Gaussian 09 GINC-KIMIK2065 CBGUSER 000094685 EM64L-G09RevD.01 21-Jun-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 220.1812999999999 0 1 AuxInfo=1/0/N:8,18,6,17,4,2,3,5,7,9,10,11,12,13,15,16,14,1/CRV:2.3,4.3,10.3,11.3,13.2,14.2,15.2,16.2/rA:42OCCCCCCCC3C3CC2C2CC2C2C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s1;s13;s14s15;s14;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s11;s14;s17;s1;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7104.inp" -scrdir="/scratch/" chk=000094685.chk nprocshared=4 mem=3GB #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 000094685 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 16 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 1 1 1 1 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 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 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 17 17 18 18 14 40 3 4 19 20 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 31 32 33 10 34 11 35 12 36 37 13 15 16 17 38 16 18 39 41 42 1.4248 0.973 1.5309 1.5321 1.0953 1.0968 1.5346 1.0971 1.0965 1.5296 1.0972 1.0971 1.533 1.0976 1.0973 1.521 1.096 1.0961 1.5012 1.0973 1.0955 1.0945 1.0947 1.0948 1.3415 1.0871 1.4983 1.088 1.4678 1.0959 1.0957 1.2007 1.3717 1.4677 1.4998 1.0952 1.2007 1.3382 1.088 1.0846 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 3 4 4 19 2 2 2 5 5 21 2 2 2 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 31 31 32 7 7 10 9 9 11 10 10 10 12 12 36 1 1 1 16 16 17 14 14 18 17 17 41 1 2 2 2 2 2 2 3 3 3 3 3 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 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 18 18 18 40 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 31 32 33 32 33 33 10 34 34 11 35 35 12 36 37 36 37 37 16 17 38 17 38 38 18 39 39 41 42 42 108.501 113.1698 110.0461 109.2825 107.8734 109.3272 106.946 113.3378 109.0525 109.5847 108.4307 109.7864 106.4051 113.2852 109.1927 108.8633 109.1832 109.3256 106.7849 115.3746 108.3974 108.7616 109.2977 108.3727 106.2572 111.3717 109.7763 109.7832 109.4182 109.1234 107.2747 112.8605 108.1416 110.47 107.6425 111.4974 105.8863 110.2444 111.0327 110.9697 108.0776 108.0842 108.3266 123.6296 116.8931 119.4768 123.8472 119.1197 117.033 109.5875 111.3691 108.9059 109.8706 110.0003 107.068 109.1568 109.0686 107.3189 109.8854 109.9541 111.3937 123.8182 117.974 118.201 120.421 121.5693 118.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 11 12 13 14 11 12 13 14 12 13 15 16 12 13 15 16 13 15 16 15 13 15 16 15 2 2 4 6 2 2 4 6 -1 -1 -1 -1 -2 -2 -2 -2 179.3128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.1701 179.4156 179.8481 179.9821 179.8174 179.827 179.8598 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 40 40 40 4 4 4 19 19 19 20 20 20 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 29 29 30 30 7 7 34 34 9 9 9 35 35 35 10 10 10 36 36 36 37 37 37 1 1 16 16 38 38 14 14 39 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 14 14 14 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 16 17 38 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 31 32 33 31 32 33 31 32 33 10 34 10 34 10 34 11 35 11 35 12 36 37 12 36 37 1 17 38 1 17 38 1 17 38 18 39 18 39 18 39 41 42 41 42 63.766 -56.3046 -177.1064 179.5585 -59.5585 56.5462 58.7925 179.6755 -64.2198 -58.3602 62.5228 178.6275 -179.1725 -57.2625 58.9728 -57.1825 64.7274 -179.0372 58.7711 -179.3189 -63.0836 -59.2011 177.8961 62.7731 179.5656 56.6627 -58.4603 63.6999 -59.2029 -174.3259 -176.9494 61.7124 -55.9776 61.1354 -60.2029 -177.8928 -55.3535 -176.6918 65.6182 -61.9958 179.0403 63.5873 60.4276 -58.5363 -173.9893 175.8216 56.8577 -58.5953 -179.8874 60.3666 -60.1736 -58.3405 -178.0866 61.3732 58.7555 -60.9906 178.4693 124.046 -55.6665 -116.7008 63.5867 -0.9807 179.3068 -178.8465 1.0649 0.8589 -179.2297 119.3497 -2.4288 -120.2786 -60.5634 177.6581 59.8083 -66.0115 52.9673 176.2772 56.1537 175.1326 -61.5576 174.6059 -66.4152 56.8946 -118.6249 60.4145 121.7547 -59.2059 -0.3499 178.6895 179.5257 -0.4961 0.4883 -179.5335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10417 LenP2D= 32080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.01D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00155 0.00298 0.00372 0.00399 0.00467 0.00477 0.00499 0.00689 0.00823 0.01223 0.01641 0.01672 0.01908 0.02510 0.02869 0.02922 0.03054 0.03380 0.03444 0.03521 0.03559 0.03681 0.03891 0.04019 0.04317 0.04602 0.04765 0.04804 0.04820 0.04842 0.04998 0.05211 0.05397 0.05417 0.05502 0.05727 0.05822 0.06463 0.07215 0.08168 0.08226 0.08404 0.08441 0.08508 0.08695 0.08830 0.09191 0.09550 0.11141 0.12258 0.12277 0.12382 0.12525 0.12559 0.12962 0.14147 0.15110 0.15333 0.15869 0.15968 0.16005 0.16009 0.16039 0.16077 0.16910 0.17291 0.18606 0.20252 0.21231 0.21766 0.21822 0.21978 0.22045 0.22368 0.22657 0.23288 0.28491 0.28973 0.29311 0.29648 0.29723 0.30591 0.31645 0.32426 0.32485 0.32812 0.33722 0.33955 0.33995 0.34005 0.34024 0.34043 0.34050 0.34084 0.34106 0.34138 0.34160 0.34168 0.34193 0.34244 0.34335 0.34336 0.34587 0.34944 0.35064 0.35123 0.35414 0.35464 0.36035 0.36830 0.37214 0.41659 0.50753 0.52566 0.57283 0.58495 0.78546 1.01944 1.04537 RFO step: Lambda=-2.00381284D-08. 