Gaussian 09 GINC-KIMIK2103 CBGUSER 000146670 EM64L-G09RevD.01 20-Jul-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 308.2002999999998 0 1 AuxInfo=1/0/N:11,13,24,21,23,18,20,14,15,22,6,10,9,16,12,17,19,7,8,2,5,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:44OOOOOCCCC3C3CC3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s7;s6;s1s9;s8;s9;s12;s5s10;s3s14;s10;s4s15s17;s16;s18;s3s4;s20s21;s5;s6;s7;s11;s11;s11;s13;s13;s13;s14;s15;s2;s18;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32412.inp" -scrdir="/scratch/" chk=000146670.chk nprocshared=8 mem=21GB #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 000146670 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 18 18 20 20 21 21 22 22 23 24 24 24 8 12 8 35 17 22 19 22 16 24 7 8 11 25 9 10 26 13 12 14 16 18 27 28 29 15 30 31 32 17 33 19 34 20 19 21 36 23 37 23 38 39 40 41 42 43 44 1.4357 1.3686 1.4376 0.9717 1.3609 1.4422 1.3605 1.4422 1.3625 1.4261 1.5527 1.5474 1.5381 1.0996 1.5205 1.5267 1.0982 1.5355 1.4108 1.4087 1.3905 1.3907 1.0945 1.0947 1.0948 1.4011 1.0968 1.0937 1.0946 1.3802 1.0853 1.3775 1.0851 1.3948 1.3724 1.3949 1.0863 1.3949 1.0845 1.3949 1.0861 1.0961 1.096 1.0862 1.0954 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 8 8 17 19 16 7 7 7 8 8 11 6 6 6 9 9 10 1 1 1 2 2 6 7 7 12 7 7 16 6 6 6 27 27 28 1 1 9 8 8 8 30 30 31 9 9 17 12 12 19 5 5 10 3 3 14 10 10 21 4 4 15 16 16 23 18 18 23 3 3 3 4 4 39 20 20 21 5 5 5 42 42 43 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 12 35 22 22 24 8 11 25 11 25 25 9 10 26 10 26 26 2 6 13 6 13 13 12 14 14 16 18 18 27 28 29 28 29 29 9 15 15 30 31 32 31 32 32 17 33 33 19 34 34 10 20 20 14 19 19 21 36 36 15 17 17 23 37 37 23 38 38 4 39 40 39 40 40 21 41 41 42 43 44 43 44 44 116.4465 108.2731 100.9684 100.968 117.0181 111.2291 111.2554 109.4946 112.5782 105.774 106.1991 111.3899 110.8848 107.0372 113.0635 104.6449 109.4474 107.3424 110.4559 109.7771 106.6621 107.456 114.7996 120.7616 120.3127 118.897 120.4236 118.9552 120.6211 111.4392 111.5664 111.0163 108.0839 106.9183 107.6069 123.5572 115.2394 121.2026 110.0505 112.6624 111.6198 106.5085 106.7917 108.916 118.632 121.4054 119.9613 117.9245 121.1485 120.9177 121.0484 119.2594 119.6922 125.915 112.3759 121.709 119.6903 121.579 118.7275 126.043 112.4064 121.5476 119.996 124.1392 115.8647 119.9922 120.0183 119.9893 113.2789 108.6916 108.6736 108.6977 108.6739 108.7387 120.008 120.0687 119.9233 111.6372 111.6407 107.0821 112.4376 106.8313 106.8214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 35 35 35 22 22 17 17 17 22 22 19 19 19 24 24 16 16 16 8 8 8 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 7 8 8 8 25 25 25 6 6 10 10 26 26 6 6 9 9 26 26 1 1 1 2 2 2 6 6 6 7 7 14 14 7 7 12 12 7 7 18 18 7 7 16 16 1 1 9 9 9 9 33 33 12 12 34 34 5 5 10 10 3 3 14 14 10 10 36 36 16 16 37 37 18 18 38 38 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 8 8 8 12 12 8 8 8 17 17 22 22 22 19 19 22 22 22 16 16 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 2 6 13 9 15 1 6 13 14 19 4 39 40 15 17 3 39 40 10 20 42 43 44 9 10 26 9 10 26 9 10 26 1 2 13 1 2 13 1 2 13 27 28 29 27 28 29 27 28 29 12 14 12 14 12 14 16 18 16 18 16 18 30 31 32 30 31 32 30 31 32 1 15 1 15 17 33 17 33 5 20 5 20 21 36 21 36 19 34 19 34 3 19 3 19 4 17 4 17 23 37 23 37 4 15 4 15 23 38 23 38 21 41 21 41 20 41 20 41 165.4372 49.5194 -78.0599 -20.0086 160.2957 82.5923 -159.0066 -35.428 -179.5474 0.3495 -0.5112 120.4175 -121.3971 -179.6055 -0.2328 0.468 -120.4573 121.3537 179.9967 -0.0017 63.3998 -63.4077 -179.9989 37.6404 164.4939 -76.1896 164.0152 -69.1313 50.1853 -78.9038 47.9497 167.2662 -58.705 -175.0468 66.0573 175.6525 59.3107 -59.5852 60.095 -56.2467 -175.1427 -177.9227 -57.0056 63.0133 -52.2944 68.6227 -171.3585 63.0069 -176.076 -56.0572 -9.0306 172.9389 -134.6852 47.2843 106.284 -71.7465 117.5935 -62.4049 -116.4811 63.5205 -0.2652 179.7365 -52.3131 66.3847 -170.7018 64.1183 -177.184 -54.2705 -177.4312 -58.7335 64.18 -1.3718 178.3064 176.6862 -3.6356 -179.1264 0.4659 2.8067 -177.601 0.017 -179.9846 -179.9847 0.0137 179.9839 -0.6723 -0.0144 179.3294 -178.0834 0.8186 2.2131 -178.8849 179.2154 -0.6725 -0.3829 179.7291 179.3266 0.0072 0.4219 -178.8975 179.9988 0.0024 0.0004 -179.996 -0.0805 179.3242 179.8214 -0.7739 0.001 179.8478 -179.3615 0.4853 -0.0137 -179.9597 179.983 0.037 0.013 179.9591 -179.8338 0.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14977 LenP2D= 47530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.22D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00281 0.00326 0.00403 0.00588 0.00926 0.01144 0.01352 0.01369 0.01470 0.01749 0.02018 0.02156 0.02156 0.02157 0.02158 0.02159 0.02168 0.02179 0.02183 0.02187 0.02192 0.02208 0.02210 0.02242 0.02351 0.02364 0.03196 0.03609 0.04485 0.04609 0.05361 0.05446 0.05482 0.05598 0.05611 0.05675 0.06214 0.06855 0.07476 0.09388 0.09848 0.10040 0.10701 0.11688 0.11948 0.12454 0.14721 0.15565 0.15695 0.15922 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16019 0.16049 0.16081 0.16178 0.17408 0.18070 0.19396 0.22012 0.22396 0.22928 0.23200 0.23838 0.24385 0.24464 0.24985 0.24996 0.25118 0.25462 0.27383 0.27558 0.28245 0.28718 0.29276 0.29810 0.30487 0.33707 0.33750 0.34056 0.34111 0.34135 0.34156 0.34202 0.34237 0.34269 0.34275 0.34300 0.34313 0.34543 0.34963 0.35237 0.35263 0.35320 0.35376 0.35775 0.36265 0.36993 0.38421 0.39185 0.40023 0.41461 0.42046 0.42797 0.43320 0.44543 0.45461 0.46485 0.46874 0.47062 0.47911 0.48348 0.49426 0.49747 0.51938 0.53297 0.54438 0.55477 RFO step: Lambda=-4.50856318D-07. 