Gaussian 09 GINC-KIMIK2027 CBGUSER 000263055 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.16819999999984 0 1 AuxInfo=1/0/N:18,19,14,15,10,7,16,17,20,21,8,9,11,12,13,6,4,5,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33OOO1OOCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s2s8;s2s9;s1s3s10;s8;s9;s11;s12;s14;s15;s4s16s18;s5s17s19;s7;s7;s10;s10;s14;s15;s16;s17;s18;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22585.inp" -scrdir="/scratch/" chk=000263055.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 000263055 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 14 14 15 15 16 16 17 17 18 18 19 19 6 13 11 12 13 20 32 21 33 7 8 9 10 22 23 11 14 12 15 13 24 25 16 17 18 26 19 27 20 28 21 29 20 30 21 31 1.4807 1.3856 1.3918 1.3917 1.2004 1.3655 0.9924 1.3669 0.9919 1.5582 1.5019 1.5026 1.5269 1.1051 1.1049 1.4019 1.4095 1.4058 1.4053 1.5126 1.1075 1.1072 1.4009 1.3974 1.3876 1.0932 1.3919 1.0932 1.3989 1.0847 1.4002 1.088 1.4117 1.0882 1.4094 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 20 21 1 1 1 7 7 8 6 6 6 10 10 22 6 6 11 6 6 12 7 7 7 13 13 24 2 2 8 2 2 9 1 1 3 8 8 18 9 9 19 11 11 20 12 12 21 14 14 20 15 15 21 4 4 16 5 5 17 1 2 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 13 12 32 33 7 8 9 8 9 9 10 22 23 22 23 23 11 14 14 12 15 15 13 24 25 24 25 25 8 16 16 9 17 17 3 10 10 18 26 26 19 27 27 20 28 28 21 29 29 20 30 30 21 31 31 16 18 18 17 19 19 111.9985 117.5915 112.5319 112.3907 105.43 106.6632 106.4553 112.6159 112.672 112.3617 106.326 110.8006 110.8448 111.8003 111.82 105.3424 120.9596 121.3272 117.7101 120.905 121.3632 117.7267 105.7897 112.5528 112.6085 110.2863 110.3594 105.3213 123.2894 113.382 123.325 123.1428 113.5919 123.2631 119.2572 110.4531 130.2896 121.2374 118.8354 119.9263 121.2445 118.9474 119.8073 116.5463 120.3221 123.1258 116.6489 121.814 121.531 118.7411 121.9024 119.353 118.6906 120.4901 120.8153 122.3731 115.2353 122.3916 115.2935 122.3316 122.3748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 13 13 13 6 6 12 12 11 11 32 32 33 33 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 7 7 8 8 6 6 6 22 22 22 23 23 23 6 6 14 14 6 6 11 11 6 6 15 15 6 6 12 12 7 7 24 24 25 25 2 2 8 8 2 2 9 9 8 8 26 26 9 9 27 27 11 11 28 28 12 12 29 29 14 14 30 30 15 15 31 31 1 1 1 1 1 2 2 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 13 13 11 11 12 12 20 20 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 7 8 9 3 10 8 16 9 17 16 18 17 19 10 22 23 10 22 23 10 22 23 11 14 11 14 11 14 12 15 12 15 12 15 13 24 25 13 24 25 13 24 25 2 16 2 16 18 26 18 26 2 17 2 17 19 27 19 27 1 3 1 3 1 3 20 28 20 28 21 29 21 29 20 30 20 30 21 31 21 31 4 18 4 18 5 19 5 19 4 16 4 16 5 17 5 17 0.18 -119.7559 120.0788 -179.7526 0.1563 9.555 -171.1159 -9.4935 171.0304 0.9452 -178.9846 -178.5972 1.3007 -0.4344 -122.118 121.2987 115.4928 -6.1908 -122.7741 -116.1413 122.1751 5.5918 -127.5856 51.7532 117.229 -63.4322 -11.2989 168.0398 127.7469 -51.4186 -117.1631 63.6714 11.3355 -167.83 0.5184 -119.9842 121.1427 121.5625 1.0599 -117.8132 -120.5913 118.9061 0.033 1.3077 -177.9553 -178.0543 2.6827 178.4204 -1.9299 -2.2201 177.4296 -1.4 178.0258 177.795 -2.7792 -178.5689 1.7422 2.24 -177.4489 -0.4308 179.465 121.538 -58.5662 -122.5082 57.3876 179.1538 -0.0025 -1.5174 179.3263 -178.9063 0.2069 1.6183 -179.2685 0.6951 -179.9896 -178.9508 0.3645 -0.6541 -179.9417 179.0321 -0.2554 179.9333 -0.142 -0.9364 178.9884 -179.9962 0.1059 0.888 -179.01 -179.5411 0.5292 1.1259 -178.8038 179.5442 -0.5651 -1.1707 178.7201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10061 LenP2D= 33204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.65D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00365 0.00815 0.01409 0.01533 0.01699 0.01773 0.01869 0.01980 0.01997 0.02025 0.02032 0.02059 0.02065 0.02076 0.02089 0.02092 0.02105 0.02106 0.02123 0.02129 0.02136 0.02142 0.02165 0.03341 0.03746 0.04687 0.05044 0.05615 0.06084 0.07399 0.08921 0.08975 0.10974 0.12508 0.13391 0.15267 0.15996 0.15997 0.16000 0.16001 0.16001 0.16031 0.16123 0.20319 0.21512 0.22469 0.23227 0.23532 0.23547 0.24001 0.24611 0.24900 0.24981 0.25003 0.25088 0.25686 0.26549 0.27740 0.30268 0.30827 0.31721 0.32859 0.32886 0.33087 0.33131 0.33202 0.34454 0.34481 0.35015 0.35101 0.35345 0.35440 0.38644 0.40720 0.41466 0.41599 0.42753 0.43418 0.44549 0.44876 0.45263 0.45516 0.45735 0.45943 0.46693 0.46920 0.48939 0.49081 0.49833 0.51037 0.51762 0.99035 RFO step: Lambda=-6.74332902D-07. 