Gaussian 09 GINC-KIMIK2020 CBGUSER 000059102 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 468.1535383999998 0 1 AuxInfo=1/0/N:31,29,30,27,28,19,20,26,21,17,18,22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,12,16,15,13,14/E:(2,3)(4,5)(6,7)(10,11)(12,13,14,15)(16,17,18,19,20,21,22,23,24,25,26,27)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,29.2/rA:43FFFFFFFFFFFFOON2NCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;s13;s14;s17;s18;s15s19s20;s1s2s3s17;s4s5s6s17;s7s8s9s18;s10s11s12s18;s16;s26;s26;s27;s28;s29s30;s19;s19;s20;s20;s13;s14;s16;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2865.inp" -scrdir="/scratch/" chk=000059102.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000059102 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 19 19 19 19 19 19 19 19 19 19 19 19 16 16 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 1 1 1 1 1 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 26 26 27 27 28 28 29 29 30 30 31 22 22 22 23 23 23 24 24 24 25 25 25 17 36 18 37 16 21 26 38 19 22 23 20 24 25 21 32 33 21 34 35 27 28 29 39 30 40 31 41 31 42 43 1.3516 1.3516 1.3522 1.3507 1.3515 1.3526 1.353 1.3505 1.3512 1.3517 1.3515 1.3522 1.4293 0.9726 1.4278 0.972 1.3421 1.2994 1.404 1.0126 1.5415 1.5294 1.5269 1.543 1.5266 1.5303 1.5282 1.0968 1.0981 1.5283 1.0978 1.0952 1.3949 1.3951 1.3949 1.0871 1.3949 1.0861 1.3947 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 17 18 16 15 15 26 13 13 13 19 19 22 14 14 14 20 20 24 17 17 17 21 21 32 18 18 18 21 21 34 15 15 19 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 10 11 11 12 16 16 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 36 37 21 26 38 38 19 22 23 22 23 23 20 24 25 24 25 25 21 32 33 32 33 33 21 34 35 34 35 35 19 20 20 2 3 17 3 17 17 5 6 17 6 17 17 8 9 18 9 18 18 11 12 18 12 18 18 27 28 28 29 39 39 30 40 40 31 41 41 31 42 42 30 43 43 107.7871 107.9629 118.2901 120.5207 121.7527 117.4464 108.5132 107.2752 108.4187 108.9958 112.9978 110.4606 108.9545 108.1327 107.1245 113.3047 108.8096 110.322 114.242 111.7881 109.2217 109.724 107.9722 103.2487 115.4492 109.2777 109.7801 105.2132 109.2199 107.5504 116.6605 126.2573 117.0779 107.5182 107.3323 111.5172 107.4927 111.4593 111.301 107.6268 106.9603 111.9851 107.4312 111.3638 111.2306 106.9102 107.3959 111.2129 107.713 111.941 111.4237 107.5092 107.3238 111.5343 107.4944 111.4749 111.2831 120.0189 119.9897 119.9914 120.0108 120.7025 119.2867 119.9922 122.0857 117.922 119.9934 120.0056 120.001 120.0043 120.0225 119.9732 120.0079 119.999 119.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 D103 D104 36 36 36 37 37 37 21 21 16 16 15 15 38 38 13 13 13 22 22 22 23 23 23 13 13 13 19 19 19 23 23 23 13 13 13 19 19 19 22 22 22 14 14 14 24 24 24 25 25 25 14 14 14 20 20 20 25 25 25 14 14 14 20 20 20 24 24 24 17 17 32 32 33 33 18 18 34 34 35 35 16 16 28 28 16 16 27 27 26 26 39 39 26 26 40 40 27 27 41 41 28 28 42 42 13 13 13 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 17 17 17 18 18 18 16 16 21 21 26 26 26 26 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 21 21 21 21 21 21 21 21 21 21 21 21 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 19 22 23 20 24 25 26 38 19 20 27 28 27 28 21 32 33 21 32 33 21 32 33 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 21 34 35 21 34 35 21 34 35 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 15 20 15 20 15 20 15 19 15 19 15 19 29 39 29 39 30 40 30 40 31 41 31 41 31 42 31 42 30 43 30 43 29 43 29 43 -178.7805 -61.1599 58.1419 68.0271 -55.5207 -174.4216 149.9999 -36.2363 0.7739 -179.9989 176.0412 -3.9431 2.0157 -177.9687 -43.4774 81.8748 -164.5 -159.9952 -34.643 78.9822 76.7937 -157.8541 -44.2289 -57.3067 62.868 -177.1371 59.9986 -179.8267 -59.8318 -175.2889 -55.1142 64.8807 -60.0512 60.5182 -179.677 179.6237 -59.8069 59.9979 57.2276 177.797 -62.3982 -60.4087 57.9064 175.6341 60.0047 178.3198 -63.9525 -176.8882 -58.5731 59.1547 -59.3366 60.1837 -179.125 179.7847 -60.695 59.9963 57.5152 177.0355 -62.2732 62.1743 -177.6401 -57.6446 179.8204 -59.994 60.0015 -55.3018 64.8838 -175.1207 85.5967 -93.7034 -40.8365 139.8634 -152.691 28.0089 58.3687 -122.407 -62.1831 117.0412 -177.3811 1.8432 -179.9721 0.0432 0.0123 -179.9725 179.9708 -0.0953 -0.0135 179.9203 -0.0056 -179.9976 179.9793 -0.0126 0.008 179.9839 -179.9285 0.0474 0.0001 -179.9943 179.9921 -0.0023 -0.0014 179.993 -179.9773 0.0171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 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 43 43 43 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= 22155 NPrTT= 117090 LenC2= 17626 LenP2D= 53704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 8.04D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00246 0.00333 0.00388 0.00406 0.00465 0.00522 0.00732 0.00902 0.01004 0.01314 0.01826 0.02009 0.02120 0.02151 0.02157 0.02157 0.02157 0.02158 0.02159 0.02161 0.02458 0.03174 0.03967 0.04604 0.04752 0.04996 0.05020 0.05368 0.05732 0.06191 0.06634 0.07261 0.07540 0.07898 0.08019 0.08168 0.08461 0.08542 0.08642 0.08734 0.09166 0.09283 0.10214 0.13399 0.13636 0.15777 0.15889 0.15992 0.15998 0.16000 0.16001 0.16043 0.16396 0.16871 0.18233 0.19533 0.21281 0.21984 0.21995 0.22547 0.23125 0.23680 0.24031 0.24470 0.24775 0.24863 0.24952 0.25001 0.25025 0.25176 0.25196 0.25712 0.25939 0.26259 0.27022 0.27404 0.28023 0.28561 0.29072 0.29355 0.29767 0.29965 0.31408 0.33226 0.33432 0.33915 0.33986 0.34202 0.34240 0.35135 0.35209 0.35260 0.35274 0.35609 0.39470 0.40209 0.42227 0.42588 0.43609 0.45265 0.45838 0.45934 0.46492 0.46532 0.46754 0.47001 0.48184 0.52898 0.53467 0.54202 0.54390 0.54551 0.54625 0.54715 0.54735 0.54802 0.54869 0.55020 0.55829 0.56614 0.70699 0.92863 RFO step: Lambda=-1.27230008D-07. 