1 2 3 0.00198621 0.00000274 0.00000000 0.00000204 0.00000039 0.00000039 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 R44 R45 R46 R47 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 A82 A83 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 2.84429 2.66410 2.72546 1.87401 2.69079 2.80491 2.67804 2.81473 2.66469 2.76523 2.95451 2.91781 2.91481 2.09461 2.90044 2.89367 2.09301 2.90570 2.68686 2.69710 2.69294 2.67189 2.08334 2.08941 2.08589 2.69078 2.08820 2.08474 2.08416 2.63029 2.06580 2.62988 2.06261 2.67735 2.66570 2.66979 2.07231 2.66984 2.06762 2.66751 2.06908 2.08724 2.08627 2.07076 2.09263 2.09275 2.07898 2.03742 1.89445 1.84022 1.83995 2.05681 1.92462 1.95819 1.89581 1.95530 1.82876 1.89552 1.94164 1.92344 1.87530 1.96611 1.89178 1.86123 1.81922 1.91004 1.87559 1.86421 1.94870 2.03421 2.11074 2.09942 2.07271 2.11167 2.11350 2.05780 1.92558 1.94661 1.92068 1.90057 1.89345 1.87550 2.14133 2.00272 2.13902 1.91186 1.94623 1.92546 1.88132 1.89633 1.90147 2.06796 2.09944 2.11554 2.03653 2.10092 2.14571 2.01986 2.15113 2.11220 2.23254 1.92652 2.12412 2.12494 2.06687 2.09124 2.22579 1.93164 2.12573 2.08859 2.11035 2.08424 2.08440 2.09786 2.10092 1.88616 1.90499 1.90479 1.89886 1.89886 1.96849 2.09842 2.08470 2.10006 1.94384 1.94399 1.83496 1.91195 1.91377 1.91388 2.80118 0.81239 -1.41186 -0.29008 2.86757 0.93802 2.95917 -1.08148 -3.12390 0.01531 -0.02228 2.04013 -2.08458 3.13769 -0.01185 0.02104 -2.04529 2.08713 3.12105 -0.02045 1.08025 -1.05990 -3.13153 0.80057 2.99425 -1.26751 2.99326 -1.09625 0.92518 -1.19427 0.99942 3.02084 -1.06848 -3.02799 1.06338 3.02038 1.06087 -1.13094 0.96853 -0.99098 3.10039 -3.06809 -0.95347 1.12632 -0.89226 1.22236 -2.98104 1.11926 -3.04930 -0.96951 -0.28573 2.88298 -2.45550 0.71321 1.77242 -1.34207 1.88800 -1.23022 -2.21544 0.94953 -0.14224 3.02273 -0.98122 1.09983 -3.06793 1.00351 3.08456 -1.08320 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0.00399 0.00363 -0.00057 -0.00069 0.00077 0.00112 0.00097 0.00031 0.00009 0.00013 0.00059 0.00037 0.00041 0.00048 0.00026 0.00031 0.00060 0.00059 0.00162 0.00061 0.00060 0.00163 0.00052 0.00051 0.00155 -0.00024 -0.00029 -0.00037 -0.00014 -0.00018 -0.00027 -0.00013 -0.00017 -0.00026 -0.00086 -0.00105 -0.00085 -0.00104 -0.00067 -0.00086 0.00140 0.00112 0.00131 0.00104 0.00123 0.00096 0.00236 0.00239 0.00223 0.00221 0.00224 0.00208 0.00131 0.00134 0.00118 0.00000 -0.00015 0.00019 0.00004 0.00018 0.00006 0.00000 -0.00012 -0.00034 -0.00022 -0.00007 0.00005 0.00031 0.00028 0.00004 0.00002 -0.00023 -0.00014 -0.00009 0.00000 0.00060 0.00001 0.00073 0.00013 -0.00042 0.00010 -0.00051 0.00001 0.00005 -0.00006 -0.00008 -0.00019 -0.00012 -0.00056 0.00038 -0.00007 -0.00008 -0.00006 -0.00006 -0.00004 0.00003 0.00003 0.00014 0.00014 0.00005 0.00005 0.00003 0.00002 2.84256 2.66453 2.72641 1.87412 2.69107 2.80508 2.67837 2.81490 2.66484 2.76529 2.95424 2.91805 2.91480 2.09458 2.90043 2.89378 2.09297 2.90578 2.68669 2.69717 2.69312 2.67189 2.08331 2.08941 2.08590 2.69075 2.08813 2.08475 2.08410 2.63022 2.06577 2.62983 2.06256 2.67736 2.66582 2.66973 2.07237 2.66978 2.06760 2.66748 2.06906 2.08727 2.08612 2.07076 2.09269 2.09281 2.07889 2.03787 1.89397 1.84018 1.83989 2.05701 1.92462 1.95800 1.89581 1.95562 1.82861 1.89552 1.94163 1.92358 1.87542 1.96587 1.89187 1.86116 1.81918 1.91052 1.87599 1.86388 1.94806 2.03434 2.11054 2.09969 2.07265 2.11176 2.11361 2.05759 1.92563 1.94648 1.92069 1.90057 1.89352 1.87550 2.14130 2.00248 2.13928 1.91174 1.94614 1.92531 1.88145 1.89657 1.90147 2.06790 2.09933 2.11572 2.03628 2.10104 2.14585 2.01972 2.15120 2.11227 2.23256 1.92651 2.12412 2.12508 2.06675 2.09121 2.22568 1.93164 2.12584 2.08861 2.10997 2.08460 2.08441 2.09783 2.10093 1.88617 1.90491 1.90462 1.89876 1.89880 1.96886 2.09839 2.08468 2.10011 1.94391 1.94402 1.83494 1.91162 1.91391 1.91401 2.79961 0.81101 -1.41400 -0.28897 2.86881 0.93498 2.95651 -1.08467 -3.12190 0.01784 -0.02620 2.03605 -2.08835 3.13583 -0.01420 0.02489 -2.04130 2.09076 3.12048 -0.02113 1.08101 -1.05878 -3.13057 0.80088 2.99434 -1.26738 2.99385 -1.09587 0.92559 -1.19378 0.99968 3.02114 -1.06788 -3.02740 1.06500 3.02099 1.06147 -1.12931 0.96905 -0.99047 3.10194 -3.06833 -0.95376 1.12595 -0.89240 1.22217 -2.98131 1.11913 -3.04948 -0.96977 -0.28659 2.88193 -2.45635 0.71217 1.77175 -1.34292 1.88940 -1.22909 -2.21412 0.95057 -0.14100 3.02369 -0.97886 1.10222 -3.06570 1.00572 3.08680 -1.08112 -3.12971 -1.04862 1.06664 0.01682 3.14097 3.13190 -0.02714 3.13433 -0.03044 0.01908 3.13750 0.02252 -3.11905 -3.14145 0.00016 3.11518 -0.04405 -0.00401 3.11995 3.14054 -0.00691 0.01511 -3.13233 3.13916 -0.00040 0.02096 -3.11859 3.13683 0.00451 0.00125 -3.13107 -3.13732 0.00313 0.00425 -3.13849 -0.00233 3.13139 3.13755 -0.01191 0.00339 3.14063 -3.12032 0.01691 -0.00490 3.14057 3.13782 0.00011 0.00116 3.13883 -3.13607 0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000030 0.009511 0.001986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.826301e-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 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 18 18 20 20 21 21 22 22 23 24 24 24 8 12 8 35 17 22 19 22 16 