089 1.104 1.4108 1.0963 1.409 1.0905 1.4122 1.0948 1.0955 1.5507 1.5081 1.4185 1.4194 1.4101 1.0949 1.4133 1.096 1.4162 1.0954 1.4142 1.0958 1.0957 1.5287 1.104 1.1001 1.1057 1.1029 1.1034 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 7 7 14 7 7 8 5 5 6 6 6 6 13 13 24 6 6 11 7 7 12 9 9 12 10 10 11 2 2 8 3 3 5 14 14 17 1 1 4 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 23 23 36 22 22 22 38 38 39 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 14 28 28 8 9 9 6 10 10 13 24 25 24 25 25 11 26 26 12 27 27 12 29 29 11 30 30 8 16 16 5 15 15 17 18 18 4 13 13 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 23 36 37 36 37 37 38 39 40 39 40 40 117.0368 127.1026 117.5281 115.3212 121.4744 118.9868 119.5289 119.2068 121.3094 119.4702 115.1589 108.4539 112.0142 104.9808 109.2502 106.3831 121.5615 118.688 119.7502 120.2392 119.1142 120.6399 119.0203 120.2635 120.7145 120.6917 119.0858 120.2225 124.3076 119.4539 116.1896 124.0162 120.8341 115.1495 117.9391 122.4543 119.4229 125.0475 108.8701 126.0662 120.3367 118.4789 121.1762 120.1591 120.2481 119.5416 120.0951 119.8866 120.0144 120.1536 119.7705 120.0653 119.8114 120.1204 120.0596 110.1542 107.7953 103.3028 111.83 112.9137 110.3989 109.2253 111.2406 111.0892 108.0 107.9848 109.1947 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 16 14 14 28 28 7 7 28 28 8 8 9 9 7 7 7 9 9 9 7 7 8 8 5 5 6 6 6 6 24 24 25 25 6 6 26 26 7 7 27 27 9 9 29 29 2 2 8 8 3 3 5 5 14 14 18 18 14 14 17 17 15 15 31 31 15 15 32 32 17 17 33 33 18 18 34 34 1 1 1 36 36 36 37 37 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 16 16 22 22 22 7 7 7 7 14 14 14 14 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 4 13 23 36 37 6 10 6 10 3 15 3 15 5 10 5 10 13 24 25 13 24 25 11 26 11 26 12 27 12 27 2 16 2 16 2 16 12 29 12 29 11 30 11 30 10 30 10 30 1 4 1 4 17 18 17 18 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 38 39 40 38 39 40 38 39 1.3388 179.946 86.0719 -36.1918 -153.0674 167.0951 -14.2533 -10.2492 168.4024 -10.2363 169.5925 167.1584 -13.0128 -4.5138 176.8095 176.6357 -2.041 80.0964 -162.658 -45.5511 -101.0592 16.1864 133.2933 1.0621 -179.1236 -177.8112 2.0031 -176.9942 3.9446 1.6538 -177.4074 42.4084 -140.1559 -76.7815 100.6542 169.47 -13.0943 0.3345 179.8563 -179.4779 0.0439 -0.2477 179.7417 178.799 -1.2116 -0.7518 179.2589 179.7286 -0.2607 -135.7521 42.8373 46.6805 -134.7301 -31.8759 143.1645 148.2893 -36.6703 176.8552 -2.1165 1.6596 -177.3121 -175.8192 1.5681 -0.8497 176.5375 -1.1871 179.5382 177.7565 -1.5181 -0.4312 178.3872 -177.8369 0.9815 -0.1052 -179.0305 179.1685 0.2433 0.9126 179.8385 -177.9023 1.0236 175.6712 -65.2069 56.6611 -64.4796 54.6424 176.5103 60.7581 179.88 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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0.83167 0.89382 0.75361 0.07272 0.09663 0.13592 1.17436 0.81399 0.75250 0.55964 0.85294 0.84946 0.92362 0.10419 0.17713 0.19997 1.17436 0.81399 0.75181 0.54769 0.87449 0.83737 0.91808 0.18643 0.14492 0.15909 1.17439 0.81411 0.75617 0.51253 0.86431 0.83729 0.91957 0.14407 0.10641 0.08863 1.17438 0.81411 0.75520 0.51003 0.85762 0.84119 0.92383 0.06941 0.15994 0.12708 1.17439 0.81414 0.75653 0.52053 0.87063 0.84711 0.90102 0.16899 0.19050 -0.00873 1.17442 0.81415 0.75305 0.60756 0.77757 0.86133 0.94720 0.08419 0.12150 0.11622 1.17418 0.81435 0.72608 0.68326 0.92493 0.94263 0.87258 0.18731 0.23056 0.13215 0.49899 0.22377 0.50657 0.23155 0.51863 0.24256 0.50684 0.20006 0.48134 0.14051 0.51913 0.24815 0.51812 0.24871 0.51585 0.22356 0.51668 0.21942 0.51809 0.24507 0.51839 0.24030 0.51810 0.24397 0.51119 0.24840 0.51343 0.24578 0.50866 0.26167 0.51027 0.23802 0.51070 0.23819 2.6518 -2.5166 -1.1110 3.8209 -130.4000 -140.0964 -128.8693 -24.2826 5.1594 0.0206 2.7219 -6.9744 4.2526 -24.2826 5.1594 0.0206 41.4029 92.8450 38.5074 21.1706 18.6719 -27.6701 25.3913 15.3063 46.9498 -8.0153 -5213.5893 -3832.6984 -570.1505 213.5703 -53.3630 256.1707 -90.9785 -94.2247 -88.5885 -1520.5075 -967.8658 -754.8834 -31.0397 -70.0857 185.4704 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:23,22,21,19,20,11,12,17,18,9,10,8,15,6,7,13,14,16,5,2,3,4,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:40OO1O1O1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s7;s9;s10s11;s2s8;s3s5;s14;s1s4s13;s15;s15;s17;s18;s19s20;s1;s22;s8;s8;s9;s10;s5;s11;s12;s17;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.441867 0.000000 5.317771 6.308798 0.000000 2.345553 2.998232 7.399957 0.000000 3.272224 4.048324 2.359256 5.161503 0.000000 3.961047 3.035770 4.367509 5.001945 2.466631 0.000000 4.110987 3.823548 2.980938 5.616292 1.428323 1.431394 0.000000 2.888385 2.469263 5.156814 3.694767 2.925104 1.521837 2.576738 0.000000 5.269064 