1 2 0.00071723 0.00000029 0.00000023 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D98 D99 D100 D101 D102 D103 D104 2.65591 2.67458 2.64860 2.67079 2.65164 2.65583 2.63809 2.67556 2.68717 2.63573 2.68243 2.66654 2.74436 1.87723 2.71027 1.94408 2.57143 2.50832 2.67865 1.94983 2.93780 2.96375 2.95896 2.96676 2.97078 2.94879 2.87582 2.09462 2.08475 2.87855 2.08756 2.08093 2.68432 2.68067 2.66364 2.07363 2.66531 2.06462 2.67294 2.07012 2.67317 2.07007 2.06857 1.95439 1.85107 2.12966 2.12230 2.06788 2.06825 1.87054 1.88363 1.91437 1.91580 1.94862 1.92887 1.96168 1.89758 1.85721 1.91526 1.90153 1.93008 2.05686 1.84464 1.88680 1.90414 1.89395 1.86912 1.96317 1.85376 1.92060 1.91124 1.93736 1.87371 2.17521 2.00307 2.09635 1.85781 1.87691 1.93232 1.88278 1.93523 1.97387 1.86034 1.87936 1.94621 1.87459 1.93660 1.96201 1.86758 1.86892 1.99003 1.84486 1.91993 1.96432 1.87557 1.86841 1.98525 1.85845 1.94533 1.92473 2.04825 2.14242 2.09249 2.09436 2.09331 2.09547 2.08433 2.10734 2.09147 2.10211 2.08406 2.09701 2.11223 2.07739 2.09356 2.08085 2.10122 2.10111 -3.09276 -1.03040 1.07202 0.40500 -1.71889 2.48503 3.07086 -0.31156 -0.16445 3.11778 3.10125 -0.04777 0.20053 -2.94849 -1.20442 0.92828 2.92487 3.03744 -1.11305 0.88354 0.89227 3.02497 -1.26162 -1.26425 0.79378 2.91121 0.76885 2.82688 -1.33888 2.92563 -1.29953 0.81790 -1.23089 0.84010 2.93972 2.98153 -1.23066 0.86896 0.84384 2.91483 -1.26874 -0.90338 1.18717 -3.07323 1.21041 -2.98223 -0.95945 -2.95732 -0.86677 1.15602 -1.16497 0.93285 2.98503 2.96625 -1.21912 0.83306 0.86806 2.96588 -1.26513 0.91958 3.04331 -1.17954 3.03848 -1.12098 0.93936 -1.13832 0.98541 3.04575 1.43085 -1.85842 -0.67121 2.32271 -2.70204 0.29187 0.93425 -2.07360 -1.12262 2.15271 3.09482 0.08697 3.13663 0.00506 0.00224 -3.12934 -3.13600 0.01645 -0.00201 -3.13274 -0.00181 -3.13924 3.12975 -0.00767 0.00136 -3.14123 3.13220 -0.01039 0.00114 -3.13783 3.13854 -0.00044 -0.00092 3.13805 -3.14151 -0.00254 0.00002 -0.00012 0.00010 0.00005 0.00002 -0.00005 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00005 -0.00001 0.00001 -0.00006 -0.00006 0.00003 0.00001 0.00000 0.00001 -0.00005 0.00003 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00008 0.00002 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00005 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00008 0.00004 0.00006 0.00028 0.00024 0.00026 0.00019 0.00014 0.00016 0.00035 0.00047 0.00056 0.00019 0.00030 0.00039 0.00013 0.00025 0.00034 -0.00078 -0.00095 -0.00073 -0.00075 -0.00092 -0.00070 -0.00073 -0.00090 -0.00068 -0.00042 -0.00044 -0.00040 -0.00040 -0.00042 -0.00038 -0.00043 -0.00045 -0.00041 -0.00059 -0.00055 -0.00053 -0.00051 -0.00048 -0.00045 -0.00058 -0.00055 -0.00052 -0.00039 -0.00036 -0.00038 -0.00043 -0.00040 -0.00042 -0.00045 -0.00042 -0.00044 -0.00012 -0.00017 -0.00006 -0.00011 -0.00009 -0.00013 0.00011 0.00015 0.00014 0.00019 0.00014 0.00018 0.00002 -0.00005 0.00002 -0.00004 -0.00006 -0.00022 -0.00007 -0.00022 0.00003 0.00000 0.00010 0.00006 0.00006 0.00000 0.00021 0.00015 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00005 0.00003 0.00003 -0.00013 0.00009 -0.00003 0.00000 -0.00004 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00007 -0.00002 0.00005 -0.00009 -0.00004 0.00004 0.00005 -0.00002 -0.00004 -0.00011 0.00003 -0.00004 -0.00010 -0.00002 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0.00009 0.00017 -0.00016 -0.00007 0.00001 0.00012 0.00007 0.00008 0.00012 0.00007 0.00008 0.00031 0.00026 0.00027 0.00005 -0.00005 0.00001 -0.00002 -0.00012 -0.00006 0.00004 -0.00006 -0.00001 -0.00043 -0.00048 -0.00041 -0.00033 -0.00038 -0.00031 -0.00042 -0.00048 -0.00041 0.00018 0.00015 0.00020 0.00011 0.00008 0.00013 0.00024 0.00021 0.00026 -0.00005 -0.00018 0.00009 -0.00004 -0.00002 -0.00014 0.00019 0.00031 0.00028 0.00039 0.00021 0.00033 0.00007 0.00018 -0.00006 0.00004 -0.00003 0.00015 0.00011 0.00029 -0.00002 0.00002 -0.00012 -0.00009 -0.00008 0.00001 -0.00026 -0.00017 0.00005 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00009 -0.00005 0.00007 -0.00039 0.00030 0.00033 0.00006 -0.00025 0.00008 -0.00007 -0.00003 -0.00006 -0.00003 0.00004 -0.00006 -0.00001 0.00002 -0.00016 -0.00025 0.00002 0.00002 -0.00001 0.00010 -0.00021 -0.00007 -0.00011 0.00000 0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00012 -0.00002 0.00018 0.00015 0.00015 -0.00008 -0.00004 0.00003 0.00018 -0.00016 -0.00016 0.00015 -0.00018 0.00003 0.00003 0.00005 0.00014 -0.00007 -0.00007 -0.00011 0.00004 0.00000 0.00009 0.00006 -0.00010 -0.00003 0.00007 -0.00003 0.00004 0.00006 -0.00001 0.00003 -0.00004 0.00008 -0.00009 -0.00015 0.00008 0.00032 -0.00023 -0.00014 -0.00007 0.00005 0.00020 -0.00010 0.00007 -0.00003 -0.00002 -0.00003 0.00006 0.00006 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00150 -0.00169 -0.00139 0.00017 0.00021 0.00026 0.00011 0.00113 -0.00024 -0.00008 0.00067 0.00081 -0.00038 -0.00024 0.00024 0.00010 0.00014 0.00031 0.00017 0.00021 0.00034 0.00021 0.00024 0.00030 0.00050 0.00068 0.00018 0.00039 0.00057 -0.00003 0.00018 0.00035 -0.00066 -0.00088 -0.00065 -0.00063 -0.00085 -0.00062 -0.00042 -0.00064 -0.00041 -0.00037 -0.00048 -0.00040 -0.00042 -0.00054 -0.00045 -0.00039 -0.00050 -0.00042 -0.00101 -0.00103 -0.00093 -0.00084 -0.00086 -0.00076 -0.00100 -0.00102 -0.00092 -0.00021 -0.00021 -0.00018 -0.00032 -0.00032 -0.00029 -0.00022 -0.00022 -0.00019 -0.00018 -0.00034 0.00003 -0.00014 -0.00010 -0.00027 0.00030 0.00046 0.00042 0.00058 0.00035 0.00051 0.00009 0.00013 -0.00004 -0.00001 -0.00010 -0.00007 0.00004 0.00007 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00005 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 2.65598 2.67419 2.64890 2.67112 2.65170 2.65558 2.63816 2.67549 2.68714 2.63567 2.68240 2.66658 2.74430 1.87722 2.71029 1.94392 2.57118 2.50834 2.67867 1.94981 2.93791 2.96354 2.95889 2.96665 2.97078 2.94881 2.87585 2.09460 2.08474 2.87858 2.08755 2.08091 2.68429 2.68067 2.66365 2.07363 2.66530 2.06461 2.67292 2.07012 2.67317 2.07007 2.06857 1.95450 1.85105 2.12984 2.12245 2.06803 2.06817 1.87050 1.88366 1.91455 1.91564 1.94845 1.92902 1.96151 1.89761 1.85724 1.91530 1.90167 1.93001 2.05678 1.84453 1.88684 1.90414 1.89405 1.86919 1.96306 1.85373 1.92067 1.91121 1.93740 1.87376 2.17520 2.00310 2.09631 1.85789 1.87682 1.93217 1.88287 1.93555 1.97364 1.86020 1.87928 1.94626 1.87480 1.93650 1.96208 1.86755 1.86890 1.99000 1.84493 1.91999 1.96428 1.87557 1.86839 1.98523 1.85847 1.94534 1.92474 2.04829 2.14237 2.09251 2.09434 2.09332 2.09547 2.08433 2.10730 2.09151 2.10211 2.08406 2.09700 2.11222 2.07741 2.09355 2.08086 2.10122 2.10110 -3.09426 -1.03209 1.07064 0.40517 -1.71868 2.48530 3.07097 -0.31042 -0.16470 3.11770 3.10192 -0.04696 0.20015 -2.94873 -1.20418 0.92838 2.92500 3.03775 -1.11287 0.88375 0.89262 3.02518 -1.26138 -1.26395 0.79428 2.91189 0.76904 2.82727 -1.33831 2.92560 -1.29935 0.81826 -1.23155 0.83922 2.93907 2.98090 -1.23151 0.86834 0.84342 2.91419 -1.26915 -0.90375 1.18669 -3.07363 1.20999 -2.98277 -0.95990 -2.95770 -0.86727 1.15560 -1.16598 0.93182 2.98409 2.96541 -1.21998 0.83230 0.86705 2.96485 -1.26606 0.91938 3.04310 -1.17971 3.03816 -1.12130 0.93907 -1.13853 0.98519 3.04556 1.43067 -1.85877 -0.67118 2.32257 -2.70215 0.29160 0.93456 -2.07315 -1.12220 2.15329 3.09517 0.08747 3.13673 0.00519 0.00220 -3.12934 -3.13609 0.01638 -0.00196 -3.13267 -0.00180 -3.13922 3.12973 -0.00769 0.00134 -3.14122 3.13215 -0.01041 0.00115 -3.13784 3.13855 -0.00045 -0.00093 3.13807 -3.14155 -0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000019 0.003006 0.000717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.721253e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 26 26 27 27 28 28 29 29 30 30 31 22 22 22 23 23 23 24 24 