1 2 0.00152028 0.00000095 0.00000048 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.81831 1.87823 2.92225 2.92177 2.09478 2.09842 2.92639 2.09633 2.09540 2.92086 2.09804 2.09828 2.94928 2.09640 2.09578 2.91959 2.09603 2.09561 2.86088 2.09654 2.09078 2.08896 2.09332 2.09487 2.56478 2.08362 2.88630 2.07788 2.78715 2.09338 2.09670 2.34779 2.59216 2.78558 2.87628 2.08740 2.34868 2.56025 2.07821 2.07021 2.07297 1.89236 1.96074 1.91782 1.91483 1.88999 1.91978 1.85770 2.00792 1.90109 1.89451 1.89991 1.89962 1.85478 1.98292 1.89427 1.91403 1.90468 1.90860 1.85491 1.99635 1.89701 1.91963 1.89564 1.89226 1.85787 1.96803 1.90534 1.91120 1.90533 1.91423 1.85633 1.96086 1.88651 1.92188 1.91982 1.91105 1.86095 1.95231 1.93485 1.91494 1.88165 1.88327 1.89510 2.17475 2.03022 2.07711 2.17465 2.09064 2.01647 1.92737 1.91961 1.92897 1.91640 1.90836 1.86202 1.94159 1.93657 1.79750 1.94595 1.92378 1.91301 2.16069 2.01693 2.10547 2.12205 2.12277 2.03836 3.06041 3.12822 3.12455 3.10743 3.13799 3.14538 3.14431 3.14691 0.91948 -1.25769 2.97993 2.98475 -1.16036 0.85210 0.87944 3.01752 -1.25320 -1.15725 0.98082 2.99328 3.10746 -1.05365 0.96582 -1.05445 1.06763 3.08709 0.96906 3.09115 -1.17257 -1.09867 3.06305 1.03542 3.04580 0.92434 -1.10329 1.03122 -1.09025 -3.11788 3.00250 0.88159 -1.14422 0.88623 -1.23469 3.02269 -1.13606 3.02621 1.00040 -0.93371 -3.05520 1.20142 1.18850 -0.93298 -2.95956 -3.08266 1.07905 -0.94753 3.10366 1.00285 -1.09016 -1.05861 3.12377 1.03076 0.96890 -1.13191 3.05827 2.06162 -1.02882 -2.11922 1.07353 -0.07963 3.11311 -3.05698 0.02466 0.03218 3.11383 1.98222 -0.13560 -2.18706 -1.10172 3.06365 1.01219 -0.74802 1.38789 -2.73270 1.33578 -2.81149 -0.64889 -2.85565 -0.71974 1.44286 -1.91453 1.21125 2.19395 -0.96345 0.05901 -3.09840 3.12031 -0.02433 -0.00471 3.13383 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00005 -0.00002 0.00000 -0.00006 0.00002 0.00001 -0.00009 0.00001 -0.00002 0.00009 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0.00001 -0.00002 -0.00003 -0.00001 0.00057 0.00049 0.00051 0.00043 0.00051 0.00044 0.00007 0.00008 0.00014 0.00015 0.00007 0.00009 0.00006 0.00005 0.00008 0.00005 -0.00196 -0.00189 -0.00211 -0.00198 -0.00190 -0.00213 -0.00196 -0.00189 -0.00211 -0.00030 -0.00027 -0.00030 -0.00027 -0.00020 -0.00018 0.00006 0.00006 0.00003 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00005 -0.00006 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00014 -0.00021 0.00000 -0.00005 0.00004 0.00021 0.00000 0.00002 0.00011 0.00016 0.00015 -0.00038 -0.00040 -0.00045 -0.00042 -0.00043 -0.00048 -0.00042 -0.00043 -0.00048 -0.00039 -0.00037 -0.00036 -0.00035 -0.00033 -0.00032 -0.00034 -0.00032 -0.00031 -0.00018 -0.00012 -0.00015 -0.00016 -0.00010 -0.00013 -0.00012 -0.00006 -0.00009 -0.00007 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 0.00008 0.00008 0.00013 0.00006 0.00005 0.00011 0.00002 0.00001 0.00007 -0.00007 -0.00005 -0.00005 -0.00008 -0.00007 -0.00006 -0.00007 -0.00005 -0.00005 0.00037 0.00030 0.00036 0.00029 0.00036 0.00029 -0.00007 -0.00007 0.00000 0.00000 -0.00018 -0.00019 -0.00020 -0.00018 -0.00019 -0.00019 -0.00018 -0.00028 -0.00015 -0.00032 -0.00042 -0.00029 -0.00022 -0.00032 -0.00019 -0.00004 -0.00005 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00007 -0.00003 -0.00001 -0.00006 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00001 0.00005 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00004 0.00005 0.00000 -0.00003 -0.00005 0.00001 0.00001 -0.00006 -0.00001 0.00000 0.00008 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00009 0.00000 -0.00005 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00004 0.00003 -0.00001 0.00007 -0.00002 0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00003 0.00010 -0.00005 -0.00005 -0.00007 0.00008 0.00000 -0.00005 0.00001 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00007 0.00008 -0.00016 0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00005 -0.00034 0.00006 0.00008 -0.00005 0.00015 0.00010 0.00005 0.00061 0.00076 0.00072 -0.00046 -0.00041 -0.00047 -0.00043 -0.00039 -0.00045 -0.00043 -0.00039 -0.00044 -0.00043 -0.00041 -0.00043 -0.00043 -0.00041 -0.00043 -0.00044 -0.00042 -0.00043 -0.00023 -0.00022 -0.00027 -0.00023 -0.00023 -0.00027 -0.00024 -0.00024 -0.00028 -0.00058 -0.00060 -0.00057 -0.00057 -0.00060 -0.00057 -0.00056 -0.00059 -0.00056 0.00007 0.00012 0.00016 0.00013 0.00019 0.00023 0.00009 0.00015 0.00019 -0.00009 -0.00009 -0.00006 -0.00009 -0.00008 -0.00006 -0.00009 -0.00008 -0.00006 0.00094 0.00080 0.00086 0.00072 0.00087 0.00073 0.00000 0.00000 0.00014 0.00015 -0.00012 -0.00011 -0.00013 -0.00012 -0.00012 -0.00014 -0.00214 -0.00217 -0.00227 -0.00230 -0.00232 -0.00242 -0.00218 -0.00221 -0.00231 -0.00033 -0.00033 -0.00028 -0.00027 -0.00022 -0.00021 0.00005 0.00009 0.00004 0.00008 2.81827 1.87821 2.92227 2.92176 2.09476 2.09841 2.92636 2.09630 2.09539 2.92086 2.09803 2.09826 2.94935 2.09637 2.09577 2.91953 2.09602 2.09560 