3.623597 5.330159 5.969868 3.751443 1.413153 2.450797 2.536312 0.000000 5.499232 4.900900 2.890553 6.977793 2.484207 2.464127 1.421574 3.870632 2.815939 0.000000 6.408804 4.737230 5.291819 7.257125 4.273143 2.464656 2.845797 3.847010 1.410831 2.451721 0.000000 6.493109 5.275523 4.224541 7.685464 3.767556 2.835752 2.454333 4.356662 2.432652 1.409032 1.412191 0.000000 2.400179 1.249741 5.751120 2.495345 3.395914 2.583542 3.375085 1.538721 3.515652 4.669299 4.766818 5.230420 0.000000 4.089011 5.327490 1.269413 6.178017 1.401487 3.790400 2.533653 4.291984 4.976862 3.027885 5.253162 4.434098 4.701274 0.000000 3.871369 5.786152 2.418306 6.003897 2.456616 4.903803 3.828015 5.037481 6.206501 4.484612 6.634945 5.886910 5.118565 1.508092 0.000000 1.397848 2.423324 6.207689 1.244716 3.940908 3.874862 4.404276 2.622707 4.968075 5.785223 6.219383 6.553773 1.550719 5.009041 4.985980 0.000000 4.911450 7.165356 2.899991 7.120416 3.680818 6.111328 4.992080 6.234971 7.392667 5.496239 7.747210 6.899448 6.423593 2.508213 1.418513 6.157854 0.000000 3.359332 5.246671 3.638802 5.181671 2.969300 5.167109 4.319746 5.054286 6.498396 5.156280 7.080450 6.492780 4.705851 2.566361 1.419352 4.339633 2.450485 0.000000 5.415650 7.939227 4.278687 7.476177 4.867916 7.281082 6.244680 7.225660 8.611461 6.827808 9.045993 8.236436 7.211552 3.813757 2.453817 6.685653 1.410121 2.828284 0.000000 4.074861 6.269591 4.809050 5.673246 4.359639 6.515620 5.725747 6.245483 7.863144 6.558540 8.485611 7.900400 5.744562 3.853617 2.455120 5.073073 2.826338 1.413307 2.448863 0.000000 5.057876 7.552869 5.070158 6.829524 5.144032 7.457606 6.555566 7.232840 8.820846 7.285627 9.375238 8.678494 6.921263 4.342454 2.836812 6.214566 2.448805 2.450619 1.416161 1.414237 0.000000 1.508724 4.779067 6.139444 2.817364 4.434539 5.433006 5.468668 4.335086 6.754871 6.817644 7.883867 7.898881 3.819187 4.916958 4.270281 2.479425 4.989925 3.619563 5.120431 3.813629 4.586859 0.000000 2.490517 5.626025 7.008039 3.395118 5.346308 6.023605 6.243473 4.764973 7.261603 7.617216 8.470911 8.613237 4.538885 5.872461 5.354117 3.240143 5.884265 4.962629 6.018433 5.137904 5.666104 1.528745 0.000000 3.659420 2.847325 6.135690 3.985987 3.987526 2.148052 3.451666 1.108937 2.595319 4.594720 3.995334 4.802682 2.116499 5.343776 6.118237 3.151834 7.274807 6.135619 8.258985 7.286349 8.266620 5.003076 5.178636 0.000000 2.411597 3.326367 4.883438 3.741418 2.772741 2.189605 2.826042 1.104011 3.348690 4.179998 4.555115 4.873809 2.169481 3.975871 4.581922 2.624977 5.632714 4.718479 6.586649 5.835764 6.676922 3.704657 3.964071 1.771784 0.000000 5.570864 3.628166 6.362804 5.898875 4.627405 2.164818 3.440077 2.714092 1.096348 3.912276 2.174279 3.427973 3.597820 5.924757 7.066445 5.050222 8.270736 7.250106 9.439510 8.566657 9.573818 7.036796 7.408020 2.324095 3.609365 0.000000 5.950212 5.707345 2.188635 7.616266 2.708667 3.448029 2.172218 4.744238 3.906179 1.090481 3.441754 2.177308 5.452769 2.708951 4.146481 6.412432 4.990677 4.978708 6.333844 6.323437 6.907565 7.140236 8.010822 5.556996 4.905313 5.002473 0.000000 2.248940 3.537885 3.221728 4.198773 1.026824 2.630257 2.109546 2.518916 4.028795 3.383676 4.822410 4.554063 2.720419 2.061431 2.532618 2.989551 3.805169 2.651424 4.795194 3.950506 4.856468 3.451696 4.410907 3.614370 2.242763 4.727361 3.717472 0.000000 7.392286 5.449690 6.301139 8.063959 5.367682 3.452995 3.940534 4.714245 2.178476 3.445839 1.094762 2.184507 5.598561 6.330074 7.722718 7.096049 8.823748 8.156980 10.131081 9.559489 10.463395 8.878739 9.414879 4.669169 5.473035 2.506604 4.350444 5.898296 0.000000 7.526787 6.275421 4.645262 8.748797 4.645527 3.931174 3.440723 5.451955 3.430097 2.164764 2.179868 1.095492 6.298698 5.091865 6.554155 7.619089 7.464966 7.235589 8.815338 8.621878 9.332431 8.906925 9.646639 5.874997 5.945918 4.339816 2.497479 5.507899 2.522787 0.000000 5.603597 7.754234 2.613535 7.888817 3.950132 6.284820 5.096594 6.561928 7.478427 5.408464 7.702881 6.767359 6.977050 2.673236 2.166137 6.852781 1.094898 3.433643 2.187635 3.920586 3.448586 5.777605 6.511352 7.557300 5.927970 8.399496 4.801124 4.274340 8.747728 7.237059 0.000000 2.974853 4.270505 3.946290 4.494029 2.729605 4.582735 3.897784 4.449503 5.862119 4.812897 6.502556 6.045960 3.886651 2.799900 2.186977 3.657623 3.446424 1.095953 3.923587 2.173927 3.439780 3.550519 4.985617 5.519206 4.324831 6.555755 4.808616 2.299537 7.549013 6.842499 4.339627 0.000000 6.375738 9.005346 4.954728 8.454892 5.810187 8.216625 7.153123 8.176864 9.530261 7.658790 9.919371 9.058804 8.239829 4.681620 3.444979 7.684397 2.174313 3.923657 1.095386 3.441907 2.181123 5.970053 6.713559 9.185913 7.476231 10.371514 7.094082 5.786653 10.995727 9.580972 2.522889 