24 25 25 25 17 36 18 37 16 21 26 38 19 22 23 20 24 25 21 32 33 21 34 35 27 28 29 39 30 40 31 41 31 42 43 1.4054 1.4153 1.4016 1.4133 1.4032 1.4054 1.396 1.4158 1.422 1.3948 1.4195 1.4111 1.4523 0.9934 1.4342 1.0288 1.3607 1.3273 1.4175 1.0318 1.5546 1.5683 1.5658 1.5699 1.5721 1.5604 1.5218 1.1084 1.1032 1.5233 1.1047 1.1012 1.4205 1.4185 1.4095 1.0973 1.4104 1.0925 1.4145 1.0955 1.4146 1.0954 1.0946 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 17 18 16 15 15 26 13 13 13 19 19 22 14 14 14 20 20 24 17 17 17 21 21 32 18 18 18 21 21 34 15 15 19 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 10 11 11 12 16 16 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 36 37 21 26 38 38 19 22 23 22 23 23 20 24 25 24 25 25 21 32 33 32 33 33 21 34 35 34 35 35 19 20 20 2 3 17 3 17 17 5 6 17 6 17 17 8 9 18 9 18 18 11 12 18 12 18 18 27 28 28 29 39 39 30 40 40 31 41 41 31 42 42 30 43 43 111.9782 106.0587 122.0204 121.5989 118.4807 118.5021 107.174 107.9242 109.6854 109.7671 111.6475 110.5161 112.3962 108.7232 106.4104 109.7363 108.9496 110.5856 117.8492 105.6901 108.1057 109.099 108.5155 107.0929 112.4812 106.2127 110.0423 109.5062 111.0028 107.3555 124.6305 114.7675 120.1122 106.4446 107.5392 110.7139 107.8756 110.8803 113.0945 106.5899 107.6793 111.5098 107.4064 110.9588 112.415 107.0044 107.0811 114.0204 105.7028 110.0037 112.547 107.4621 107.0522 113.7463 106.4816 111.4593 110.2788 117.3561 122.7516 119.8909 119.9979 119.938 120.0616 119.423 120.7415 119.8325 120.4422 119.4078 120.1497 121.022 119.0257 119.9522 119.2238 120.3912 120.3848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 D103 36 36 36 37 37 37 21 21 16 16 15 15 38 38 13 13 13 22 22 22 23 23 23 13 13 13 19 19 19 23 23 23 13 13 13 19 19 19 22 22 22 14 14 14 24 24 24 25 25 25 14 14 14 20 20 20 25 25 25 14 14 14 20 20 20 24 24 24 17 17 32 32 33 33 18 18 34 34 35 35 16 16 28 28 16 16 27 27 26 26 39 39 26 26 40 40 27 27 41 41 28 28 42 13 13 13 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 17 17 17 18 18 18 16 16 21 21 26 26 26 26 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 21 21 21 21 21 21 21 21 21 21 21 21 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 19 22 23 20 24 25 26 38 19 20 27 28 27 28 21 32 33 21 32 33 21 32 33 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 21 34 35 21 34 35 21 34 35 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 15 20 15 20 15 20 15 19 15 19 15 19 29 39 29 39 30 40 30 40 31 41 31 41 31 42 31 42 30 43 30 43 29 43 29 -177.202 -59.0376 61.4223 23.2048 -98.4851 142.3819 175.9474 -17.8508 -9.4225 178.6357 177.6883 -2.7369 11.4894 -168.9358 -69.0082 53.1863 167.5826 174.0325 -63.773 50.6233 51.1235 173.3181 -72.2857 -72.436 45.48 166.8 44.052 161.968 -76.712 167.6265 -74.4575 46.8624 -70.525 48.1341 168.4334 170.8293 -70.5116 49.7877 48.3484 167.0074 -72.6933 -51.7598 68.0198 -176.0832 69.3512 -170.8692 -54.9723 -169.4417 -49.6621 66.2349 -66.748 53.4484 171.0294 169.9533 -69.8503 47.7307 49.736 169.9323 -72.4867 52.6882 174.3687 -67.5824 174.0922 -64.2274 53.8215 -65.2207 56.4597 174.5086 81.9815 -106.4798 -38.4574 133.0813 -154.8157 16.7229 53.5288 -118.8086 -64.3214 123.3412 177.3203 4.9829 179.7159 0.2897 0.1284 -179.2978 -179.6794 0.9426 -0.115 -179.493 -0.1038 -179.865 179.3217 -0.4395 0.078 -179.979 179.4617 -0.5952 0.0655 -179.7844 179.8249 -0.025 -0.0528 179.797 -179.9954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 468.1535383999998 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7.001453 7.381330 5.926607 5.250808 3.315631 4.307184 2.825143 2.269031 0.000000 8.235763 8.801308 7.712918 7.218907 5.284771 5.490021 4.286199 4.884624 4.355123 2.256273 2.267722 0.000000 2.975449 2.728500 3.690497 3.003545 2.780835 3.708292 7.375282 5.377689 6.168178 8.120826 7.358028 7.048252 0.000000 6.979022 8.013613 7.278145 7.219108 5.267848 5.826074 2.977773 2.792270 3.706535 2.789355 3.664750 2.877725 5.862436 0.000000 5.004463 5.748337 5.594867 5.212073 3.437289 4.496525 4.779292 3.181788 4.442492 5.214488 5.189777 4.488745 3.323091 2.637191 0.000000 4.759711 5.459087 5.794942 5.370155 3.899566 5.172118 5.777086 3.901428 5.470564 6.476286 6.520980 5.823033 2.854869 3.779539 1.360740 0.000000 2.448323 2.458692 2.479637 2.464162 2.447963 2.470866 6.702691 4.862012 5.163709 7.474306 6.386555 6.425849 1.452253 5.586191 3.417253 3.476710 0.000000 6.398221 7.450379 6.368892 6.604646 4.862248 4.888870 2.491377 2.449251 2.491543 2.476528 2.463849 2.439747 5.679402 1.434214 2.942612 4.233825 5.057264 0.000000 2.796155 3.784295 3.150500 3.825005 3.085072 2.916942 5.179701 3.313607 3.762623 6.192678 5.275554 5.495379 2.420569 4.326022 2.524602 2.922003 1.554618 3.743393 0.000000 5.381733 6.106537 5.095490 5.048442 3.362328 3.374628 3.827774 3.047870 2.882161 3.812206 2.991658 2.861204 4.450466 2.497494 2.403387 3.695223 3.705009 1.569942 2.638606 0.000000 4.288043 5.071857 4.508473 4.465604 2.905901 3.359333 4.475126 2.894824 3.550476 5.022884 4.452681 4.214911 3.107661 2.951746 1.327346 2.351340 2.634988 2.571754 1.521819 1.523262 0.000000 1.405448 1.415326 1.401581 2.873256 3.804769 3.120883 7.498221 5.621625 5.729100 8.588728 7.309198 7.703860 2.443498 6.869388 4.818804 4.746380 1.568349 6.205993 2.554551 4.934896 3.969459 0.000000 3.805147 3.119721 2.887831 1.413322 1.403187 1.405406 7.180503 5.685348 5.558588 7.416887 6.108587 5.977286 2.468361 5.843423 3.955011 4.320530 1.565815 5.201299 2.581585 3.654233 3.090947 2.575428 0.000000 6.053290 7.515585 6.243172 7.188968 5.787788 5.408061 1.396015 1.415845 1.421988 3.061958 2.948330 3.816737 6.045880 2.444558 3.651250 4.707653 5.321443 1.572069 3.815182 2.569631 3.146704 6.161677 5.791458 0.000000 7.699744 8.601406 7.330551 7.412188 5.643088 5.508868 2.929637 3.810174 3.132327 1.394769 1.419479 1.411070 6.966581 2.399263 4.320394 5.657194 6.237960 1.560434 5.056735 2.547694 3.913371 7.369344 6.071192 2.575153 0.000000 5.968387 6.622404 7.165254 6.561219 5.019345 6.520819 6.452066 4.742813 6.556196 7.040070 7.468832 6.508481 3.976765 4.252227 2.425315 1.417480 4.822368 5.077712 4.331141 4.819577 3.649029 6.046512 5.610195 5.591765 6.424460 0.000000 6.168661 6.711782 7.636591 7.027701 5.814187 7.358416 7.667373 5.810217 7.698154 8.436239 8.817369 7.911838 4.235816 5.647060 3.688258 2.424358 5.358127 6.430421 5.130596 6.085056 4.775206 6.373112 6.285324 6.811688 7.817786 1.420482 0.000000 7.200978 7.896858 8.244842 7.541411 5.721671 7.269558 6.268130 4.978022 6.795892 6.514031 7.337463 6.113685 5.214626 3.821013 2.898642 2.489411 5.907887 4.960312 5.240830 5.041392 4.222926 7.233187 6.504584 5.629819 6.118526 1.418548 2.457319 0.000000 7.521355 8.036355 9.040548 8.328463 7.056731 8.711475 8.571354 