2.86085 2.09652 2.09075 2.08895 2.09333 2.09486 2.56478 2.08361 2.88636 2.07786 2.78713 2.09335 2.09667 2.34777 2.59219 2.78560 2.87633 2.08737 2.34865 2.56025 2.07819 2.07020 2.07296 1.89240 1.96080 1.91782 1.91480 1.88994 1.91979 1.85771 2.00786 1.90108 1.89451 1.89999 1.89967 1.85473 1.98293 1.89426 1.91404 1.90470 1.90859 1.85490 1.99635 1.89709 1.91963 1.89559 1.89223 1.85787 1.96804 1.90533 1.91118 1.90535 1.91423 1.85632 1.96084 1.88646 1.92191 1.91981 1.91112 1.86092 1.95234 1.93487 1.91492 1.88162 1.88329 1.89507 2.17485 2.03018 2.07706 2.17457 2.09072 2.01647 1.92733 1.91962 1.92901 1.91642 1.90835 1.86202 1.94160 1.93664 1.79757 1.94579 1.92383 1.91299 2.16068 2.01692 2.10548 2.12208 2.12275 2.03835 3.06036 3.12788 3.12461 3.10752 3.13795 3.14553 3.14441 3.14697 0.92009 -1.25693 2.98065 2.98429 -1.16078 0.85163 0.87901 3.01713 -1.25365 -1.15769 0.98044 2.99284 3.10702 -1.05406 0.96539 -1.05489 1.06722 3.08666 0.96863 3.09073 -1.17301 -1.09891 3.06282 1.03515 3.04557 0.92411 -1.10356 1.03097 -1.09048 -3.11816 3.00192 0.88098 -1.14480 0.88565 -1.23529 3.02211 -1.13662 3.02562 0.99984 -0.93365 -3.05507 1.20158 1.18863 -0.93279 -2.95932 -3.08256 1.07920 -0.94734 3.10356 1.00276 -1.09022 -1.05869 3.12369 1.03070 0.96881 -1.13199 3.05821 2.06256 -1.02802 -2.11836 1.07425 -0.07876 3.11384 -3.05698 0.02467 0.03232 3.11397 1.98210 -0.13571 -2.18720 -1.10184 3.06353 1.01205 -0.75016 1.38572 -2.73496 1.33349 -2.81381 -0.65131 -2.85783 -0.72194 1.44056 -1.91486 1.21093 2.19367 -0.96372 0.05879 -3.09861 3.12036 -0.02425 -0.00467 3.13391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.005734 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.729278e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 17 17 18 18 14 40 3 4 19 20 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 31 32 33 10 34 11 35 12 36 37 13 15 16 17 38 16 18 39 41 42 1.4914 0.9939 1.5464 1.5461 1.1085 1.1104 1.5486 1.1093 1.1088 1.5457 1.1102 1.1104 1.5607 1.1094 1.109 1.545 1.1092 1.1089 1.5139 1.1094 1.1064 1.1054 1.1077 1.1086 1.3572 1.1026 1.5274 1.0996 1.4749 1.1078 1.1095 1.2424 1.3717 1.4741 1.5221 1.1046 1.2429 1.3548 1.0997 1.0955 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 3 3 3 4 4 19 2 2 2 5 5 21 2 2 2 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 31 31 32 7 7 10 9 9 11 10 10 10 12 12 36 1 1 1 16 16 17 14 14 18 17 17 41 1 2 2 2 2 2 2 3 3 3 3 3 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 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 18 18 18 40 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 31 32 33 32 33 33 10 34 34 11 35 35 12 36 37 36 37 37 16 17 38 17 38 38 18 39 39 41 42 42 108.424 112.3423 109.8829 109.7116 108.2885 109.9953 106.4383 115.0454 108.9245 108.5473 108.8568 108.8404 106.2708 113.6132 108.5338 109.6659 109.1301 109.3548 106.2785 114.3827 108.6904 109.9866 108.6121 108.4183 106.4483 112.7597 109.1681 109.5036 109.1675 109.6773 106.3599 112.3489 108.0889 110.1158 109.9977 109.4952 106.6245 111.8594 110.8585 109.7179 107.8105 107.9033 108.5814 124.6038 116.3233 119.0096 124.5982 119.7851 115.5352 110.4304 109.9857 110.522 109.8018 109.3407 106.6861 111.245 110.9575 102.989 111.4949 110.2244 109.6074 123.7982 115.5613 120.6343 121.5847 121.6256 116.7895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 11 12 13 14 11 12 13 12 13 15 16 12 13 15 13 15 16 15 13 15 16 2 2 4 6 2 2 4 -1 -1 -1 -1 -2 -2 -2 175.3485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2337 179.0236 178.0429 179.7939 180.2172 180.1558 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 40 40 40 4 4 4 19 19 19 20 20 20 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 29 29 30 30 7 7 34 34 9 9 9 35 35 35 10 10 10 36 36 36 37 37 37 1 1 16 16 38 38 14 14 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 14 14 14 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 16 17 38 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 31 32 33 31 32 33 31 32 33 10 34 10 34 10 34 11 35 11 35 12 36 37 12 36 37 1 17 38 1 17 38 1 17 38 18 39 18 39 18 39 41 42 41 52.6824 -72.0604 170.7376 171.0133 -66.484 48.8217 50.3883 172.891 -71.8033 -66.3057 56.197 171.5026 178.0441 -60.3694 55.3372 -60.4158 61.1707 176.8773 55.5233 177.1098 -67.1836 -62.9494 175.4997 59.325 174.5116 52.9606 -63.214 59.0843 -62.4666 -178.6413 172.0306 50.5111 -65.5592 50.7771 -70.7424 173.1872 -65.0914 173.3891 57.3187 -53.4979 -175.0499 68.836 68.096 -53.4559 -169.5701 -176.6232 61.8248 -54.2893 177.8264 57.4592 -62.4616 -60.6538 178.979 59.0582 55.5138 -64.8534 175.2258 118.122 -58.9471 -121.4224 61.5085 -4.5626 178.3683 -175.1522 1.413 1.8438 178.4091 113.5727 -7.7694 -125.3094 -63.1237 175.5341 57.9941 -42.8586 79.5202 -156.5721 76.5347 -161.0864 -37.1787 -163.6167 -41.2378 82.6699 -109.6945 69.3997 125.7041 -55.2018 3.3809 -177.525 178.7804 -1.3942 -0.2699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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8.070090 5.896613 5.750095 6.229853 5.757041 6.911232 4.635241 7.488117 3.299960 2.179921 1.109524 2.119030 3.277082 