5.018852 0.000000 4.262336 6.246778 5.750389 5.434015 5.044199 6.986003 6.335832 6.596220 8.304759 7.226116 8.996510 8.507927 5.850535 4.737968 3.446145 5.049324 3.921747 2.176262 3.442743 1.095788 2.180271 3.879718 5.275615 7.593269 6.280854 8.928804 7.072794 4.517791 10.045015 9.258561 5.015644 2.497816 4.348718 0.000000 5.832473 8.394971 6.138076 7.422038 6.218217 8.493263 7.630800 8.188986 9.864395 8.373528 10.447603 9.763274 7.786116 5.437760 3.932481 6.948445 3.441544 3.443175 2.182506 2.180121 1.095682 5.145219 6.148347 9.199129 7.618334 10.588065 7.987245 5.877184 11.534498 10.413086 4.356846 4.343101 2.513928 2.512097 0.000000 2.124447 4.814632 6.888437 2.490404 5.129396 6.037799 6.128444 4.911101 7.309528 7.467994 8.458280 8.516499 4.067839 5.633986 4.896524 2.588583 5.664204 3.966708 5.637177 3.942923 4.847814 1.104037 2.193440 5.536771 4.470097 7.532385 7.803313 4.130355 9.427034 9.525020 6.553439 3.752068 6.506461 3.694586 5.259949 0.000000 2.061642 5.366689 5.550089 3.793628 4.201774 5.672722 5.427736 4.805405 7.060694 6.676529 8.058666 7.880491 4.428782 4.371377 3.481781 3.289408 4.023146 2.893917 4.043218 2.938239 3.545229 1.100131 2.203852 5.611906 4.106234 7.491785 6.833536 3.334951 9.103569 8.824880 4.855041 3.133449 4.875453 3.192092 4.133312 1.809940 0.000000 3.444677 6.628855 7.696450 4.204786 6.224772 7.089262 7.221787 5.862071 8.349199 8.568230 9.536533 9.620602 5.587023 6.584305 5.870446 4.214461 6.199197 5.435976 6.097270 5.336311 5.673318 2.161653 1.105674 6.281830 5.042845 8.512478 8.884128 5.310955 10.494860 10.635000 6.851842 5.597858 6.670640 5.410334 5.973450 2.554181 2.543808 0.000000 2.799107 5.397586 7.718769 2.935697 5.844142 6.096674 6.554896 4.689416 7.213062 7.964629 8.512370 8.829660 4.369704 6.567020 6.193357 3.063301 6.853436 5.734372 7.051869 5.986771 6.645470 2.185192 1.102885 4.894808 4.027536 7.196972 8.483199 4.880520 9.384495 9.898164 7.474896 5.579345 7.785934 6.015634 7.126078 2.521496 3.117782 1.786762 0.000000 2.728405 5.862384 6.545375 4.074081 5.030300 5.695334 5.875773 4.532154 6.917241 7.201197 8.075750 8.185566 4.670315 5.515187 5.155618 3.644009 5.590694 5.063582 5.884569 5.402912 5.796491 2.183710 1.103439 4.926161 3.569970 7.106086 7.581068 4.208544 9.017640 9.196083 6.053893 5.187109 6.516797 5.746517 6.378209 3.110476 2.555531 1.787038 1.798377 0.000000 0.3018551 0.2138601 0.1384211 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= 260 260 260 260 260 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 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= 12994 LenP2D= 40969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.29D-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= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1049.93060657723 -1049.70174602599 0.228860551241 -1050.24815686713 -0.546410841142 -1050.30835248197 -0.060195614836 -1050.39971424597 -0.091361764008 -1050.40971882814 -0.010004582169 -1050.41141326687 -0.001694438728 -1050.41152579390 -0.000112527029 -1050.41154723445 -0.000021440552 -1050.41155118089 -0.000003946436 -1050.41156903269 -0.000017851798 -1050.41156926709 -0.000000234400 -1050.41156934688 -0.000000079793 -1050.41156953074 -0.000000183857 -1050.41156954901 -0.000000018271 -1050.41156955030 -0.000000001294 -1050.41156955040 -0.000000000096 -1050.41156955041 -0.000000000011 -1050.41156955 18 1.046578497474e+03 -6.243736948269e+03 2.250192448633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04329552e+00 -9.90091814e-01 -4.37093372e-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 0.001991963 0.021343121 0.009380835 -0.060139645 0.005787321 0.058545307 0.021447883 0.070381239 -0.006862195 -0.019029544 -0.063930732 -0.031032071 -0.004293534 0.000257630 0.000125879 -0.003184724 0.003570356 -0.004719461 0.010009304 -0.006639078 0.001287660 0.001258705 0.006272787 -0.018814462 -0.005058484 -0.002166299 -0.001045528 0.011840967 0.006928928 0.005967974 -0.009821440 0.006865970 0.001335843 -0.001592243 0.008818844 0.002408632 0.058243677 -0.024521527 -0.054203694 -0.025953859 -0.065773940 0.003833998 -0.008389197 0.007377065 -0.001531648 0.000228729 0.053127191 0.022209608 0.002617439 0.004653571 -0.007313406 -0.005001960 -0.000121265 0.006784458 0.006691225 -0.000508750 -0.008577393 0.002360376 -0.004731909 0.009439048 0.008712862 -0.008250757 0.001099163 0.009198155 -0.003453755 0.011433148 0.004105653 -0.001806996 -0.010432709 0.001786355 0.000813251 0.006789515 -0.001768886 -0.003313669 0.005618676 -0.002201760 -0.002118319 -0.001980103 -0.003536400 -0.002440621 -0.001088840 0.004404379 0.001194490 0.000783101 -0.004200099 0.002480374 -0.000229877 0.000366719 0.003144625 0.001311788 -0.000761601 0.001945476 -0.002060508 -0.002237631 0.000970840 0.002492170 0.002421291 -0.000897526 -0.003204309 0.000918509 -0.002066727 0.003837513 0.003024169 -0.002657414 0.000388908 0.001464552 -0.000402344 -0.000470271 0.002269627 -0.007428558 -0.004615851 0.003547569 -0.002662103 0.001764711 -0.002912533 -0.002323984 -0.000593531 0.001173430 0.002283196 0.001937920 0.070381239 0.017382869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1050.43609407692 -1050.43648969448 -0.000395617561 -1050.43647375987 0.000015934611 -1050.43649424644 -0.000020486574 -1050.43658139439 -0.000087147953 -1050.43657859712 0.000002797273 -1050.43658214426 -0.000003547138 -1050.43658213048 0.000000013780 -1050.43658224918 -0.000000118703 -1050.43658225395 -0.000000004771 -1050.43658225433 -0.000000000374 -1050.43658225434 -0.000000000013 -1050.43658225433 0.000000000013 -1050.43658225 13 1.045339621787e+03 -6.153407552908e+03 2.205835077503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -18.842363 -18.798767 -18.797886 -18.743858 -14.046254 -10.058971 -10.030487 -10.013079 -9.980004 -9.959435 -9.936541 -9.933539 -9.929320 -9.927818 -9.926312 -9.925508 -9.923281 -9.921577 -9.914568 -9.910829 -9.907207 -9.905532 -9.901486 -1.040661 -0.993285 -0.965113 -0.956504 -0.867422 -0.795760 -0.780570 -0.740701 -0.721565 -0.708965 -0.692861 -0.675750 -0.670116 -0.630670 -0.600066 -0.579225 -0.567636 -0.560072 -0.545512 -0.520600 -0.513154 -0.497430 -0.479864 -0.467684 -0.454201 -0.445928 -0.440527 -0.433467 -0.427433 -0.421103 -0.415310 -0.406507 -0.400806 -0.396032 -0.390501 -0.387138 -0.379361 -0.374235 -0.373472 -0.366408 -0.361453 -0.353110 -0.344838 -0.341106 -0.329566 -0.325404 -0.322232 -0.318946 -0.316397 -0.308678 -0.289991 -0.274813 -0.273260 -0.245094 -0.244268 -0.237269 -0.223482 -0.209635 -0.199665 -0.131282 -0.084319 -0.056867 -0.049249 -0.040670 -0.036841 0.002635 0.023104 0.060923 0.074780 0.075664 0.083841 0.090044 0.094982 0.098203 0.108397 0.113773 0.118366 0.123160 0.124965 0.131502 0.133840 0.140920 0.143855 0.146926 0.149889 0.153801 0.157721 0.167540 0.169944 0.176814 0.185650 0.188896 0.190413 0.198890 0.199876 0.222488 0.226107 0.230761 0.234622 0.245884 0.249100 0.250629 0.254450 0.258487 0.264667 0.270731 0.272454 0.284666 0.286817 0.294302 0.296673 0.302231 0.313812 0.315768 0.326425 0.329806 0.335801 0.338650 0.348675 0.350019 0.355033 0.361710 0.365906 0.367812 0.375766 0.379580 0.386715 0.387387 0.392644 0.395458 0.403216 0.407018 0.413649 0.418873 0.424008 0.427548 0.430281 0.436748 0.448616 0.461552 0.469102 0.470226 0.472079 0.478629 0.490426 0.493561 0.511657 0.525779 0.535339 0.543212 0.555009 0.567933 0.576598 0.586273 0.601769 0.610643 0.619908 0.622886 0.630229 0.640272 0.654092 0.678754 0.686103 0.699960 0.708379 0.718267 0.728096 0.738227 0.760304 0.774952 0.786319 0.796425 0.821632 0.827393 0.847943 0.853560 0.873970 0.887555 0.891255 0.908699 0.916394 0.919563 0.923764 0.933190 0.960108 0.967591 0.971047 0.983101 1.000429 1.007802 1.023585 1.033653 1.057203 1.064777 1.073570 1.097141 1.101965 1.112466 1.128377 1.154735 1.164024 1.168700 1.188130 1.207580 1.238519 1.246276 1.251172 1.298647 1.322005 1.363722 1.406761 1.442750 1.483731 1.493962 1.617882 1.679146 1.687917 1.714377 22.267369 22.311405 22.394283 22.465935 22.488311 22.519302 22.539372 22.543825 22.576518 22.582929 22.601177 22.635618 22.643948 22.666005 22.672725 22.693201 22.760284 22.781611 31.520481 41.463449 41.496332 41.513171 41.554479 29.116137 29.116454 29.116764 29.117211 22.044327 15.955618 15.955441 15.956681 15.959398 15.955998 15.954351 15.953641 15.954919 15.954500 15.956079 15.955814 15.955741 15.954580 15.956626 15.954674 15.955467 15.955732 15.953897 2.490422 2.691372 2.832569 2.450130 2.084383 1.508662 1.564645 1.543397 1.537106 1.632724 1.616214 1.688935 1.673573 1.660633 1.661762 1.606808 1.460833 1.459652 1.537808 1.612195 1.641825 1.328117 1.241324 1.503307 1.551675 1.381804 1.636795 1.458008 1.462177 1.478284 1.544883 1.368114 1.375852 1.880089 1.300944 1.382721 1.486566 1.496508 1.371160 1.432866 2.066038 1.403848 1.556881 1.338373 1.418716 1.526096 1.340923 1.513042 1.413841 1.439566 2.304860 2.067481 1.873683 1.204032 1.337395 2.001691 1.609809 2.333286 1.573358 2.230940 1.684568 1.471101 2.142812 1.489971 1.570667 1.924680 2.241086 1.423554 1.686583 1.164371 1.705072 1.255991 1.621005 1.314450 1.385513 1.447526 1.343954 1.338703 1.249923 1.194029 1.280710 1.296176 1.458747 1.276251 1.340753 1.471277 1.601754 1.670662 1.340397 1.476893 1.641738 1.341583 1.714440 1.460070 1.263383 1.652740 1.856771 1.365643 1.328907 1.289004 1.470708 1.357638 1.325851 1.536532 1.328771 1.426876 1.608533 1.539177 1.449927 1.550321 1.580738 1.683279 