Gaussian 09 GINC-KIMIK2033 CBGUSER 000175755 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,9,10,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8,9)(14,15,16)/rA:38OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s1s4;s2s4;s3s4;s4;s6;s6;s11;s12s13;s10;s10;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25148.inp" -scrdir="/scratch/" chk=000175755.chk nprocshared=4 mem=7500MB #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 000175755 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 5 7 5 8 5 9 7 8 9 10 6 11 12 17 18 19 20 21 22 23 15 16 24 13 25 26 14 27 28 14 29 30 31 32 33 34 35 36 37 38 1.4372 1.435 1.4373 1.4349 1.4374 1.4349 1.5398 1.5399 1.5399 1.5216 1.5187 1.5255 1.5254 1.0992 1.0935 1.0934 1.0956 1.0933 1.0934 1.0956 1.529 1.529 1.098 1.5256 1.0963 1.0946 1.5252 1.0946 1.0962 1.5297 1.0947 1.0961 1.0962 1.0946 1.0934 1.0971 1.0927 1.0933 1.097 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 5 5 5 7 7 7 8 8 9 1 1 1 2 2 3 5 5 5 11 11 12 1 1 1 4 4 18 2 2 2 4 4 20 3 3 3 4 4 22 4 4 4 15 15 16 6 6 6 13 13 25 6 6 6 14 14 27 11 11 11 14 14 29 12 12 12 13 13 31 10 10 10 33 33 34 10 10 10 36 36 37 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 8 9 8 9 10 9 10 10 2 3 6 3 6 6 11 12 17 12 17 17 4 18 19 18 19 19 4 20 21 20 21 21 4 22 23 22 23 23 15 16 24 16 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 109.8809 109.8851 109.8797 106.5907 106.5963 112.2156 106.5893 112.2144 112.2188 111.2363 111.2279 107.6502 111.2272 107.6552 107.6412 113.2196 113.2256 109.7344 102.3145 108.9448 109.1013 109.9845 106.3138 106.3132 112.9571 112.9597 107.8903 109.9812 107.9461 106.0036 111.7306 113.0093 107.8887 109.984 106.0039 107.9542 113.0048 111.7304 107.8826 110.7731 110.7813 109.2661 110.3826 107.7634 107.77 104.0766 111.8849 112.4546 109.1818 111.5971 107.6427 103.9505 112.4089 112.1327 111.6427 109.0573 107.6432 106.1468 111.2955 110.4245 111.8078 109.7891 107.4047 106.0728 110.3445 111.4176 109.7408 111.8653 107.4234 113.1309 109.383 112.7509 106.2589 109.0005 105.8645 113.1307 109.3866 112.7446 106.2576 109.0057 105.8639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 7 7 7 5 5 5 8 8 8 5 5 5 9 9 9 5 5 5 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 1 1 1 2 2 2 3 3 3 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 4 16 16 16 24 24 24 4 4 4 15 15 15 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 7 7 7 5 5 5 8 8 8 5 5 5 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 3 6 4 18 19 1 3 6 4 20 21 1 2 6 4 22 23 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 15 16 24 15 16 24 15 16 24 11 12 17 11 12 17 11 12 17 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 32 62.2902 -62.2975 -179.9928 0.0001 -122.6074 122.6104 -62.2831 62.3051 -179.9971 -0.0141 -122.1458 122.4634 62.3079 -62.285 -179.9915 -0.0162 -122.4902 122.1221 -56.7801 61.8172 -175.3783 56.7768 175.3741 -61.8214 -179.997 -61.3997 61.4048 56.7874 176.6458 -61.4496 -56.7743 63.0841 -175.0112 -179.995 -60.1366 61.7681 -56.7659 61.4706 -176.6361 56.792 175.0285 -63.0783 -179.99 -61.7535 60.1397 -61.4267 61.4187 -179.9975 178.5768 -58.5777 60.0061 58.5799 -178.5746 -59.9908 -60.0076 55.8821 178.0402 60.0035 175.8933 -61.9486 179.9989 -64.1114 58.0468 161.9748 44.2148 -77.0789 39.7754 -77.9846 160.7216 -75.6325 166.6075 45.3137 -162.4271 76.6757 -44.7664 -40.2318 -161.129 77.4289 75.0622 -45.835 -167.2771 62.3752 -179.3933 -61.8915 -60.7012 57.5304 175.0322 -178.1471 -59.9156 57.5862 -62.3738 179.394 61.8946 60.6978 -57.5344 -175.0338 178.1397 59.9075 -57.592 -24.2179 -146.0848 94.7238 95.3926 -26.4742 -145.6657 -145.7363 92.3969 -26.7946 25.4079 -93.3902 147.3688 146.8179 28.0198 -91.2212 -94.3625 146.8394 27.5984 -0.7366 118.4589 -122.4112 120.8027 -120.0018 -0.8719 -120.0953 -0.8998 118.2301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9177 LenP2D= 30349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.24D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00397 0.00425 0.00455 0.00518 0.00604 0.00774 0.01057 0.01087 0.02139 0.02159 0.03358 0.03916 0.03942 0.03990 0.04097 0.04190 0.04218 0.04350 0.04829 0.04869 0.04947 0.04997 0.05053 0.05261 0.05264 0.05291 0.05522 0.05574 0.05644 0.05646 0.05686 0.05721 0.05756 0.05772 0.06258 0.06992 0.07033 0.07301 0.07326 0.07408 0.07503 0.08845 0.09396 0.09526 0.10657 0.10938 0.10968 0.11277 0.11322 0.11598 0.11647 0.12012 0.12127 0.13659 0.15345 0.15939 0.16000 0.16000 0.16005 0.16024 0.16062 0.17914 0.18645 0.19597 0.19805 0.20145 0.20459 0.25117 0.27229 0.27386 0.27495 0.27704 0.28792 0.29281 0.29597 0.29855 0.30384 0.30860 0.32593 0.33204 0.33687 0.33804 0.34004 0.34014 0.34094 0.34107 0.34117 0.34176 0.34190 0.34238 0.34277 0.34280 0.34282 0.34301 0.34347 0.34389 0.34416 0.34426 0.34428 0.34466 0.34536 0.34745 0.35241 0.35410 0.37531 0.38655 0.39430 RFO step: Lambda=-2.54786877D-07. 1 2 3 0.00137083 0.00000159 0.00000000 0.00000139 0.00000011 0.00000011 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 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 A76 A77 A78 A79 A80 A81 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.76698 2.81964 2.76784 2.81454 2.76789 2.81459 2.92658 2.93469 2.93459 2.96083 2.87733 2.92867 2.92825 2.09198 2.08961 2.08961 2.09349 2.08752 2.08759 2.09350 2.93181 2.93203 2.10189 2.94272 2.08840 2.08397 2.94101 2.08399 2.08857 2.96732 2.08792 2.08980 2.09000 2.08790 2.08980 2.08812 2.08593 2.08978 2.08813 2.08588 1.95244 1.93877 1.93874 1.86406 1.86423 1.99246 1.85870 1.93866 1.93864 1.91711 1.91677 1.92189 1.90991 1.89903 1.89891 1.99213 1.99247 1.84873 1.80001 1.91563 1.91505 1.91088 1.87057 1.87033 1.95034 1.95046 1.90783 1.92467 1.88210 1.86614 1.93299 1.94839 1.90719 1.92466 1.86653 1.88175 1.94847 1.93295 1.90712 1.97783 1.97809 1.84493 1.90953 1.87313 