Gaussian 09 GINC-KIMIK2019 CBGUSER 000234393 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:10,11,8,18,13,14,15,16,9,7,5,6,12,17,4,3,1,2/E:(1,2)(5,6)(7,8)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:40OOOCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s4;s7;s5;s6;s9;s12;s12;s13;s14;s3s15s16;s3;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9754.inp" -scrdir="/scratch/" chk=000234393.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234393 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 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 4 5 4 6 17 18 7 8 6 10 19 11 20 9 21 22 23 24 25 12 26 27 28 29 30 31 32 33 13 14 15 34 16 35 17 36 17 37 38 39 40 1.4476 1.4471 1.4487 1.4476 1.3804 1.4468 1.5317 1.5178 1.552 1.5197 1.1104 1.5198 1.1104 1.533 1.107 1.1094 1.0974 1.095 1.0979 1.5033 1.1127 1.1084 1.0944 1.0977 1.099 1.0973 1.0994 1.0944 1.4088 1.3996 1.3892 1.0901 1.3998 1.0896 1.4108 1.0871 1.3984 1.0838 1.0936 1.0978 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 17 1 1 1 2 2 7 1 1 1 6 6 10 2 2 2 5 5 11 4 4 4 9 9 21 4 4 4 23 23 24 7 7 7 12 12 26 5 5 5 28 28 29 6 6 6 31 31 32 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 3 3 15 3 3 3 38 38 39 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 6 18 2 7 8 7 8 8 6 10 19 10 19 19 5 11 20 11 20 20 9 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 15 16 16 38 39 40 39 40 40 110.9927 111.1023 117.7615 105.8067 110.4914 107.4021 106.4395 109.9068 116.32 104.1815 109.2704 103.5489 113.4567 113.6732 111.8354 104.3126 109.0058 103.6887 113.4317 113.6886 111.8435 111.8357 109.5777 108.8849 111.0255 110.0452 105.2437 110.8201 111.7882 110.6322 108.6198 107.4005 107.4124 110.8908 109.0701 110.2303 110.76 110.5319 105.2038 111.9554 111.9018 110.3204 108.1444 107.9148 106.3625 111.9026 110.2383 111.9392 106.4277 108.1731 107.9245 120.0547 120.5121 119.4317 120.7567 119.6039 119.6394 121.0013 119.8958 119.1029 118.6406 121.8606 119.4987 118.4025 119.8857 121.7117 112.5471 125.6861 121.7668 110.3633 101.8108 110.3638 110.9719 111.9283 110.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 4 4 4 18 18 17 17 17 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 1 1 1 10 10 10 19 19 19 1 1 1 6 6 6 19 19 19 2 2 2 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 7 7 26 26 27 27 9 9 14 14 9 9 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 4 4 4 6 6 6 17 17 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 7 8 6 10 19 1 7 8 5 11 20 15 16 38 39 40 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 25 2 11 20 2 11 20 2 11 20 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 26 27 12 26 27 12 26 27 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 3 16 3 16 3 15 3 15 8.438 -106.3834 125.7977 -16.9842 104.5685 -136.1206 4.62 122.1921 -111.0444 -14.6091 106.8529 -133.8773 -179.9796 0.02 -62.137 179.9817 62.1033 -59.4023 177.0427 62.423 -173.8245 62.6205 -51.9992 63.354 -60.2009 -174.8207 44.2404 165.5644 -74.775 158.8919 -79.7841 39.8765 -80.1152 41.2089 160.8695 18.7584 -99.7232 131.0074 -99.9736 141.5448 12.2754 130.7596 12.278 -116.9915 172.3082 -66.094 52.113 -71.9308 49.667 167.874 58.2635 179.8613 -61.9317 -67.813 50.4223 170.5632 47.9242 166.1595 -73.6995 178.1253 -63.6394 56.5015 172.5696 50.3361 -64.6959 -64.6957 173.0708 58.0389 51.4137 -70.8198 174.1482 -91.6919 87.8568 29.5518 -150.8996 145.7484 -34.7029 179.7773 -0.2239 0.2237 -179.7774 -179.7758 0.1686 -0.2243 179.7201 -0.0997 179.8753 179.9015 -0.1235 0.1007 -179.9249 -179.8442 0.1302 179.9733 -0.0264 -0.0023 179.998 -179.9733 0.0263 0.0528 -179.9476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10024 LenP2D= 31946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.07D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00191 0.00338 