1.585194 1.789304 1.694401 1.858355 1.579867 1.853656 1.708980 2.130438 1.949425 1.649849 1.671904 1.670309 2.004314 1.778870 1.751858 1.820196 1.930515 1.996842 1.805092 1.859577 1.993729 2.231363 2.148365 1.952717 2.089982 2.380685 2.102837 1.917381 1.801964 1.858315 2.054199 1.861504 2.334966 2.711661 2.111215 2.138091 2.319695 2.476727 2.050818 2.218967 2.257532 2.209303 2.006718 3.331708 2.986142 2.196915 2.186805 2.174707 2.225496 2.378914 2.651239 2.530215 2.645656 2.577701 2.537429 2.424045 2.554093 2.469802 2.623858 2.768101 2.617929 2.592317 2.591586 2.719986 2.826032 2.851723 2.897341 2.823581 2.780852 2.818917 2.955304 2.826337 2.901591 2.877057 2.946516 2.856667 2.839330 2.836639 3.005639 2.806869 2.934794 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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 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 1.13241 0.85930 0.94774 0.90391 1.02842 1.16847 1.21347 0.20836 0.40178 0.43996 1.13260 0.85904 0.98769 0.85887 1.00924 1.25002 1.08971 0.30094 0.39879 0.23542 1.13252 0.85918 0.97282 0.86754 1.30175 1.05016 1.02399 0.43213 0.23242 0.37667 1.13257 0.85909 0.98291 0.85547 1.23836 1.08588 1.03952 0.40929 0.22280 0.35923 1.15913 0.83108 0.81903 0.77587 0.96469 1.00056 1.15442 0.10491 0.20772 0.48144 1.17433 0.81396 0.74873 0.38353 0.91568 0.86630 0.81651 -0.15704 -0.11914 0.19065 1.17438 0.81393 0.76081 0.36057 0.83469 0.91849 0.81845 -0.08462 -0.10673 0.18735 1.17420 0.81408 0.71928 0.74799 0.94976 0.87499 0.88190 0.30841 0.08968 0.15692 1.17440 0.81403 0.75418 0.55094 0.92133 0.92072 0.77012 0.13133 0.08894 0.24863 1.17434 0.81403 0.75231 0.55905 0.96365 0.89768 0.76545 0.11200 0.08335 0.23597 1.17439 0.81416 0.75360 0.52614 0.93137 0.91035 0.76980 0.10943 0.03215 0.23446 1.17441 0.81410 0.75472 0.54878 0.91118 0.93682 0.75641 -0.03852 0.14185 0.23806 1.17468 0.81377 0.79483 0.40022 0.73903 0.84545 0.85506 0.13983 0.08413 0.04021 1.17451 0.81398 0.78732 0.27175 0.86479 0.87601 0.75105 0.12215 0.05294 0.17676 1.17436 0.81390 0.75307 0.47258 0.90427 0.85664 0.84284 -0.07329 -0.00489 0.02735 1.17466 0.81384 0.80711 0.29542 0.80180 0.89881 0.73553 0.07641 0.07113 0.15051 1.17441 0.81400 0.75517 0.56603 0.89450 0.87895 0.83059 0.05217 0.16822 0.22182 1.17439 0.81399 0.75263 0.55699 0.92742 0.84788 0.83468 0.18483 0.10282 0.16376 1.17442 0.81414 0.75555 0.53074 0.92504 0.85367 0.82594 0.14283 0.05873 0.14390 1.17441 0.81414 0.75463 0.52375 0.89909 0.86657 0.84096 -0.01861 0.18885 0.20173 1.17444 0.81415 0.75754 0.53063 0.91469 0.86165 0.82005 0.09634 0.13931 0.12773 1.17446 0.81415 0.75288 0.61769 0.81904 0.81382 0.93483 0.12532 0.10094 0.09272 1.17422 0.81439 0.72688 0.68270 0.93483 0.91964 0.86727 0.22514 0.19971 0.11968 0.50300 0.23038 0.50786 0.21981 0.51643 0.25416 0.50708 0.18967 0.48725 0.15145 0.51559 0.25435 0.51550 0.25468 0.51091 0.21867 0.51487 0.23541 0.51515 0.25072 0.51519 0.24820 0.51522 0.24948 0.51029 0.25083 0.51338 0.23510 0.50560 0.26581 0.50837 0.24260 0.50801 0.26246 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 -0.303812 -0.122306 -0.249187 -0.185125 -0.498866 0.366509 0.322684 -0.717213 -0.374608 -0.357836 -0.255856 -0.237807 0.112787 0.108732 0.233164 0.174767 -0.355861 -0.359400 -0.224961 -0.245501 -0.236538 -0.245846 -0.664442 0.266618 0.272336 0.229416 0.303242 0.361303 0.230057 0.229822 0.270422 0.249722 0.234134 0.236613 0.235292 0.238874 0.251526 0.228581 0.249029 0.229532 0.00000 8.67101067e-01 -1.32317798e+00 -1.14084870e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2040 -3.3632 -2.8997 4.9575 -123.3226 -136.3204 -136.6399 -21.0143 8.8508 8.1796 8.7717 -4.2261 -4.5456 -21.0143 8.8508 8.1796 31.0104 62.6772 -0.1006 9.9017 17.3192 -39.2546 13.0989 -0.3378 -9.9184 -25.9358 -4835.8557 -4255.4663 -674.8529 241.0425 -61.3275 111.2715 122.6861 -113.4873 -20.6093 -1605.2656 -1081.8618 -837.3911 -22.8161 -0.9923 152.6506 0 -1050.4365823 4.703E-9 6.626E-5 6.5215599,-3.1420049,-3.379555,-15.6236502,6.5803675,6.0813225 C01 [X(C18H17N1O4)] 0.8671011 -1.323178 -1.1408487 @ 0.000177469 0.000035459 -0.000064030 -0.000058973 -0.000020582 0.000153504 -0.000012745 0.000033953 -0.000013114 0.000007595 -0.000073351 -0.000001933 -0.000132013 -0.000044570 0.000070049 0.000128278 0.000099220 -0.000031024 -0.000018720 -0.000080558 -0.000048209 -0.000047419 -0.000118416 0.000051585 -0.000066912 0.000049813 0.000014514 -0.000015823 0.000022916 0.000032593 -0.000049604 -0.000040705 -0.000015006 0.000063931 0.000019523 0.000016688 0.000134435 0.000071459 -0.000247133 0.000210770 -0.000013892 -0.000070673 -0.000247809 -0.000067706 0.000158470 -0.000175225 -0.000011240 0.000140079 0.000201533 -0.000009467 -0.000043989 0.000008924 0.000068548 -0.000093341 -0.000028873 0.000037612 -0.000061957 0.000039704 -0.000009162 0.000009424 -0.000009294 -0.000032186 0.000026564 -0.000034364 0.000020646 0.000019619 0.000011206 -0.000020633 -0.000040010 -0.000003754 -0.000008400 -0.000022162 -0.000005247 0.000023684 0.000046205 0.000003118 -0.000011377 0.000007814 -0.000036687 0.000022421 -0.000004694 0.000015085 0.000031274 -0.000026132 0.000000399 0.000005260 0.000004048 0.000004395 0.000002925 0.000002795 -0.000044837 0.000015060 -0.000007077 0.000001774 -0.000003420 0.000026923 0.000006196 0.000007009 0.000000455 0.000001600 -0.000010185 -0.000013744 -0.000004721 -0.000007609 0.000001222 0.000007484 -0.000015108 0.000010001 -0.000007814 0.000024909 0.000002115 -0.000004850 -0.000008086 0.000012064 -0.000003987 0.000007576 0.000000904 -0.000014225 0.000007387 -0.000003407 294.1968999999998 AuxInfo=1/0/N:23,22,21,19,20,11,12,17,18,9,10,8,15,6,7,13,14,16,5,2,3,4,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:40OO1O1O1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s7;s9;s10s11;s2s8;s3s5;s14;s1s4s13;s15;s15;s17;s18;s19s20;s1;s22;s8;s8;s9;s10;s5;s11;s12;s17;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000241329 EM64L-G09RevD.01 16-Jan-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:23,22,21,19,20,11,12,17,18,9,10,8,15,6,7,13,14,16,5,2,3,4,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:40OO1O1O1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s7;s9;s10s11;s2s8;s3s5;s14;s1s4s13;s15;s15;s17;s18;s19s20;s1;s22;s8;s8;s9;s10;s5;s11;s12;s17;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16800.inp" -scrdir="/scratch/" chk=000241329-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 000241329 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| 0.000373 0.000079 0.115858 0.027254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.150740e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1851.7963524383 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:23,22,21,19,20,11,12,17,18,9,10,8,15,6,7,13,14,16,5,2,3,4,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:40OO1O1O1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s7;s9;s10s11;s2s8;s3s5;s14;s1s4s13;s15;s15;s17;s18;s19s20;s1;s22;s8;s8;s9;s10;s5;s11;s12;s17;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.441866 0.000000 5.317770 6.308798 0.000000 2.345552 2.998231 7.399957 0.000000 3.272224 4.048323 2.359256 5.161502 0.000000 3.961048 3.035770 4.367509 5.001945 2.466631 0.000000 4.110987 3.823547 2.980938 5.616292 1.428324 1.431394 0.000000 2.888384 2.469262 5.156814 3.694767 2.925103 1.521837 2.576738 0.000000 5.269064 3.623596 5.330159 5.969868 3.751443 1.413153 2.450797 2.536312 0.000000 5.499232 4.900900 2.890553 6.977793 2.484208 2.464126 1.421574 3.870632 2.815939 0.000000 6.408803 4.737230 5.291818 7.257125 4.273143 2.464655 2.845796 3.847010 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7.476176 4.867917 7.281083 6.244681 7.225660 8.611462 6.827809 9.045994 8.236436 7.211553 3.813758 2.453818 6.685653 1.410121 2.828284 0.000000 4.074862 6.269591 4.809049 5.673246 4.359639 6.515620 5.725747 6.245483 7.863144 6.558541 8.485611 7.900400 5.744562 3.853616 2.455120 5.073073 2.826338 1.413307 2.448862 0.000000 5.057876 7.552869 5.070158 6.829523 5.144032 7.457606 6.555566 7.232840 8.820846 7.285627 9.375237 8.678494 6.921263 4.342453 2.836812 6.214565 2.448805 2.450618 1.416160 1.414236 0.000000 1.508724 4.779066 6.139443 2.817363 4.434538 5.433006 5.468669 4.335086 6.754871 6.817644 7.883867 7.898880 3.819187 4.916957 4.270281 2.479424 4.989925 3.619563 5.120430 3.813629 4.586859 0.000000 2.490518 5.626025 7.008040 3.395118 5.346308 6.023606 6.243474 4.764973 7.261603 7.617217 8.470911 8.613237 4.538886 5.872461 5.354117 3.240143 5.884265 4.962630 6.018434 5.137904 5.666104 1.528746 0.000000 3.659420 2.847324 6.135690 3.985987 3.987526 2.148053 3.451667 1.108937 2.595318 4.594719 3.995334 4.802682 2.116499 5.343776 6.118236 3.151835 7.274807 6.135620 8.258985 7.286350 8.266620 5.003076 5.178637 0.000000 2.411596 3.326367 4.883437 3.741418 2.772741 2.189606 2.826042 1.104011 3.348690 4.179998 4.555115 4.873809 2.169481 3.975870 4.581921 2.624977 5.632713 4.718479 6.586649 5.835763 6.676921 3.704656 3.964071 1.771784 0.000000 5.570864 3.628166 6.362803 5.898875 4.627404 2.164818 3.440076 2.714092 1.096347 3.912275 2.174278 3.427972 3.597819 5.924756 7.066444 5.050222 8.270735 7.250106 9.439510 8.566657 9.573817 7.036795 7.408021 2.324095 3.609365 0.000000 5.950212 5.707344 2.188635 7.616265 2.708667 3.448028 2.172217 4.744237 3.906180 1.090482 3.441754 2.177308 5.452769 2.708951 4.146480 6.412431 4.990676 4.978707 6.333844 6.323436 6.907565 7.140235 8.010822 