24 7 8 11 25 9 10 26 13 12 14 16 18 27 28 29 15 30 31 32 17 33 19 34 20 19 21 36 23 37 23 38 39 40 41 42 43 44 1.5051 1.4098 1.4423 0.9917 1.4239 1.4843 1.4172 1.4895 1.4101 1.4633 1.5635 1.544 1.5424 1.1084 1.5348 1.5313 1.1076 1.5376 1.4218 1.4272 1.425 1.4139 1.1025 1.1057 1.1038 1.4239 1.105 1.1032 1.1029 1.3919 1.0932 1.3917 1.0915 1.4168 1.4106 1.4128 1.0966 1.4128 1.0941 1.4116 1.0949 1.1045 1.104 1.0958 1.1074 1.1074 1.1001 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 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 A82 A83 8 8 17 19 16 7 7 7 8 8 11 6 6 6 9 9 10 1 1 1 2 2 6 7 7 12 7 7 16 6 6 6 27 27 28 1 1 9 8 8 8 30 30 31 9 9 17 12 12 19 5 5 10 3 3 14 10 10 21 4 4 15 16 16 23 18 18 23 3 3 3 4 4 39 20 20 21 5 5 5 42 42 43 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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120.3736 108.0689 109.1478 109.1362 108.7964 108.7967 112.7859 120.2307 119.4443 120.3246 111.374 111.3826 105.1357 109.5468 109.6507 109.6574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 8 8 35 35 35 22 22 17 17 17 22 22 19 19 19 24 24 16 16 16 8 8 8 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 7 8 8 8 25 25 25 6 6 10 10 26 26 6 6 9 9 26 26 1 1 1 2 2 2 6 6 6 7 7 14 14 7 7 12 12 7 7 18 18 7 7 16 16 1 1 9 9 9 9 33 33 12 12 34 34 5 5 10 10 3 3 14 14 10 10 36 36 16 16 37 37 18 18 38 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 8 8 8 12 12 8 8 8 17 17 22 22 22 19 19 22 22 22 16 16 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 2 6 13 9 15 1 6 13 14 19 4 39 40 15 17 3 39 40 10 20 42 43 44 9 10 26 9 10 26 9 10 26 1 2 13 1 2 13 1 2 13 27 28 29 27 28 29 27 28 29 12 14 12 14 12 14 16 18 16 18 16 18 30 31 32 30 31 32 30 31 32 1 15 1 15 17 33 17 33 5 20 5 20 21 36 21 36 19 34 19 34 3 19 3 19 4 17 4 17 23 37 23 37 4 15 4 15 23 38 23 38 21 41 21 41 20 41 20 160.4958 46.5467 -80.8937 -16.6202 164.2997 53.7447 169.5479 -61.9644 -178.9863 0.877 -1.2767 116.8907 -119.4379 179.7765 -0.6792 1.2054 -117.1864 119.5836 178.823 -1.1715 61.8935 -60.728 -179.4235 45.8692 171.5579 -72.6231 171.501 -62.8103 53.0087 -68.4264 57.2623 173.0813 -61.2196 -173.491 60.9271 173.0549 60.7835 -64.7984 55.4926 -56.7788 177.6393 -175.7887 -54.63 64.5332 -51.1229 70.0359 -170.8009 64.129 -174.7123 -55.5491 -16.3709 165.1824 -140.6895 40.8637 101.5521 -76.8947 108.1744 -70.4862 -126.9351 54.4042 -8.1496 173.1898 -56.2197 63.0157 -175.7795 57.4969 176.7323 -62.0629 -179.394 -60.1586 61.0462 0.964 179.9729 179.434 -1.5571 179.5736 -1.7472 1.0934 179.7725 1.3098 -178.6956 -179.988 0.0066 178.4689 -2.5403 -0.2319 178.7589 179.9525 -0.3878 0.871 -179.4693 179.826 -0.0233 1.1595 -178.6898 179.751 0.2526 0.1008 -179.3976 -179.758 0.1827 0.2478 -179.8115 -0.1268 179.448 179.7464 -0.6789 0.1993 179.9483 -178.7778 0.9713 -0.2825 179.9397 179.7759 -0.0019 0.0634 179.8392 -179.6851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2002999999998 AuxInfo=1/0/N:11,13,24,21,23,18,20,14,15,22,6,10,9,16,12,17,19,7,8,2,5,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:44OOOOOCCCC3C3CC3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s7;s6;s1s9;s8;s9;s12;s5s10;s3s14;s10;s4s15s17;s16;s18;s3s4;s20s21;s5;s6;s7;s11;s11;s11;s13;s13;s13;s14;s15;s2;s18;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314844 0.000000 5.466230 7.635128 0.000000 4.776901 7.090247 2.409101 0.000000 5.761974 6.212404 6.086818 7.585049 0.000000 2.451298 2.395185 6.221007 6.417268 3.952129 0.000000 2.949819 3.784614 4.980428 5.648854 2.870188 1.552737 0.000000 1.435745 1.437586 6.320229 6.002733 5.117510 1.547439 2.558443 0.000000 2.449102 4.168389 3.689371 4.129353 3.926926 2.538700 1.520490 2.822573 0.000000 4.229749 4.906489 5.298808 6.370184 2.396695 2.536120 1.526685 3.891219 2.541930 0.000000 3.821641 2.901830 7.504847 7.881769 3.835334 1.538108 2.551155 2.566712 3.881082 3.111190 0.000000 1.368648 3.572041 4.105094 3.674089 5.232533 2.825746 2.548808 2.384295 1.410771 3.728800 4.307883 0.000000 2.431277 2.397671 6.563528 6.311076 5.176770 2.597249 3.159670 1.535521 3.387660 4.630809 3.113746 3.071699 0.000000 3.706994 5.570712 2.441448 3.572201 4.037797 3.858315 2.541345 4.208920 1.408696 3.023384 5.077035 2.428047 4.574038 0.000000 2.339149 4.651591 3.568557 2.440095 6.343585 4.218279 3.842755 3.621442 2.449775 4.878600 5.705838 1.401098 4.128147 2.818637 0.000000 5.451818 5.979829 5.840721 7.280426 1.362515 3.592519 2.532617 4.957480 3.588803 1.390479 3.700819 4.901786 5.413129 3.742929 6.010822 0.000000 4.118454 6.274774 1.360907 2.271148 5.375514 4.928475 3.797604 4.969091 2.398492 4.335112 6.268168 2.752560 5.294444 1.380213 2.399862 5.087518 0.000000 4.500216 5.205153 5.562490 6.470373 3.665703 3.087299 2.514032 4.404016 3.120101 1.390651 3.807972 4.047073 5.468398 3.557153 5.051309 2.416031 4.646200 0.000000 3.597448 5.899638 2.271046 1.360542 6.369222 5.070205 4.297927 4.739764 2.777481 5.091194 6.526722 2.380814 5.116524 2.404119 1.377504 6.053820 1.372426 5.274299 0.000000 6.636693 7.113280 6.563604 8.175817 2.379042 4.748807 3.813112 6.195859 4.758712 2.408416 4.753373 6.061105 6.765684 4.738020 7.092565 1.394848 5.987026 2.789784 7.027667 0.000000 5.880100 6.475667 6.317329 7.463607 4.152289 4.379121 3.800849 5.762620 4.416024 2.408577 4.837308 5.393385 6.810034 4.592725 6.300040 2.789851 5.616871 1.394890 6.368512 