1 2 3 0.00157189 0.00000142 0.00000000 0.00003769 0.00003769 0.00003769 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 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 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 D91 D92 D93 D94 D95 D96 D97 2.92209 2.64825 2.65964 2.65993 2.34978 2.64792 1.86947 2.64929 1.86911 2.98725 2.86395 2.86545 2.91688 2.08022 2.08058 2.67286 2.68461 2.67895 2.67824 2.89642 2.08642 2.08665 2.66725 2.66097 2.64870 2.07079 2.65430 2.07099 2.66164 2.06987 2.65736 2.06338 2.68099 2.06506 2.68503 2.07230 1.95733 2.06511 1.94328 1.93874 1.81312 1.86118 1.85814 1.98117 1.98381 1.95182 1.87084 1.90993 1.91056 1.95049 1.95214 1.86979 2.13083 2.11198 2.03982 2.13284 2.10957 2.04000 1.85928 1.98047 1.98053 1.89023 1.89036 1.85992 2.14488 2.00150 2.13677 2.13957 2.00498 2.13861 2.13134 1.92414 2.22771 2.13428 2.07792 2.07079 2.13217 2.07788 2.07291 2.07422 2.07275 2.13621 2.07444 2.10232 2.10641 2.07790 2.12672 2.07852 2.07791 2.10012 2.10511 2.14566 2.03422 2.10330 2.03712 2.14288 2.10319 -0.00988 -2.10749 2.08934 -3.13516 0.00485 0.00854 3.14093 -0.01295 3.13683 0.01376 -3.12642 -3.11806 0.02272 0.01089 -2.10739 2.13153 2.02528 -0.09300 -2.13726 -2.00114 2.16377 0.11950 -1.97507 1.12972 2.32238 -0.85602 0.04949 -3.12890 1.97260 -1.12533 -2.32533 0.85992 -0.05381 3.13145 -0.00851 -2.08679 2.06997 2.08403 0.00575 -2.12068 -2.10279 2.10211 -0.02431 -0.03002 3.12148 -3.13626 0.01525 -3.11693 0.00304 -0.01028 3.10968 0.03890 -3.11150 3.13848 -0.01193 3.10695 -0.01175 0.00677 -3.11192 0.00250 -3.14078 2.13872 -1.00456 -2.13387 1.00604 3.14024 0.00292 -0.01052 3.13536 -3.13968 -0.00488 0.01010 -3.13829 0.00078 3.13237 -3.11927 0.01232 -0.00003 -3.13080 3.11873 -0.01203 -3.13986 0.00027 -0.00271 3.13741 3.13804 -0.00276 0.00325 -3.13755 -3.13854 0.00444 0.01278 -3.12744 3.14034 -0.00210 -0.01211 3.12864 -0.00028 0.00038 0.00000 0.00000 0.00007 0.00001 0.00004 0.00003 0.00004 -0.00001 0.00004 0.00002 0.00001 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 -0.00007 -0.00009 -0.00002 -0.00002 -0.00009 -0.00009 -0.00002 0.00002 -0.00002 -0.00004 -0.00006 0.00003 -0.00006 0.00003 -0.00003 0.00001 -0.00003 0.00000 -0.00004 -0.00005 -0.00006 -0.00004 0.00006 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00005 -0.00003 -0.00001 0.00006 -0.00003 -0.00002 -0.00009 -0.00002 0.00011 -0.00001 0.00003 -0.00003 0.00002 0.00004 -0.00006 0.00004 -0.00004 0.00000 0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00005 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00112 0.00062 0.00008 0.00005 -0.00001 -0.00007 0.00000 -0.00007 -0.00001 0.00006 0.00009 0.00017 -0.00001 -0.00001 -0.00001 -0.00005 -0.00007 -0.00001 -0.00009 -0.00008 -0.00002 -0.00002 -0.00005 -0.00008 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00005 0.00000 0.00004 0.00006 0.00003 0.00003 0.00004 -0.00004 -0.00020 -0.00005 -0.00008 0.00026 0.00033 0.00035 -0.00032 -0.00019 -0.00031 -0.00006 -0.00003 0.00004 -0.00016 -0.00011 0.00031 -0.00009 -0.00007 0.00015 -0.00013 0.00000 0.00011 -0.00011 0.00002 0.00006 -0.00008 -0.00009 0.00019 -0.00003 0.00014 -0.00011 -0.00003 0.00013 -0.00011 -0.00021 -0.00005 0.00026 -0.00010 0.00002 0.00008 -0.00008 0.00009 -0.00001 0.00010 -0.00009 -0.00001 0.00012 -0.00006 -0.00006 0.00006 0.00003 -0.00009 0.00006 -0.00001 -0.00004 0.00003 0.00006 -0.00009 0.00004 0.00006 -0.00010 -0.00002 0.00006 0.00006 -0.00020 0.00016 0.00194 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0.00026 -0.00014 -0.00011 -0.00049 -0.00012 0.00061 0.00001 0.00014 -0.00016 0.00010 0.00025 -0.00036 0.00020 -0.00021 0.00001 0.00027 -0.00019 -0.00008 0.00003 0.00002 -0.00005 0.00001 -0.00007 0.00006 -0.00004 0.00017 -0.00014 0.00009 0.00010 -0.00019 -0.00055 -0.00052 -0.00059 0.00008 0.00049 0.00064 0.00133 -0.00074 -0.00142 0.00128 0.00133 0.00002 0.00015 0.00039 0.00091 0.00037 0.00101 0.00153 0.00098 -0.00002 0.00050 -0.00005 -0.00189 -0.00133 -0.00264 -0.00207 -0.00154 -0.00097 0.00192 0.00221 0.00259 0.00288 0.00145 0.00174 -0.00013 0.00033 -0.00040 -0.00064 -0.00018 -0.00091 -0.00019 0.00027 -0.00047 0.00058 -0.00016 0.00003 -0.00071 -0.00002 -0.00036 0.00052 0.00017 -0.00037 0.00035 -0.00065 0.00008 0.00002 0.00041 0.00030 0.00068 -0.00022 0.00023 -0.00045 -0.00001 -0.00024 0.00021 -0.00026 -0.00007 0.00043 0.00062 0.00041 0.00033 -0.00027 -0.00034 -0.00006 -0.00031 0.00028 0.00002 -0.00047 -0.00032 -0.00085 -0.00069 0.00012 0.00007 -0.00008 -0.00013 0.00020 0.00009 0.00028 0.00016 -0.00029 -0.00025 -0.00004 0.00000 0.00014 0.00027 -0.00001 0.00011 2.92038 2.64947 2.65962 2.65988 2.34976 2.64787 1.86951 2.64925 1.86916 2.98718 2.86439 2.86583 2.91701 2.08010 2.08049 2.67281 2.68462 2.67901 2.67810 2.89622 2.08635 2.08660 2.66711 2.66080 2.64872 2.07083 2.65433 2.07084 2.66154 2.06997 2.65727 2.06347 2.68093 2.06510 2.68496 2.07233 1.95713 2.06491 1.94304 1.93856 1.81374 1.86157 1.85833 1.98072 