5.556996 4.905313 5.002472 0.000000 2.248940 3.537884 3.221728 4.198772 1.026823 2.630257 2.109546 2.518915 4.028795 3.383676 4.822410 4.554063 2.720419 2.061431 2.532618 2.989551 3.805169 2.651424 4.795195 3.950506 4.856468 3.451696 4.410907 3.614370 2.242763 4.727360 3.717471 0.000000 7.392286 5.449690 6.301139 8.063958 5.367682 3.452994 3.940534 4.714245 2.178476 3.445838 1.094762 2.184507 5.598560 6.330074 7.722717 7.096049 8.823748 8.156980 10.131081 9.559489 10.463394 8.878739 9.414879 4.669169 5.473035 2.506603 4.350445 5.898295 0.000000 7.526787 6.275421 4.645262 8.748796 4.645527 3.931173 3.440723 5.451955 3.430097 2.164764 2.179868 1.095492 6.298698 5.091865 6.554154 7.619089 7.464966 7.235589 8.815338 8.621877 9.332430 8.906925 9.646639 5.874997 5.945918 4.339816 2.497479 5.507899 2.522787 0.000000 5.603598 7.754234 2.613535 7.888817 3.950133 6.284820 5.096595 6.561928 7.478428 5.408464 7.702880 6.767359 6.977051 2.673237 2.166138 6.852781 1.094898 3.433642 2.187636 3.920586 3.448586 5.777605 6.511352 7.557300 5.927970 8.399496 4.801124 4.274341 8.747728 7.237058 0.000000 2.974853 4.270504 3.946291 4.494028 2.729605 4.582735 3.897785 4.449503 5.862119 4.812898 6.502555 6.045960 3.886651 2.799900 2.186978 3.657623 3.446425 1.095954 3.923587 2.173927 3.439780 3.550519 4.985618 5.519206 4.324831 6.555755 4.808615 2.299537 7.549013 6.842499 4.339627 0.000000 6.375738 9.005346 4.954728 8.454892 5.810187 8.216625 7.153124 8.176863 9.530261 7.658791 9.919370 9.058805 8.239829 4.681620 3.444980 7.684397 2.174313 3.923656 1.095386 3.441907 2.181124 5.970053 6.713559 9.185913 7.476231 10.371514 7.094082 5.786653 10.995727 9.580972 2.522889 5.018852 0.000000 4.262337 6.246778 5.750389 5.434015 5.044199 6.986003 6.335833 6.596219 8.304759 7.226117 8.996510 8.507927 5.850535 4.737968 3.446145 5.049324 3.921748 2.176262 3.442743 1.095789 2.180271 3.879718 5.275616 7.593270 6.280853 8.928804 7.072793 4.517792 10.045015 9.258562 5.015644 2.497816 4.348718 0.000000 5.832473 8.394971 6.138076 7.422038 6.218217 8.493263 7.630801 8.188985 9.864396 8.373529 10.447603 9.763275 7.786116 5.437760 3.932482 6.948445 3.441544 3.443175 2.182506 2.180121 1.095683 5.145219 6.148347 9.199129 7.618333 10.588065 7.987245 5.877184 11.534498 10.413086 4.356846 4.343101 2.513928 2.512097 0.000000 2.124447 4.814632 6.888437 2.490404 5.129396 6.037799 6.128445 4.911101 7.309528 7.467995 8.458280 8.516499 4.067839 5.633986 4.896525 2.588583 5.664204 3.966708 5.637177 3.942924 4.847814 1.104037 2.193440 5.536772 4.470097 7.532385 7.803313 4.130356 9.427035 9.525020 6.553440 3.752068 6.506461 3.694586 5.259949 0.000000 2.061642 5.366689 5.550089 3.793628 4.201774 5.672722 5.427737 4.805405 7.060694 6.676529 8.058665 7.880491 4.428782 4.371377 3.481782 3.289408 4.023146 2.893917 4.043219 2.938239 3.545228 1.100131 2.203853 5.611906 4.106234 7.491785 6.833536 3.334952 9.103569 8.824880 4.855042 3.133449 4.875453 3.192092 4.133312 1.809940 0.000000 3.444677 6.628855 7.696450 4.204786 6.224772 7.089262 7.221787 5.862071 8.349199 8.568230 9.536533 9.620602 5.587023 6.584305 5.870446 4.214460 6.199197 5.435977 6.097270 5.336311 5.673318 2.161654 1.105673 6.281830 5.042845 8.512478 8.884127 5.310955 10.494860 10.634999 6.851843 5.597858 6.670640 5.410334 5.973450 2.554181 2.543808 0.000000 2.799107 5.397585 7.718768 2.935698 5.844141 6.096674 6.554896 4.689416 7.213062 7.964629 8.512370 8.829659 4.369704 6.567020 6.193357 3.063301 6.853435 5.734372 7.051869 5.986771 6.645470 2.185192 1.102884 4.894808 4.027536 7.196972 8.483199 4.880520 9.384495 9.898163 7.474896 5.579344 7.785933 6.015634 7.126078 2.521496 3.117782 1.786762 0.000000 2.728405 5.862384 6.545374 4.074082 5.030299 5.695334 5.875773 4.532154 6.917241 7.201197 8.075750 8.185565 4.670315 5.515187 5.155618 3.644009 5.590694 5.063583 5.884570 5.402913 5.796490 2.183710 1.103440 4.926161 3.569970 7.106086 7.581067 4.208545 9.017640 9.196083 6.053893 5.187109 6.516797 5.746517 6.378209 3.110477 2.555531 1.787038 1.798378 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:23,22,21,19,20,11,12,17,18,9,10,8,15,6,7,13,14,16,5,2,3,4,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:40OO1O1O1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s7;s9;s10s11;s2s8;s3s5;s14;s1s4s13;s15;s15;s17;s18;s19s20;s1;s22;s8;s8;s9;s10;s5;s11;s12;s17;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3018552 0.2138601 0.1384211 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= 12994 LenP2D= 40969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.29D-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= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1049.94699819886 -1049.96683480383 -0.019836604976 -1048.11522265318 1.851612150651 -1050.14598216789 -2.030759514707 -1050.32034600113 -0.174363833237 -1050.04851433116 0.271831669968 -1050.39573758849 -0.347223257336 -1050.43424079236 -0.038503203864 -1050.43594577880 -0.001704986439 -1050.43634701306 -0.000401234265 -1050.43643841404 -0.000091400980 -1050.43651359889 -0.000075184852 -1050.43656772228 -0.000054123385 -1050.43660739143 -0.000039669152 -1050.43661989420 -0.000012502769 -1050.43655701738 0.000062876817 -1050.43655699841 0.000000018972 -1050.43655725766 -0.000000259252 -1050.43655731927 -0.000000061603 -1050.43655737027 -0.000000051007 -1050.43655737190 -0.000000001628 -1050.43655737213 -0.000000000230 -1050.43655737216 -0.000000000029 -1050.43655737216 0.000000000004 -1050.43655737 24 1.045339750845e+03 -6.153408326943e+03 2.205835666287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134267. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. 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= 6.12D+02 1.27D+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= 1.98D+02 2.26D+00. 120 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.67D-01 6.74D-02. 120 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.97D-04 9.90D-04. 94 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 3.94D-08 1.80D-05. 13 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 5.54D-12 2.23D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.98D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 590 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.987 1.769 214.412 3.611 -17.984 133.842 528.870 -8.323 433.698 15.744 -67.905 254.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4430.500S 2018-01-16T10:31:05.000+01:00 -18.84234 -18.79876 -18.79788 -18.74386 -14.04624 -10.05895 -10.03048 -10.01308 -9.98001 -9.95942 -9.93655 -9.93354 -9.92931 -9.92783 -9.92631 -9.92551 -9.92328 -9.92157 -9.91457 -9.91082 -9.90720 -9.90552 -9.90148 -1.04065 -0.99328 -0.96511 -0.95650 -0.86742 -0.79576 -0.78057 -0.74070 -0.72156 -0.70897 -0.69286 -0.67574 -0.67011 -0.63067 -0.60006 -0.57922 -0.56764 -0.56007 -0.54551 -0.52059 -0.51315 -0.49742 -0.47986 -0.46768 -0.45420 -0.44593 -0.44052 -0.43346 -0.42743 -0.42110 -0.41531 -0.40651 -0.40080 -0.39603 -0.39050 -0.38713 -0.37936 -0.37423 -0.37347 -0.36640 -0.36145 -0.35311 -0.34483 -0.34111 -0.32957 -0.32540 -0.32223 -0.31894 -0.31640 -0.30867 -0.28998 -0.27481 -0.27325 -0.24510 -0.24427 -0.23726 -0.22347 -0.20964 -0.19966 -0.13128 -0.08432 -0.05687 -0.04925 -0.04066 -0.03684 0.00264 0.02311 0.06095 0.07481 0.07569 0.08384 0.09004 0.09497 0.09821 0.10840 0.11378 0.11837 0.12316 0.12497 0.13152 0.13384 0.14092 0.14386 0.14693 0.14990 0.15380 0.15773 0.16754 0.16994 0.17682 0.18566 0.18896 0.19042 0.19891 0.19989 0.22250 0.22611 0.23080 0.23465 0.24592 0.24909 0.25064 0.25448 0.25852 0.26469 0.27078 0.27247 0.28468 0.28683 0.29432 0.29668 0.30227 0.31384 0.31575 0.32643 0.32982 0.33583 0.33868 0.34869 0.35002 0.35504 0.36173 0.36591 0.36783 0.37578 0.37960 0.38675 0.38739 0.39265 0.39549 0.40326 0.40704 0.41365 0.41888 0.42403 0.42756 0.43028 0.43676 0.44860 0.46155 0.46909 0.47022 0.47207 0.47866 0.49045 0.49359 0.51168 0.52582 0.53535 0.54322 0.55501 0.56795 0.57660 0.58627 0.60182 0.61064 0.61992 0.62289 0.63026 0.64028 0.65411 0.67877 0.68611 0.69995 0.70839 0.71825 0.72810 0.73825 0.76036 0.77498 0.78634 0.79647 0.82165 0.82741 0.84794 0.85357 0.87397 0.88756 0.89127 0.90871 0.91639 0.91956 0.92376 0.93318 0.96012 0.96762 0.97106 0.98313 1.00043 1.00782 1.02357 1.03367 1.05728 1.06480 1.07362 1.09716 1.10199 1.11247 1.12838 1.15473 1.16404 1.16871 1.18812 1.20765 1.23852 1.24631 1.25118 1.29865 1.32203 1.36376 1.40674 1.44280 1.48373 1.49401 1.61787 1.67916 1.68791 1.71437 22.26737 22.31141 22.39429 22.46593 22.48831 22.51931 22.53938 22.54383 22.57652 22.58294 22.60117 22.63561 22.64395 22.66601 22.67273 22.69321 22.76028 22.78162 31.52049 41.46347 41.49634 41.51318 41.55447 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 -0.303859 -0.122338 -0.249168 -0.185184 -0.499007 0.366742 0.323035 -0.717426 -0.374625 -0.358234 -0.255817 -0.237912 0.112906 0.108675 0.233069 0.174933 -0.355836 -0.359393 -0.224942 -0.245506 -0.236525 -0.246018 -0.664343 0.266668 0.272409 0.229422 0.303306 0.361340 0.230040 0.229852 0.270397 0.249767 0.234117 0.236610 0.235288 0.238850 0.251623 0.228573 0.249000 0.229513 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 -0.303859 -0.122338 -0.249168 -0.185184 -0.137666 0.366742 0.323035 -0.178349 -0.145203 -0.054928 -0.025776 -0.008060 0.112906 0.108675 0.233069 0.174933 -0.085439 -0.109626 0.009175 -0.008896 -0.001237 0.244454 0.042743 0.00000 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