6.869504 8.863553 9.245972 9.877165 8.813467 5.597293 6.488736 4.872650 3.722649 6.757300 7.456048 6.515462 7.270171 6.055907 7.763192 7.628541 7.862024 8.772323 2.450850 1.409539 2.832156 0.000000 8.381591 9.041651 9.555203 8.762003 6.979389 8.635737 7.353478 6.184168 8.096211 7.544514 8.590119 7.252844 6.363026 4.990274 4.306627 3.760841 7.196236 6.239697 6.599953 6.426192 5.631200 8.477262 7.807374 6.868752 7.308071 2.442812 2.819324 1.410424 2.440383 0.000000 8.534597 9.116668 9.921352 9.123773 7.576977 9.290148 8.441394 7.040412 9.049157 8.860704 9.786276 8.534492 6.537360 6.222998 5.130986 4.252709 7.573724 7.384455 7.157171 7.426117 6.424069 8.721878 8.312499 7.896442 8.559160 2.836417 2.451084 2.459028 1.414458 1.414582 0.000000 2.445435 3.922853 3.574380 4.595492 4.000127 3.963557 5.248381 3.115043 4.065449 6.647841 5.970834 6.234262 2.549985 4.594805 2.731595 2.730463 2.139501 4.211733 1.108427 3.425558 2.156016 2.759033 3.500934 3.995968 5.661415 4.028644 4.651455 5.054867 6.020084 6.332575 6.753980 0.000000 2.905400 4.065718 2.772948 4.113275 3.630921 2.713407 4.877345 3.262966 3.087169 6.007914 4.793711 5.451108 3.358267 4.600044 3.354600 3.945335 2.167919 3.704485 1.103203 2.672223 2.144593 2.684917 2.900861 3.530813 4.857916 5.336699 6.180017 6.146603 7.552378 7.523522 8.149853 1.778902 0.000000 6.103920 6.487500 5.637044 4.980608 3.032716 3.453082 4.612200 4.054580 3.859526 3.935136 3.191668 2.364722 4.724932 2.776764 2.728178 4.013759 4.106196 2.157200 3.372897 1.104691 2.159729 5.464622 3.685102 3.495534 2.639203 5.011505 6.302547 5.099142 7.419692 6.434175 7.486396 4.244843 3.534287 0.000000 5.169866 5.886387 4.518776 4.837617 3.548343 2.827523 4.027550 3.394012 2.499811 4.156483 2.720111 3.274737 4.719277 3.432873 3.332497 4.517186 3.671608 2.205057 2.698791 1.101180 2.176079 4.653245 3.496511 2.764783 2.835529 5.751333 6.940220 6.088628 8.189269 7.484638 8.436328 3.594021 2.306545 1.777268 0.000000 3.333694 2.387530 3.879423 2.727245 3.051025 4.036207 8.348823 6.364921 7.067762 9.009901 8.166479 7.804392 0.993386 6.780203 4.226978 3.691244 2.043450 6.592748 3.316680 5.291108 4.029541 2.642309 2.693016 7.006772 7.818213 4.657279 4.716143 5.912826 5.995432 6.967754 7.016820 3.471716 4.153069 5.456713 5.499305 0.000000 6.380262 7.314033 6.832404 6.595432 4.635175 5.470750 3.713636 2.858735 4.094169 3.785489 4.365377 3.469237 5.003278 1.028764 1.696410 2.782485 4.909857 1.982832 3.761240 2.411378 2.348364 6.259890 5.259671 2.927816 3.197869 3.270251 4.674265 2.984138 5.577890 4.269332 5.423037 3.976960 4.260573 2.668115 3.465876 5.908162 0.000000 3.965869 4.528454 5.119406 4.730607 3.645524 4.839779 6.389820 4.355907 5.763653 7.227471 7.003588 6.473735 1.947740 4.634589 2.062833 1.031803 2.801146 4.863091 2.613233 4.075276 2.584952 3.945787 3.831849 5.221757 6.298134 2.114169 2.595889 3.396570 3.999061 4.552652 4.805138 2.341316 3.703396 4.433141 4.714654 2.763966 3.672667 0.000000 5.458298 5.922892 7.055260 6.564174 5.688123 7.108095 8.052669 6.020616 7.813743 8.998917 9.141249 8.414049 3.672389 6.235712 3.996980 2.637532 4.902980 6.823830 4.888893 6.297832 4.861071 5.723151 5.957732 7.094917 8.270378 2.185790 1.097319 3.451282 2.177270 3.916606 3.444635 4.326605 5.941719 6.586873 7.028726 4.041930 5.248139 2.365305 0.000000 7.383991 8.122139 8.195503 7.514231 5.524287 6.955682 5.524637 4.534224 6.176353 5.493339 6.431956 5.114636 5.476554 2.886419 2.614909 2.755580 5.930963 4.126256 5.109861 4.383149 3.866522 7.329486 6.370750 4.949137 5.153227 2.188695 3.452533 1.092549 3.924623 2.171660 3.444396 5.085542 5.899353 4.375866 5.469070 6.243141 2.162240 3.766601 4.361244 0.000000 7.910776 8.344556 9.551315 8.854900 7.787257 9.434745 9.535636 7.751865 9.762178 10.315575 10.895361 9.876209 6.095998 7.550922 5.825694 4.591850 7.351109 8.475413 7.243496 8.228863 6.942992 8.217846 8.280145 8.814527 9.823352 3.440214 2.168688 3.927594 1.095462 3.436687 2.181104 6.677931 8.288222 8.399167 9.104619 6.368246 6.631564 4.686986 2.497131 5.020078 0.000000 9.327027 10.012354 10.407990 9.572633 7.663605 9.312168 7.512813 6.648813 8.496075 7.454884 8.742482 7.274445 7.314160 5.139313 4.970852 4.648969 8.061154 6.496451 7.381192 6.867673 6.276816 9.393139 8.573784 7.189457 7.389611 3.431383 3.914746 2.165312 3.435321 1.095436 2.179074 7.177071 8.244333 6.801552 7.954253 7.938772 4.588488 5.515409 5.012021 2.485479 4.346090 0.000000 9.566482 10.128917 10.996516 10.153001 8.611607 10.368955 9.324748 8.018220 10.058509 9.692413 10.745767 9.427296 7.579439 7.139235 6.205946 5.347261 8.650932 8.360657 8.249667 8.470767 7.506858 9.779496 9.377357 8.866884 9.480105 3.931053 3.443620 3.449508 2.183010 2.183053 1.094642 7.826802 9.239047 8.501424 9.495333 8.012194 6.396518 5.880926 4.349448 4.345452 2.518448 2.515188 0.000000 0.1359393 0.1148407 0.0766301 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= 320 320 320 320 320 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 22155 NPrTT= 117090 LenC2= 17438 LenP2D= 52898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 8.98D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 320 320 320 320 320 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2034.09944997167 -2034.10986651475 -0.010416543086 -2034.63985520273 -0.529988687976 -2034.66013354619 -0.020278343460 -2034.66892936628 -0.008795820088 -2034.67442030076 -0.005490934483 -2034.67474497507 -0.000324674307 -2034.67476725955 -0.000022284488 -2034.67462535359 0.000141905964 -2034.67462979632 -0.000004442733 -2034.67462758988 0.000002206448 -2034.67463135205 -0.000003762171 -2034.67463150143 -0.000000149382 -2034.67463150706 -0.000000005629 -2034.67463150758 -0.000000000524 -2034.67463150767 -0.000000000087 -2034.67463151 16 2.028807446147e+03 -1.225145875791e+04 4.464547562912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357312 IEndB= 357312 NGot= 939524096 MDV= 939295315 LenX= 939295315 LenY= 939183318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85249412e+00 -8.91401690e-01 3.62087013e-02 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 9 9 9 9 9 9 9 9 9 9 9 9 8 8 7 7 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 -0.034967153 0.031682364 0.010548118 -0.026642146 -0.038715015 -0.023295381 0.020379773 -0.015471026 0.041358277 -0.021115439 -0.036653844 -0.029909866 0.026357153 0.020109713 -0.030512650 0.028344244 -0.017596165 0.036840640 0.021833769 0.037457474 0.013378474 -0.050209477 0.010102113 0.012969330 0.013703902 -0.041334038 0.031364009 0.029265879 0.034459447 0.007439791 0.017672816 -0.042966117 0.022626400 0.000154276 -0.007333648 -0.044934736 -0.002162233 0.014170507 -0.004951238 0.020475902 0.014163664 -0.010967605 0.024773304 