0.00367 0.00440 0.00510 0.00638 0.01073 0.01187 0.01497 0.01953 0.01995 0.02020 0.02065 0.02091 0.02094 0.02099 0.02103 0.02145 0.03423 0.03958 0.03989 0.04219 0.04814 0.04844 0.04895 0.05344 0.05557 0.05628 0.05711 0.05751 0.05754 0.05806 0.05905 0.07203 0.07975 0.08539 0.09192 0.09621 0.09847 0.09972 0.10593 0.12373 0.12730 0.13263 0.14655 0.15655 0.15797 0.15981 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16020 0.16040 0.16056 0.16109 0.16321 0.16494 0.17016 0.18394 0.19661 0.21685 0.22040 0.22359 0.23000 0.24130 0.24719 0.25048 0.25645 0.28668 0.29098 0.30136 0.30474 0.30640 0.31315 0.32294 0.32356 0.32569 0.32601 0.32730 0.32912 0.32975 0.33289 0.33768 0.33839 0.33943 0.33950 0.34065 0.34134 0.34230 0.34314 0.34334 0.34396 0.34402 0.34489 0.34799 0.34857 0.35144 0.35622 0.35857 0.37185 0.38441 0.39768 0.41429 0.41646 0.44846 0.45239 0.45581 0.48116 0.50239 RFO step: Lambda=-1.67229301D-08. 1 2 0.00149637 0.00000097 0.00000063 0.00000002 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.81217 2.81178 2.81101 2.81089 2.65869 2.76522 2.91477 2.89792 2.93590 2.90337 2.08860 2.90331 2.08859 2.93433 2.09165 2.08749 2.08515 2.08632 2.08163 2.87562 2.09091 2.09108 2.09134 2.08654 2.08588 2.08682 2.08548 2.09141 2.68706 2.67358 2.65848 2.07359 2.67381 2.07394 2.67863 2.06830 2.67621 2.06807 2.09365 2.07881 2.09366 1.89937 1.90041 2.04749 1.84432 1.94022 1.88105 1.86576 1.93469 1.99261 1.80091 1.96037 1.83173 1.99410 1.94231 1.92478 1.80410 1.95445 1.83443 1.99072 1.94352 1.92733 1.98889 1.89039 1.88495 1.92168 1.90905 1.86449 1.92778 1.92367 1.92158 1.90094 1.89099 1.89824 1.95043 1.88495 1.91224 1.92862 1.91425 1.87145 1.92378 1.94463 1.92320 1.88786 1.88729 1.89569 1.94070 1.92266 1.92597 1.89537 1.88850 1.88939 2.10952 2.11848 2.05463 2.12004 2.08246 2.08066 2.12620 2.08161 2.07537 2.09089 2.12252 2.06977 2.08170 2.08635 2.11513 2.01329 2.17698 2.09291 1.94437 1.83582 1.94485 1.91380 1.91005 1.91363 0.19554 -1.82241 2.26487 -0.46515 1.69071 -2.50101 0.17283 2.24107 -1.86044 -0.45159 1.69896 -2.49120 3.13843 -0.00680 -1.06522 -3.13745 1.07346 -1.09667 3.04146 1.02821 -3.10133 1.03680 -0.97645 1.03580 -1.10926 -3.12251 0.98075 3.08216 -1.10694 2.99122 -1.19055 0.90353 -1.18381 0.91760 3.01168 0.55052 -1.57586 2.51166 -1.58287 2.57393 0.37826 2.50640 0.38002 -1.81565 2.96991 -1.21723 0.88830 -1.26965 0.82640 2.93192 0.93344 3.02948 -1.14818 -1.21618 0.88600 2.97126 0.82505 2.92723 -1.27070 3.02921 -1.15180 0.93345 3.03338 0.90854 -1.12446 -1.12191 3.03644 1.00343 0.92188 -1.20296 3.04722 -1.50161 1.60299 0.59787 -2.58072 2.65740 -0.52119 3.10442 -0.04420 -0.00149 3.13307 -3.10331 0.04185 0.00241 -3.13561 -0.00147 3.13601 -3.13604 0.00144 -0.00034 -3.13857 3.13769 -0.00053 -3.14146 0.00359 0.00413 -3.13401 -3.14049 -0.00269 -0.00232 3.13547 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 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 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0.00002 -0.00004 -0.00002 0.00007 0.00000 0.00003 -0.00004 -0.00010 -0.00008 0.00062 0.00062 0.00070 0.00070 0.00064 0.00063 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00018 -0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00009 -0.00007 -0.00004 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00007 0.00010 -0.00001 -0.00010 0.00010 -0.00015 -0.00007 0.00008 0.00013 0.00005 0.00002 -0.00003 0.00006 0.00002 -0.00012 0.00003 0.00000 -0.00007 -0.00005 0.00011 -0.00003 0.00020 -0.00003 0.00004 -0.00010 -0.00003 -0.00010 0.00000 0.00010 0.00001 -0.00003 -0.00005 -0.00002 -0.00007 0.00004 0.00003 0.00011 -0.00003 -0.00008 -0.00002 0.00014 0.00002 -0.00004 -0.00003 -0.00007 0.00002 0.00005 0.00000 -0.00004 -0.00003 -0.00001 0.00004 -0.00006 0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00004 -0.00002 0.00003 -0.00002 0.00002 -0.00006 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00015 -0.00007 -0.00019 0.00023 0.00035 0.00020 0.00000 0.00003 0.00019 0.00013 0.00010 0.00002 -0.00009 -0.00007 0.00011 0.00012 0.00013 0.00015 0.00016 0.00027 0.00026 0.00027 0.00038 0.00012 0.00014 0.00025 0.00002 0.00005 0.00009 -0.00014 -0.00011 -0.00007 -0.00008 -0.00005 -0.00001 -0.00024 -0.00023 -0.00025 -0.00033 -0.00033 -0.00034 -0.00024 -0.00023 -0.00025 0.00065 0.00067 0.00068 0.00077 0.00079 0.00080 0.00075 0.00077 0.00078 0.00043 0.00043 0.00045 0.00044 0.00044 0.00046 0.00053 0.00053 0.00055 0.00059 0.00047 0.00053 0.00062 0.00050 0.00056 0.00042 0.00030 0.00036 0.00163 0.00161 0.00171 0.00169 0.00165 0.00164 -0.00006 -0.00008 -0.00005 -0.00007 0.00008 0.00003 0.00006 0.00001 -0.00001 0.00003 0.00001 0.00005 -0.00001 0.00000 0.00003 0.00005 0.00008 0.00006 0.00004 0.00002 -0.00007 -0.00004 -0.00008 -0.00006 2.81235 2.81174 2.81099 2.81090 2.65869 2.76520 2.91468 2.89785 2.93587 2.90335 2.08862 2.90330 2.08859 2.93434 2.09166 2.08750 2.08515 2.08633 2.08163 2.87563 2.09093 2.09107 2.09134 2.08655 2.08589 2.08682 2.08549 2.09141 2.68705 2.67358 2.65851 2.07359 2.67383 2.07393 2.67864 2.06829 2.67618 2.06807 2.09365 2.07882 2.09366 1.89944 1.90050 2.04748 1.84422 1.94031 1.88090 1.86569 1.93476 1.99274 1.80096 1.96039 1.83169 1.99416 1.94234 1.92466 1.80414 1.95445 1.83436 1.99068 1.94363 1.92731 1.98909 1.89036 1.88499 1.92158 1.90902 1.86439 1.92777 1.92377 1.92159 1.90090 1.89093 1.89822 1.95036 1.88499 1.91227 1.92873 1.91422 1.87137 1.92375 1.94477 1.92322 1.88781 1.88727 1.89562 1.94072 1.92271 1.92597 1.89534 1.88848 1.88938 2.10955 2.11842 2.05465 2.12003 2.08250 2.08064 2.12620 2.08158 2.07540 2.09086 2.12251 2.06981 2.08169 2.08638 2.11511 2.01331 2.17692 2.09294 1.94437 1.83584 1.94485 1.91378 1.91005 1.91360 0.19539 -1.82248 2.26468 -0.46492 1.69106 -2.50081 0.17283 2.24110 -1.86024 -0.45146 1.69906 -2.49117 3.13834 -0.00687 -1.06511 -3.13734 1.07358 -1.09652 3.04162 1.02849 -3.10107 1.03707 -0.97607 1.03592 -1.10912 -3.12226 0.98078 3.08221 -1.10685 2.99109 -1.19067 0.90346 -1.18388 0.91755 3.01167 0.55028 -1.57609 2.51141 -1.58320 2.57361 0.37792 2.50616 0.37979 -1.81590 2.97056 -1.21656 0.88898 -1.26888 0.82719 2.93273 0.93419 3.03026 -1.14739 -1.21575 0.88643 2.97170 0.82549 2.92767 -1.27025 3.02973 -1.15127 0.93400 3.03397 0.90901 -1.12394 -1.12129 3.03693 1.00399 0.92230 -1.20266 3.04758 -1.49998 1.60460 0.59957 -2.57903 2.65906 -0.51955 3.10436 -0.04429 -0.00154 3.13301 -3.10324 0.04188 0.00247 -3.13560 -0.00148 3.13603 -3.13603 0.00148 -0.00036 -3.13857 3.13772 -0.00049 -3.14138 0.00364 0.00417 -3.13399 -3.14056 -0.00274 -0.00240 3.13542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.007569 0.001496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.371154e-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 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 4 5 4 6 17 18 7 8 6 10 19 11 20 9 21 22 23 24 25 12 26 27 28 29 30 31 32 33 13 14 15 34 16 35 17 36 17 37 38 39 40 1.4881 1.4879 1.4875 1.4875 1.4069 1.4633 1.5424 1.5335 1.5536 1.5364 1.1052 1.5364 1.1052 1.5528 1.1069 1.1047 1.1034 1.104 1.1015 1.5217 1.1065 1.1066 1.1067 1.1042 1.1038 1.1043 1.1036 1.1067 1.4219 1.4148 1.4068 1.0973 1.4149 1.0975 1.4175 1.0945 1.4162 1.0944 1.1079 1.1001 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 17 1 1 1 2 2 7 1 1 1 6 6 10 2 2 2 5 5 11 4 4 4 9 9 21 4 4 4 23 23 24 7 7 7 12 12 26 5 5 5 28 28 29 6 6 6 31 31 32 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 3 3 15 3 3 3 38 38 39 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 6 18 2 7 8 7 8 8 6 10 19 10 19 19 5 11 20 11 20 20 9 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 15 16 16 38 39 40 39 40 40 108.8259 108.8855 