1.87332 1.81483 1.89502 1.96280 1.93390 1.97455 1.88175 1.81228 1.96351 1.89545 1.97499 1.93424 1.88232 1.85024 1.94205 1.92815 1.95492 1.92466 1.86494 1.84937 1.92604 1.94403 1.92388 1.95630 1.86525 1.94750 1.91392 1.96662 1.87329 1.88528 1.87341 1.94739 1.91389 1.96699 1.87307 1.88529 1.87337 1.04878 -1.05255 3.13989 0.00296 -2.11552 2.12144 -1.04158 1.06390 3.13663 -0.00548 -2.11807 2.11594 1.03882 -1.06687 -3.13967 0.01037 -2.11139 2.12268 -0.99349 1.07612 -3.06288 0.99002 3.05963 -1.07937 3.13991 -1.07367 1.07052 1.00087 3.08280 -1.07095 -0.98639 1.09554 -3.05822 -3.09944 -1.01751 1.11192 -1.00359 1.06877 -3.08505 0.98355 3.05592 -1.09790 3.09661 -1.11421 1.01516 -1.10213 1.08749 3.13446 3.07225 -1.02131 1.02566 1.00688 -3.08667 -1.03971 -1.03352 1.03103 3.14010 1.06852 3.13307 -1.04106 -3.13506 -1.07051 1.03855 2.86095 0.80106 -1.27978 0.68956 -1.37032 2.83203 -1.35029 2.87302 0.79218 -2.86988 1.27157 -0.81071 -0.69872 -2.84046 1.36045 1.34154 -0.80021 -2.88248 1.10137 -3.10863 -1.02313 -1.12454 0.94865 3.03415 3.13140 -1.07860 1.00690 -1.10832 3.10204 1.01638 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2.08597 2.08972 2.08829 2.08598 1.95239 1.93867 1.93866 1.86410 1.86429 1.99219 1.85893 1.93827 1.93901 1.91725 1.91700 1.92172 1.90987 1.89890 1.89886 1.99216 1.99250 1.84909 1.79995 1.91539 1.91489 1.91070 1.87043 1.87019 1.95066 1.95069 1.90771 1.92456 1.88198 1.86626 1.93317 1.94846 1.90704 1.92452 1.86646 1.88158 1.94851 1.93331 1.90707 1.97794 1.97750 1.84496 1.90985 1.87324 1.87336 1.81484 1.89515 1.96289 1.93392 1.97451 1.88156 1.81224 1.96367 1.89552 1.97500 1.93427 1.88211 1.85022 1.94205 1.92823 1.95504 1.92461 1.86482 1.84931 1.92606 1.94413 1.92379 1.95646 1.86514 1.94775 1.91395 1.96663 1.87314 1.88546 1.87306 1.94753 1.91400 1.96691 1.87292 1.88543 1.87320 1.04829 -1.05323 3.13922 0.00397 -2.11471 2.12254 -1.04226 1.06357 3.13614 -0.00463 -2.11730 2.11688 1.03816 -1.06783 -3.14042 0.01166 -2.11002 2.12423 -0.99423 1.07528 -3.06346 0.98959 3.05909 -1.07965 3.13981 -1.07387 1.07058 1.00051 3.08233 -1.07145 -0.98695 1.09487 -3.05891 -3.10037 -1.01854 1.11087 -1.00445 1.06776 -3.08585 0.98287 3.05509 -1.09852 3.09582 -1.11516 1.01442 -1.10424 1.08542 3.13214 3.07058 -1.02295 1.02376 1.00494 -3.08858 -1.04187 -1.03355 1.03096 3.14009 1.06848 3.13299 -1.04106 -3.13524 -1.07073 1.03840 2.86097 0.80098 -1.27975 0.68958 -1.37040 2.83204 -1.34995 2.87325 0.79251 -2.87024 1.27113 -0.81103 -0.69908 -2.84089 1.36013 1.34080 -0.80101 -2.88317 1.09913 -3.11087 -1.02579 -1.12632 0.94686 3.03195 3.12934 -1.08067 1.00442 -1.11003 3.10035 1.01489 1.11567 -0.95713 -3.04259 -3.14006 1.07033 -1.01514 -0.41424 -2.54387 1.67086 1.61880 -0.51083 -2.57928 -2.54905 1.60451 -0.46395 0.43891 -1.64351 2.57090 2.57323 0.49081 -1.57796 -1.59329 2.60747 0.53869 -0.01527 2.06865 -2.13937 2.10603 -2.09323 -0.01806 -2.10275 -0.01883 2.05634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000020 0.007969 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.602907e-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 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 5 7 5 8 5 9 7 8 9 10 6 11 12 17 18 19 20 21 22 23 15 16 24 13 25 26 14 27 28 14 29 30 31 32 33 34 35 36 37 38 1.4642 1.4921 1.4647 1.4894 1.4647 1.4894 1.5487 1.553 1.5529 1.5668 1.5226 1.5498 1.5496 1.107 1.1058 1.1058 1.1078 1.1047 1.1047 1.1078 1.5514 1.5516 1.1123 1.5572 1.1051 1.1028 1.5563 1.1028 1.1052 1.5702 1.1049 1.1059 1.106 1.1049 1.1059 1.105 1.1038 1.1059 1.105 1.1038 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A76 A77 A78 A79 A80 A81 5 5 5 7 7 7 8 8 9 1 1 1 2 2 3 5 5 5 11 11 12 1 1 1 4 4 18 2 2 2 4 4 20 3 3 3 4 4 22 4 4 4 15 15 16 6 6 6 13 13 25 6 6 6 14 14 27 11 11 11 14 14 29 12 12 12 13 13 31 10 10 10 33 33 34 10 10 10 36 36 37 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 8 9 8 9 10 9 10 10 2 3 6 3 6 6 11 12 17 12 17 17 4 18 19 18 19 19 4 20 21 20 21 21 4 22 23 22 23 23 15 16 24 16 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 111.8664 111.0832 111.0818 106.8026 106.8126 114.1596 106.4959 111.0771 111.0759 109.8421 109.8228 110.1159 109.4295 108.8065 108.7995 114.1406 114.1602 105.9243 103.133 109.7572 109.7245 109.4855 107.1759 107.1621 111.746 111.753 109.3109 110.2752 107.8365 106.9217 110.7523 111.6346 109.2742 110.2748 106.9442 107.8162 111.6392 110.7498 109.2701 113.3212 113.3365 105.7066 109.4079 107.3223 107.3332 103.9819 108.5766 112.46 110.8041 113.1335 107.8164 103.8362 112.501 108.6011 113.1585 110.8239 107.849 106.0108 111.2714 110.4747 112.0087 110.275 106.853 105.9613 110.3542 111.3846 110.2302 112.0878 106.8711 111.5834 109.6596 112.6792 107.3318 108.0184 107.3386 111.5773 109.6576 112.7001 107.319 108.0194 107.3363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 7 7 7 5 5 5 8 8 8 5 5 5 9 9 9 5 5 5 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 1 1 1 2 2 2 3 3 3 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 4 16 16 16 24 24 24 4 4 4 15 15 15 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 11 11 11 29 29 29 30 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 7 7 7 5 5 5 8 8 8 5 5 5 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 3 6 4 18 19 1 3 6 4 20 21 1 2 6 4 22 23 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 15 16 24 15 16 24 15 16 24 11 12 17 11 12 17 11 12 17 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 60.0909 -60.3064 179.9026 0.1695 -121.2106 121.5497 -59.6781 60.9572 179.7155 -0.3138 -121.3562 121.2346 59.5199 -61.1272 -179.8897 0.5939 -120.9737 121.6205 -56.9229 61.6569 -175.4899 56.7239 175.3037 -61.8432 179.9034 -61.5168 61.3363 57.3458 176.6316 -61.361 -56.5162 62.7696 -175.2231 -177.5849 -58.2991 63.7083 -57.5017 61.2359 -176.7605 56.3534 175.0911 -62.9053 177.4229 -63.8395 58.1641 -63.1476 