0.029885762 -0.007810566 -0.024453680 0.012321440 0.002009206 -0.003969464 0.013783427 0.009069714 -0.020347541 -0.007566928 -0.015007337 0.027054103 -0.004745227 0.004672379 -0.015823619 -0.000004883 -0.000264799 0.000763190 -0.035297167 0.016440318 0.025744668 0.008054674 -0.007020557 -0.009996165 0.018378852 0.017514239 0.015380547 -0.005031425 -0.026844427 -0.024997377 0.017025248 0.003535155 0.013215968 -0.007493943 -0.009588320 -0.012463323 -0.009786130 0.003005180 0.012432581 0.016968801 -0.002090076 -0.006982912 -0.002348093 0.001989509 0.003222750 0.004072393 -0.001313280 -0.009955095 0.014657774 0.000946350 -0.009323770 0.002119873 -0.001869130 0.003086131 -0.006289448 0.000885568 0.009292276 0.003018798 -0.004002125 0.000634206 -0.003716011 0.001368425 -0.011680879 -0.010940849 -0.016297484 -0.022170330 0.003458711 -0.001473282 -0.002339987 -0.010220270 -0.000214282 -0.001992886 -0.007023833 0.000693297 0.004174701 -0.004688406 -0.001292407 -0.005980795 -0.001123728 0.001353306 0.003273995 0.005187271 -0.000943581 -0.003661866 0.005267889 0.000595441 0.050209477 0.018154642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2034.74708869058 -2034.74714450673 -0.000055816146 -2034.74736895854 -0.000224451812 -2034.74737118727 -0.000002228729 -2034.74737254910 -0.000001361826 -2034.74737398478 -0.000001435684 -2034.74737448548 -0.000000500698 -2034.74737448928 -0.000000003806 -2034.74737448989 -0.000000000609 -2034.74737448992 -0.000000000028 -2034.74737448994 -0.000000000017 -2034.74737449 11 2.026105234834e+03 -1.208230640912e+04 4.382159577789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357312 IEndB= 357312 NGot= 939524096 MDV= 939295315 LenX= 939295315 LenY= 939183318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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31.533778 41.458321 41.562250 52.873968 52.883403 52.901827 52.913265 52.916533 52.918711 52.958539 52.960622 52.985992 53.015628 53.024192 53.042321 37.166150 37.166176 37.166484 37.166225 37.166308 37.166078 37.166430 37.166665 37.166105 37.166606 37.166398 37.166055 29.117118 29.116184 22.044908 22.045362 15.964288 15.964447 15.964699 15.964467 15.958356 15.958288 15.955467 15.954668 15.956636 15.954679 15.955060 15.956215 15.956029 15.954919 15.956220 3.243237 3.323265 3.259134 3.317527 3.837107 3.851200 3.879559 3.890847 3.853177 3.861440 3.881179 3.887857 2.538762 2.155583 2.331045 1.791456 1.923218 1.686841 1.897466 1.875915 2.628048 1.967145 1.604279 1.922049 2.732790 2.542589 2.191089 1.935196 2.152998 2.069103 2.298883 1.961303 2.775373 2.499376 2.694130 2.127474 2.084980 2.389269 2.269147 2.764588 2.681213 1.341878 1.898674 2.127855 1.755647 1.389245 2.665647 2.580467 2.264927 2.583314 2.745346 2.913933 2.504811 2.215110 3.043164 2.600969 2.194965 3.020609 2.784462 2.589127 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57.403665 57.391573 57.390934 57.383793 57.394646 57.381301 80.093046 80.044069 105.844608 105.842117 135.438565 135.436365 135.438647 135.437418 135.432226 135.433410 135.431575 135.431410 135.435370 135.430905 135.434482 135.432084 2.026105234834D+03 PT18204.300S 2017-05-27T23:27:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F F F F F F F F F F F O O N N 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 -0.118859 -0.118874 -0.113766 -0.113940 -0.112278 -0.116238 -0.106603 -0.128652 -0.126860 -0.107514 -0.126116 -0.115676 -0.431212 -0.393163 0.021737 -0.435793 0.017675 -0.029995 -0.767782 -0.529082 0.144175 0.339134 0.340145 0.322343 0.348428 0.468794 -0.430215 -0.351639 -0.198468 -0.210094 -0.260102 0.308984 0.307290 0.291256 0.255094 0.386912 0.377597 0.344758 0.230056 0.238234 0.232045 0.233675 0.234589 0.00000 -24.35518 -24.32305 -24.32237 -24.32150 -24.31838 -24.31822 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0.294810 0.294237 0.294325 0.268937 0.401249 0.387075 0.363535 0.222818 0.247277 0.228023 0.232350 0.233566 0.00000 -2.65312853e+00 -9.68814097e-01 -3.63412973e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7436 -2.4625 -0.9237 7.2383 -176.3335 -181.1301 -184.5241 -8.9078 0.0542 -2.8867 4.3291 -0.4676 -3.8615 -8.9078 0.0542 -2.8867 -131.4877 54.6186 -6.8564 -45.3939 -20.0089 -12.4415 9.4638 -12.4323 -31.8588 -3.5414 -6992.9909 -7133.1061 -1647.5985 -218.6277 -280.0036 -274.4450 83.2108 -319.2218 235.5756 -2296.1546 -1553.9406 -1513.7790 92.5024 -11.1793 12.6243 0 -2034.7473745 3.598E-9 3.43E-5 3.2185638,-0.3476315,-2.8709323,-6.6227305,0.0402691,-2.1461961 C01 [X(C15H12F12N2O2)] -2.6531285 -0.9688141 -0.363413 @ 0.000007134 0.000018971 0.000022290 0.000090044 0.000057054 0.000061637 0.000090050 -0.000046521 0.000025402 -0.000007197 -0.000039036 -0.000028943 -0.000015778 0.000010984 -0.000016371 -0.000048850 0.000008726 -0.000001256 0.000011079 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0.000001553 -0.000005795 0.000006912 0.000010133 0.000003321 0.000004086 0.000001508 0.000009377 0.000011858 -0.000008819 0.000061572 0.000004892 0.000012763 -0.000008396 0.000009172 0.000007080 0.000000607 0.000000230 -0.000004181 -0.000009094 -0.000003617 -0.000004482 -0.000000574 -0.000004098 -0.000008513 -0.000006471 -0.000004413 -0.000008441 -0.000002706 -0.000006833 -0.000010603 468.1535383999998 AuxInfo=1/0/N:31,29,30,27,28,19,20,26,21,17,18,22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,12,16,15,13,14/E:(2,3)(4,5)(6,7)(10,11)(12,13,14,15)(16,17,18,19,20,21,22,23,24,25,26,27)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,29.2/rA:43FFFFFFFFFFFFOON2NCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;s13;s14;s17;s18;s15s19s20;s1s2s3s17;s4s5s6s17;s7s8s9s18;s10s11s12s18;s16;s26;s26;s27;s28;s29s30;s19;s19;s20;s20;s13;s14;s16;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000059102 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H12F12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 468.1535383999998 0 1 AuxInfo=1/0/N:31,29,30,27,28,19,20,26,21,17,18,22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,12,16,15,13,14/E:(2,3)(4,5)(6,7)(10,11)(12,13,14,15)(16,17,18,19,20,21,22,23,24,25,26,27)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,29.2/rA:43FFFFFFFFFFFFOON2NCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;s13;s14;s17;s18;s15s19s20;s1s2s3s17;s4s5s6s17;s7s8s9s18;s10s11s12s18;s16;s26;s26;s27;s28;s29s30;s19;s19;s20;s20;s13;s14;s16;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4232.inp" -scrdir="/scratch/" chk=000059102-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 000059102 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 19 19 19 19 19 19 19 19 19 19 19 19 16 16 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 1 1 1 1 1 0 0 2 2 