7.297257 4.610080 5.835702 7.832062 8.783906 5.162856 6.860754 6.748190 5.040031 5.452915 7.073781 6.092872 6.671862 6.376634 7.835954 5.143367 4.715721 8.191920 8.165235 6.784731 3.579591 2.585516 1.778765 0.000000 2.045706 7.883138 8.286204 6.568953 9.617467 6.572238 9.715027 5.436327 8.824422 8.022963 7.303333 5.835056 4.611598 1.104603 3.280378 2.125746 2.159908 2.648531 7.963401 8.739973 8.539926 7.534409 5.718571 6.689954 10.019238 10.410218 6.837934 7.509099 10.765191 9.681554 5.847787 5.402656 4.494388 8.999705 8.039668 7.664201 7.777460 0.000000 2.890081 6.976146 7.916045 5.686317 9.193677 4.999845 9.142236 3.771875 8.555448 7.607850 7.293238 5.927919 4.803974 2.229481 3.652177 2.783375 1.099742 2.136219 6.843791 7.627233 8.334431 7.470956 5.134531 6.113713 9.902433 9.770706 4.970669 5.838578 10.217476 8.757910 3.677540 4.222348 2.920455 9.096441 7.197667 8.038501 7.629020 3.119878 0.000000 0.993917 5.815992 6.471253 4.313854 7.948843 4.122497 8.330146 2.839784 7.844210 7.268598 7.103104 5.756147 4.630641 2.036921 3.469879 2.584552 2.757881 3.944673 6.114586 6.463393 6.571530 6.018400 3.804190 4.272538 8.485946 8.532293 4.677647 4.894955 9.434873 8.188272 3.360708 2.564735 2.221428 8.189659 7.124079 7.597645 7.798818 2.875616 2.774775 0.000000 4.395238 9.456471 10.352669 8.166760 11.613485 7.457542 11.480975 6.164251 10.770994 9.722735 9.176811 7.790042 6.657004 3.540221 5.467025 4.486179 2.142533 1.095508 9.283558 10.113383 10.765989 9.834438 7.573590 8.543296 12.286913 12.229152 7.389848 8.234978 12.533958 11.100255 5.896308 6.491734 5.388721 11.258139 9.336466 9.875739 9.343342 3.742053 2.489029 4.721223 0.000000 3.746817 9.599256 10.249632 8.268993 11.551140 7.878872 11.501134 6.582903 10.642876 9.666191 8.933070 7.483548 6.291074 2.796475 5.009794 3.912467 2.144184 1.096967 9.534653 10.370818 10.586673 9.585215 7.526222 8.513212 12.078562 12.277904 7.966644 8.744540 12.553359 11.295553 6.599266 6.710512 5.697990 10.955476 9.487452 9.450671 9.184473 2.444494 3.120537 4.420844 1.867285 0.000000 0.5355950 0.1749503 0.1421164 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= 217 217 217 217 217 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10609 LenP2D= 33044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.11D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -735.792994105447 -735.934864827472 -0.141870722025 -736.199543527496 -0.264678700024 -736.209379234946 -0.009835707451 -736.218442721449 -0.009063486503 -736.220446276437 -0.002003554989 -736.220617816483 -0.000171540046 -736.220642064075 -0.000024247592 -736.220617093641 0.000024970434 -736.220615288604 0.000001805036 -736.220617729332 -0.000002440728 -736.220617711294 0.000000018038 -736.220617836841 -0.000000125547 -736.220617841589 -0.000000004749 -736.220617842046 -0.000000000457 -736.220617842127 -0.000000000080 -736.220617842105 0.000000000021 -736.220617842 17 7.333104106386e+02 -4.028782715404e+03 1.400132877528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.56483645e-01 -1.11225412e-01 6.85425725e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 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 1 1 1 1 -0.015149879 -0.008741767 -0.036202241 -0.004047801 0.000099122 -0.002815443 0.000793709 0.000622704 0.003553378 0.005168136 0.001409264 0.002578301 0.001663241 -0.004010706 -0.003967419 0.000897956 0.001017345 -0.004651753 0.003702605 0.004897140 -0.001739822 -0.003864850 -0.003516819 0.004017021 0.005163439 -0.007579372 0.003485476 0.002313739 0.000443375 0.002067614 -0.009198996 -0.001794258 0.000998830 0.064294732 0.037295194 0.010402371 -0.066512716 -0.032437157 -0.010640992 0.012993754 0.008754955 0.017511577 0.067074729 0.032619520 0.010502486 -0.063846785 -0.024001779 -0.006849685 -0.002298974 0.001627672 0.005047199 -0.008528910 -0.000183003 0.006440336 -0.000825592 0.005611887 0.006184607 0.005857853 -0.005089464 0.004059545 0.001444911 -0.005033632 -0.005927689 -0.005545972 0.005016491 -0.002340557 -0.005225818 0.004811077 -0.003740680 0.000751666 -0.005623567 -0.006391380 0.003653528 0.004216017 -0.005495849 0.005865582 -0.004942355 0.002238908 -0.000678439 0.005327512 0.006165738 0.006112994 -0.003617116 0.004244332 0.009015001 0.001846203 0.001764385 -0.004158920 -0.001438032 0.005131720 -0.005240167 -0.004852075 0.004139498 0.001018309 -0.004775569 -0.005332735 -0.005571269 0.003660811 -0.003725993 0.002290168 0.003624575 -0.008877421 -0.003887537 -0.003161848 0.005830316 0.003115528 0.002608870 -0.005457611 -0.003269327 0.007763878 0.005059060 -0.005175354 0.001165809 -0.002373801 0.009033315 -0.003964268 -0.001126728 0.010961109 -0.012268905 0.000523737 -0.004197262 -0.003146805 0.006096076 -0.005961435 0.005739074 -0.000384712 0.067074729 0.014403191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -736.238566528711 -736.238581750504 -0.000015221793 -736.238580672942 0.000001077563 -736.238582000277 -0.000001327335 -736.238582030492 -0.000000030215 -736.238582038364 -0.000000007872 -736.238582040015 -0.000000001651 -736.238582040357 -0.000000000343 -736.238582040361 -0.000000000003 -736.238582040 9 7.320677835813e+02 -4.080117356738e+03 1.426508710686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 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 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 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0.83718 0.11405 0.15007 0.20200 1.17451 0.81386 0.75097 0.35304 0.89698 0.84381 0.79334 -0.01723 0.12687 0.18416 1.17450 0.81411 0.76568 0.42024 0.92513 0.78497 0.85999 0.00932 0.21854 0.04518 1.17447 0.81428 0.75879 0.59378 0.91736 0.78082 0.90601 0.11470 0.26286 0.24506 0.51602 0.28736 0.51381 0.29368 0.51445 0.29294 0.51316 0.27915 0.51256 0.28299 0.51353 0.29953 0.51451 0.28680 0.51386 0.28334 0.51389 0.29056 0.51416 0.28803 0.51095 0.28457 0.51438 0.27654 0.51126 0.26849 0.51047 0.28186 0.51246 0.28147 0.51510 0.25972 0.51468 0.25278 0.50555 0.25622 0.50442 0.25365 0.50980 0.24669 0.51396 0.24998 0.48606 0.16557 0.51196 0.26695 0.51178 0.26733 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 O 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 H H H H -0.422482 -0.382309 -0.360175 -0.344121 -0.407683 -0.362862 -0.479979 -0.699050 -0.154111 -0.161742 -0.576992 0.109427 -0.095074 -0.304660 -0.083123 0.079703 -0.017649 -0.568121 0.196615 0.192503 0.192615 0.207683 0.204450 0.186934 0.198694 0.202795 0.195558 0.197809 0.204485 0.209080 0.220245 0.207664 0.206065 0.225181 0.232540 0.238230 0.241929 0.243512 0.236059 0.348379 0.221088 0.220889 0.00000 9.40243307e-01 1.41416185e-01 6.78166552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3899 0.3594 1.7237 2.9685 -103.3658 -107.0736 -112.7236 -0.4991 -7.9808 -4.2917 4.3552 0.6475 -5.0026 -0.4991 -7.9808 -4.2917 -67.4868 85.1597 0.3803 10.4582 50.0888 18.0558 -5.4886 29.0244 -0.6942 17.3469 -7001.5929 -2421.8071 -530.3361 -537.8419 -97.0064 -360.8380 -39.3855 37.7212 -59.6591 -1767.9328 -1346.9958 -501.0059 -149.2676 -14.9173 -129.2327 0 -736.238582 7.815E-9 1.062E-5 3.2379686,0.4813656,-3.7193342,-0.3710316,-5.9335343,-3.1907418 C01 [X(C17H24O1)] 0.9402433 0.1414162 0.6781666 @ 0.000016703 -0.000008359 0.000009073 -0.000003980 -0.000003560 0.000006669 0.000018678 0.000005066 -0.000003983 0.000005945 0.000002734 -0.000000454 -0.000001435 -0.000018202 -0.000027300 -0.000014712 -0.000003855 0.000004913 -0.000017000 0.000025285 0.000021173 0.000013392 -0.000003507 0.000003051 0.000014578 -0.000009802 -0.000011940 0.000000450 -0.000007289 0.000024547 -0.000007598 -0.000001798 -0.000016775 -0.000016261 -0.000008851 -0.000005117 0.000022742 0.000037874 0.000015935 -0.000014780 0.000006361 -0.000039075 -0.000029515 -0.000032031 -0.000007092 0.000022766 0.000007663 0.000011284 0.000014644 -0.000003106 0.000019581 -0.000003344 0.000001500 0.000003030 -0.000000816 -0.000000048 -0.000005401 -0.000001514 0.000005256 -0.000004223 -0.000003982 0.000005602 0.000004818 -0.000000810 -0.000004059 -0.000003703 0.000002105 -0.000001939 0.000001081 -0.000000854 0.000003422 0.000005899 0.000000524 0.000001865 0.000009384 -0.000001504 0.000007348 0.000001077 0.000002519 -0.000000138 -0.000002931 0.000001634 0.000003976 -0.000001032 -0.000003391 -0.000000055 0.000002411 0.000005383 0.000002933 -0.000010055 0.000001826 0.000000483 -0.000002436 -0.000002805 0.000002170 0.000003143 0.000004553 -0.000002065 0.000000027 -0.000006260 -0.000000553 0.000004644 0.000002068 0.000007304 -0.000005302 -0.000003027 0.000000013 0.000005532 -0.000005152 -0.000002506 -0.000005878 -0.000000339 -0.000002391 0.000011364 -0.000005633 -0.000002196 -0.000006186 -0.000006186 -0.000002558 -0.000008317 -0.000001597 -0.000001137 -0.000002703 0.000001983 -0.000006851 0.000001266 220.1812999999999 AuxInfo=1/0/N:8,18,6,17,4,2,3,5,7,9,10,11,12,13,15,16,14,1/CRV:2.3,4.3,10.3,11.3,13.2,14.2,15.2,16.2/rA:42OCCCCCCCC3C3CC2C2CC2C2C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s1;s13;s14s15;s14;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s11;s14;s17;s1;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000094685 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:8,18,6,17,4,2,3,5,7,9,10,11,12,13,15,16,14,1/CRV:2.3,4.3,10.3,11.3,13.2,14.2,15.2,16.2/rA:42OCCCCCCCC3C3CC2C2CC2C2C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s1;s13;s14s15;s14;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s11;s14;s17;s1;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7344.inp" -scrdir="/scratch/" chk=000094685-Freq.chk nprocshared=8 mem=31GB #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 000094685 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 16 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 1 1 1 1 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 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 1.0078250 1.0078250 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 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 (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| 0.000308 0.000069 0.067479 0.026662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.338612e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1185.3022715301 