1.98343 1.95162 1.87060 1.90974 1.91073 1.95027 1.95216 1.87025 2.13088 2.11198 2.03979 2.13280 2.10968 2.03993 1.85923 1.98045 1.98070 1.88990 1.89008 1.86037 2.14508 2.00138 2.13670 2.13983 2.00484 2.13850 2.13085 1.92401 2.22832 2.13429 2.07806 2.07063 2.13227 2.07813 2.07256 2.07442 2.07254 2.13622 2.07470 2.10213 2.10633 2.07792 2.12674 2.07847 2.07792 2.10005 2.10516 2.14562 2.03440 2.10316 2.03721 2.14298 2.10300 -0.01043 -2.10802 2.08874 -3.13509 0.00535 0.00919 -3.14093 -0.01370 3.13541 0.01504 -3.12509 -3.11803 0.02287 0.01128 -2.10648 2.13190 2.02629 -0.09147 -2.13628 -2.00116 2.16427 0.11946 -1.97696 1.12840 2.31974 -0.85809 0.04795 -3.12987 1.97452 -1.12312 -2.32275 0.86280 -0.05236 3.13318 -0.00863 -2.08646 2.06957 2.08339 0.00556 -2.12159 -2.10298 2.10237 -0.02478 -0.02944 3.12132 -3.13622 0.01454 -3.11695 0.00268 -0.00977 3.10986 0.03853 -3.11115 3.13783 -0.01185 3.10697 -0.01134 0.00707 -3.11124 0.00228 -3.14055 2.13826 -1.00457 -2.13410 1.00625 3.13998 0.00285 -0.01009 3.13597 -3.13927 -0.00454 0.00983 -3.13863 0.00072 3.13206 -3.11899 0.01234 -0.00050 -3.13111 3.11788 -0.01273 -3.13974 0.00033 -0.00279 3.13729 3.13824 -0.00268 0.00353 -3.13739 -3.13883 0.00419 0.01273 -3.12743 3.14048 -0.00183 -0.01213 3.12875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000383 0.000044 0.008185 0.001572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.573182e-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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 14 14 15 15 16 16 17 17 18 18 19 19 6 13 11 12 13 20 32 21 33 7 8 9 10 22 23 11 14 12 15 13 24 25 16 17 18 26 19 27 20 28 21 29 20 30 21 31 1.5463 1.4014 1.4074 1.4076 1.2434 1.4012 0.9893 1.4019 0.9891 1.5808 1.5155 1.5163 1.5435 1.1008 1.101 1.4144 1.4206 1.4176 1.4173 1.5327 1.1041 1.1042 1.4115 1.4081 1.4016 1.0958 1.4046 1.0959 1.4085 1.0953 1.4062 1.0919 1.4187 1.0928 1.4209 1.0966 -DE/DX = -0.0003|-DE/DX = 0.0004|-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 = -0.0001|-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 = -0.0001|-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 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 6 11 20 21 1 1 1 7 7 8 6 6 6 10 10 22 6 6 11 6 6 12 7 7 7 13 13 24 2 2 8 2 2 9 1 1 3 8 8 18 9 9 19 11 11 20 12 12 21 14 14 20 15 15 21 4 4 16 5 5 17 1 2 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 13 12 32 33 7 8 9 8 9 9 10 22 23 22 23 23 11 14 14 12 15 15 13 24 25 24 25 25 8 16 16 9 17 17 3 10 10 18 26 26 19 27 27 20 28 28 21 29 29 20 30 30 21 31 31 16 18 18 17 19 19 112.1467 118.322 111.3415 111.0816 103.8842 106.6378 106.4636 113.5128 113.6637 111.8308 107.1912 109.4307 109.4672 111.7549 111.8496 107.1308 122.0878 121.0077 116.8729 122.2026 120.8697 116.8832 106.5291 113.4725 113.4759 108.3021 108.3096 106.5653 122.8925 114.6777 122.4277 122.5883 114.8768 122.5332 122.1167 110.2449 127.6384 122.2853 119.056 118.6474 122.1642 119.054 118.7692 118.8441 118.7598 122.3957 118.8566 120.4539 120.6884 119.0547 121.8523 119.0905 119.0556 120.3278 120.6136 122.9373 116.5525 120.5102 116.7182 122.7777 120.5041 -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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D91 D92 D93 D94 D95 D96 13 13 13 6 6 12 12 11 11 32 32 33 33 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 7 7 8 8 6 6 6 22 22 22 23 23 23 6 6 14 14 6 6 11 11 6 6 15 15 6 6 12 12 7 7 24 24 25 25 2 2 8 8 2 2 9 9 8 8 26 26 9 9 27 27 11 11 28 28 12 12 29 29 14 14 30 30 15 15 31 1 1 1 1 1 2 2 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 13 13 11 11 12 12 20 20 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 7 8 9 3 10 8 16 9 17 16 18 17 19 10 22 23 10 22 23 10 22 23 11 14 11 14 11 14 12 15 12 15 12 15 13 24 25 13 24 25 13 24 25 2 16 2 16 18 26 18 26 2 17 2 17 19 27 19 27 1 3 1 3 1 3 20 28 20 28 21 29 21 29 20 30 20 30 21 31 21 31 4 18 4 18 5 19 5 19 4 16 4 16 5 17 5 -0.5662 -120.7506 119.7101 -179.6316 0.2781 0.4894 -180.0381 -0.7421 179.7272 0.7884 -179.1306 -178.6516 1.3018 0.624 -120.7445 122.1279 116.04 -5.3285 -122.4561 -114.6568 123.9748 6.8471 -113.1632 64.7284 133.0623 -49.0461 2.8355 -179.2729 113.0216 -64.4767 -133.2318 49.2699 -3.083 179.4186 -0.4873 -119.5641 118.6008 119.4061 0.3293 -121.5057 -120.4812 120.4419 -1.3931 -1.7201 178.8478 -179.6942 0.8736 -178.5867 0.1743 -0.5893 178.1718 2.2289 -178.2761 179.8215 -0.6835 178.0149 -0.6734 0.3882 -178.3001 0.1432 -179.9533 122.5395 -57.557 -122.2615 57.642 179.9222 0.1674 -0.6026 179.6427 -179.8905 -0.2795 0.5784 -179.8106 0.0446 179.4717 -178.7213 0.7058 -0.0018 -179.3814 178.6901 -0.6895 -179.9006 0.0152 -0.1552 179.7606 179.7962 -0.1583 0.1861 -179.7684 -179.8248 0.2541 0.7321 -179.189 179.9281 -0.1202 -0.694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 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-3876.9814 -3100.8958 -389.3574 68.6040 -62.3672 282.5998 173.9679 19.4480 -0.3484 -1052.2043 -869.6415 -592.0032 14.8438 30.6038 21.1938 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 0 272.16819999999984 AuxInfo=1/0/N:18,19,14,15,10,7,16,17,20,21,8,9,11,12,13,6,4,5,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33OOO1OOCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s2s8;s2s9;s1s3s10;s8;s9;s11;s12;s14;s15;s4s16s18;s5s17s19;s7;s7;s10;s10;s14;s15;s16;s17;s18;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.970668 0.000000 2.315798 6.286369 0.000000 6.351623 4.841622 8.060314 0.000000 6.356129 4.762204 8.067260 9.594443 0.000000 1.546305 2.985798 3.629760 5.764260 5.766003 0.000000 2.462324 4.282969 3.678704 6.554236 6.588212 1.580784 0.000000 2.455583 2.478619 4.538645 4.249374 6.476334 1.515537 2.589846 0.000000 2.453432 2.477993 4.524843 6.508274 4.250200 1.516331 2.592737 2.511026 0.000000 2.408247 5.490673 2.494619 7.438724 7.465316 2.514706 1.543544 3.589299 3.579274 0.000000 3.517095 1.407423 5.748657 3.734854 6.044684 2.564151 3.782209 1.414418 2.839224 4.922225 0.000000 3.517618 1.407575 5.739894 6.110809 3.681731 2.569063 3.789596 2.843816 1.417640 4.919492 2.416988 0.000000 1.401394 5.260643 1.243450 7.264770 7.277989 2.447197 2.465344 3.466050 3.455726 1.532720 4.721492 4.716812 0.000000 3.061717 3.735646 4.626122 3.684251 7.895271 2.556037 3.090816 1.420634 3.846376 3.764559 2.415637 4.260832 3.704678 0.000000 3.052222 3.733111 4.593145 7.921909 3.739317 2.552097 3.092002 3.842071 1.417266 3.740720 4.253127 2.415644 3.679481 5.083436 0.000000 4.687747 2.373145 6.794641 2.468480 7.129043 3.871128 4.956152 2.476656 4.247693 6.054444 1.411450 3.668544 5.843444 2.814516 5.658485 0.000000 4.681715 2.373107 6.772672 7.211656 2.390732 3.872839 4.963678 4.249058 2.477820 6.044994 3.667240 1.408123 5.829343 5.662872 2.816851 4.743901 0.000000 4.339904 4.214299 5.848366 2.398637 8.770575 3.856361 4.434260 2.471827 4.980189 5.132389 2.809708 5.089519 5.032898 1.401634 6.307576 2.454699 6.430216 0.000000 4.329447 4.212140 5.808911 8.818601 2.478126 3.855162 4.440767 4.978369 2.470020 5.110281 5.083954 2.807042 5.006041 6.310051 1.404595 6.427556 2.454518 7.442296 0.000000 5.011416 3.672592 6.827710 1.401221 8.425391 4.364980 5.209915 2.849707 5.132856 6.131271 2.427784 4.841910 5.962343 2.430795 6.541418 1.408479 6.035072 1.418717 7.484638 0.000000 5.001721 3.670082 6.793786 8.496076 1.401944 4.365302 5.218712 5.132130 2.849437 6.115491 4.837530 2.423124 5.940258 6.544430 2.435201 6.032591 1.406212 7.485266 1.420857 7.257002 0.000000 3.208987 4.490818 4.385200 6.008109 7.328898 2.206447 1.100803 2.578141 3.339004 2.203140 3.754383 4.298414 3.221846 2.702278 4.049451 4.704018 5.540865 3.895633 5.343451 4.750845 5.971609 0.000000 3.219467 4.481698 4.393980 7.290736 6.064901 2.207062 1.100993 3.327400 2.584253 2.204467 4.279035 3.758859 3.230447 4.038321 2.719518 5.517835 4.713310 5.323016 3.917551 5.946568 4.769089 1.771423 0.000000 3.146493 6.200867 2.814975 7.437789 8.529353 3.289450 2.226913 4.030739 4.537242 1.104088 5.430114 5.806189 2.151992 3.809255 4.822981 6.394123 7.008027 5.057754 6.199535 6.229095 7.167196 2.391337 2.974120 0.000000 3.144866 6.187368 2.815610 8.501721 7.466050 3.282736 2.227047 4.539989 4.007740 1.104207 5.798455 5.412153 2.152177 4.843607 3.770360 7.007962 6.367546 6.218594 5.017790 7.176770 6.195408 2.978631 2.393324 1.770158 0.000000 2.958351 4.640735 4.001110 4.550743 8.442266 2.754764 2.847448 2.175117 4.231584 3.127804 3.412425 4.935059 3.173042 1.095816 5.276815 3.910101 6.339510 2.153625 6.608246 3.419199 7.054453 2.436640 3.905690 2.931987 4.227474 0.000000 2.949098 4.637705 3.963447 8.449291 4.629204 2.749070 2.844514 4.225465 2.172157 3.095622 4.925922 3.413049 3.143039 5.274768 1.095921 6.333682 3.912554 6.603613 2.157691 7.049341 3.424409 3.908939 2.457036 4.194835 2.885235 5.239186 0.000000 5.562330 2.546096 7.736095 2.768603 7.074580 4.727115 5.871296 3.451575 4.825093 7.032836 2.163243 3.951935 6.792964 3.909302 6.187810 1.095329 4.762462 3.461879 6.758091 2.199239 6.138353 5.660370 6.320430 7.434440 7.941844 5.004911 6.982305 0.000000 5.568898 2.575644 7.724882 7.208894 2.612651 4.744006 5.891036 4.850257 3.461817 7.035528 3.980784 2.175688 6.790717 6.216895 3.908712 4.794968 1.091896 6.789627 3.447752 6.172773 2.176452 6.360287 5.674714 7.958157 7.415241 7.009950 5.004404 4.561734 0.000000 5.070898 5.306107 6.251442 2.593659 9.847069 4.740396 5.117983 3.467774 5.973083 5.625082 3.902278 6.165518 