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 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| 0.000273 0.000079 0.136897 0.026323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.199088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3639.2942099331 334 792 334 120 120 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 43 43 43 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 0 0 0 468.1535383999998 AuxInfo=1/0/N:31,29,30,27,28,19,20,26,21,17,18,22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,12,16,15,13,14/E:(2,3)(4,5)(6,7)(10,11)(12,13,14,15)(16,17,18,19,20,21,22,23,24,25,26,27)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,29.2/rA:43FFFFFFFFFFFFOON2NCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;s13;s14;s17;s18;s15s19s20;s1s2s3s17;s4s5s6s17;s7s8s9s18;s10s11s12s18;s16;s26;s26;s27;s28;s29s30;s19;s19;s20;s20;s13;s14;s16;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259349 0.000000 2.264282 2.277142 0.000000 4.249147 2.765598 3.116904 0.000000 4.889825 4.265366 4.266818 2.258067 0.000000 4.283816 3.920834 2.792404 2.275757 2.263617 0.000000 7.284321 8.863320 7.545463 8.579433 7.124238 6.751274 0.000000 5.265078 6.932109 5.948674 7.044049 5.769386 5.590131 2.260428 0.000000 5.662670 7.132239 5.514206 6.880542 5.843601 4.909386 2.266508 2.261960 0.000000 8.787309 9.850848 8.580871 8.774609 6.954477 6.888399 2.747659 4.277725 3.816269 0.000000 7.693425 8.577737 7.001453 7.381330 5.926607 5.250808 3.315631 4.307184 2.825142 2.269031 0.000000 8.235764 8.801309 7.712919 7.218908 5.284772 5.490021 4.286199 4.884624 4.355123 2.256273 2.267723 0.000000 2.975449 2.728500 3.690498 3.003545 2.780835 3.708293 7.375282 5.377689 6.168179 8.120826 7.358028 7.048252 0.000000 6.979022 8.013613 7.278146 7.219108 5.267849 5.826074 2.977773 2.792270 3.706534 2.789355 3.664750 2.877726 5.862436 0.000000 5.004462 5.748337 5.594866 5.212073 3.437288 4.496524 4.779292 3.181788 4.442491 5.214488 5.189777 4.488745 3.323090 2.637191 0.000000 4.759711 5.459087 5.794943 5.370155 3.899567 5.172119 5.777087 3.901428 5.470564 6.476286 6.520980 5.823034 2.854869 3.779539 1.360740 0.000000 2.448323 2.458692 2.479638 2.464162 2.447962 2.470866 6.702691 4.862012 5.163709 7.474305 6.386555 6.425849 1.452253 5.586190 3.417252 3.476710 0.000000 6.398221 7.450379 6.368892 6.604645 4.862248 4.888869 2.491377 2.449252 2.491543 2.476528 2.463849 2.439748 5.679402 1.434215 2.942612 4.233825 5.057264 0.000000 2.796156 3.784296 3.150500 3.825006 3.085072 2.916942 5.179701 3.313606 3.762622 6.192677 5.275553 5.495379 2.420570 4.326021 2.524601 2.922003 1.554618 3.743392 0.000000 5.381733 6.106537 5.095491 5.048441 3.362328 3.374628 3.827774 3.047870 2.882161 3.812206 2.991658 2.861204 4.450466 2.497494 2.403387 3.695223 3.705008 1.569942 2.638606 0.000000 4.288042 5.071857 4.508474 4.465604 2.905901 3.359333 4.475126 2.894824 3.550475 5.022884 4.452680 4.214910 3.107661 2.951746 1.327346 2.351341 2.634988 2.571754 1.521818 1.523261 0.000000 1.405448 1.415327 1.401581 2.873256 3.804768 3.120884 7.498221 5.621624 5.729100 8.588727 7.309198 7.703860 2.443498 6.869388 4.818803 4.746380 1.568349 6.205993 2.554551 4.934895 3.969459 0.000000 3.805148 3.119721 2.887832 1.413321 1.403186 1.405406 7.180503 5.685348 5.558588 7.416887 6.108587 5.977286 2.468362 5.843423 3.955011 4.320531 1.565815 5.201299 2.581585 3.654234 3.090947 2.575428 0.000000 6.053290 7.515585 6.243172 7.188968 5.787789 5.408061 1.396015 1.415846 1.421987 3.061958 2.948329 3.816737 6.045880 2.444558 3.651250 4.707654 5.321442 1.572069 3.815182 2.569631 3.146704 6.161677 5.791458 0.000000 7.699744 8.601406 7.330552 7.412188 5.643088 5.508868 2.929637 3.810176 3.132327 1.394768 1.419479 1.411070 6.966581 2.399264 4.320395 5.657194 6.237960 1.560435 5.056735 2.547694 3.913371 7.369344 6.071192 2.575153 0.000000 5.968387 6.622404 7.165254 6.561218 5.019345 6.520819 6.452066 4.742813 6.556196 7.040070 7.468831 6.508481 3.976764 4.252226 2.425314 1.417480 4.822368 5.077711 4.331141 4.819576 3.649030 6.046512 5.610195 5.591765 6.424460 0.000000 6.168660 6.711782 7.636592 7.027701 5.814187 7.358416 7.667373 5.810217 7.698154 8.436239 8.817368 7.911838 4.235815 5.647060 3.688258 2.424357 5.358127 6.430420 5.130596 6.085056 4.775206 6.373111 6.285325 6.811688 7.817786 1.420482 0.000000 7.200977 7.896858 8.244842 7.541411 5.721671 7.269558 6.268130 4.978022 6.795892 6.514031 7.337463 6.113685 5.214625 3.821013 2.898642 2.489410 5.907887 4.960312 5.240830 5.041392 4.222926 7.233187 6.504585 5.629819 6.118527 1.418547 2.457318 0.000000 7.521355 8.036355 9.040549 8.328462 7.056730 8.711475 8.571354 6.869503 8.863553 9.245971 9.877165 8.813466 5.597292 6.488736 4.872649 3.722648 6.757299 7.456048 6.515462 7.270170 6.055907 7.763192 7.628541 7.862024 8.772324 2.450851 1.409539 2.832155 0.000000 8.381591 9.041651 9.555204 8.762004 6.979389 8.635737 7.353478 6.184168 8.096211 7.544514 8.590119 7.252843 6.363026 4.990274 4.306627 3.760840 7.196236 6.239697 6.599953 6.426192 5.631201 8.477262 7.807375 6.868752 7.308072 2.442812 2.819324 1.410424 2.440383 0.000000 8.534596 9.116668 9.921352 9.123772 7.576977 9.290148 8.441394 7.040411 9.049156 8.860704 9.786275 8.534491 6.537359 6.222997 5.130986 4.252707 7.573723 7.384455 7.157171 7.426116 6.424069 8.721877 8.312499 7.896441 8.559160 2.836417 2.451084 2.459027 1.414457 1.414582 0.000000 2.445435 3.922854 3.574381 4.595492 4.000126 3.963558 5.248381 3.115042 4.065449 6.647841 5.970834 6.234262 2.549985 4.594805 2.731594 2.730463 2.139501 4.211733 1.108427 3.425558 2.156016 2.759033 3.500935 3.995968 5.661415 4.028644 4.651455 5.054866 6.020083 6.332574 6.753978 0.000000 2.905400 4.065719 2.772948 4.113274 3.630920 2.713407 4.877345 3.262966 3.087169 6.007914 4.793711 5.451108 3.358267 4.600044 3.354599 3.945335 2.167918 3.704485 1.103202 2.672223 2.144592 2.684916 2.900861 3.530813 4.857916 5.336698 6.180016 6.146602 7.552378 7.523522 8.149851 1.778902 0.000000 6.103921 6.487501 5.637045 4.980608 3.032717 3.453082 4.612199 4.054580 3.859526 3.935135 3.191668 2.364722 4.724932 2.776763 2.728178 4.013759 4.106196 2.157199 3.372897 1.104691 2.159729 5.464622 3.685103 3.495533 2.639202 5.011505 6.302547 5.099142 7.419691 6.434175 7.486395 4.244843 3.534287 0.000000 5.169866 5.886387 4.518777 4.837617 3.548343 2.827523 4.027550 3.394012 2.499811 4.156483 2.720111 3.274738 4.719277 3.432872 3.332497 4.517186 3.671608 2.205056 2.698790 1.101180 2.176078 4.653244 3.496511 2.764782 2.835529 5.751333 6.940219 6.088628 8.189268 7.484637 8.436327 3.594021 2.306545 1.777268 0.000000 3.333693 2.387529 3.879424 2.727245 3.051025 4.036207 8.348823 6.364921 7.067762 9.009902 8.166479 7.804393 0.993387 6.780203 