228 528 228 67 67 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 42 42 42 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 0 220.1812999999999 AuxInfo=1/0/N:8,18,6,17,4,2,3,5,7,9,10,11,12,13,15,16,14,1/CRV:2.3,4.3,10.3,11.3,13.2,14.2,15.2,16.2/rA:42OCCCCCCCC3C3CC2C2CC2C2C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s1;s13;s14s15;s14;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s11;s14;s17;s1;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.645761 0.000000 7.177787 1.546387 0.000000 5.177545 1.546133 2.568970 0.000000 8.640352 2.610927 1.548580 3.969795 0.000000 5.086905 2.587293 3.959796 1.545654 5.194399 0.000000 8.987390 3.206305 2.613303 4.550981 1.560691 5.580866 0.000000 3.823859 3.958117 5.140352 2.573651 6.505989 1.544978 6.886999 0.000000 8.373151 3.711597 3.050344 4.686222 2.554318 5.784666 1.513913 6.859253 0.000000 7.757160 3.935317 3.717314 4.611264 3.624263 5.479033 2.543173 6.393802 1.357222 0.000000 7.409394 5.038096 4.769603 5.351072 4.896611 6.195995 3.970904 6.804258 2.555196 1.527362 0.000000 6.000063 4.879055 4.833707 4.753333 5.398921 5.481641 4.778690 5.799692 3.507932 2.465939 1.474897 0.000000 4.810336 4.986842 5.132810 4.469166 5.994880 5.040998 5.605073 5.047020 4.482325 3.509111 2.715071 1.242400 0.000000 1.491383 6.979235 7.520579 5.641526 8.866697 5.528092 8.959876 4.382032 8.171001 7.357771 6.797525 5.329478 4.087701 0.000000 3.531095 5.426726 5.748009 4.527886 6.843341 4.869986 6.658247 4.461546 5.672647 4.767291 4.085276 2.614047 1.371710 2.716534 0.000000 2.447511 6.053279 6.492102 4.903218 7.728798 5.023975 7.688678 4.236424 6.802341 5.945189 5.326688 3.856676 2.614481 1.474068 1.242869 0.000000 2.482887 7.565635 8.344883 6.239747 9.652031 5.759162 9.629116 4.503626 8.916492 7.977234 7.484077 6.048471 4.849335 1.522063 3.561756 2.476644 0.000000 3.486458 8.911033 9.688434 7.591330 10.979950 7.057408 10.906466 5.762193 10.138899 9.141407 8.537336 7.105114 5.922401 2.538983 4.658150 3.588874 1.354829 0.000000 6.923499 1.108508 2.187712 2.166788 2.800195 2.820891 2.809902 4.201499 3.247333 3.235119 4.437919 4.402246 4.649264 7.034467 5.245939 5.995109 7.490925 8.803485 0.000000 7.353646 1.110438 2.186947 2.190378 2.919021 2.810402 3.667848 4.288944 4.502074 4.837840 6.050929 5.957983 6.060596 7.798379 6.439128 6.982004 8.293586 9.631538 1.777224 0.000000 7.271961 2.175924 1.109330 2.858026 2.176963 4.270605 3.550111 5.346412 4.036504 4.773677 5.724225 5.687574 5.859043 7.813310 6.315423 6.922997 8.717739 10.064250 3.093810 2.484952 0.000000 6.616946 2.170639 1.108836 2.712001 2.176385 4.189684 2.845430 5.140015 2.689935 3.213022 3.986410 3.955588 4.255971 6.851233 4.926863 5.739351 7.785090 9.103730 2.586110 3.088859 1.774657 0.000000 4.555835 2.171271 2.801720 1.110234 4.195946 2.178625 4.574124 2.743368 4.343130 4.082399 4.554541 3.784689 3.406430 4.842537 3.472761 3.947017 5.567997 6.918843 2.489153 3.095761 3.238880 2.487243 0.000000 5.111568 2.186076 2.779604 1.110359 4.279288 2.181633 5.161698 2.859520 5.343917 5.440795 6.120126 5.487583 5.128076 5.836355 5.047581 5.269687 6.568223 7.907453 3.088863 2.573661 2.620604 2.960290 1.776686 0.000000 9.105112 3.542534 2.174820 4.741127 1.109368 6.089369 2.184405 7.308972 2.858271 4.105223 5.197386 5.781156 6.426011 9.357427 7.305817 8.206857 10.268306 11.586319 3.833621 3.875711 2.448835 2.510660 4.861365 4.882515 0.000000 9.292959 2.868345 2.191374 4.335745 1.109041 5.385200 2.181621 6.803554 3.491880 4.506163 5.875458 6.373287 6.926663 9.603446 7.711368 8.536065 10.308921 11.648913 3.113418 2.738007 2.535516 3.098234 4.802274 4.587572 1.776909 0.000000 5.596101 2.759262 4.224824 2.178327 5.242439 1.109169 5.324123 2.177728 5.508211 5.038211 5.798559 5.176732 4.849570 5.766541 4.831646 5.125432 5.825423 7.083249 2.539566 3.024323 4.772137 4.436951 2.577323 3.092592 6.226693 5.436829 0.000000 5.883779 2.881239 4.285805 2.182508 5.423237 1.108949 5.958553 2.184157 6.406851 6.252304 7.116602 6.509128 6.128925 6.468067 5.970292 6.076148 6.637568 7.898356 3.256045 2.659850 4.433785 4.752976 3.093146 2.494734 6.338158 5.393027 1.775650 0.000000 10.081319 4.220178 3.541150 5.622509 2.177577 6.628493 1.109438 7.970347 2.161382 3.262914 4.614629 5.622792 6.550746 10.032557 7.669315 8.735147 10.703258 11.967510 3.837492 4.528731 4.339678 3.815702 5.678734 6.186817 2.449744 2.501809 6.342776 6.934929 0.000000 8.907801 2.970256 2.944421 4.339298 2.201722 5.098529 1.106395 6.470130 2.152677 2.656339 4.182619 4.879748 5.630392 8.844605 6.622319 7.612268 9.350350 10.616530 2.287420 3.310618 3.943820 3.317891 4.471062 5.104147 3.098598 2.482300 4.675883 5.428602 1.776886 0.000000 4.289285 4.786513 6.089155 3.540075 7.382381 2.209233 7.690212 1.105430 7.722364 7.182597 7.604853 6.598172 5.824969 4.780494 5.174156 4.834125 4.555171 5.681709 4.920906 4.969458 6.314686 6.160588 3.784736 3.852196 8.246200 7.592782 2.546071 2.521612 8.750452 7.157861 0.000000 3.537182 4.303233 5.294847 2.820281 6.758633 2.198359 7.351761 1.107736 7.340459 