117.3125 105.6716 111.1663 107.7763 106.9001 110.8494 114.1683 103.1846 112.3208 104.9502 114.2538 111.2864 110.2818 103.3676 111.9816 105.1048 114.0601 111.3552 110.4281 113.9548 108.3116 107.9999 110.1039 109.3808 106.8277 110.4535 110.2182 110.0986 108.9156 108.3457 108.7611 111.7515 107.9999 109.5631 110.5018 109.6786 107.2265 110.2242 111.4191 110.1911 108.1662 108.1339 108.6153 111.1938 110.1603 110.3502 108.5968 108.2033 108.2542 120.8664 121.3797 117.7214 121.4692 119.3165 119.2132 121.8225 119.2674 118.9098 119.7989 121.6115 118.5892 119.2727 119.5391 121.1879 115.353 124.7318 119.9149 111.4044 105.1846 111.4315 109.6525 109.4375 109.6427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 6 6 6 4 4 4 18 18 17 17 17 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 1 1 1 10 10 10 19 19 19 1 1 1 6 6 6 19 19 19 2 2 2 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 7 7 26 26 27 27 9 9 14 14 9 9 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 5 5 5 4 4 4 6 6 6 17 17 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 7 8 6 10 19 1 7 8 5 11 20 15 16 38 39 40 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 25 2 11 20 2 11 20 2 11 20 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 26 27 12 26 27 12 26 27 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 3 16 3 16 3 15 3 11.2035 -104.4164 129.7672 -26.6512 96.8704 -143.297 9.9022 128.4038 -106.5951 -25.8743 97.3434 -142.7351 179.8188 -0.3898 -61.0327 -179.7628 61.5045 -62.8343 174.2629 58.9122 -177.6929 59.4043 -55.9464 59.3468 -63.556 -178.9066 56.1929 176.5947 -63.4231 171.3845 -68.2136 51.7685 -67.8272 52.5746 172.5568 31.5425 -90.2902 143.9072 -90.6919 147.4754 21.6729 143.606 21.7734 -104.0292 170.1633 -69.7421 50.8957 -72.7456 47.349 167.9868 53.4819 173.5766 -65.7857 -69.6818 50.764 170.2404 47.2719 167.7177 -72.8059 173.5607 -65.9935 53.4829 173.8001 52.0558 -64.427 -64.2808 173.9749 57.4922 52.8199 -68.9244 174.5929 -86.0357 91.8446 34.2553 -147.8644 152.258 -29.8618 177.8702 -2.5325 -0.0855 179.5118 -177.8067 2.3979 0.1379 -179.6574 -0.0843 179.68 -179.682 0.0823 -0.0196 -179.8266 179.7765 -0.0306 -179.9921 0.2056 0.2364 -179.5658 -179.9369 -0.1543 -0.1331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:10,11,8,18,13,14,15,16,9,7,5,6,12,17,4,3,1,2/E:(1,2)(5,6)(7,8)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:40OOOCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s4;s7;s5;s6;s9;s12;s12;s13;s14;s3s15s16;s3;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310108 0.000000 8.238022 8.584019 0.000000 1.447568 1.448686 7.862193 0.000000 1.447128 2.369619 8.979224 2.385490 0.000000 2.367144 1.447608 9.415769 2.388376 1.552001 0.000000 2.448279 2.387650 6.369762 1.531736 3.352423 3.445644 0.000000 2.390232 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AuxInfo=1/0/N:10,11,8,18,13,14,15,16,9,7,5,6,12,17,4,3,1,2/E:(1,2)(5,6)(7,8)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:40OOOCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s4;s7;s5;s6;s9;s12;s12;s13;s14;s3s15s16;s3;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371325 0.000000 8.460834 8.718383 0.000000 1.488138 1.487521 8.000169 0.000000 1.487928 2.386381 9.171796 2.420233 0.000000 2.383731 1.487459 9.687127 2.420249 1.553614 0.000000 2.500248 2.434295 6.482568 1.542431 3.381968 3.547247 0.000000 2.441240 2.487598 8.743905 1.533512 3.561359 3.392738 2.582166 0.000000 3.080027 3.855271 5.777773 2.595203 4.281570 4.817794 1.552780 3.129023 0.000000 2.512150 3.240279 8.500243 3.315701 1.536399 2.595240 3.658937 4.716319 4.481038 0.000000 3.230262 2.506739 11.068937 3.315896 2.592372 1.536363 4.711675 3.681772 5.875972 3.891843 0.000000 4.420400 4.973102 4.257210 3.933127 5.431784 5.973091 2.545198 4.568503 1.521715 5.268533 7.179515 