4.226978 3.691245 2.043450 6.592748 3.316681 5.291108 4.029541 2.642309 2.693017 7.006773 7.818214 4.657280 4.716143 5.912826 5.995432 6.967754 7.016820 3.471716 4.153069 5.456714 5.499305 0.000000 6.380262 7.314033 6.832405 6.595432 4.635175 5.470750 3.713636 2.858735 4.094169 3.785488 4.365377 3.469237 5.003278 1.028764 1.696411 2.782485 4.909857 1.982832 3.761240 2.411378 2.348365 6.259890 5.259672 2.927816 3.197869 3.270251 4.674265 2.984138 5.577890 4.269333 5.423036 3.976960 4.260573 2.668115 3.465875 5.908163 0.000000 3.965869 4.528454 5.119407 4.730607 3.645524 4.839779 6.389820 4.355906 5.763653 7.227471 7.003587 6.473735 1.947739 4.634589 2.062832 1.031803 2.801145 4.863091 2.613233 4.075275 2.584953 3.945787 3.831850 5.221757 6.298134 2.114169 2.595889 3.396569 3.999061 4.552652 4.805137 2.341315 3.703396 4.433141 4.714653 2.763966 3.672667 0.000000 5.458297 5.922892 7.055260 6.564174 5.688123 7.108095 8.052669 6.020616 7.813743 8.998918 9.141249 8.414049 3.672389 6.235712 3.996980 2.637531 4.902979 6.823830 4.888893 6.297831 4.861072 5.723150 5.957733 7.094918 8.270379 2.185791 1.097320 3.451282 2.177270 3.916607 3.444635 4.326604 5.941719 6.586874 7.028725 4.041930 5.248139 2.365305 0.000000 7.383990 8.122139 8.195504 7.514231 5.524287 6.955682 5.524637 4.534224 6.176353 5.493339 6.431956 5.114635 5.476554 2.886419 2.614909 2.755580 5.930962 4.126256 5.109861 4.383148 3.866522 7.329486 6.370750 4.949137 5.153227 2.188695 3.452533 1.092550 3.924623 2.171661 3.444396 5.085542 5.899353 4.375865 5.469070 6.243141 2.162240 3.766601 4.361245 0.000000 7.910776 8.344556 9.551316 8.854900 7.787257 9.434746 9.535636 7.751865 9.762178 10.315575 10.895361 9.876209 6.095998 7.550921 5.825694 4.591850 7.351109 8.475413 7.243496 8.228862 6.942993 8.217846 8.280146 8.814527 9.823352 3.440214 2.168688 3.927594 1.095462 3.436687 2.181104 6.677931 8.288222 8.399167 9.104619 6.368247 6.631565 4.686986 2.497132 5.020079 0.000000 9.327026 10.012355 10.407991 9.572634 7.663605 9.312169 7.512813 6.648813 8.496075 7.454884 8.742482 7.274444 7.314160 5.139313 4.970853 4.648969 8.061154 6.496451 7.381192 6.867672 6.276817 9.393139 8.573785 7.189458 7.389611 3.431383 3.914746 2.165313 3.435322 1.095435 2.179074 7.177071 8.244333 6.801552 7.954253 7.938772 4.588489 5.515410 5.012022 2.485479 4.346090 0.000000 9.566481 10.128917 10.996516 10.153001 8.611607 10.368955 9.324748 8.018221 10.058509 9.692413 10.745767 9.427296 7.579439 7.139235 6.205946 5.347260 8.650932 8.360657 8.249667 8.470766 7.506858 9.779495 9.377357 8.866884 9.480105 3.931053 3.443620 3.449508 2.183010 2.183053 1.094643 7.826801 9.239047 8.501423 9.495332 8.012194 6.396518 5.880926 4.349448 4.345452 2.518447 2.515188 0.000000 C15H12F12N2O2 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 0 0 0 468.1535383999998 AuxInfo=1/0/N:31,29,30,27,28,19,20,26,21,17,18,22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,12,16,15,13,14/E:(2,3)(4,5)(6,7)(10,11)(12,13,14,15)(16,17,18,19,20,21,22,23,24,25,26,27)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,29.2/rA:43FFFFFFFFFFFFOON2NCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;s13;s14;s17;s18;s15s19s20;s1s2s3s17;s4s5s6s17;s7s8s9s18;s10s11s12s18;s16;s26;s26;s27;s28;s29s30;s19;s19;s20;s20;s13;s14;s16;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1359393 0.1148407 0.0766301 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= 22155 NPrTT= 117090 LenC2= 17438 LenP2D= 52898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 8.98D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 320 320 320 320 320 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2034.12729865318 -2033.17028461104 0.957014042136 -2034.48838486847 -1.318100257422 -2034.66651332617 -0.178128457704 -2034.70538173959 -0.038868413417 -2034.73996653541 -0.034584795820 -2034.74643372040 -0.006467184994 -2034.74691695967 -0.000483239271 -2034.74701481097 -0.000097851301 -2034.74702014400 -0.000005333027 -2034.74726290518 -0.000242761184 -2034.74726730709 -0.000004401903 -2034.74726645014 0.000000856949 -2034.74726774692 -0.000001296784 -2034.74726777533 -0.000000028411 -2034.74726777612 -0.000000000789 -2034.74726777618 -0.000000000056 -2034.74726777626 -0.000000000081 -2034.74726778 18 2.026105844972e+03 -1.208230727467e+04 4.382159951985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357856 IEndB= 357856 NGot= 939524096 MDV= 939294771 LenX= 939294771 LenY= 939182774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 7.45D+02 2.15D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 2.02D+02 2.39D+00. 129 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 7.92D-01 8.74D-02. 129 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 8.23D-04 3.14D-03. 116 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 2.67D-07 3.19D-05. 23 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 3.26D-11 3.74D-07. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 1.07D-14 9.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 658 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.342 0.186 290.296 -13.323 -0.520 126.119 348.266 1.035 548.432 -33.891 -0.972 211.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8132.100S 2017-05-28T00:01:27.000+02:00 -24.35856 -24.35712 -24.35709 -24.35618 -24.35527 -24.35517 -24.32308 -24.32234 -24.32148 -24.31838 -24.31822 -24.31691 -18.86361 -18.78453 -14.08321 -14.08279 -10.20797 -10.20648 -10.16957 -10.16856 -10.08559 -10.04150 -9.98866 -9.97775 -9.97108 -9.95455 -9.92454 -9.92261 -9.92052 -9.91937 -9.91499 -1.24887 -1.24311 -1.21153 -1.20543 -1.17109 -1.16818 -1.16693 -1.16461 -1.13423 -1.13092 -1.12859 -1.12669 -1.03953 -0.98282 -0.96884 -0.83913 -0.81334 -0.78358 -0.76679 -0.72324 -0.70051 -0.69728 -0.69266 -0.66714 -0.66265 -0.63574 -0.60445 -0.59958 -0.59298 -0.58969 -0.57588 -0.57261 -0.56722 -0.56237 -0.55481 -0.55306 -0.54632 -0.54256 -0.53679 -0.52938 -0.51838 -0.50794 -0.50246 -0.48617 -0.47134 -0.45747 -0.44999 -0.44807 -0.44218 -0.43915 -0.43767 -0.43612 -0.43251 -0.42405 -0.41753 -0.41570 -0.41323 -0.41089 -0.41024 -0.40705 -0.40564 -0.40343 -0.40178 -0.40060 -0.39846 -0.39714 -0.39476 -0.39283 -0.39029 -0.38556 -0.38132 -0.37919 -0.37547 -0.37079 -0.36764 -0.36498 -0.36127 -0.35689 -0.35248 -0.33729 -0.33323 -0.33057 -0.32785 -0.31848 -0.27923 -0.26789 -0.25770 -0.24153 -0.20003 -0.09762 -0.06620 -0.05252 -0.04030 -0.03176 -0.02179 -0.01545 -0.01164 -0.00062 0.00055 0.01341 0.01438 0.02491 0.02863 0.03098 0.04749 0.06270 0.06763 0.08097 0.08812 0.09162 0.09789 0.10153 0.10984 0.11283 0.11952 0.12252 0.12503 0.12953 0.13775 0.14218 0.14762 0.15426 0.16212 0.16753 0.17677 0.17781 0.19068 0.20107 0.20762 0.21544 0.21869 0.22379 0.23291 