7.010764 7.388474 6.351950 5.547937 4.447189 4.862136 4.498432 4.770802 5.999182 4.786819 4.581513 5.277992 5.290774 3.040352 2.659372 7.455806 7.046912 3.105518 2.567551 8.432254 7.058173 1.788336 0.000000 3.125688 4.228399 5.270455 2.842568 6.627756 2.184385 6.849394 1.108555 6.582696 5.959362 6.146587 5.005472 4.130408 3.416606 3.423483 3.164463 3.590914 4.903376 4.321407 4.796891 5.599537 5.046316 2.560308 3.271354 7.384493 7.084983 2.505035 3.099391 7.951616 6.484839 1.790054 1.799604 0.000000 8.633616 4.392065 3.402932 5.267036 2.886053 6.516292 2.233401 7.500728 1.102606 2.123498 2.774938 3.760682 4.751246 8.454187 5.947969 7.080109 9.343984 10.548043 4.132367 5.203487 4.203930 2.861871 4.840419 5.764004 2.759305 3.906409 6.365717 7.155285 2.599182 3.122797 8.435519 7.867429 7.180579 0.000000 7.691480 3.710251 3.918446 4.379972 3.903033 4.970054 2.778675 5.938066 2.129261 1.099568 2.233782 2.825957 3.674488 7.271007 4.808355 5.917004 7.698149 8.858598 2.786190 4.518077 5.019048 3.626169 3.972463 5.347986 4.617064 4.601491 4.350239 5.712717 3.546156 2.427621 6.606371 6.684689 5.555652 3.102386 0.000000 7.830931 5.544748 4.973450 5.895347 5.001836 6.919181 4.195034 7.516184 2.681703 2.171764 1.107767 2.123548 3.272570 7.274977 4.597463 5.816381 8.120621 9.157590 5.097918 6.563829 5.822883 4.096171 5.082096 6.523741 5.062049 6.049529 6.645274 7.819000 4.709183 4.664096 8.392756 7.982978 6.865526 2.438488 3.129209 0.000000 8.070090 5.896612 5.750096 6.229853 5.757041 6.911232 4.635241 7.488117 3.299960 2.179920 1.109524 2.119031 3.277082 7.297257 4.610080 5.835702 7.832062 8.783906 5.162856 6.860754 6.748190 5.040030 5.452916 7.073781 6.092872 6.671862 6.376634 7.835954 5.143366 4.715721 8.191920 8.165235 6.784731 3.579592 2.585515 1.778765 0.000000 2.045706 7.883138 8.286205 6.568953 9.617468 6.572238 9.715027 5.436327 8.824422 8.022963 7.303334 5.835057 4.611599 1.104603 3.280379 2.125746 2.159909 2.648531 7.963402 8.739973 8.539927 7.534409 5.718571 6.689954 10.019238 10.410218 6.837935 7.509099 10.765191 9.681554 5.847788 5.402656 4.494388 8.999705 8.039669 7.664201 7.777461 0.000000 2.890081 6.976147 7.916046 5.686317 9.193678 4.999845 9.142236 3.771875 8.555448 7.607850 7.293238 5.927919 4.803973 2.229480 3.652177 2.783375 1.099741 2.136219 6.843792 7.627234 8.334431 7.470956 5.134532 6.113713 9.902433 9.770707 4.970669 5.838578 10.217475 8.757910 3.677541 4.222348 2.920455 9.096441 7.197667 8.038501 7.629020 3.119877 0.000000 0.993917 5.815992 6.471253 4.313854 7.948844 4.122497 8.330147 2.839784 7.844210 7.268598 7.103105 5.756147 4.630641 2.036922 3.469880 2.584552 2.757881 3.944673 6.114587 6.463393 6.571530 6.018400 3.804190 4.272538 8.485946 8.532293 4.677647 4.894956 9.434873 8.188272 3.360708 2.564735 2.221428 8.189659 7.124080 7.597646 7.798818 2.875616 2.774776 0.000000 4.395238 9.456470 10.352669 8.166759 11.613485 7.457542 11.480975 6.164250 10.770994 9.722735 9.176811 7.790042 6.657004 3.540221 5.467025 4.486178 2.142533 1.095508 9.283558 10.113383 10.765989 9.834438 7.573590 8.543295 12.286913 12.229152 7.389848 8.234977 12.533957 11.100254 5.896308 6.491733 5.388720 11.258139 9.336465 9.875739 9.343342 3.742053 2.489028 4.721223 0.000000 3.746817 9.599256 10.249631 8.268993 11.551140 7.878871 11.501134 6.582902 10.642875 9.666191 8.933070 7.483548 6.291074 2.796475 5.009794 3.912466 2.144185 1.096967 9.534653 10.370819 10.586673 9.585215 7.526222 8.513211 12.078561 12.277904 7.966643 8.744540 12.553358 11.295552 6.599266 6.710512 5.697990 10.955476 9.487451 9.450670 9.184473 2.444494 3.120536 4.420844 1.867285 0.000000 C17H24O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:8,18,6,17,4,2,3,5,7,9,10,11,12,13,15,16,14,1/CRV:2.3,4.3,10.3,11.3,13.2,14.2,15.2,16.2/rA:42OCCCCCCCC3C3CC2C2CC2C2C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s1;s13;s14s15;s14;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s11;s14;s17;s1;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5355950 0.1749503 0.1421164 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= 12246 NPrTT= 61176 LenC2= 10609 LenP2D= 33044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.11D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -735.851013169998 -735.968817439052 -0.117804269055 -736.208310584732 -0.239493145679 -736.222666168675 -0.014355583944 -736.234653261271 -0.011987092596 -736.238141156644 -0.003487895374 -736.238461474762 -0.000320318118 -736.238548903237 -0.000087428475 -736.238550700140 -0.000001796903 -736.238570081373 -0.000019381234 -736.238570122649 -0.000000041276 -736.238570263210 -0.000000140561 -736.238570365641 -0.000000102430 -736.238570404922 -0.000000039281 -736.238570409036 -0.000000004115 -736.238570409184 -0.000000000148 -736.238570409219 -0.000000000035 -736.238570409248 -0.000000000028 -736.238570409 18 7.320678770982e+02 -4.080117293171e+03 1.426508574133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957213. IVT= 178162 IEndB= 178162 NGot= 4160749568 MDV= 3819796736 LenX= 3819796736 LenY= 3819744311 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791283. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 6.68D+02 1.44D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 4.79D+02 4.54D+00. 126 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 1.96D+00 1.35D-01. 126 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 5.74D-04 1.80D-03. 58 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 8.52D-08 3.12D-05. 3 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 5.73D-12 1.60D-07. 1 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 9.28D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 566 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.212 -21.260 169.125 3.742 5.420 137.003 559.174 -78.293 288.746 -13.273 29.379 239.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2213S 2017-06-21T05:16:14.000+02:00 -18.76426 -9.98297 -9.93652 -9.93228 -9.92864 -9.92630 -9.92283 -9.91690 -9.91077 -9.90756 -9.90514 -9.89914 -9.89371 -9.88887 -9.88598 -9.88359 -9.88307 -9.88212 -0.92905 -0.75185 -0.73605 -0.72869 -0.71532 -0.70423 -0.68120 -0.66392 -0.64001 -0.62382 -0.59650 -0.55655 -0.54207 -0.52312 -0.51436 -0.51117 -0.49257 -0.47226 -0.44040 -0.43076 -0.42048 -0.41841 -0.41031 -0.40732 -0.39517 -0.38494 -0.37350 -0.36861 -0.36059 -0.35106 -0.34098 -0.33267 -0.33005 -0.31730 -0.31502 -0.30797 -0.30788 -0.29836 -0.29109 -0.28723 -0.28012 -0.27313 -0.26897 -0.26167 -0.24968 -0.23019 -0.22470 -0.21096 -0.21026 -0.06419 -0.05374 -0.02373 -0.01908 0.03664 0.07090 0.07833 0.08283 0.08675 0.09767 0.10001 0.10586 0.11066 0.11602 0.11893 0.12295 0.12889 0.13037 0.13642 0.14106 0.14545 0.15375 0.15816 0.16378 0.16459 0.16663 0.16871 0.17092 0.17680 0.17894 0.18523 0.19026 0.19314 0.19659 0.20580 0.20965 0.21473 0.21745 0.22730 0.22910 0.23470 0.23613 0.24193 0.24533 0.25791 0.26504 0.27254 0.27432 0.27629 0.27987 0.29047 0.29119 0.30819 0.31111 0.31486 0.31862 0.32069 0.32694 0.33058 0.34331 0.34665 0.35478 0.35783 0.36684 0.38828 0.39366 0.39888 0.40552 0.40831 0.41355 0.42172 0.43247 0.44584 0.45170 0.45639 0.46128 0.46573 0.48404 0.49181 0.51188 0.51594 0.52684 0.53263 0.54290 0.55065 0.56029 0.57683 0.58022 0.59128 0.61418 0.63019 0.64318 0.65544 0.66290 0.69534 0.70975 0.72081 0.74797 0.77220 0.80021 0.82555 0.83375 0.85849 0.86688 0.88049 0.90167 0.92071 0.93038 0.94809 0.96321 0.97815 0.98569 1.00352 1.01282 1.02622 1.03261 1.04525 1.05880 1.06852 1.08279 1.08573 1.11245 1.12057 1.12997 1.13899 1.15569 1.16123 1.17903 1.19749 1.20588 1.21661 1.23004 1.25029 1.26296 1.27977 1.31561 1.32897 1.34681 1.35251 1.37449 1.38166 1.50142 1.65614 22.27678 22.42301 22.43496 22.49884 22.53163 22.56616 22.60169 22.61237 22.63961 22.64852 22.66252 22.67613 22.68212 22.68611 22.71642 22.80693 22.86702 41.50127 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 O 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 H H H H -0.422457 -0.382252 -0.360012 -0.343943 -0.407774 -0.362945 -0.479582 -0.699009 -0.154325 -0.161946 -0.576794 0.109423 -0.095047 -0.304718 -0.083167 0.079638 -0.017623 -0.568105 0.196572 0.192474 0.192563 0.207635 0.204400 0.186890 0.198685 0.202776 0.195563 0.197815 0.204425 0.208992 0.220226 0.207646 0.206061 0.225231 0.232585 0.238202 0.241888 0.243584 0.236075 0.348378 0.221079 0.220891 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 O C C C C C C C C C C C C C C C C C -0.074079 0.006794 0.040186 0.047346 -0.006312 0.030432 -0.066164 -0.065076 0.070906 0.070639 -0.096704 0.109423 -0.095047 -0.061134 -0.083167 0.079638 0.218452 -0.126135 0.00000 9.39138412e-01 -4.21272719e-02 -6.92940278e-01 3.11212308e+02 -2.12603797e+01 1.69125426e+02 3.74239671e+00 5.41955206e+00 1.37002720e+02 -13.5742 -5.9177 -0.0007 -0.0006 -0.0006 3.8295 11.4204 15.8502 31.1806 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5089 15.3194 30.6445 41.9992 46.0264 57.8893 73.4952 79.6558 96.0530 105.8821 122.9969 124.7113 159.1345 162.3551 184.7853 212.1096 236.8028 249.1936 264.1266 286.5538 294.2533 316.2114 333.7332 354.9888 358.6132 393.7675 430.0016 453.1292 457.0341 482.6930 503.2407 516.6487 541.9911 652.9549 708.9512 714.9590 736.5995 776.3415 809.3827 841.3360 848.8092 864.1307 887.8386 900.3565 926.1648 929.2073 957.3684 969.8791 978.1456 981.0190 1001.3649 1003.7320 1030.9777 1045.8475 1064.9631 1080.8438 1102.2942 1109.0992 1113.3328 1125.4886 1158.1055 1196.1991 1201.7985 1213.6700 1229.0187 1245.3675 1250.2565 1263.7922 1272.2660 1282.1946 1287.9881 1288.4791 1291.1328 1295.8166 1302.8935 1314.0474 1334.9327 1344.0124 1351.8166 1352.7109 1357.2234 1380.3800 1426.9559 1446.9583 1459.4202 1462.9248 1463.8992 1467.9456 1469.6490 1474.8821 1481.2630 1489.6163 1651.0986 1681.1895 2167.5640 2291.2921 2952.2725 2955.7885 2957.5311 2960.8135 2962.7863 2966.7213 2970.4038 2976.5526 2991.1899 3004.3518 3014.1102 3018.5940 3022.5231 3035.8201 3038.5782 3040.0164 3053.6921 3066.5448 3070.0976 3091.2644 3102.5810 3108.1626 3202.1136 3526.1026 3.9867 4.3302 4.0467 3.7280 3.5424 3.5576 2.1552 3.1899 3.5174 3.1272 2.2584 2.3849 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