5.561924 2.185268 7.255026 3.435754 7.516449 1.092785 8.442800 2.171283 8.547843 4.476689 6.058961 5.343602 6.720057 2.503936 7.455587 4.358377 7.881603 0.000000 5.043682 5.308528 6.181961 9.890262 2.748382 4.726539 5.106974 5.963210 3.459155 5.576287 6.158653 3.903585 5.509537 7.246995 2.175083 7.514303 3.449364 8.434883 1.096614 8.544117 2.192793 6.063760 4.484831 6.671257 5.273314 7.445913 2.485840 7.854534 4.357351 9.407851 0.000000 6.882002 4.818281 8.728964 0.989281 9.477514 6.231850 7.132645 4.732331 6.776515 8.113492 3.938178 6.176592 7.906791 4.413346 8.191280 2.540511 7.134736 3.245956 8.958660 1.987723 8.481198 6.643290 7.785816 8.205976 9.149425 5.363996 8.822878 2.421272 6.982736 3.567599 10.048610 0.000000 6.708525 5.594874 8.204171 10.436116 0.989091 6.221425 6.905366 7.099221 4.725312 7.650553 6.812574 4.404164 7.488930 8.503401 3.932797 7.967806 3.234053 9.469274 2.541624 9.223732 1.985270 7.720675 6.303770 8.737817 7.510534 8.956408 4.650444 7.980486 3.584456 10.529065 2.390236 10.366315 0.000000 0.3999574 0.2550412 0.1668902 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10026 LenP2D= 32954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.69D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -991.419194991070 -991.420707074903 -0.001512083833 -991.650594971923 -0.229887897020 -991.595296248923 0.055298723000 -991.765074980388 -0.169778731465 -991.779812323808 -0.014737343420 -991.781247577407 -0.001435253599 -991.781583309154 -0.000335731747 -991.781599936788 -0.000016627634 -991.781686332908 -0.000086396120 -991.781685667723 0.000000665185 -991.781686867799 -0.000001200076 -991.781687010966 -0.000000143167 -991.781687067143 -0.000000056177 -991.781687074395 -0.000000007252 -991.781687074540 -0.000000000145 -991.781687074580 -0.000000000040 -991.781687074634 -0.000000000055 -991.781687075 18 9.882185076702e+02 -5.596726842819e+03 1.977211606955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.15373052e-01 7.81011576e-01 -1.52288891e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 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 0.000593080 0.005318018 0.007782283 0.000370435 0.004544258 -0.001784027 -0.004625625 -0.059250045 0.039095805 0.027055653 0.017758086 0.002246364 -0.026886503 0.016532356 0.003027013 0.000139732 0.007547304 -0.000766303 0.000374308 0.001943569 -0.018817680 -0.002232206 0.004899895 0.000470046 0.003324669 0.004615944 0.000407748 -0.000548666 -0.009646770 -0.013752660 0.002855458 0.006473562 -0.001528260 -0.002940981 0.007325319 -0.001454441 0.002274887 0.030061779 -0.026324825 -0.004660281 -0.006957159 -0.002625431 0.002732492 -0.007819884 -0.002611463 0.002679839 -0.010469150 0.000572347 -0.003405794 -0.007297239 0.000521092 0.003019692 -0.001495386 0.000894542 0.000243442 -0.000240128 0.000590576 -0.005378164 -0.003909228 -0.001122460 0.006848990 -0.000843897 -0.001447151 -0.000095415 0.000263379 0.003541938 0.000024137 0.000215920 0.003298996 -0.000828112 0.000178359 0.003956475 0.000741002 -0.000016507 0.003940178 0.001061293 -0.001462480 0.000335270 -0.000939044 -0.001293685 0.000288201 -0.000620303 0.006232680 0.000115663 0.000259345 0.001581000 0.000209823 0.003069739 -0.000393886 0.000367481 -0.007637254 -0.002290204 0.000935923 0.000360356 -0.003654140 0.000002675 0.002769799 0.001548361 -0.000365740 0.059250045 0.010226781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -991.792230085783 -991.794352718532 -0.002122632749 -991.794352771968 -0.000000053436 -991.794358442142 -0.000005670174 -991.794363615673 -0.000005173531 -991.794225694205 0.000137921468 -991.794225909977 -0.000000215772 -991.794226038862 -0.000000128884 -991.794226389106 -0.000000350245 -991.794226444353 -0.000000055247 -991.794226447143 -0.000000002790 -991.794226447376 -0.000000000232 -991.794226447437 -0.000000000061 -991.794226447407 0.000000000030 -991.794226447 14 9.872113351038e+02 -5.549016921066e+03 1.953908919383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13253 0.85911 0.96090 0.91420 1.23959 0.99939 1.13982 0.45592 0.16696 0.34726 1.13228 0.85936 0.94424 0.91074 0.97729 1.19083 1.28046 0.15828 0.36316 0.45707 1.13254 0.85914 0.98054 0.84382 1.01839 1.15472 1.20094 0.36395 0.31926 0.32943 1.13231 0.85944 0.94921 0.89826 1.10513 1.04349 1.30640 0.36573 0.24414 0.52126 1.13231 0.85944 0.94924 0.89792 0.98083 1.16296 1.31117 0.19864 0.40637 0.52638 1.17451 0.81357 0.73749 0.64115 0.91232 0.83468 0.75164 0.04854 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0.74062 0.55332 0.93269 0.89100 0.81959 0.19241 0.04796 0.27140 1.17448 0.81401 0.77646 0.32781 0.80055 0.92179 0.80128 -0.01699 -0.10546 0.19049 1.17447 0.81402 0.77652 