2.416120 0.000000 5.752602 8.042504 1.442197 1.442171 7.401037 6.993892 5.951627 6.829191 4.506526 6.435604 8.384740 4.486068 7.077245 3.520941 3.518410 7.131396 2.163071 6.580434 2.162767 7.891727 7.397640 0.000000 6.816983 7.327002 6.780769 8.258010 3.654018 5.068059 4.307578 6.534747 5.094679 2.780974 5.238777 6.266331 7.369556 5.098098 7.216949 2.415943 6.219155 2.415921 7.165386 1.394898 1.394884 8.013377 0.000000 7.179194 7.538790 7.018221 8.741617 1.426138 5.320915 4.296165 6.491059 5.297925 3.674189 4.992746 6.626383 6.435441 5.226816 7.684898 2.378180 6.497595 4.792533 7.595572 2.692654 4.956198 8.397998 4.087059 0.000000 2.650221 2.549135 6.465456 6.553071 4.572862 1.099594 2.181665 2.128095 2.938670 2.683173 2.125687 3.081466 3.493482 4.207110 4.367808 3.903334 5.186279 2.697419 5.249147 4.837598 3.929695 7.173510 4.848134 5.917413 0.000000 3.496415 4.169438 5.200930 6.019278 2.374231 2.148566 1.098223 2.896285 2.088623 2.157151 2.673014 3.109653 2.938603 2.845040 4.335539 2.601596 4.109484 3.414000 4.703146 3.993846 4.564925 6.234016 4.794282 3.743060 3.053595 0.000000 4.095556 2.536042 8.379695 8.527496 4.902873 2.189633 3.512010 2.776956 4.699286 4.097642 1.094540 4.866899 3.369640 5.985873 6.225326 4.742017 7.095256 4.590834 7.195228 5.704624 5.579615 9.159325 6.071540 6.000087 2.493220 3.689199 0.000000 4.224029 3.412099 7.589061 8.075304 3.537065 2.191361 2.791617 2.905506 4.103459 3.500201 1.094726 4.615039 2.881360 5.192337 5.985798 3.801548 6.401923 4.481720 6.732452 4.956009 5.495152 8.513429 5.694995 4.587512 3.057245 2.457468 1.772095 0.000000 4.620992 3.840112 7.765607 8.378360 3.506648 2.184558 2.831025 3.514042 4.290861 2.810681 1.094834 4.936777 4.154140 5.333332 6.327499 3.184553 6.607317 3.396395 7.021242 4.005212 4.175664 8.754127 4.437082 4.530249 2.441479 3.035738 1.759014 1.766965 0.000000 2.632900 2.682777 6.890610 6.287664 6.215768 3.533153 4.114971 2.171521 4.049251 5.616509 4.118952 3.399480 1.096765 5.167009 4.160181 6.455213 5.650047 6.369315 5.233990 7.810842 7.740048 7.199371 8.374188 7.464254 4.290975 3.940985 4.209502 3.918296 5.183926 0.000000 2.778175 3.371514 5.817624 5.818270 4.605882 2.882928 2.867655 2.201814 2.942915 4.351318 3.486431 2.909441 1.093651 3.902524 3.891881 4.992041 4.633918 5.348810 4.634168 6.382060 6.664891 6.421910 7.104907 5.825615 3.875041 2.393686 4.017705 3.084320 4.397782 1.755177 0.000000 3.384241 2.627449 7.486130 7.378819 5.205065 2.908732 3.634730 2.189629 4.212432 4.966170 2.845610 4.082863 1.094584 5.390420 5.205848 5.572472 6.238976 5.882438 6.165650 6.894752 7.147656 8.087717 7.586448 6.345728 3.844468 3.257289 2.944711 2.381031 3.900213 1.759159 1.780544 0.000000 4.616642 6.260049 2.725318 4.410652 3.391027 4.272801 2.768732 4.893278 2.180704 2.815584 5.266521 3.423975 5.180714 1.085253 3.903485 3.150389 2.139835 3.486154 3.380997 4.022296 4.290421 4.052783 4.518888 4.417522 4.656878 2.892202 6.271618 5.300344 5.345971 5.891836 4.430201 5.855741 0.000000 2.564746 4.728927 4.418124 2.740813 7.330917 4.821150 4.718269 3.956237 3.437006 5.810817 6.286492 2.171037 4.451898 3.903665 1.085121 6.997157 3.383898 5.900645 2.147332 8.084871 7.157008 4.065897 8.154502 8.692368 4.895449 5.214637 6.652541 6.600984 6.990934 4.236541 4.399916 5.534730 4.988367 0.000000 2.667118 0.971742 8.036775 7.300569 6.874733 3.222089 4.495175 1.971538 4.734533 5.736282 3.642934 3.978023 2.376358 6.099373 4.894783 6.768748 6.689721 6.112304 6.190502 7.959364 7.409191 8.335848 8.239518 8.180986 3.495367 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1.095797 4.930939 5.993881 5.892828 6.951879 6.499547 5.209642 9.504891 8.184367 8.519277 5.340408 9.381859 9.341061 4.344309 2.488905 2.518479 9.104836 9.771157 0.000000 7.635049 7.512301 8.456100 9.963451 2.132752 5.465005 4.822480 6.648315 6.113394 4.120132 4.737612 7.342420 6.588759 6.350390 8.579927 2.790130 7.701613 5.128270 8.697734 2.859701 5.179896 9.849464 4.207803 1.107370 6.097226 4.300977 5.621276 4.223043 4.199175 7.660806 6.226892 6.164779 5.668629 9.506164 8.375946 6.137139 2.339337 6.207726 10.464984 10.316842 4.718168 0.000000 7.703489 8.108344 7.343790 9.120151 2.132910 5.899953 4.814705 6.997899 5.756925 4.103357 5.617417 7.101097 6.858977 5.600394 8.146507 2.782058 6.831968 5.109938 7.991254 2.859138 5.167338 8.784184 4.203630 1.107437 6.543702 4.242448 6.644318 5.123858 5.209145 7.890760 6.232033 6.665639 4.743196 9.156504 8.901048 6.109799 2.351489 6.193728 9.401052 9.146470 4.718275 1.809226 0.000000 7.268846 7.375406 7.918033 9.356890 2.047494 5.479417 4.663502 6.339664 5.756548 4.447804 4.967454 6.916432 5.899917 5.937459 8.061979 3.336865 7.191967 5.720940 8.145122 3.945961 6.109183 9.253005 5.353943 1.100148 6.338036 3.808202 5.891945 4.181902 4.815392 6.883288 5.343649 5.497854 5.333240 8.967624 8.105881 6.608376 3.642775 7.195563 10.010804 9.558068 6.028551 1.804430 1.804559 0.000000 0.2932159 0.1880435 0.1373070 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= 274 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14923 LenP2D= 47167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.72D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 272 273 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1110.27120794896 -1110.38524083870 -0.114032889738 -1110.62761062580 -0.242369787093 -1110.64302094715 -0.015410321354 -1110.65774344662 -0.014722499472 -1110.65968911622 -0.001945669605 -1110.65978821163 -0.000099095401 -1110.65980021966 -0.000012008029 -1110.65997352802 -0.000173308366 -1110.65997368869 -0.000000160667 -1110.65997391654 -0.000000227848 -1110.65997408993 -0.000000173392 -1110.65997411715 -0.000000027219 -1110.65997411785 -0.000000000698 -1110.65997411797 -0.000000000128 -1110.65997411800 -0.000000000024 -1110.65997412 16 1.107142514104e+03 -6.864888135181e+03 2.511803612193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189108. IVT= 257758 IEndB= 257758 NGot= 2818572288 MDV= 2044477061 LenX= 2044477061 LenY= 2044398220 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.76834839e-01 4.66624931e-01 1.15257780e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011873575 -0.019765898 -0.015114232 -0.008876710 0.007670462 -0.015008547 0.006881826 0.025224532 0.006334958 0.022847228 0.005364308 -0.003031843 0.019532875 -0.021061563 0.023591144 -0.005224765 -0.002611083 -0.000182317 0.003602059 -0.005901416 0.003187413 -0.028805727 -0.012994746 0.015668708 -0.006153574 -0.002073479 -0.002387883 0.027399346 -0.024907923 0.012788829 0.001119778 -0.001835992 0.000187834 0.003593805 0.019458330 0.002609122 0.003119865 0.003171824 0.004973314 -0.004793689 0.001091453 0.000489836 0.010540332 -0.006792388 -0.003293993 -0.016681319 0.016127994 -0.010872188 -0.048737447 -0.016414744 0.005573242 -0.003166503 0.004814412 -0.008947577 -0.014337083 -0.045515845 -0.011105183 -0.013821516 0.014135129 -0.012466432 0.000070215 0.002840254 -0.015319130 0.049503732 0.053548393 0.004932984 -0.003275482 0.003704857 -0.005320263 -0.005259506 0.000380858 0.020664466 0.004150971 0.001047329 -0.005730217 -0.008158291 0.000745907 0.005737315 0.001798651 -0.005226643 -0.002520461 -0.000716501 0.000577086 0.007398407 -0.003448847 0.005678266 -0.001733639 0.007056745 -0.002889908 -0.001630940 -0.000055044 0.005741904 0.003375327 -0.006390168 -0.000232130 0.000310803 -0.005528450 0.002881583 0.000420036 0.001985391 -0.004711845 -0.001417364 0.010966433 -0.013315646 0.003764019 0.005905251 -0.004198895 -0.000044575 -0.001849216 0.000268180 0.006839859 0.000175027 0.001145918 -0.006470959 0.000692311 0.003754813 -0.006410976 0.003517465 0.000169148 0.006557416 -0.004399403 0.004260618 -0.002075039 -0.007534326 0.002565956 -0.004632251 -0.002857993 0.008028822 -0.003600843 0.003738684 -0.003948192 0.003911820 0.053548393 0.012661843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.69366862510 -1110.69369303067 -0.000024405575 -1110.69369058345 0.000002447223 -1110.69369372822 -0.000003144766 -1110.69369377614 -0.000000047923 -1110.69369378952 -0.000000013381 -1110.69369379057 -0.000000001051 -1110.69369379058 -0.000000000008 -1110.69369379062 -0.000000000040 -1110.69369379 9 1.105401285749e+03 -6.802973759497e+03 2.482122415361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189108. IVT= 257758 IEndB= 257758 NGot= 2818572288 MDV= 2044477061 LenX= 2044477061 LenY= 2044398220 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804967 -18.801813 -18.796186 -18.779003 -18.767989 -10.011989 -10.010241 -9.965096 -9.964257 -9.959217 -9.957796 -9.955705 -9.913244 -9.912637 -9.911221 -9.908246 -9.907662 -9.906866 -9.905922 -9.905318 -9.902757 -9.900254 -9.892351 -9.874504 -1.020068 -0.978636 -0.970882 -0.937078 -0.923855 -0.787021 -0.776321 -0.745499 -0.703088 -0.687231 -0.680863 -0.676826 -0.658182 -0.637371 -0.624933 -0.601636 -0.582912 -0.561327 -0.553271 -0.542246 -0.529038 -0.502053 -0.491393 -0.478584 -0.458331 -0.454717 -0.449208 -0.444421 -0.430087 -0.419753 -0.416614 -0.412387 -0.398719 -0.397634 -0.392681 -0.390350 -0.378212 -0.377436 -0.368969 -0.361757 -0.352618 -0.348371 -0.341733 -0.333774 -0.329339 -0.323920 -0.314957 -0.313190 -0.310473 -0.309741 -0.306097 -0.302472 -0.294954 -0.285672 -0.278733 -0.275487 -0.264158 -0.238470 -0.236616 -0.219960 -0.203808 -0.194140 -0.165276 -0.041210 -0.032473 -0.026603 -0.010869 0.031029 0.036000 0.049262 0.056902 0.067998 0.080688 0.083080 0.094266 0.097137 0.099206 0.104962 0.107826 0.112615 0.118231 0.123111 0.127554 0.138729 0.140742 0.144875 0.149235 0.152416 0.154706 0.162799 0.165214 0.168700 0.171859 0.182344 0.182676 0.186302 0.188349 0.198042 0.202535 0.204118 0.215765 0.220504 0.225472 0.230390 0.235818 0.239515 0.240514 0.244503 0.250174 0.253928 0.259150 0.267249 0.273907 0.277896 0.289241 0.290786 0.294812 0.299075 0.311139 0.312784 0.316875 0.321655 0.332996 0.339704 0.345879 0.347668 0.358285 0.362157 0.365260 0.371259 0.378926 0.386606 0.388501 0.396192 0.399346 0.405842 0.409929 0.416546 0.417813 0.430275 0.434272 0.435699 0.445250 0.447234 0.454820 0.461990 0.463680 0.471484 0.485059 0.493517 0.503786 0.513985 0.516549 0.530331 0.535712 0.545477 0.562052 0.580797 0.583462 0.589706 0.606431 0.612569 0.614657 0.624707 0.629032 0.636106 0.660419 0.674577 0.682983 0.709368 0.728474 0.742274 0.757125 0.769889 0.780486 0.790742 0.795475 0.819924 0.822075 0.830536 0.839281 0.846861 0.854606 0.866980 0.883289 0.893978 0.917560 0.925037 0.933020 0.938512 0.952451 0.956989 0.986087 0.988853 0.992693 1.009782 1.026831 1.033394 1.047555 1.048538 1.064329 1.069234 1.074952 1.083377 1.093415 1.107361 1.113080 1.134870 1.140739 1.160081 1.165541 1.182720 1.189589 1.209678 