62.3089 179.5914 176.0269 -58.5167 58.7659 57.6902 -176.8534 -59.5709 -59.2161 59.0739 179.9143 61.2214 179.5115 -59.6481 -179.6257 -61.3356 59.5048 163.9201 45.8975 -73.3258 39.509 -78.5135 162.2631 -77.3657 164.6118 45.3884 -164.4318 72.8555 -46.45 -40.0336 -162.7463 77.9482 76.8643 -45.8484 -165.1539 63.1036 -178.1111 -58.6208 -64.4314 54.3539 173.8442 179.4157 -61.799 57.6913 -63.502 177.7339 58.2343 64.0245 -54.7396 -174.2392 -179.8296 61.4063 -58.0933 -23.753 -145.7642 95.7166 92.7216 -29.2895 -147.8087 -146.0633 91.9255 -26.5937 25.1164 -94.2057 147.2585 147.3945 28.0724 -90.4634 -91.3161 149.3618 30.826 -0.8444 118.5592 -122.5363 120.6946 -119.9019 -0.9974 -120.4449 -1.0413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,9,10,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8,9)(14,15,16)/rA:38OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s1s4;s2s4;s3s4;s4;s6;s6;s11;s12s13;s10;s10;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372295 0.000000 2.372253 2.372319 0.000000 2.437331 2.437294 2.437370 0.000000 1.437198 1.437292 1.437384 2.451863 0.000000 2.386518 2.386669 2.386528 3.970534 1.518671 0.000000 1.435009 2.813633 2.813605 1.539801 2.351061 3.675966 0.000000 2.813625 1.434927 2.813780 1.539894 2.351131 3.676039 2.469075 0.000000 2.813713 2.813524 1.434949 1.539912 2.351147 3.675927 2.469178 2.469142 0.000000 3.793562 3.793507 3.793610 1.521577 3.973441 5.492112 2.541234 2.541294 2.541375 0.000000 2.907586 2.907688 3.770182 4.782189 2.541725 1.525520 4.233000 4.232970 4.890104 6.252844 0.000000 2.867064 3.768880 2.949030 4.782089 2.541713 1.525400 4.204072 4.889037 4.262705 6.252750 2.376271 0.000000 4.092290 4.349766 4.765975 6.144898 3.780498 2.405579 5.505158 5.706841 6.042979 7.639959 1.525610 2.440865 0.000000 4.077488 4.754312 4.375231 6.145365 3.779845 2.403062 5.494295 6.033919 5.727721 7.640783 2.442412 1.525159 1.529673 0.000000 4.323524 4.947726 4.303960 2.510605 4.736614 6.201402 3.021240 3.892589 2.992202 1.528961 7.080585 6.637321 8.338505 8.102317 0.000000 4.323609 4.304109 4.947932 2.510733 4.736726 6.201582 3.021320 2.992249 3.892733 1.528965 6.636279 7.062879 8.094224 8.325354 2.510748 0.000000 3.344696 2.650027 2.618095 4.463257 2.154535 1.099228 4.492683 3.981192 3.959040 5.953847 2.150429 2.152337 2.754132 2.748147 6.743161 6.756508 0.000000 2.033831 3.204352 3.802887 2.209098 3.071419 4.276042 1.093472 2.752627 3.455902 2.846025 4.480779 4.892178 5.803803 6.018280 3.448388 2.729932 5.140379 0.000000 2.033797 3.802860 3.204253 2.209103 3.071405 4.275949 1.093436 3.455805 2.752804 2.846086 4.936566 4.452928 6.042483 5.800030 2.729932 3.448443 5.128119 1.768014 0.000000 3.809147 2.056211 3.213020 2.195616 3.086410 4.297730 3.449773 1.095550 2.746452 2.818984 4.960125 5.568055 6.388300 6.700350 4.225696 3.377479 4.344873 3.784541 4.343375 0.000000 3.199712 2.029599 3.800760 2.209669 3.067182 4.270955 2.750276 1.093274 3.455828 2.849584 4.474583 5.513380 5.998117 6.531269 4.268445 2.700322 4.673789 2.581955 3.789750 1.769546 0.000000 3.200092 3.800728 2.029696 2.209708 3.067475 4.271095 2.750556 3.455900 1.093375 2.849551 5.531146 4.505072 6.553172 6.026009 2.700083 4.268495 4.640795 3.790021 2.582326 3.783225 4.352782 0.000000 3.809221 3.212628 2.056364 2.195661 3.086391 4.297584 3.449886 2.746422 1.095593 2.819121 5.553324 5.003956 6.702144 6.414628 3.377566 4.225852 4.323695 4.343453 3.784776 2.568761 3.783183 1.769594 0.000000 4.582514 4.091454 4.091568 2.150199 4.457934 5.945471 3.484680 2.776833 2.776804 1.098014 6.795023 6.807916 8.190651 8.196950 2.137225 2.137314 6.225664 3.843812 3.843844 2.607339 3.188385 3.188139 2.607356 0.000000 2.514454 3.112673 4.060800 4.612657 2.713519 2.185397 3.771135 4.209990 4.980358 5.996374 1.096332 2.780301 2.151402 2.976385 6.760106 6.204952 3.069630 3.822380 4.436155 5.103703 4.268722 5.541296 5.780414 6.680036 0.000000 3.528537 2.787965 4.220992 5.000173 2.967063 2.191135 4.675533 4.122003 5.238782 6.410899 1.094637 3.352432 2.180615 3.347782 7.429738 6.676259 2.432556 4.807409 5.531400 4.718556 4.238246 6.032800 5.756734 6.845668 1.768507 0.000000 3.464019 4.239503 2.824507 4.994380 2.963184 2.190467 4.622969 5.252606 4.145652 6.404739 3.353194 1.094638 3.351544 2.180784 6.655743 7.408049 2.437075 5.468841 4.739051 5.796861 6.030348 4.245963 4.772837 6.862797 3.837953 4.226428 0.000000 2.467229 4.047999 3.189653 4.621949 2.721091 2.188255 3.741753 4.971903 4.272579 6.005865 2.778171 1.096196 2.964136 2.149309 6.228490 6.735694 3.073912 4.373184 3.807215 5.791428 5.503580 4.346902 5.178295 6.705096 2.744809 3.837466 1.768403 0.000000 4.558606 5.078002 5.624773 6.768128 4.537448 3.316397 5.938020 6.361451 6.823502 8.216054 2.176945 3.204614 1.094749 2.186914 8.880146 8.524337 3.808623 6.081908 6.430472 7.131738 6.508274 7.287092 7.563010 8.855950 2.331467 2.752073 4.175139 3.430957 0.000000 4.943395 4.744135 5.287780 6.778975 4.383949 2.947809 6.324346 6.163372 6.607851 8.282012 2.167039 3.181800 1.096106 2.162558 9.079878 8.756364 2.893105 6.637447 6.936855 6.704139 6.471071 7.203207 7.130938 8.725853 3.004876 2.359123 3.905475 3.906256 1.765726 0.000000 4.915978 5.276444 4.745756 6.767116 4.370611 2.932431 6.300431 6.596892 6.163070 8.270682 3.170963 2.165708 2.162018 1.096207 8.744912 9.061138 2.869779 6.906633 6.613431 7.128097 7.185190 6.470928 6.711940 8.721042 3.908423 3.884526 2.362484 3.006584 2.909802 2.271086 0.000000 4.551361 5.614680 5.124326 6.780596 4.546558 3.320693 5.936142 6.818202 6.403780 8.229599 3.217526 2.177963 2.187519 1.094609 8.551808 8.871715 3.805142 6.407123 6.093176 7.566505 7.262459 6.564157 7.179901 8.876220 3.461644 4.182634 2.745936 2.334887 2.344078 2.900991 1.765905 0.000000 4.038498 5.157127 4.505436 2.819414 4.763476 6.152336 2.727645 4.259939 3.404972 