0.000000 4.876032 5.624620 3.688387 4.707876 5.646367 6.393825 3.363969 5.612608 2.560802 5.108285 7.732275 1.421933 0.000000 5.579365 5.772222 3.765664 4.827550 6.626429 6.958605 3.417856 5.207846 2.561121 6.540692 8.102098 1.414795 2.427995 0.000000 6.257050 6.832947 2.386735 6.025026 6.940197 7.634335 4.598898 6.920947 3.860634 6.252379 9.022472 2.467705 1.406808 2.814958 0.000000 6.832890 6.963523 2.501071 6.128109 7.773644 8.125082 4.646986 6.602193 3.869910 7.486114 9.352021 2.472796 2.822879 1.414920 2.452970 0.000000 7.118157 7.426887 1.406917 6.636250 7.906163 8.420865 5.129736 7.347904 4.374770 7.356942 9.762996 2.853589 2.443422 2.442779 1.417472 1.416189 0.000000 9.491198 9.560027 1.463293 8.866904 10.271484 10.654816 7.339160 9.460846 6.650745 9.705546 11.986504 5.156821 4.893631 4.302243 3.724636 2.888423 2.451513 0.000000 2.069779 3.292169 10.074948 3.257788 1.105239 2.209525 4.355687 4.103559 5.077713 2.181586 2.647260 6.291548 6.470763 7.525482 7.784842 8.697357 8.807579 11.209298 0.000000 3.292030 2.071441 9.824596 3.256331 2.210388 1.105232 4.078529 4.359859 5.457531 2.652442 2.183412 6.428581 6.709234 7.389032 7.839761 8.441089 8.639188 10.803352 2.861996 0.000000 3.438713 2.646132 6.427302 2.162636 4.212387 4.014050 1.106853 2.844776 2.194941 4.518880 5.090242 2.835263 3.829365 3.257660 4.867365 4.434790 5.119157 7.101541 5.218594 4.433337 0.000000 2.717673 2.611452 6.230393 2.156939 3.179783 3.461290 1.104653 3.508378 2.183987 3.002793 4.851106 2.733137 3.087786 3.749845 4.246513 4.761623 4.962420 7.214100 4.229172 3.741601 1.775755 0.000000 2.660794 3.440706 8.563592 2.179858 4.028436 4.218103 2.908016 1.103415 2.872683 5.110512 4.512177 4.340296 5.406516 4.994746 6.728218 6.407532 7.157779 9.287214 4.445681 5.225222 3.326673 3.882712 0.000000 3.409767 2.812869 8.627620 2.177332 4.430202 4.001404 2.786858 1.104035 3.390354 5.479577 4.285704 4.642476 5.835677 4.993490 7.035724 6.355724 7.259971 9.193791 5.076674 4.833116 2.604932 3.789728 1.796175 0.000000 2.714089 2.680207 9.817890 2.173945 3.560716 3.214850 3.522355 1.101550 4.164223 4.937854 3.036826 5.630846 6.606246 6.308441 7.940769 7.700727 8.422949 10.553822 3.873647 4.245549 3.795852 4.316332 1.787756 1.792927 0.000000 2.666910 4.111302 6.245293 2.761387 3.901842 4.765563 2.167306 3.360035 1.106462 4.071619 5.786924 2.172389 2.726852 3.413796 4.110740 4.608428 4.882351 7.255335 4.536278 5.467681 3.088608 2.553020 2.933155 3.923284 4.246863 0.000000 3.526813 4.218826 6.268639 2.881919 4.883029 5.281522 2.187755 2.832978 1.106554 5.342882 6.120795 2.161975 3.422128 2.698900 4.601839 4.096579 4.872132 6.964402 5.592091 6.036839 2.511967 3.095154 2.355916 2.931569 3.893414 1.781546 0.000000 3.458376 3.913714 9.332079 4.263385 2.181942 2.958263 4.690379 5.622329 5.581123 1.106690 4.078724 6.318584 6.065691 7.575889 7.121903 8.463497 8.258690 10.561443 2.484253 2.699730 5.471583 3.982577 6.084937 6.378058 5.704597 5.170040 6.441104 0.000000 2.871416 3.001894 7.727623 3.198924 2.195152 2.781213 3.158995 4.717605 4.135940 1.104151 4.271456 4.718348 4.543923 5.897235 5.593309 6.755584 6.619916 8.890226 3.105532 2.642288 3.875816 2.285525 5.195323 5.297092 5.108766 3.966377 5.073825 1.790491 0.000000 2.707718 4.044986 8.167598 3.744853 2.179350 3.532871 3.906874 5.068637 4.349906 1.103799 4.733714 5.040842 4.698857 6.405170 5.834998 7.299121 7.050386 9.447447 2.561108 3.734525 4.896131 3.273864 5.235381 5.903049 5.378397 3.724024 5.254303 1.789841 1.793212 0.000000 2.983293 2.861509 11.151998 3.195318 2.773119 2.192396 4.718047 3.188575 5.661354 4.264933 1.104296 7.079068 7.724564 8.000155 9.074649 9.320665 9.799684 12.055895 2.632921 3.104965 5.169730 5.050218 3.861357 3.922291 2.354722 5.491390 5.757847 4.612614 4.748233 4.916169 0.000000 4.033390 2.699302 