0.32757 0.84524 0.87755 0.80181 -0.05653 -0.07270 0.19091 0.51475 0.21658 0.51478 0.21925 0.50755 0.22745 0.50773 0.22957 0.51642 0.24554 0.51639 0.24758 0.50845 0.23301 0.50641 0.20759 0.51050 0.23238 0.51268 0.26105 0.48345 0.15627 0.48378 0.15655 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 O O O O O 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 -0.215672 -0.273721 -0.202726 -0.425365 -0.425262 0.066351 -0.538323 0.368966 0.362539 -0.553656 0.135269 0.134960 0.186931 -0.331991 -0.322984 -0.542478 -0.506336 -0.400109 -0.437412 0.315578 0.321141 0.268671 0.265970 0.265009 0.262707 0.238042 0.236028 0.258543 0.286000 0.257126 0.226271 0.360272 0.359664 0.00000 -6.26532210e-01 8.24913022e-01 -1.72246143e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5925 2.0967 -4.3781 5.1088 -98.1266 -124.8733 -129.1099 8.1365 2.7016 17.1191 19.2433 -7.5033 -11.7400 8.1365 2.7016 17.1191 -150.3380 74.3713 -13.4290 74.5493 21.1944 4.1741 4.4185 10.0502 -51.2024 4.1817 -4033.0559 -3163.5426 -418.6767 61.6959 42.0406 290.9546 207.8622 34.4975 2.8236 -1101.0773 -909.4680 -631.1448 32.5541 56.5313 23.0046 0 -991.7942264 4.684E-9 1.019E-4 14.3069375,-5.5785336,-8.7284039,6.0492623,2.0085422,12.727641 C01[X(C16H12O5)] -0.6265322 0.824913 -1.7224614 @ 0.000059533 0.000589638 -0.000033361 -0.000003114 0.000081866 0.000045845 0.000019466 0.000000095 0.000109245 0.000042869 -0.000016489 -0.000028175 0.000015881 0.000066655 0.000000339 -0.000009921 -0.000350004 0.000279702 -0.000009628 0.000100586 -0.000130901 0.000072696 0.000053885 0.000009038 -0.000113924 -0.000014565 -0.000052919 0.000020563 -0.000036849 -0.000055994 0.000008761 0.000011635 -0.000044117 0.000011603 0.000040392 -0.000025289 -0.000092171 -0.000405984 -0.000338435 -0.000038151 0.000042537 -0.000016851 0.000100743 0.000015374 -0.000012818 0.000002498 -0.000130260 -0.000017733 -0.000009234 -0.000167147 -0.000019309 -0.000022505 0.000024928 0.000014382 -0.000004506 0.000008569 -0.000004172 -0.000050220 -0.000002910 0.000021026 0.000043346 -0.000006921 0.000019159 0.000012102 -0.000008551 0.000080908 0.000005291 -0.000010154 0.000043009 0.000019272 0.000035791 0.000045948 -0.000009613 0.000026040 0.000055891 0.000028046 -0.000016539 -0.000004789 -0.000037288 0.000046092 0.000025337 -0.000023683 0.000030486 0.000014280 0.000015032 0.000023612 0.000006056 0.000004407 -0.000005608 0.000006375 0.000004602 -0.000013448 -0.000021638 -0.000034655 0.000030278 0.000039320 -0.000028097 -0.000043032 -0.000009360 272.16819999999984 AuxInfo=1/0/N:18,19,14,15,10,7,16,17,20,21,8,9,11,12,13,6,4,5,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33OOO1OOCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s2s8;s2s9;s1s3s10;s8;s9;s11;s12;s14;s15;s4s16s18;s5s17s19;s7;s7;s10;s10;s14;s15;s16;s17;s18;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000263055 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:18,19,14,15,10,7,16,17,20,21,8,9,11,12,13,6,4,5,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33OOO1OOCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s2s8;s2s9;s1s3s10;s8;s9;s11;s12;s14;s15;s4s16s18;s5s17s19;s7;s7;s10;s10;s14;s15;s16;s17;s18;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23209.inp" -scrdir="/scratch/" chk=000263055-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 000263055 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000551 0.000121 0.024331 0.006331 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.969282e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.1024336720 234 552 234 74 74 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 33 33 33 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 0 272.16819999999984 AuxInfo=1/0/N:18,19,14,15,10,7,16,17,20,21,8,9,11,12,13,6,4,5,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33OOO1OOCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s2s8;s2s9;s1s3s10;s8;s9;s11;s12;s14;s15;s4s16s18;s5s17s19;s7;s7;s10;s10;s14;s15;s16;s17;s18;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.970668 0.000000 2.315799 6.286369 0.000000 6.351622 4.841621 8.060314 0.000000 6.356129 4.762203 8.067260 9.594442 0.000000 1.546305 2.985798 3.629760 5.764260 5.766003 0.000000 2.462324 4.282969 3.678704 6.554236 6.588212 1.580784 0.000000 2.455582 2.478619 4.538646 4.249374 6.476333 1.515536 2.589847 0.000000 2.453432 2.477993 4.524842 6.508274 4.250201 1.516331 2.592737 2.511026 0.000000 2.408248 5.490673 2.494619 7.438724 7.465317 2.514706 1.543544 3.589300 3.579274 0.000000 3.517095 1.407422 5.748657 3.734853 6.044684 2.564151 3.782210 1.414418 2.839224 4.922226 0.000000 3.517618 1.407575 5.739894 6.110809 3.681731 2.569064 3.789596 2.843816 1.417641 