2.201513 6.919896 6.425226 8.111391 7.848568 1.093389 2.803533 6.843051 3.045683 2.140877 4.821361 4.527305 2.990502 4.053209 3.076711 6.463473 7.376043 6.525091 5.852668 8.544067 8.947596 8.582287 8.173420 0.000000 5.369405 5.872197 5.349114 3.457960 5.785131 7.267781 4.015333 4.691162 3.987194 2.157467 8.112009 7.733933 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2.572225 0.000000 2.995966 2.990662 3.840996 4.923503 2.578827 1.549784 4.380644 4.368841 5.012726 6.446951 0.000000 2.994834 3.841002 2.991930 4.923662 2.578927 1.549564 4.381280 5.012796 4.368679 6.447111 2.427814 0.000000 4.233632 4.448241 4.851987 6.317092 3.839918 2.448056 5.703501 5.864185 6.187885 7.867201 1.557221 2.496354 0.000000 4.236711 4.849280 4.445353 6.317041 3.838622 2.444735 5.707073 6.186425 5.861592 7.867397 2.497887 1.556317 1.570236 0.000000 4.531700 5.098642 4.463305 2.605092 4.959585 6.436763 3.182937 3.969054 3.070356 1.551446 7.358983 6.927261 8.661452 8.429311 0.000000 4.528136 4.468475 5.099414 2.605418 4.960368 6.437730 3.175061 3.079000 3.969710 1.551565 6.927819 7.356910 8.428155 8.661402 2.532608 0.000000 3.373345 2.616704 2.615374 4.504334 2.113956 1.107029 4.558270 3.999311 3.999378 6.024273 2.187978 2.187363 2.823347 2.814695 6.896465 6.900180 0.000000 2.103218 3.259101 3.866997 2.211350 3.168410 4.401243 1.105774 2.758675 3.479114 2.907942 4.642971 5.093920 6.027167 6.262633 3.600076 2.883820 5.209134 0.000000 2.103039 3.866768 3.264455 2.211438 3.170554 4.403638 1.105776 3.479207 2.760527 2.906651 5.094962 4.646532 6.259735 6.034338 2.891792 3.585435 5.211632 1.803934 0.000000 3.851512 2.111009 3.246921 2.204133 3.166790 4.389756 3.473466 1.107829 2.752063 2.813142 5.098963 5.673474 6.537869 6.833256 4.245414 3.410536 4.355664 3.796567 4.361325 0.000000 3.237134 2.096746 3.851524 2.212914 3.154007 4.377318 2.755219 1.104667 3.476291 2.868969 4.627257 5.657891 6.179747 6.710888 4.330501 2.776158 4.709218 2.561843 3.800145 1.804297 0.000000 3.232368 3.852084 2.097089 2.212951 3.152512 4.375480 2.754394 3.476285 1.104704 2.870058 5.655860 4.625011 6.708716 6.176075 2.768136 4.327706 4.707834 3.800138 2.562857 3.793876 4.365710 0.000000 3.850850 3.251442 2.110769 2.204055 3.168397 4.391566 3.473591 2.753194 1.107832 2.811952 5.675462 5.100029 6.838657 6.534842 3.395188 4.249634 4.357877 4.361195 3.797569 2.551567 3.794235 1.804284 0.000000 4.635838 4.101216 4.104605 2.153035 4.525408 6.007959 3.525305 2.743097 2.749855 1.112272 6.904321 6.906931 8.320701 8.320416 2.161419 2.161668 6.194363 3.884871 3.887604 2.522453 3.170745 3.182674 2.528805 0.000000 2.554811 3.190340 4.085384 4.727121 2.715780 2.171268 3.885599 4.338736 5.058643 6.179853 1.105134 2.797351 2.206518 3.028415 7.021399 6.508926 3.076992 3.975332 4.552446 5.239173 4.427363 5.607980 5.865153 6.791798 0.000000 3.565342 2.836047 4.279436 5.095624 2.980680 2.218972 4.763659 4.215935 5.334951 6.549767 1.102787 3.412122 2.233926 3.423449 7.645296 6.897995 2.476525 4.895229 5.633321 4.831090 4.343338 6.131556 5.857973 6.905712 1.784165 0.000000 3.558271 4.278425 2.833192 5.090525 2.977671 2.219295 4.758411 5.331603 4.210562 6.544236 3.413593 1.102798 3.428038 2.233439 6.887999 7.638002 2.478901 5.627145 4.892244 5.852996 6.129911 4.334906 4.827795 6.905281 3.854795 4.296650 0.000000 2.556667 4.087663 3.200154 4.733576 2.720129 2.171460 3.891242 5.063218 4.346604 6.186682 2.792216 1.105223 3.014501 2.206038 6.518467 7.021659 3.077714 4.555063 3.984710 5.868554 5.613301 4.433823 5.247901 6.801821 2.714143 3.851219 1.784616 0.000000 4.714833 5.199973 5.721932 6.962360 4.611659 3.364892 6.157588 6.544999 6.982589 8.475820 2.212255 3.266818 1.104879 2.233095 9.238101 8.903262 3.884035 6.337136 6.669287 7.309646 6.720841 7.451442 7.715193 9.023788 2.407728 2.806610 4.257175 3.493525 0.000000 5.078736 4.829934 5.380617 6.940757 4.443314 3.003458 6.511642 6.305609 6.753640 8.488655 2.202871 3.249502 1.105873 2.211803 9.381036 9.058914 2.981315 6.840470 7.146211 6.839789 6.634832 7.366044 7.266973 8.829548 3.067833 2.423708 4.001741 3.968939 1.775441 0.000000 5.071560 5.358592 4.813192 6.925908 4.427014 2.985170 6.504464 6.732942 6.289558 8.474040 3.236878 2.200612 2.211306 1.105979 9.046839 9.366806 2.951906 7.137720 6.840800 7.240088 7.348759 6.621793 6.820978 8.812960 3.971169 3.977285 2.426342 3.071275 2.964376 2.335967 0.000000 4.734137 5.731345 5.203195 6.975777 4.621452 3.369573 6.178163 6.994952 6.550279 8.490093 3.281795 2.212878 2.234082 1.104869 8.918906 9.253513 3.878366 6.692650 6.360394 7.721336 7.470495 6.723924 7.312129 9.036073 3.528523 4.266425 2.798084 2.415078 2.399813 2.954432 1.775725 0.000000 4.277169 5.332220 4.686883 2.904779 5.011902 6.427315 2.901843 4.347875 3.487613 2.211834 7.238521 6.769558 8.489214 8.238290 1.105875 2.831929 7.043846 3.212504 2.328095 4.859106 4.594824 3.048162 4.085266 3.100018 6.760204 7.625039 6.813053 6.199072 8.957328 9.305271 8.950956 8.607917 0.000000 5.585835 6.010432 5.502311 3.551746 6.003505 7.497930 4.187245 4.754226 4.063430 2.186661 8.389907 8.028234 9.726165 9.527853 1.104987 2.719752 7.922290 4.442208 3.911556 4.891928 4.996494 3.780396 4.203753 2.499636 8.037801 8.617049 7.977442 7.620368 10.294023 10.429453 10.139131 10.021626 1.781017 0.000000 4.693036 5.259921 4.140826 2.885737 4.939983 6.339612 3.562826 4.301275 2.748083 2.223965 7.445783 6.690345 8.643797 8.234991 1.103828 3.515066 6.713696 4.237601 3.164055 4.473062 4.892620 2.176536 2.962139 2.517270 7.221719 7.808351 6.479947 6.348236 9.297694 9.337807 8.756255 8.726472 1.787896 1.779445 0.000000 4.277735 4.700892 5.333733 2.908232 5.017600 6.433566 2.896320 3.506219 4.346323 2.211852 6.778709 7.238351 8.242446 8.494507 2.828462 1.105862 7.052933 2.328460 3.192145 4.107815 3.073495 4.585148 4.860854 