11.417270 3.742317 3.529999 2.178768 5.062060 3.919555 6.332810 4.735702 1.103588 7.596722 8.258681 8.371292 9.503955 9.610282 10.122701 12.236673 3.729357 2.564037 5.209849 5.271066 4.880289 4.259436 3.242708 6.414677 6.489487 4.914057 4.925579 5.649482 1.792950 0.000000 3.905738 3.455556 11.839327 4.264496 2.957213 2.183545 5.615607 4.716135 6.751047 4.080204 1.106729 8.026146 8.448789 9.027984 9.727852 10.247222 10.560755 12.822263 2.695386 2.488499 6.067916 5.618812 5.466647 5.377885 4.038368 6.550261 7.069699 3.984648 4.619757 4.912486 1.791060 1.791062 0.000000 4.387869 5.431957 4.551833 4.536403 5.018029 5.961283 3.419807 5.586783 2.762537 4.339189 7.313289 2.180343 1.097299 3.425022 2.165641 3.920138 3.433916 5.854124 5.756893 6.264683 4.135756 2.965517 5.387519 6.000715 6.479458 2.531369 3.754038 5.256726 3.912369 3.782144 7.317144 7.955505 7.922797 0.000000 5.692647 5.702469 4.662377 4.757126 6.832209 7.001185 3.515003 4.838220 2.765303 6.974315 7.997455 2.173546 3.426036 1.097479 3.912402 2.169758 3.432407 4.954123 7.715509 7.507915 3.141791 4.108935 4.625934 4.442309 5.927560 3.736204 2.490331 8.027295 6.367734 6.939640 7.829611 8.163795 8.992634 4.336907 0.000000 6.841989 7.511534 2.562518 6.771733 7.376549 8.168047 5.409969 7.776753 4.748227 6.498471 9.601305 3.466149 2.188874 3.909268 1.094497 3.434953 2.166088 4.022269 8.172112 8.290870 5.760776 4.901151 7.592907 7.969983 8.754830 4.833590 5.564475 7.262202 5.870178 5.990921 9.702088 10.141267 10.219337 2.516175 5.006644 0.000000 7.726025 7.690353 2.793159 6.901803 8.696799 8.937231 5.454139 7.233968 4.734434 8.476792 10.111243 3.454472 3.917095 2.174049 3.452762 1.094376 2.192809 2.586848 9.635893 9.250190 5.076587 5.654677 7.049306 6.848628 8.330107 5.546360 4.783783 9.452567 7.717184 8.342189 10.071842 10.283552 11.049390 5.014368 2.485038 4.346967 0.000000 9.430317 9.227812 2.133544 8.660393 10.169068 10.392563 7.132645 9.239468 6.634301 9.653832 11.705171 5.204728 5.120632 4.225187 4.091875 2.873053 2.773761 1.107913 11.160168 10.492468 6.742114 7.024848 9.174660 8.868931 10.320873 7.369328 6.921563 10.495047 8.767969 9.521305 11.829532 11.862085 12.568374 6.122343 4.745302 4.519462 2.382067 0.000000 10.424284 10.509818 2.048079 9.852821 11.142522 11.557922 8.318781 10.505827 7.649540 10.477968 12.926956 6.138315 5.719026 5.369358 4.434640 3.961847 3.330104 1.100061 12.073960 11.652869 8.107721 8.114342 10.336465 10.261047 11.594501 8.198520 8.012386 11.283633 9.653441 10.187637 13.029686 13.192884 13.729801 6.599901 6.051072 4.491890 3.680550 1.804824 0.000000 9.626580 9.814758 2.133883 8.996583 10.540078 10.953323 7.510801 9.430787 6.653446 10.097987 12.215079 5.210139 5.126180 4.228448 4.096301 2.874878 2.777531 1.107919 11.441034 11.205077 7.279981 7.533735 9.153166 9.143202 10.532221 7.250535 6.810708 11.017725 9.347439 9.800707 12.188329 12.469792 13.090999 6.126373 4.745912 4.521426 2.377421 1.808843 1.804720 0.000000 1.1146178 0.1483700 0.1398835 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= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 9957 LenP2D= 31679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.46D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -809.005233344639 -809.130896237835 -0.125662893196 -809.356929625205 -0.226033387371 -809.363331073955 -0.006401448750 -809.377770390968 -0.014439317014 -809.378567534275 -0.000797143307 -809.378597496209 -0.000029961934 -809.378603099529 -0.000005603320 -809.378680144200 -0.000077044671 -809.378680313839 -0.000000169640 -809.378680428528 -0.000000114688 -809.378680564206 -0.000000135678 -809.378680570505 -0.000000006299 -809.378680570735 -0.000000000230 -809.378680570811 -0.000000000075 -809.378680570789 0.000000000021 -809.378680571 16 8.062056786379e+02 -4.552289763148e+03 1.604454285368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37381726e-01 1.54274236e-01 -2.45821985e-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 8 8 8 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 0.004066228 0.003583521 0.023061952 0.007590595 0.012096272 -0.019511384 0.008519917 -0.008050155 -0.000947975 0.006346012 0.005460007 -0.004915049 -0.004128284 -0.011213182 -0.001660130 -0.010185779 -0.004170759 -0.003190902 0.001157623 0.001227429 -0.002044960 0.001117370 0.009434053 0.005276434 -0.003064548 0.001131988 0.010271099 0.003377465 -0.008509305 0.002996872 -0.007569105 0.003907034 -0.004532558 -0.007662250 0.003985082 0.007146813 -0.004905537 -0.003347470 0.001191887 -0.001067582 0.003954506 -0.000813302 -0.000795979 0.000921200 -0.000606236 0.003394786 0.003464871 -0.002137895 -0.000975881 -0.013170867 0.002258833 0.003845279 -0.012980822 0.001005103 -0.001799363 -0.003397709 -0.007728881 -0.005359515 -0.004222816 0.005542901 -0.000627368 0.001667588 0.001504574 -0.001968924 0.000981209 0.002964952 0.002784023 -0.000350981 0.003512455 0.003740925 0.004019202 -0.003213181 -0.003275344 -0.002020827 -0.000867884 0.001042041 0.000659706 -0.004685418 0.000417226 0.000758865 -0.002351818 -0.005184175 -0.005031040 -0.003094464 0.001854127 0.002472805 -0.004626777 -0.000444456 -0.001262416 0.004157559 0.001172510 0.000718978 0.005859384 0.000138018 0.000615616 -0.003961593 -0.005386858 -0.005922641 -0.000040577 -0.003481649 -0.002455152 0.002020633 -0.002044631 0.004578538 0.000520603 0.002980686 -0.003641723 -0.000133168 0.005292066 0.004413437 -0.002079541 0.001077984 0.006462746 -0.006988500 0.006074172 0.005149738 -0.002480376 0.003938176 0.008083475 0.003320515 0.023061952 0.005428268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.391313744813 -809.391350022201 -0.000036277388 -809.391350079226 -0.000000057024 -809.391350155621 -0.000000076395 -809.391350179956 -0.000000024335 -809.391350181041 -0.000000001085 -809.391350181101 -0.000000000059 -809.391350181111 -0.000000000011 -809.391350181 8 8.053037816630e+02 -4.514078081041e+03 1.585920530089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 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 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 -18.786058 -18.760753 -18.759355 -9.995595 -9.956642 -9.954543 -9.954054 -9.946918 -9.902086 -9.900808 -9.899719 -9.898172 -9.896154 -9.891330 -9.888821 -9.888758 -9.888171 -9.881574 -0.971451 -0.961003 -0.885600 -0.771352 -0.740492 -0.705394 -0.675161 -0.669149 -0.662398 -0.647613 -0.621338 -0.582686 -0.562978 -0.546440 -0.537859 -0.514558 -0.497749 -0.472739 -0.438745 -0.429502 -0.425059 -0.417085 -0.407701 -0.406441 -0.395122 -0.388688 -0.382448 -0.376226 -0.369191 -0.364274 -0.355939 -0.351178 -0.345575 -0.342274 -0.333660 -0.328395 -0.320665 -0.317106 -0.312892 -0.308284 -0.296837 -0.289254 -0.273435 -0.271071 -0.266392 -0.262287 -0.220405 -0.213142 -0.201355 -0.181515 -0.032298 -0.018140 0.048087 0.054252 0.063787 0.084043 0.086597 0.092102 0.097024 0.100406 0.103821 0.117479 0.121282 0.122798 0.127383 0.133889 0.138092 0.143750 0.147639 0.151945 0.156909 0.158544 0.159751 0.171431 0.171709 0.174872 0.175548 0.177810 0.181844 0.192390 0.195395 0.200814 0.207945 0.217843 0.219508 0.226415 0.234789 0.236235 0.242808 0.251984 0.255950 0.266528 0.283364 0.287774 0.295449 0.301046 0.303365 0.310838 0.316102 0.317951 0.323736 0.335223 0.336259 0.344577 0.351289 0.354534 0.356833 0.357968 0.369405 0.376314 0.387353 0.393535 0.397097 0.405008 0.412869 0.414944 0.418732 0.430563 0.437868 0.444603 0.448182 0.453098 0.464790 0.468273 0.481547 0.492794 0.503964 0.525691 0.533126 0.558765 0.572403 0.601760 0.617765 0.623319 0.645676 0.663822 0.670261 0.691609 0.748171 0.760458 