4.919493 2.416988 0.000000 1.401394 5.260643 1.243451 7.264770 7.277989 2.447196 2.465344 3.466049 3.455725 1.532720 4.721492 4.716812 0.000000 3.061717 3.735646 4.626122 3.684251 7.895271 2.556037 3.090816 1.420635 3.846376 3.764559 2.415638 4.260833 3.704678 0.000000 3.052222 3.733110 4.593145 7.921908 3.739318 2.552097 3.092002 3.842070 1.417265 3.740720 4.253127 2.415644 3.679481 5.083436 0.000000 4.687747 2.373144 6.794641 2.468480 7.129043 3.871128 4.956152 2.476656 4.247692 6.054444 1.411450 3.668544 5.843443 2.814517 5.658484 0.000000 4.681715 2.373107 6.772673 7.211656 2.390732 3.872839 4.963678 4.249057 2.477820 6.044995 3.667240 1.408122 5.829343 5.662872 2.816851 4.743901 0.000000 4.339903 4.214298 5.848367 2.398636 8.770575 3.856361 4.434261 2.471828 4.980190 5.132389 2.809709 5.089519 5.032897 1.401635 6.307575 2.454699 6.430215 0.000000 4.329447 4.212140 5.808911 8.818600 2.478126 3.855162 4.440767 4.978369 2.470020 5.110281 5.083953 2.807042 5.006040 6.310051 1.404594 6.427556 2.454519 7.442296 0.000000 5.011415 3.672592 6.827710 1.401220 8.425391 4.364980 5.209916 2.849707 5.132856 6.131271 2.427784 4.841910 5.962342 2.430796 6.541417 1.408479 6.035071 1.418717 7.484638 0.000000 5.001721 3.670081 6.793786 8.496075 1.401945 4.365302 5.218712 5.132130 2.849437 6.115491 4.837530 2.423123 5.940257 6.544430 2.435201 6.032590 1.406212 7.485266 1.420857 7.257001 0.000000 3.208987 4.490817 4.385201 6.008109 7.328898 2.206447 1.100804 2.578141 3.339004 2.203140 3.754383 4.298414 3.221845 2.702278 4.049451 4.704018 5.540866 3.895633 5.343451 4.750845 5.971609 0.000000 3.219468 4.481697 4.393981 7.290736 6.064901 2.207062 1.100993 3.327400 2.584252 2.204468 4.279035 3.758859 3.230447 4.038321 2.719519 5.517834 4.713310 5.323017 3.917550 5.946568 4.769089 1.771424 0.000000 3.146493 6.200867 2.814975 7.437789 8.529353 3.289449 2.226912 4.030740 4.537242 1.104088 5.430114 5.806189 2.151992 3.809255 4.822981 6.394123 7.008027 5.057754 6.199534 6.229095 7.167195 2.391337 2.974120 0.000000 3.144867 6.187368 2.815611 8.501721 7.466050 3.282736 2.227046 4.539990 4.007740 1.104207 5.798455 5.412153 2.152177 4.843607 3.770361 7.007962 6.367547 6.218594 5.017790 7.176770 6.195408 2.978631 2.393325 1.770157 0.000000 2.958351 4.640734 4.001110 4.550743 8.442266 2.754763 2.847448 2.175117 4.231584 3.127803 3.412425 4.935059 3.173042 1.095816 5.276814 3.910101 6.339509 2.153625 6.608245 3.419199 7.054452 2.436640 3.905690 2.931987 4.227474 0.000000 2.949098 4.637704 3.963447 8.449291 4.629205 2.749070 2.844513 4.225465 2.172157 3.095623 4.925922 3.413050 3.143039 5.274768 1.095921 6.333682 3.912554 6.603613 2.157691 7.049341 3.424409 3.908939 2.457037 4.194834 2.885235 5.239186 0.000000 5.562329 2.546095 7.736095 2.768603 7.074579 4.727115 5.871296 3.451574 4.825092 7.032836 2.163242 3.951934 6.792963 3.909302 6.187809 1.095329 4.762462 3.461879 6.758090 2.199239 6.138353 5.660370 6.320430 7.434440 7.941844 5.004911 6.982305 0.000000 5.568898 2.575645 7.724883 7.208893 2.612651 4.744007 5.891037 4.850257 3.461818 7.035529 3.980784 2.175687 6.790717 6.216895 3.908712 4.794967 1.091896 6.789627 3.447753 6.172772 2.176453 6.360287 5.674715 7.958157 7.415242 7.009950 5.004405 4.561733 0.000000 5.070897 5.306107 6.251442 2.593659 9.847068 4.740395 5.117983 3.467774 5.973083 5.625082 3.902279 6.165518 5.561923 2.185267 7.255025 3.435755 7.516449 1.092785 8.442799 2.171283 8.547843 4.476688 6.058961 5.343602 6.720057 2.503936 7.455586 4.358378 7.881602 0.000000 5.043682 5.308527 6.181961 9.890261 2.748382 4.726539 5.106974 5.963209 3.459155 5.576288 6.158653 3.903585 5.509537 7.246995 2.175083 7.514303 3.449365 8.434883 1.096614 8.544116 2.192793 6.063760 4.484831 6.671257 5.273314 7.445913 2.485840 7.854533 4.357352 9.407850 0.000000 6.882002 4.818281 8.728964 0.989280 9.477514 6.231850 7.132645 4.732331 6.776515 8.113491 3.938178 6.176592 7.906790 4.413347 8.191279 2.540512 7.134736 3.245955 8.958660 1.987723 8.481198 6.643289 7.785816 8.205976 9.149425 5.363996 8.822878 2.421272 6.982736 3.567599 10.048610 0.000000 6.708525 5.594874 8.204171 10.436116 0.989091 6.221425 6.905366 7.099221 4.725313 7.650554 6.812574 4.404164 7.488930 8.503402 3.932797 7.967806 3.234053 9.469274 2.541624 9.223732 1.985271 7.720675 6.303770 8.737817 7.510535 8.956408 4.650444 7.980485 3.584456 10.529065 2.390237 10.366315 0.000000 C16H12O5 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 0 272.16819999999984 AuxInfo=1/0/N:18,19,14,15,10,7,16,17,20,21,8,9,11,12,13,6,4,5,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33OOO1OOCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s2s8;s2s9;s1s3s10;s8;s9;s11;s12;s14;s15;s4s16s18;s5s17s19;s7;s7;s10;s10;s14;s15;s16;s17;s18;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3999574 