3.100166 6.198961 6.834794 7.617012 6.760313 8.596399 8.966759 9.298057 8.979013 2.679879 3.111995 3.870023 0.000000 5.584328 5.504620 6.010761 3.551876 6.003860 7.498405 4.183447 4.067415 4.754597 2.186743 8.028353 8.388887 9.526733 9.726718 2.722827 1.104991 7.924250 3.908841 4.433520 4.212482 3.782912 4.995806 4.893556 2.497217 7.611594 7.985652 8.610491 8.040853 10.006289 10.150868 10.415200 10.310747 3.122020 2.441925 3.729199 1.780863 0.000000 4.681718 4.143294 5.261161 2.883527 4.937118 6.336807 3.545616 2.755410 4.304926 2.224311 6.683694 7.439613 8.228227 8.638041 3.515478 1.103803 6.716607 3.139210 4.216142 2.984469 2.176811 4.892708 4.485140 2.520402 6.327494 6.483262 7.800322 7.215064 8.706166 8.763157 9.317589 9.306445 3.871535 3.729000 4.398133 1.787876 1.779402 0.000000 1.4180997 0.2865147 0.2732238 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= 198 198 198 198 198 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9116 LenP2D= 29962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.40D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -732.884935577084 -732.986687792360 -0.101752215276 -733.248100011107 -0.261412218747 -733.249775199520 -0.001675188413 -733.252954177976 -0.003178978456 -733.253047116249 -0.000092938273 -733.253059229168 -0.000012112918 -733.253291253602 -0.000232024434 -733.253291833942 -0.000000580340 -733.253291795347 0.000000038595 -733.253291960765 -0.000000165417 -733.253291963468 -0.000000002703 -733.253291963700 -0.000000000233 -733.253291963750 -0.000000000050 -733.253291963746 0.000000000004 -733.253291964 15 7.308462976991e+02 -4.256180995960e+03 1.519486111249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 983040000 MDV= 764269574 LenX= 764269574 LenY= 764227517 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62699895e+00 -7.07457459e-03 -1.71348565e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018397652 -0.000148598 0.000533859 0.019506266 -0.002074923 0.005051219 0.019694416 0.002179346 0.005028553 0.003381362 0.000037958 0.001189591 0.047044072 0.000177925 0.006974906 -0.005408247 -0.000302882 -0.006230285 -0.014502853 -0.000034391 -0.011473356 -0.017512083 -0.007529128 0.001975143 -0.017588849 0.007437098 0.002081235 -0.001695117 0.000179712 -0.007884097 -0.000520191 -0.015180069 0.000193275 -0.000115287 0.015450662 0.000004294 0.011508237 -0.009596504 -0.000540528 0.011524412 0.009620937 -0.000207044 -0.014639806 0.003493205 0.000598148 -0.014562200 -0.003711719 0.000580049 -0.003965508 0.000271279 0.005095397 -0.006169962 -0.007152789 -0.002626883 -0.006204690 0.007191513 -0.002401635 -0.006249262 0.001481876 0.007572216 -0.006125223 -0.004950702 -0.005457482 -0.006183591 0.005091666 -0.005201975 -0.006198580 -0.001849399 0.007510517 -0.000950310 -0.000176077 0.008007706 -0.007017604 0.001512870 -0.002657937 -0.002744342 -0.005297289 0.002347113 -0.002642540 0.005537453 0.002189947 -0.007252955 -0.001924614 -0.002433409 0.003592488 -0.003849117 -0.004284451 0.004518263 -0.003644547 0.003538656 0.004469798 0.003704395 0.003555000 0.003619451 0.003846254 -0.004355165 0.003821027 0.000408860 -0.005587050 -0.006469543 -0.000299127 -0.000744895 0.003161172 0.005990974 0.002347624 0.003801696 -0.000156547 -0.005652729 -0.006515672 0.000269546 -0.000725993 0.003194102 -0.006005108 0.002090463 0.047044072 0.008042974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -733.272059609564 -733.272066975308 -0.000007365743 -733.272066682704 0.000000292604 -733.272067099049 -0.000000416345 -733.272067102332 -0.000000003283 -733.272067103291 -0.000000000960 -733.272067103341 -0.000000000050 -733.272067103349 -0.000000000007 -733.272067103 8 7.295889083185e+02 -4.200058985476e+03 1.492319503951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 983040000 MDV= 764269574 LenX= 764269574 LenY= 764227517 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85925 0.94549 0.92105 1.00094 1.35554 1.05002 0.26608 0.46631 0.25241 1.13242 0.85922 0.94705 0.92344 0.98386 1.13522 1.28533 0.22989 0.31473 0.42049 1.13242 0.85922 0.94706 0.92335 0.98357 1.13846 1.28236 0.22971 0.31688 0.41869 1.17432 0.81397 0.71871 0.52824 0.87645 0.85696 0.85625 0.06615 -0.03547 -0.00213 1.17476 0.81373 0.77907 0.44684 0.93325 0.71989 0.71713 0.01561 0.08377 0.10378 1.17430 0.81397 0.72571 0.59534 0.83512 0.87333 0.92568 -0.00650 0.01573 0.14078 1.17440 0.81403 0.73970 0.63425 0.69659 0.97372 0.91253 0.05875 0.21453 0.10282 1.17441 0.81403 0.73968 0.63418 0.70378 0.92648 0.95133 0.06353 0.12980 0.18267 1.17441 0.81403 0.73966 0.63464 0.70387 0.92696 0.95080 0.06345 0.13064 0.18199 1.17435 0.81407 0.71921 0.60949 0.83713 0.85875 0.90476 0.08598 -0.00818 0.09943 1.17430 0.81421 0.72348 0.64016 0.85092 0.88837 0.91658 0.07725 0.17077 0.21982 1.17430 0.81421 0.72356 0.63948 0.85099 0.88781 0.91715 0.07707 0.17093 0.21847 1.17433 0.81426 0.72456 0.61810 0.87225 0.85216 0.91928 0.12791 0.10253 0.21927 1.17433 0.81426 0.72460 0.61826 0.87229 0.85243 0.91910 0.12744 0.10259 0.22170 1.17424 0.81429 0.72251 0.71217 0.91265 0.88500 0.90890 0.22774 0.16717 0.21329 1.17424 0.81429 0.72253 0.71198 0.91271 0.88587 0.90793 0.22802 0.16901 0.21130 0.51326 0.24368 0.51654 0.26877 0.51651 0.26934 0.51498 0.27987 0.51713 0.26792 0.51713 0.26730 0.51498 0.27978 0.51524 0.28687 0.51264 0.26279 0.51522 0.25136 0.51517 0.25080 0.51256 0.26398 0.51595 0.28276 0.51664 0.26934 0.51659 0.26944 0.51590 0.28293 0.51082 0.27449 0.51046 0.26847 0.51323 0.25997 0.51085 0.27408 0.51047 0.26841 0.51320 0.26056 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 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.249495 -0.231650 -0.231725 0.146556 0.212166 -0.093465 -0.321315 -0.319889 -0.320458 -0.095001 -0.475861 -0.473963 -0.424652 -0.427000 -0.737984 -0.737894 0.243052 