0.23990 0.24489 0.25130 0.26220 0.26558 0.27362 0.27854 0.28032 0.28702 0.29702 0.30246 0.31177 0.31669 0.31906 0.32652 0.33175 0.33506 0.33590 0.34114 0.35230 0.35954 0.36296 0.37219 0.37737 0.38123 0.38423 0.38924 0.39281 0.40269 0.41519 0.42255 0.42572 0.43818 0.44580 0.44974 0.45362 0.45703 0.46258 0.47610 0.48546 0.49423 0.50703 0.54270 0.56175 0.58803 0.59055 0.60268 0.60891 0.61270 0.61522 0.63192 0.63704 0.64736 0.65531 0.68314 0.69148 0.69747 0.70232 0.71601 0.73209 0.74131 0.74943 0.75037 0.76023 0.77666 0.78344 0.79116 0.81275 0.82025 0.83299 0.83693 0.85878 0.86370 0.87154 0.87373 0.88578 0.89412 0.89701 0.90134 0.91613 0.92248 0.93073 0.93498 0.94737 0.96040 0.96580 0.97286 0.97844 0.98792 0.98928 1.00050 1.00503 1.01478 1.02719 1.03288 1.04283 1.05017 1.05573 1.07013 1.07300 1.08615 1.09801 1.10801 1.11933 1.12684 1.14388 1.14508 1.15611 1.16009 1.17418 1.18252 1.18493 1.19508 1.21217 1.22075 1.23946 1.26803 1.27719 1.29101 1.37750 1.42787 1.43381 1.46781 1.48402 1.53729 1.68278 1.77008 1.79968 1.83487 1.84018 1.84619 1.88185 1.90714 1.92816 1.94596 2.10172 2.13116 2.14696 2.15393 22.17858 22.23889 22.26056 22.32393 22.36146 22.45558 22.49214 22.52957 22.54128 22.55040 22.61635 22.62332 22.64033 22.65975 22.75655 31.46070 31.53378 41.45835 41.56225 52.87396 52.88342 52.90183 52.91328 52.91653 52.91872 52.95854 52.96062 52.98599 53.01563 53.02420 53.04232 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 41 42 43 F F F F F F F F F F F F O O N N 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 -0.131370 -0.147856 -0.126080 -0.140333 -0.129058 -0.137260 -0.124230 -0.157965 -0.163211 -0.121664 -0.156670 -0.148119 -0.473521 -0.412410 -0.105875 -0.451684 0.069959 0.022499 -0.622867 -0.631033 0.254911 0.361875 0.385592 0.391429 0.363951 0.476177 -0.424311 -0.339113 -0.190223 -0.200954 -0.258684 0.294766 0.294176 0.294313 0.268880 0.401235 0.387064 0.363529 0.222883 0.247296 0.228019 0.232356 0.233579 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 24 25 26 27 28 29 30 31 F F F F F F F F F F F F O O N N C C C C C C C C C C C C C C C -0.131370 -0.147856 -0.126080 -0.140333 -0.129058 -0.137260 -0.124230 -0.157965 -0.163211 -0.121664 -0.156670 -0.148119 -0.072286 -0.025346 -0.105875 -0.088155 0.069959 0.022499 -0.033925 -0.067840 0.254911 0.361875 0.385592 0.391429 0.363951 0.476177 -0.201428 -0.091817 0.037796 0.031402 -0.025105 0.00000 -2.54304649e+00 1.27231444e+00 -1.53628334e-01 2.02342454e+02 1.85928647e-01 2.90296244e+02 -1.33229419e+01 -5.20356197e-01 1.26119110e+02 -5.0585 -0.0001 0.0010 0.0011 2.1267 5.2301 12.9178 15.2720 24.8002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8294 15.1176 24.6448 30.5943 33.9047 39.1003 42.5177 46.1203 56.8195 69.0000 82.1276 96.4215 126.9852 146.9874 150.8692 173.4346 180.8311 189.1667 210.8721 226.2951 240.8975 252.7793 258.7420 270.6544 279.3581 292.7736 297.3673 300.5041 310.5880 314.3035 333.9669 358.9383 378.8593 389.2190 402.9575 404.0661 405.1424 440.8848 453.6594 456.8227 458.7309 466.2475 487.8458 489.9583 498.4853 508.3819 545.4258 553.1512 570.0189 593.9655 605.6353 613.6840 622.8224 638.6516 658.6952 662.5145 679.6641 691.7752 719.0606 760.8309 795.3082 815.1475 828.5754 851.5209 860.6786 889.1437 897.0769 909.8645 928.0010 965.1721 980.9110 982.8903 988.8048 997.2210 1001.7255 1009.5116 1023.2673 1025.7632 1030.6683 1041.1813 1054.2942 1073.7279 1083.3305 1088.2909 1096.9649 1100.9146 1134.3181 1151.1197 1167.6745 1173.8866 1178.9592 1185.6279 1190.8458 1211.9458 1275.6705 1293.0146 1301.9638 1318.1439 1326.9500 1337.3299 1356.5073 1387.2849 1437.5207 1444.3542 1460.8111 1488.1394 1504.1117 1544.0825 1579.5983 1610.7955 1615.3260 2872.0809 2991.5840 3030.3001 3077.9144 3103.4668 3118.3723 3137.9481 3148.4441 3167.9808 3182.8816 3370.7847 3536.8737 11.8799 12.6112 8.5604 4.8307 10.0044 14.0542 12.8897 10.3409 13.5926 14.3524 6.7763 10.9401 12.9084 8.5024 8.0048 11.9329 8.9811 8.9481 6.9535 4.9579 8.7159 8.4036 10.2357 9.8668 9.4608 7.4647 16.3056 12.6891 4.9860 12.3553 3.2494 2.9741 3.0123 2.0281 3.3878 6.5972 7.0607 5.0330 5.3346 13.5122 16.1392 11.3410 14.2994 13.5988 4.2003 3.2509 8.1954 8.8038 7.9481 5.9913 7.7872 6.5269 5.9648 8.1553 1.6742 11.9568 6.3774 1.8892 6.4390 1.7536 1.1355 5.4244 1.2634 3.4381 4.5654 3.5991 1.5125 5.6597 4.0182 1.3776 7.5582 5.8418 1.3592 3.7504 8.5228 3.5337 2.2588 11.5299 4.6863 7.3598 9.4817 6.8265 7.8346 2.2604 3.7075 6.9417 4.1414 4.9958 8.2661 1.0656 6.0217 1.4694 2.2145 2.7853 1.5789 1.8016 1.7650 1.4231 1.3943 1.5006 1.6722 6.8115 1.2993 1.7491 1.1116 2.4238 1.2865 2.0385 3.5946 3.0984 6.1218 1.0705 1.0635 1.0631 1.0979 1.0993 1.0881 1.0870 1.0932 1.0975 1.0968 1.0779 1.0660 0.0012 0.0017 0.0031 0.0027 0.0068 0.0127 0.0137 0.0130 0.0259 0.0403 0.0269 0.0599 0.1226 0.1082 0.1074 0.2115 0.1730 0.1887 0.1822 0.1496 0.2980 0.3164 0.4037 0.4258 0.4350 0.3770 0.8495 0.6751 0.2834 0.7191 0.2135 0.2258 0.2547 0.1810 0.3241 0.6346 0.6828 0.5764 0.6469 1.6614 2.0010 1.4526 2.0051 1.9234 0.6149 0.4950 1.4364 1.5871 1.5216 1.2454 1.6829 1.4483 1.3632 1.9598 0.4280 3.0921 1.7357 0.5327 1.9615 0.5981 0.4232 2.1236 0.5111 1.4688 1.9926 1.6765 0.7171 2.7606 2.0388 0.7561 4.2848 3.3251 0.7830 2.1974 5.0388 2.1218 1.3935 7.1478 2.9331 4.7008 6.2096 4.6370 5.4174 1.5774 2.6286 4.9570 3.1396 3.9003 6.6404 0.8652 4.9314 1.2170 1.8503 2.4104 1.5139 1.7746 1.7628 1.4569 1.4465 1.5812 1.8129 7.7237 1.5820 2.1499 1.3976 3.1626 1.7149 2.8635 5.2844 4.7366 9.4114 5.2027 5.6078 5.7519 6.1281 6.2380 6.2342 6.3061 6.3848 6.4896 6.5465 7.2162 7.8569 0.0387 0.0257 0.7352 0.0956 0.0396 0.5296 0.2436 0.0405 0.2765 0.2267 0.0818 1.5055 2.1282 1.7062 5.2532 0.1096 2.2004 1.3502 0.9111 4.2615 2.0036 1.5177 0.9869 6.0754 5.7762 1.3857 1.4535 1.6820 10.8004 0.9972 13.2447 5.4575 43.4150 99.3578 2.0985 5.0409 6.2317 3.1019 13.8398 7.5785 6.0953 1.6738 1.0933 1.0565 8.3545 8.3833 1.3513 4.6317 31.1350 2.1330 42.3887 8.8767 22.5820 47.3007 48.8783 2.2642 3.8020 57.9956 23.7340 65.7735 57.8054 18.0677 4.2223 26.6692 21.7787 80.1123 14.7101 90.1064 109.2253 0.1262 37.0256 11.0696 4.1361 140.3328 12.5291 99.5214 4.7624 9.4546 65.0015 73.5548 327.4196 32.0907 202.3220 111.2361 86.0421 145.5407 289.1996 195.4656 181.7284 3.0329 293.9643 5.5171 11.5769 48.7803 7.1178 114.7218 19.9344 7.5684 16.4349 0.9391 14.4967 4.7883 19.6344 20.2538 6.1626 118.0981 87.1009 11.7690 225.6484 15.9737 115.4227 798.5564 6.7079 2.7652 0.0525 1.4097 12.4732 0.1368 23.4109 31.2041 3.6821 110.1713 47.0387 9 9 9 9 9 9 9 9 9 9 9 9 8 8 7 7 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 0.12 -0.28 0.06 0.03 -0.08 0.12 0.08 -0.11 -0.17 -0.05 0.16 0.01 -0.13 0.31 0.01 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