1.217657 1.230385 1.244286 1.266498 1.284782 1.313167 1.322085 1.356452 1.383623 1.406464 1.453660 1.490561 1.599548 1.728509 1.771804 1.783827 1.808364 1.866072 22.286102 22.381817 22.461483 22.496669 22.510608 22.543356 22.567858 22.582617 22.587914 22.619723 22.639877 22.673515 22.678072 22.690853 22.712493 22.723512 22.755606 22.789665 22.800201 41.532129 41.549270 41.558013 41.566928 41.607237 29.116420 29.116479 29.116393 29.115360 29.116807 15.959749 15.962070 15.955370 15.953831 15.955506 15.953493 15.958272 15.953894 15.955879 15.954299 15.955550 15.954494 15.956814 15.953681 15.953616 15.954165 15.955581 15.954806 15.956096 2.307879 2.384916 2.532822 2.814295 2.655372 1.555124 1.583432 1.490486 1.695797 1.688959 1.698739 1.678917 1.531493 1.621531 1.644087 1.713549 1.616176 1.641806 1.729088 1.508486 1.600767 1.795239 1.611487 1.392119 1.421030 1.189154 1.448019 1.519997 1.420973 1.339573 1.223942 1.594564 1.391030 1.379425 1.346754 1.470502 1.224336 1.411771 1.364773 1.341685 1.245525 1.195515 1.174105 1.208722 1.492351 1.560422 1.786449 1.690989 2.477492 1.651531 1.926238 1.740933 1.541880 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60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13236 0.85929 0.94416 0.91563 1.10937 1.03902 1.27490 0.30116 0.24834 0.44935 1.13233 0.85942 0.94551 0.91273 1.15628 1.02156 1.27106 0.38507 0.26329 0.47597 1.13241 0.85926 0.95258 0.91191 0.98146 1.09757 1.32727 0.19593 0.34564 0.46869 1.13241 0.85925 0.95352 0.90997 1.10251 0.97916 1.32415 0.34359 0.19425 0.46982 1.13231 0.85938 0.94179 0.90702 1.17203 1.25032 1.01035 0.35468 0.43931 0.21877 1.17431 0.81402 0.72124 0.60194 0.86157 0.84693 0.91650 0.01091 0.02195 0.13286 1.17424 0.81388 0.71352 0.68515 0.85452 0.86145 0.93451 0.02462 0.08404 0.21119 1.17466 0.81379 0.76085 0.48087 0.77396 0.77486 0.86489 0.09418 0.00819 0.07348 1.17430 0.81391 0.73947 0.42651 0.88669 0.89637 0.82414 -0.08734 -0.22908 0.22072 1.17435 0.81383 0.74682 0.44180 0.85685 0.83470 0.90384 -0.02146 0.07596 -0.18009 1.17421 0.81428 0.72203 0.71951 0.86721 0.93142 0.91957 0.16481 0.23171 0.21974 1.17440 0.81385 0.76194 0.38532 0.93891 0.76848 0.83565 -0.04390 0.02639 0.19876 1.17421 0.81426 0.72585 0.68507 0.93299 0.93212 0.86329 0.22474 0.24489 0.13678 1.17428 0.81402 0.74225 0.57510 0.91399 0.92705 0.80454 0.10964 0.19706 0.24010 1.17424 0.81412 0.73939 0.56428 0.91519 0.91262 0.83282 0.17478 0.13218 0.25702 1.17445 0.81378 0.76872 0.39312 0.91426 0.86131 0.75633 0.05171 0.11659 0.00889 1.17434 0.81393 0.76532 0.33508 0.95181 0.75027 0.87229 -0.05478 0.01347 0.20851 1.17438 0.81397 0.75246 0.54047 0.88359 0.82397 0.90716 0.18003 0.18228 0.09320 1.17437 0.81393 0.76999 0.32981 0.75963 0.95059 0.85526 0.01174 -0.06327 0.19631 1.17431 0.81408 0.74476 0.54022 0.88059 0.84318 0.91565 0.19548 0.20944 0.05335 1.17438 0.81415 0.75048 0.53785 0.86281 0.82876 0.92533 0.06317 0.15131 0.15788 1.17462 0.81399 0.77706 0.61757 0.74634 0.74115 1.00389 0.06258 0.06157 0.20386 1.17441 0.81411 0.75327 0.54903 0.87303 0.82943 0.90025 0.12057 0.19516 0.03305 1.17435 0.81430 0.74796 0.68785 0.82666 0.93552 0.87254 0.12297 0.18275 0.17332 0.51269 0.22388 0.51009 0.20095 0.50850 0.23673 0.51107 0.28089 0.51046 0.25773 0.50826 0.26699 0.50990 0.24469 0.50809 0.24973 0.51043 0.21888 0.50758 0.22109 0.48277 0.16405 0.51479 0.23441 0.51598 0.24638 0.51587 0.25708 0.51494 0.25186 0.51501 0.25163 0.51600 0.25958 0.51168 0.26697 0.51148 0.26584 0.51308 0.24374 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 44 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.273578 -0.423223 -0.272716 -0.268637 -0.285969 -0.102230 -0.357121 0.180266 0.334309 0.353398 -0.764479 0.140194 -0.734199 -0.498033 -0.516646 0.140832 0.169752 -0.351501 0.201644 -0.371059 -0.266111 -0.202621 -0.242317 -0.538217 0.263434 0.288960 0.254765 0.208041 0.231815 0.224750 0.245414 0.242177 0.270690 0.271334 0.353184 0.250805 0.237642 0.227058 0.233201 0.233358 0.224418 0.221351 0.222681 0.243184 0.00000 -7.93064509e-01 4.88634810e-01 9.22007861e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0158 1.2420 2.3435 3.3313 -125.4179 -134.3240 -133.6054 -4.9895 -6.4468 -5.4612 5.6979 -3.2083 -2.4897 -4.9895 -6.4468 -5.4612 -20.9894 -8.7989 -9.0857 44.6906 82.6519 32.9985 -20.6938 22.0446 10.5630 -6.1425 -5697.8812 -3374.0444 -1071.3832 13.0704 -17.2395 -158.3633 60.4540 50.0604 116.5792 -1310.7836 -1093.3916 -762.5002 69.7660 19.7900 -60.2042 0 -1110.6936938 7.93E-9 6.805E-5 4.236252,-2.3852557,-1.8509963,-3.7095387,-4.7930651,-4.0602428 C01 [X(C19H20O5)] -0.7930645 0.4886348 0.9220079 @ -0.000159504 -0.000256940 0.000055001 -0.000027643 -0.000074326 -0.000031723 -0.000028327 0.000139165 0.000107130 0.000166755 -0.000037066 0.000037526 0.000062649 -0.000093300 0.000094140 -0.000046373 0.000034967 -0.000008168 0.000011951 -0.000080351 -0.000010635 0.000245281 0.000201321 0.000002255 -0.000015485 -0.000075964 -0.000008106 0.000038040 -0.000023245 0.000007393 -0.000014124 0.000011277 -0.000035057 -0.000071696 0.000288188 0.000060678 0.000007135 -0.000086365 0.000011293 0.000081701 0.000090223 -0.000001634 0.000093112 -0.000022837 -0.000018410 -0.000039977 0.000110226 -0.000189398 -0.000048997 -0.000165743 -0.000056957 -0.000047749 0.000033138 -0.000001567 -0.000205247 -0.000032646 -0.000008208 -0.000000783 0.000013707 -0.000035644 0.000005631 -0.000012091 0.000030229 0.000101595 0.000089583 -0.000028660 0.000017198 -0.000019316 -0.000003517 -0.000080976 0.000025215 0.000096853 0.000007778 -0.000005671 0.000015212 0.000006240 0.000002100 -0.000010534 0.000002503 0.000014148 0.000013684 0.000005866 -0.000002711 -0.000005197 0.000004248 0.000001170 0.000014992 -0.000003930 0.000024082 -0.000006715 -0.000005496 -0.000000575 -0.000009517 0.000006618 0.000015760 0.000003371 -0.000006314 -0.000021850 -0.000013483 -0.000023654 0.000005044 0.000004866 0.000003729 -0.000004211 0.000012728 0.000003344 -0.000005921 -0.000003365 0.000021285 -0.000023758 0.000010826 0.000003411 -0.000008029 0.000006666 -0.000042226 -0.000039550 -0.000015916 -0.000039699 -0.000020410 -0.000026339 0.000007253 -0.000006281 -0.000000673 0.000003870 0.000011521 -0.000007401 -0.000005833 -0.000001733 -0.000016721 0.000006838 0.000010056 -0.000031294 308.2002999999998 AuxInfo=1/0/N:11,13,24,21,23,18,20,14,15,22,6,10,9,16,12,17,19,7,8,2,5,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:44OOOOOCCCC3C3CC3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s7;s6;s1s9;s8;s9;s12;s5s10;s3s14;s10;s4s15s17;s16;s18;s3s4;s20s21;s5;s6;s7;s11;s11;s11;s13;s13;s13;s14;s15;s2;s18;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000146670 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:11,13,24,21,23,18,20,14,15,22,6,10,9,16,12,17,19,7,8,2,5,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:44OOOOOCCCC3C3CC3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s7;s6;s1s9;s8;s9;s12;s5s10;s3s14;s10;s4s15s17;s16;s18;s3s4;s20s21;s5;s6;s7;s11;s11;s11;s13;s13;s13;s14;s15;s2;s18;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24380.inp" -scrdir="/scratch/" chk=000146670-Freq.chk nprocshared=8 mem=21GB #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 000146670 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000328 0.000091 0.057208 0.018283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.062714e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2104.7563935054 280 656 280 87 87 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 44 44 44 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 0 308.2002999999998 AuxInfo=1/0/N:11,13,24,21,23,18,20,14,15,22,6,10,9,16,12,17,19,7,8,2,5,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:44OOOOOCCCC3C3CC3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s7;s6;s1s9;s8;s9;s12;s5s10;s3s14;s10;s4s15s17;s16;s18;s3s4;s20s21;s5;s6;s7;s11;s11;s11;s13;s13;s13;s14;s15;s2;s18;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326586 0.000000 5.587520 7.758570 0.000000 4.902463 7.225251 2.406895 0.000000 5.686277 5.977191 6.515967 7.870889 0.000000 2.489219 2.398388 6.326012 6.526286 3.784161 0.000000 2.975185 3.787480 5.096189 5.751108 2.826085 1.563458 0.000000 1.505134 1.442253 6.503547 6.202023 4.890393 1.544038 2.549769 0.000000 2.484798 4.193805 3.787106 4.217456 4.015719 2.557231 1.534845 2.882036 0.000000 4.303869 4.923026 5.368499 6.467215 2.400789 2.538290 1.531266 3.896588 2.551603 0.000000 3.869195 2.910952 7.649836 8.023647 3.566846 1.542449 2.577905 2.559270 3.928097 3.063480 0.000000 1.409780 3.616320 4.185180 3.757506 5.263413 2.867571 2.573148 2.482358 1.421824 3.782194 4.373619 0.000000 2.453319 2.465952 6.790739 6.537181 4.874771 2.621234 3.126074 1.537631 3.444921 4.587125 3.187031 3.149001 0.000000 3.765428 5.617472 2.529944 3.644581 4.291365 3.882539 2.569519 4.298966 1.427246 2.995335 5.135298 2.451780 4.692660 0.000000 2.386548 4.708744 3.647819 2.519497 6.464827 4.277667 3.898294 3.744898 2.495598 4.964500 5.791861 1.423899 4.248664 2.875375 0.000000 5.527771 5.927018 6.128452 7.533729 1.410094 3.554055 2.573438 4.910714 3.706142 1.425042 3.550986 5.018618 5.310245 3.907552 6.191577 0.000000 4.183418 6.335163 1.423904 2.325900 5.648868 4.963548 3.834733 5.085009 2.422668 4.338879 6.338250 2.775334 5.444088 1.391888 2.448534 5.278941 0.000000 4.693437 5.380610 5.421204 6.468837 3.692335 3.206267 2.565188 4.556631 3.100455 1.413903 3.859595 4.138850 5.555363 3.371687 5.140772 2.432220 4.497326 0.000000 3.651553 5.959865 2.327323 1.417158 6.586710 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CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 14923 LenP2D= 47167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.72D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 272 272 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1110.32985094724 -1110.42459377963 -0.094742832395 -1110.65903943502 -0.234445655385 -1110.67747627116 -0.018436836139 -1110.69130139295 -0.013825121792 -1110.69358859668 -0.002287203736 -1110.69369588745 -0.000107290770 -1110.69370868091 -0.000012793458 -1110.69370927484 -0.000000593931 -1110.69370927645 -0.000000001608 -1110.69370969896 -0.000000422509 -1110.69370981661 -0.000000117650 -1110.69370985726 -0.000000040655 -1110.69370985823 -0.000000000964 -1110.69370985828 -0.000000000053 -1110.69370985837 -0.000000000090 -1110.69370986 16 1.105401340442e+03 -6.802973860037e+03 2.482122416232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189572. IVT= 258222 IEndB= 258222 NGot= 2818572288 MDV= 2044476597 LenX= 2044476597 LenY= 2044397756 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944338. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 4.31D+02 9.81D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.55D+02 3.01D+00. 132 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 8.73D-01 6.98D-02. 132 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 8.24D-04 3.76D-03. 98 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.27D-07 2.44D-05. 9 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 8.67D-12 3.20D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.31D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 638 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.107 0.155 230.736 8.687 5.967 171.843 441.749 -18.836 423.202 35.017 0.932 324.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4204.800S 2017-07-20T16:38:11.000+02:00 -18.80497 -18.80182 -18.79619 -18.77902 -18.76797 -10.01200 -10.01024 -9.96510 -9.96424 -9.95922 -9.95778 -9.95570 -9.91325 -9.91264 -9.91122 -9.90825 -9.90767 -9.90687 -9.90591 -9.90531 -9.90275 -9.90025 -9.89235 -9.87450 -1.02007 -0.97864 -0.97088 -0.93708 -0.92385 -0.78701 -0.77631 -0.74550 -0.70309 -0.68723 -0.68086 -0.67683 -0.65818 -0.63737 -0.62493 -0.60164 -0.58292 -0.56133 -0.55327 -0.54225 -0.52904 -0.50205 -0.49139 -0.47858 -0.45833 -0.45473 -0.44921 -0.44442 -0.43009 -0.41975 -0.41661 -0.41238 -0.39872 -0.39763 -0.39268 -0.39035 -0.37821 -0.37744 -0.36897 -0.36176 -0.35261 -0.34837 -0.34173 -0.33377 -0.32934 -0.32392 -0.31496 -0.31319 -0.31048 -0.30974 -0.30610 -0.30247 -0.29495 -0.28567 -0.27873 -0.27549 -0.26416 -0.23846 -0.23662 -0.21997 -0.20381 -0.19414 -0.16528 -0.04122 -0.03247 -0.02660 -0.01087 0.03103 0.03600 0.04928 0.05686 0.06801 0.08070 0.08309 0.09428 0.09714 0.09921 0.10494 0.10783 0.11261 0.11823 0.12312 0.12756 0.13874 0.14076 0.14487 0.14924 0.15241 0.15470 0.16276 0.16522 0.16869 0.17186 0.18235 0.18267 0.18631 0.18834 0.19805 0.20253 0.20412 0.21577 0.22051 0.22547 0.23039 0.23574 0.23951 0.24045 0.24446 0.25013 0.25392 0.25914 0.26726 0.27393 0.27789 0.28925 0.29080 0.29481 0.29908 0.31113 0.31278 0.31688 0.32166 0.33299 0.33971 0.34587 0.34768 0.35833 0.36217 0.36529 0.37127 0.37894 0.38663 0.38851 0.39619 0.39940 0.40587 0.40997 0.41656 0.41785 0.43031 0.43426 0.43573 0.44529 0.44726 0.45484 0.46203 0.46366 0.47149 0.48506 0.49349 0.50379 0.51400 0.51655 0.53034 0.53574 0.54548 0.56209 0.58083 0.58346 0.58974 0.60643 0.61257 0.61465 0.62472 0.62903 0.63610 0.66039 0.67457 0.68299 0.70936 0.72849 0.74224 0.75708 0.76987 0.78047 0.79071 0.79545 0.81989 0.82205 0.83052 0.83927 0.84687 0.85460 0.86698 0.88330 0.89397 0.91753 0.92503 0.93301 0.93851 0.95246 0.95700 0.98608 0.98885 0.99269 1.00979 1.02682 1.03339 1.04753 1.04852 1.06432 1.06921 1.07495 1.08330 1.09336 1.10736 1.11308 1.13486 1.14074 1.16007 1.16554 1.18271 1.18958 1.20966 1.21767 1.23040 1.24427 1.26649 1.28477 1.31317 1.32206 1.35644 1.38361 1.40648 1.45368 1.49056 1.59955 1.72852 1.77181 1.78382 1.80837 1.86609 22.28611 22.38182 22.46149 22.49667 22.51061 22.54336 22.56786 22.58263 22.58791 22.61971 22.63987 22.67352 22.67807 22.69086 22.71249 22.72352 22.75561 22.78966 22.80021 41.53212 41.54929 41.55801 41.56692 41.60723 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 44 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.273596 -0.423315 -0.272608 -0.268545 -0.285952 -0.102477 -0.357076 0.180510 0.334348 0.353437 -0.764285 0.140127 -0.734346 -0.498002 -0.516723 0.140675 0.169807 -0.351542 0.201679 -0.370913 -0.266014 -0.202999 -0.242311 -0.538317 0.263456 0.288969 0.254727 0.208030 0.231778 0.224794 0.245438 0.242211 0.270645 0.271321 0.353185 0.250821 0.237631 0.227005 0.233289 0.233441 0.224409 0.221367 0.222692 0.243228 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 O O O O O C C C C C C C C C C C C C C C C C C C -0.273596 -0.070130 -0.272608 -0.268545 -0.285952 0.160978 -0.068107 0.180510 0.334348 0.353437 -0.069750 0.140127 -0.021903 -0.227357 -0.245402 0.140675 0.169807 -0.100721 0.201679 -0.133282 -0.039009 0.263731 -0.017902 0.148970 0.00000 8.05892020e-01 -4.74328766e-01 9.18017091e-01 2.61107189e+02 1.54634966e-01 2.30736128e+02 8.68699345e+00 5.96728403e+00 1.71843364e+02 -73.8788 -8.9175 0.0006 0.0007 0.0008 2.2605 6.3091 22.2360 30.7212 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -73.8670 21.8447 30.6376 49.8617 68.6291 85.5477 95.9257 133.4495 142.8385 165.5626 173.7404 197.3365 211.9371 224.0219 237.9512 241.2130 261.8410 267.5563 279.0748 294.9801 300.1625 312.2657 342.1261 356.5542 378.1930 423.6081 437.2714 458.7266 465.7854 490.1775 511.8011 537.4964 548.1930 567.2141 574.3252 606.3401 646.6088 676.1283 680.3949 697.9511 704.1468 741.1626 751.0088 757.2436 770.1588 779.9026 815.6871 840.8778 846.5288 849.4208 856.5352 867.8486 883.2506 909.4825 937.2231 947.7288 976.9809 979.4035 990.1134 1007.3799 1028.0601 1045.2201 1058.3572 1065.7779 1081.9936 1090.4682 1106.0440 1112.9624 1118.6446 1130.5296 1147.5042 1153.2659 1157.5830 1173.8310 1179.1425 1195.1037 1221.0049 1227.7487 1259.9658 1274.1915 1275.7784 1311.2357 1331.1258 1334.9515 1353.3321 1362.7957 1386.5350 1390.4787 1394.2345 1401.5217 1417.8473 1432.0581 1444.6507 1460.8580 1467.1065 1469.1895 1471.1150 1473.2798 1479.4084 1484.0739 1486.8467 1488.7977 1593.8131 1605.1850 1623.0264 1628.7436 2959.6411 2987.6468 2990.2645 2994.0252 3005.0452 3008.1774 3048.0940 3080.3951 3080.8918 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