0.214698 0.214148 0.205144 0.214953 0.215574 0.205243 0.197889 0.224568 0.233429 0.234033 0.223460 0.201286 0.214025 0.213973 0.201171 0.214690 0.221067 0.226798 0.215069 0.221120 0.226240 0.00000 -1.65581000e+00 -1.08226254e-03 -1.74217283e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2086 -0.0028 -0.4428 4.2319 -86.7500 -99.9774 -98.9241 0.0200 -0.0626 -0.0072 8.4672 -4.7602 -3.7070 0.0200 -0.0626 -0.0072 -17.9608 0.3371 11.6653 -6.1226 0.0235 9.3036 -2.2263 0.0879 1.6941 -0.0536 -4625.9664 -724.9914 -460.9332 -1.3085 -16.7861 -1.2219 -1.2663 -26.9957 -1.3843 -908.6599 -838.2037 -201.5536 -0.8511 -11.5832 -0.5226 0 -733.2720671 4.675E-9 3.57E-5 6.2951191,-3.5390917,-2.7560274,0.0148581,-0.0465741,-0.0053315 C01 [X(C13H22O3)] -1.65581 -0.0010823 -0.1742173 @ 0.000102595 0.000014636 0.000161183 0.000016565 0.000041417 -0.000035158 0.000007799 -0.000068992 0.000019228 0.000027582 0.000004890 0.000059298 -0.000085419 0.000015389 -0.000123576 0.000021628 0.000009404 0.000008840 -0.000038409 -0.000031701 -0.000023259 0.000007582 0.000023399 -0.000016856 0.000043269 0.000009412 -0.000023735 -0.000089283 -0.000009702 -0.000024219 -0.000040802 0.000017641 0.000002836 -0.000026460 -0.000034185 0.000009544 0.000021596 -0.000007587 0.000011792 0.000006655 0.000011306 -0.000001295 0.000090396 -0.000013328 -0.000020150 0.000125662 0.000041709 -0.000009743 0.000015197 0.000004615 -0.000017327 -0.000006817 -0.000015573 -0.000018703 -0.000012222 0.000013856 -0.000024310 -0.000019232 -0.000005097 0.000018494 -0.000058523 -0.000043839 -0.000007454 -0.000016695 0.000016459 -0.000009125 -0.000014492 0.000022289 0.000023592 0.000014455 -0.000012356 -0.000015262 -0.000000188 -0.000022024 -0.000003446 -0.000003819 -0.000030738 0.000012061 -0.000005364 0.000037776 0.000006856 -0.000000893 0.000015630 -0.000002502 0.000006140 -0.000014539 -0.000010770 0.000015902 -0.000015669 0.000012692 0.000010421 0.000010102 0.000023090 0.000013482 0.000018149 -0.000002143 -0.000008260 0.000009160 -0.000008539 -0.000047609 0.000012004 -0.000007598 -0.000026042 0.000022359 0.000020787 -0.000017388 0.000005013 -0.000007222 -0.000050376 -0.000012611 0.000000886 0.000021366 -0.000038670 0.000021216 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,9,10,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8,9)(14,15,16)/rA:38OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s1s4;s2s4;s3s4;s4;s6;s6;s11;s12s13;s10;s10;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000175755 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,9,10,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8,9)(14,15,16)/rA:38OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s1s4;s2s4;s3s4;s4;s6;s6;s11;s12s13;s10;s10;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22710.inp" -scrdir="/scratch/" chk=000175755-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 000175755 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000140 0.000036 0.024299 0.006470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.349131e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1244.8784717310 204 472 204 62 62 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 38 38 38 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 0 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,9,10,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8,9)(14,15,16)/rA:38OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s1s4;s2s4;s3s4;s4;s6;s6;s11;s12s13;s10;s10;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.396895 0.000000 2.396635 2.391215 0.000000 2.483209 2.496607 2.496575 0.000000 1.464221 1.464677 1.464705 2.556022 0.000000 2.448634 2.429303 2.429221 4.078601 1.522617 0.000000 1.492090 2.872080 2.873896 1.548677 2.449013 3.793569 0.000000 2.851806 1.489391 2.857268 1.552973 2.435779 3.771097 2.490103 0.000000 2.849853 2.859008 1.489416 1.552917 2.435803 3.771061 2.490218 2.488541 0.000000 3.907362 3.886010 3.885914 1.566803 4.121968 5.644238 2.615241 2.572290 2.572224 0.000000 2.995966 2.990663 3.840996 4.923503 2.578826 1.549784 4.380644 4.368841 5.012726 6.446951 0.000000 2.994834 3.841002 2.991930 4.923662 2.578927 1.549564 4.381279 5.012796 4.368679 6.447110 2.427813 0.000000 4.233632 4.448242 4.851988 6.317092 3.839918 2.448056 5.703501 5.864186 6.187885 7.867201 1.557221 2.496355 0.000000 4.236711 4.849281 4.445353 6.317041 3.838623 2.444736 5.707073 6.186425 5.861593 7.867397 2.497887 1.556317 1.570236 0.000000 4.531701 5.098642 4.463305 2.605092 4.959586 6.436763 3.182937 3.969055 3.070355 1.551447 7.358983 6.927261 8.661453 8.429311 0.000000 4.528136 4.468475 5.099414 2.605419 4.960368 6.437730 3.175061 3.079001 3.969710 1.551565 6.927819 7.356910 8.428155 8.661402 2.532608 0.000000 3.373345 2.616705 2.615375 4.504334 2.113957 1.107030 4.558271 3.999311 3.999379 6.024274 2.187978 2.187363 2.823347 2.814695 6.896466 6.900181 0.000000 2.103218 3.259101 3.866997 2.211350 3.168410 4.401243 1.105774 2.758675 3.479113 2.907942 4.642971 5.093920 6.027167 6.262634 3.600076 2.883820 5.209135 0.000000 2.103039 3.866769 3.264455 2.211439 3.170554 4.403638 1.105776 3.479208 2.760527 2.906651 5.094962 4.646532 6.259736 6.034339 2.891792 3.585436 5.211633 1.803934 0.000000 3.851512 2.111008 3.246921 2.204133 3.166791 4.389755 3.473467 1.107829 2.752064 2.813142 5.098964 5.673474 6.537870 6.833257 4.245415 3.410537 4.355665 3.796568 4.361326 0.000000 3.237134 2.096745 3.851525 2.212914 3.154007 4.377317 2.755219 1.104667 3.476291 2.868970 4.627257 5.657891 6.179747 6.710889 4.330502 2.776158 4.709219 2.561843 3.800146 1.804297 0.000000 3.232368 3.852084 2.097089 2.212951 3.152512 4.375480 2.754394 3.476285 1.104704 2.870057 5.655859 4.625011 6.708717 6.176076 2.768136 4.327705 4.707834 3.800137 2.562856 3.793877 4.365710 0.000000 