0.2550412 0.1668902 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= 11325 NPrTT= 59130 LenC2= 10026 LenP2D= 32954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.69D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -991.439842844289 -991.380778799173 0.059064045116 -991.625179537728 -0.244400738555 -991.577058141355 0.048121396373 -991.759438121944 -0.182379980589 -991.792428915625 -0.032990793681 -991.793931227986 -0.001502312361 -991.794513250784 -0.000582022798 -991.794552295611 -0.000039044827 -991.794251725420 0.000300570191 -991.794249416919 0.000002308501 -991.794252643479 -0.000003226560 -991.794252680195 -0.000000036716 -991.794252773950 -0.000000093755 -991.794252789897 -0.000000015947 -991.794252790126 -0.000000000228 -991.794252790209 -0.000000000084 -991.794252790234 -0.000000000025 -991.794252790 18 9.872112181574e+02 -5.549016781352e+03 1.953908876732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499971. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.54D+02 1.28D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.28D+02 1.89D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 5.78D-01 8.58D-02. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 4.77D-04 1.24D-03. 85 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.13D-07 2.17D-05. 21 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.36D-11 2.11D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.29D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 505 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.388 -1.940 218.770 -0.230 6.933 97.774 475.840 -1.274 443.378 0.133 15.120 165.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2942.700S Wed Mar 7 00:02:24 2018 -18.82709 -18.80760 -18.80698 -18.80043 -18.75543 -10.02571 -9.99664 -9.98811 -9.98767 -9.98744 -9.98662 -9.93032 -9.92937 -9.92897 -9.92843 -9.92581 -9.92433 -9.92419 -9.92253 -9.91733 -9.91574 -1.01420 -0.99920 -0.98646 -0.98568 -0.93292 -0.80313 -0.79874 -0.75037 -0.72296 -0.71667 -0.69389 -0.68480 -0.64306 -0.60666 -0.60065 -0.57054 -0.56540 -0.54832 -0.53407 -0.50814 -0.48793 -0.48371 -0.47292 -0.45171 -0.44571 -0.43308 -0.42330 -0.41032 -0.40641 -0.40233 -0.39887 -0.39217 -0.38085 -0.37111 -0.36942 -0.36108 -0.35835 -0.35655 -0.35240 -0.34626 -0.32277 -0.31832 -0.31459 -0.30664 -0.30440 -0.30135 -0.28486 -0.25766 -0.24769 -0.22650 -0.21884 -0.21033 -0.20309 -0.06677 -0.05534 -0.04836 -0.03466 -0.03185 0.01875 0.02034 0.03456 0.04874 0.07081 0.07412 0.08600 0.08737 0.09732 0.10166 0.10739 0.12066 0.12398 0.13483 0.13925 0.14215 0.14951 0.15941 0.17126 0.17531 0.18289 0.19386 0.20008 0.21058 0.21680 0.21770 0.22655 0.23742 0.25331 0.25785 0.25962 0.26104 0.27360 0.27815 0.28784 0.29126 0.29292 0.29561 0.30372 0.30822 0.31493 0.32635 0.33216 0.33842 0.34182 0.34584 0.34626 0.34721 0.35803 0.36136 0.37659 0.38166 0.38356 0.38476 0.40204 0.40908 0.41057 0.41310 0.41999 0.42685 0.42804 0.44543 0.45498 0.45949 0.46671 0.47126 0.47367 0.49518 0.50118 0.50701 0.51623 0.53389 0.54361 0.55261 0.57024 0.59033 0.59515 0.60382 0.61803 0.62006 0.66278 0.66959 0.67635 0.68118 0.68317 0.69446 0.69566 0.72301 0.74102 0.76494 0.78956 0.80210 0.80467 0.82047 0.84426 0.85101 0.85353 0.87372 0.88091 0.88271 0.90974 0.93293 0.93920 0.95285 0.96742 0.97419 0.97536 0.98945 1.00240 1.01615 1.02648 1.05059 1.05484 1.07717 1.09081 1.11539 1.12128 1.16781 1.17776 1.20101 1.20793 1.22435 1.24460 1.30254 1.33270 1.37247 1.43087 1.45964 1.46729 1.64623 1.69107 1.71459 1.73397 1.79241 22.24670 22.39386 22.41538 22.49622 22.53267 22.54619 22.56001 22.57687 22.61452 22.65061 22.66987 22.68465 22.70183 22.74291 22.77501 22.78978 41.49716 41.50713 41.51444 41.54371 41.54738 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 O O O O O 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 -0.215581 -0.273753 -0.202685 -0.425365 -0.425263 0.066116 -0.538088 0.368680 0.362682 -0.553615 0.135299 0.135128 0.186755 -0.331883 -0.323117 -0.542477 -0.506376 -0.400150 -0.437397 0.315612 0.321168 0.268667 0.265926 0.265009 0.262710 0.238026 0.236063 0.258555 0.286002 0.257159 0.226263 0.360271 0.359660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.215581 -0.273753 -0.202685 -0.065095 -0.065603 0.066116 -0.003495 0.368680 0.362682 -0.025897 0.135299 0.135128 0.186755 -0.093857 -0.087054 -0.283922 -0.220374 -0.142991 -0.211134 0.315612 0.321168 0.00000 -6.57311257e-01 -7.61052206e-01 1.74031889e+00 2.65387821e+02 -1.93966750e+00 2.18770250e+02 -2.29517654e-01 6.93310643e+00 9.77741687e+01 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