3.850850 3.251442 2.110769 2.204054 3.168397 4.391566 3.473591 2.753194 1.107832 2.811952 5.675462 5.100029 6.838658 6.534843 3.395188 4.249633 4.357877 4.361194 3.797569 2.551567 3.794235 1.804285 0.000000 4.635838 4.101215 4.104605 2.153035 4.525408 6.007959 3.525305 2.743097 2.749854 1.112272 6.904321 6.906931 8.320701 8.320416 2.161420 2.161669 6.194363 3.884871 3.887604 2.522453 3.170745 3.182674 2.528804 0.000000 2.554811 3.190340 4.085384 4.727120 2.715779 2.171267 3.885599 4.338736 5.058643 6.179853 1.105134 2.797350 2.206518 3.028415 7.021399 6.508926 3.076992 3.975332 4.552446 5.239173 4.427363 5.607979 5.865152 6.791798 0.000000 3.565341 2.836047 4.279436 5.095623 2.980680 2.218972 4.763658 4.215934 5.334950 6.549767 1.102787 3.412121 2.233926 3.423449 7.645296 6.897995 2.476525 4.895228 5.633321 4.831090 4.343338 6.131555 5.857973 6.905712 1.784164 0.000000 3.558271 4.278425 2.833192 5.090525 2.977671 2.219295 4.758411 5.331603 4.210563 6.544236 3.413593 1.102798 3.428038 2.233439 6.888000 7.638002 2.478901 5.627145 4.892244 5.852996 6.129911 4.334906 4.827796 6.905281 3.854794 4.296649 0.000000 2.556667 4.087664 3.200154 4.733576 2.720129 2.171460 3.891242 5.063218 4.346604 6.186681 2.792216 1.105223 3.014502 2.206039 6.518467 7.021659 3.077715 4.555063 3.984710 5.868555 5.613301 4.433823 5.247901 6.801820 2.714143 3.851219 1.784616 0.000000 4.714832 5.199973 5.721932 6.962360 4.611658 3.364892 6.157588 6.544999 6.982589 8.475820 2.212254 3.266818 1.104879 2.233095 9.238101 8.903262 3.884035 6.337136 6.669287 7.309645 6.720840 7.451441 7.715193 9.023787 2.407727 2.806609 4.257174 3.493525 0.000000 5.078735 4.829934 5.380617 6.940756 4.443314 3.003459 6.511641 6.305609 6.753640 8.488655 2.202871 3.249501 1.105873 2.211802 9.381036 9.058914 2.981315 6.840470 7.146211 6.839789 6.634832 7.366043 7.266973 8.829548 3.067833 2.423708 4.001740 3.968939 1.775441 0.000000 5.071560 5.358592 4.813191 6.925908 4.427014 2.985170 6.504464 6.732942 6.289558 8.474040 3.236877 2.200611 2.211306 1.105978 9.046839 9.366805 2.951905 7.137720 6.840799 7.240088 7.348759 6.621792 6.820978 8.812959 3.971168 3.977285 2.426341 3.071275 2.964376 2.335967 0.000000 4.734138 5.731345 5.203196 6.975777 4.621452 3.369573 6.178163 6.994952 6.550280 8.490093 3.281794 2.212878 2.234082 1.104869 8.918907 9.253513 3.878366 6.692650 6.360395 7.721336 7.470495 6.723925 7.312130 9.036073 3.528522 4.266425 2.798084 2.415078 2.399814 2.954432 1.775725 0.000000 4.277169 5.332221 4.686882 2.904779 5.011903 6.427315 2.901843 4.347876 3.487612 2.211833 7.238521 6.769558 8.489214 8.238290 1.105874 2.831929 7.043846 3.212504 2.328095 4.859106 4.594825 3.048161 4.085265 3.100018 6.760204 7.625039 6.813053 6.199071 8.957328 9.305271 8.950956 8.607918 0.000000 5.585835 6.010432 5.502311 3.551746 6.003505 7.497930 4.187244 4.754226 4.063430 2.186661 8.389907 8.028233 9.726165 9.527853 1.104986 2.719753 7.922290 4.442208 3.911556 4.891929 4.996495 3.780395 4.203752 2.499636 8.037801 8.617048 7.977442 7.620367 10.294023 10.429452 10.139130 10.021626 1.781017 0.000000 4.693036 5.259921 4.140826 2.885737 4.939983 6.339613 3.562826 4.301275 2.748083 2.223966 7.445783 6.690345 8.643798 8.234992 1.103828 3.515067 6.713697 4.237601 3.164056 4.473063 4.892621 2.176536 2.962139 2.517270 7.221720 7.808351 6.479947 6.348236 9.297694 9.337808 8.756256 8.726472 1.787895 1.779445 0.000000 4.277736 4.700893 5.333733 2.908233 5.017600 6.433566 2.896320 3.506220 4.346322 2.211851 6.778710 7.238351 8.242447 8.494508 2.828462 1.105861 7.052934 2.328460 3.192145 4.107816 3.073495 4.585147 4.860853 3.100165 6.198962 6.834794 7.617013 6.760312 8.596399 8.966759 9.298057 8.979014 2.679879 3.111995 3.870022 0.000000 5.584328 5.504620 6.010761 3.551876 6.003861 7.498404 4.183447 4.067415 4.754597 2.186743 8.028353 8.388887 9.526734 9.726719 2.722827 1.104991 7.924251 3.908841 4.433520 4.212482 3.782913 4.995805 4.893555 2.497218 7.611594 7.985652 8.610491 8.040853 10.006288 10.150868 10.415200 10.310747 3.122020 2.441925 3.729199 1.780862 0.000000 4.681718 4.143294 5.261161 2.883527 4.937118 6.336806 3.545616 2.755410 4.304926 2.224312 6.683693 7.439613 8.228226 8.638041 3.515479 1.103803 6.716607 3.139210 4.216143 2.984469 2.176811 4.892708 4.485140 2.520402 6.327493 6.483261 7.800322 7.215064 8.706165 8.763157 9.317589 9.306445 3.871535 3.729001 4.398133 1.787876 1.779402 0.000000 C13H22O3 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 0 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,9,10,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8,9)(14,15,16)/rA:38OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s1s4;s2s4;s3s4;s4;s6;s6;s11;s12s13;s10;s10;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4180995 0.2865147 0.2732238 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= 9870 NPrTT= 49230 LenC2= 9116 LenP2D= 29962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.40D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -732.934423443248 -733.022844821774 -0.088421378526 -733.264891959014 -0.242047137240 -733.267885676039 -0.002993717025 -733.272027094466 -0.004141418427 -733.272176189858 -0.000149095392 -733.272188310475 -0.000012120616 -733.272059975050 0.000128335425 -733.272060156880 -0.000000181830 -733.272060326460 -0.000000169580 -733.272060403240 -0.000000076780 -733.272060409238 -0.000000005998 -733.272060409442 -0.000000000204 -733.272060409483 -0.000000000041 -733.272060409485 -0.000000000002 -733.272060409 15 7.295889327389e+02 -4.200058907704e+03 1.492319442824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943027. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 1.35D+02 2.87D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 1.65D+01 6.07D-01. 114 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 6.68D-02 3.46D-02. 114 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 2.30D-05 4.34D-04. 56 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 1.29D-09 4.93D-06. 3 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 7.68D-14 2.34D-08. 1 vectors produced by pass 6 Test12= 8.80D-15 1.00D-09 XBig12= 9.25D-17 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 516 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.954 -0.004 129.859 0.523 0.004 118.828 240.259 -0.013 214.348 0.900 0.001 212.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2657.100S 2017-09-21T06:00:09.000+02:00 -18.76563 -18.76414 -18.76411 -10.03569 -9.95135 -9.95025 -9.95023 -9.93651 -9.92869 -9.89863 -9.89861 -9.88993 -9.87436 -9.87430 -9.87044 -9.87042 -0.99878 -0.90595 -0.90535 -0.77868 -0.74211 -0.70460 -0.64462 -0.63779 -0.62252 -0.62036 -0.60945 -0.58511 -0.53314 -0.50789 -0.49005 -0.47460 -0.46224 -0.45565 -0.42794 -0.41965 -0.40903 -0.40802 -0.40318 -0.39577 -0.37164 -0.36388 -0.35956 -0.34977 -0.34699 -0.34524 -0.34335 -0.33966 -0.31616 -0.31207 -0.29873 -0.28871 -0.28603 -0.27840 -0.27719 -0.27203 -0.27039 -0.25983 -0.25442 -0.22142 -0.21949 -0.19368 0.03706 0.05396 0.05665 0.06880 0.08605 0.09781 0.09950 0.09964 0.10504 0.11558 0.11968 0.12132 0.12224 0.12641 0.13443 0.14370 0.14479 0.15115 0.15278 0.15872 0.16095 0.16703 0.16733 0.17970 0.18362 0.18391 0.19653 0.19681 0.20055 0.20931 0.22100 0.22362 0.23839 0.23867 0.24650 0.25854 0.25965 0.27001 0.27918 0.28141 0.28529 0.28797 0.28903 0.29957 0.31117 0.31954 0.32086 0.32794 0.32997 0.33983 0.34714 0.35119 0.35366 0.36965 0.38264 0.38523 0.38923 0.39992 0.40231 0.40937 0.42301 0.43299 0.45761 0.46074 0.47461 0.47626 0.48425 0.49683 0.50006 0.50423 0.51818 0.53023 0.56887 0.60187 0.60758 0.62222 0.64735 0.65626 0.69373 0.72759 0.81158 0.83942 0.85894 0.87509 0.88597 0.91533 0.93108 0.94078 0.94287 0.97086 0.97205 0.98145 0.98415 1.01412 1.02506 1.02994 1.04703 1.04873 1.06963 1.07214 1.08082 1.08865 1.10470 1.12337 1.14035 1.14374 1.15333 1.19062 1.19149 1.19282 1.19764 1.23171 1.24671 1.25896 1.26362 1.27308 1.28018 1.30605 1.33397 1.38282 1.38955 1.52085 1.53214 1.78611 1.82165 2.02932 22.42872 22.51729 22.56728 22.58694 22.59073 22.59454 22.63416 22.63800 22.64927 22.65786 22.66756 22.70785 22.70948 41.57263 41.59493 41.67433 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 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.249504 -0.231632 -0.231741 0.146707 0.212209 -0.093484 -0.321382 -0.319989 -0.320485 -0.095026 -0.475845 -0.473951 -0.424642 -0.427004 -0.737974 -0.737900 0.243053 0.214705 0.214152 0.205150 0.214969 0.215577 0.205244 0.197891 0.224562 0.233426 0.234029 0.223458 0.201282 0.214020 0.213974 0.201171 0.214689 0.221065 0.226797 0.215067 0.221120 0.226240 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 O O O C C C C C C C C C C C C C -0.249504 -0.231632 -0.231741 0.146707 0.212209 0.149569 0.107475 0.100131 0.100336 0.102865 -0.017857 -0.016464 -0.009340 -0.011860 -0.075423 -0.075473 0.00000 1.65743803e+00 -1.45102620e-03 1.58027142e-01 1.78953519e+02 -3.77729889e-03 1.29859433e+02 5.22888273e-01 3.75653219e-03 1.18827901e+02 -125.0926 -44.5805 -31.4836 -12.5485 -4.3895 -0.0008 -0.0006 -0.0003 16.5781 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 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 -125.0172 -44.4513 -27.7962 62.7746 79.4493 91.7180 159.3222 182.5572 209.5244 212.4309 223.2216 256.9872 293.7319 315.4324 330.6360 363.3760 420.1396 427.1537 451.0861 468.5429 508.5035 553.1219 554.6550 562.2856 618.4852 690.5607 717.4263 773.9878 816.2016 828.0886 853.7595 867.3230 870.5224 889.0571 909.8874 921.6535 925.0581 928.6149 929.8330 952.5495 954.9769 963.7289 974.4794 977.9154 981.8776 987.4364 1058.5200 1068.2758 1103.5924 1108.8088 1113.4217 1152.0381 1158.3113 1165.9325 1171.9517 1172.6430 1190.0446 1212.3529 1226.0964 1252.4832 1258.3776 1261.5230 1269.2742 1285.9427 1299.0397 1303.2763 1303.7465 1310.9970 1327.6104 1330.6198 1346.9455 1365.6376 1372.4516 1386.0271 1404.0432 1466.3298 1466.6313 1473.4458 1474.1187 1475.2986 1477.4974 1478.0263 1485.0837 1491.2389 1493.3129 1498.8025 2950.0543 2978.0766 2982.6584 2983.0242 2984.4452 2989.8629 2991.9212 3004.0908 3010.3267 3013.3787 3022.2758 3040.2805 3042.1143 3049.8056 3050.7402 3064.4189 3071.9856 3077.9134 3082.8065 3082.9100 3086.8581 3093.2390 2.7161 1.6009 2.3377 3.4049 3.4396 3.3348 2.7305 2.2031 1.2794 1.1952 2.6299 3.5803 2.8606 2.4783 3.3370 2.6720 3.4165 3.5573 2.6277 4.3926 2.6491 7.4347 7.4894 2.6640 2.6592 5.4332 2.6939 1.5368 1.5920 3.9390 3.4198 5.2665 3.2922 3.0593 1.1925 1.3037 3.1202 5.4630 7.8267 1.4497 2.1080 1.6360 1.8268 1.5140 1.8324 4.0185 1.9438 2.5610 2.2716 2.7695 3.4116 1.5192 1.4377 1.1018 1.4741 1.3543 1.9448 1.5711 1.1897 1.9952 1.9647 1.7536 1.2958 1.2121 1.2949 1.5695 1.3898 1.4423 1.3520 1.2655 1.5099 1.5703 1.5676 1.2015 1.2015 1.0610 1.0768 1.0629 1.0785 1.0864 1.0525 1.0819 1.0649 1.0494 1.1014 1.0834 1.0835 1.0573 1.0582 1.0380 1.0393 1.0597 1.0554 1.0617 1.0805 1.0632 1.0671 1.0997 1.1068 1.1076 1.1063 1.1022 1.0996 1.0984 1.1015 1.1017 1.0985 1.1044 0.0250 0.0019 0.0011 0.0079 0.0128 0.0165 0.0408 0.0433 0.0331 0.0318 0.0772 0.1393 0.1454 0.1453 0.2149 0.2079 0.3553 0.3824 0.3150 0.5682 0.4036 1.3402 1.3575 0.4962 0.5993 1.5265 0.8169 0.5424 0.6249 1.5914 1.4687 2.3342 1.4699 1.4247 0.5817 0.6525 1.5731 2.7756 3.9869 0.7750 1.1327 0.8953 1.0221 0.8531 1.0409 2.3085 1.2832 1.7220 1.6301 2.0062 2.4919 1.1880 1.1365 0.8825 1.1929 1.0972 1.6227 1.3606 1.0537 1.8441 1.8330 1.6443 1.2300 1.1809 1.2875 1.5707 1.3918 1.4605 1.4040 1.3202 1.6139 1.7255 1.7397 1.3599 1.3955 1.3441 1.3647 1.3596 1.3808 1.3931 1.3537 1.3925 1.3838 1.3750 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