0.790799 0.795802 0.813671 0.827275 0.840677 0.865457 0.865784 0.898305 0.907257 0.922186 0.927845 0.952573 0.959241 0.967712 0.981734 1.003514 1.017208 1.022865 1.045521 1.047784 1.053536 1.056129 1.060780 1.072118 1.077072 1.090787 1.097062 1.114038 1.132604 1.136636 1.150098 1.152253 1.183383 1.199664 1.201708 1.250092 1.268277 1.286852 1.303906 1.331338 1.366792 1.371720 1.396297 1.450880 1.503370 1.725053 1.789691 1.830804 22.313644 22.439423 22.510078 22.516066 22.548426 22.567485 22.583587 22.619233 22.635117 22.637824 22.660217 22.692115 22.700398 22.720817 22.792950 41.555598 41.564794 41.591626 29.116582 29.117114 29.116928 15.961913 15.957241 15.959628 15.959367 15.958385 15.955418 15.954730 15.954787 15.954974 15.954578 15.956674 15.955720 15.956097 15.956107 15.954800 2.238724 2.538060 2.759583 1.512015 1.475838 1.547975 1.601240 1.624465 1.434906 1.541689 1.581631 1.524219 1.553838 1.437528 1.538107 1.579275 1.582119 1.422666 1.205868 1.255180 1.193880 1.338607 1.154539 1.370382 1.293401 1.227468 1.278646 1.187363 1.269925 1.321912 1.024992 1.265761 1.067945 1.127616 1.409668 1.222476 1.297295 1.307859 1.298576 1.492903 1.517942 1.348233 1.946759 1.692613 2.308154 1.625796 1.134664 2.296366 2.243304 1.730874 1.366926 1.636273 1.858977 2.120108 2.142940 1.089716 1.145280 1.179575 1.156254 1.290948 1.507402 1.757245 1.264831 1.317330 1.182127 1.255327 1.273636 1.220002 1.339088 1.342233 1.246132 1.415766 1.100014 1.225291 1.412158 1.299112 1.295459 1.298590 1.403464 1.230346 1.624105 1.428072 1.139540 1.318630 1.349039 1.343256 1.152386 1.413515 1.357478 1.964361 1.333005 1.387888 1.406123 1.620204 1.507373 1.377455 2.136716 1.632780 1.675292 1.667032 1.551866 1.789320 1.552721 1.625313 1.711543 1.743173 2.084827 1.578426 1.707976 2.192008 1.560788 2.283289 1.636918 2.194776 2.150984 2.151064 1.919322 1.794588 1.822166 2.186799 2.105175 1.877930 2.009460 2.209107 1.868383 2.069149 1.673997 1.844017 2.044269 2.045655 1.979018 2.139023 2.190274 2.833436 2.881705 1.991408 1.949621 1.692829 2.552839 2.406142 2.765032 2.468475 2.519416 2.552673 2.829321 2.830727 2.856273 2.897665 2.960934 2.824974 2.770564 3.084527 2.978890 2.933123 2.907516 3.010971 2.837009 2.980926 2.731930 2.521872 2.923886 2.791898 2.694623 2.645293 2.783217 2.802533 2.789730 2.802113 2.746962 2.755052 2.761615 2.790063 2.746395 2.741290 2.700447 2.717403 2.829383 2.770362 2.815317 2.859960 2.946727 2.785020 3.021498 2.955200 3.000273 5.211929 5.386382 5.399704 57.408376 57.412588 57.417476 57.391230 57.408460 57.407028 57.408594 57.383498 57.398653 57.373625 57.392671 57.401783 57.379694 57.397246 57.382997 105.841686 105.841549 105.845773 8.053037816630D+02 PT3095.600S 2017-12-15T11:32:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O 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 -0.284534 -0.275635 -0.262976 0.388569 -0.060639 -0.062665 -0.465873 -0.764654 -0.586435 -0.715985 -0.721115 0.523464 -0.394214 -0.418716 -0.370252 -0.378667 0.321565 -0.541152 0.225580 0.225355 0.240731 0.225443 0.238067 0.221318 0.233183 0.237576 0.216218 0.214470 0.227681 0.233474 0.225408 0.238341 0.212459 0.239890 0.235260 0.252768 0.242257 0.220875 0.242485 0.221070 0.00000 -9.95454 -9.95405 -9.94692 -9.90209 -9.90081 -9.89972 -9.89817 -9.89615 -9.89133 -9.88882 -9.88876 -9.88817 -9.88157 -0.97145 -0.96100 -0.88560 -0.77135 -0.74049 -0.70539 -0.67516 -0.66915 -0.66240 -0.64761 -0.62134 -0.58269 -0.56298 -0.54644 -0.53786 -0.51456 -0.49775 -0.47274 -0.43874 -0.42950 -0.42506 -0.41708 -0.40770 -0.40644 -0.39512 -0.38869 -0.38245 -0.37623 -0.36919 -0.36427 -0.35594 -0.35118 -0.34557 -0.34227 -0.33366 -0.32839 -0.32067 -0.31711 -0.31289 -0.30828 -0.29684 -0.28925 -0.27343 -0.27107 -0.26639 -0.26229 -0.22040 -0.21314 -0.20135 -0.18151 -0.03230 -0.01814 0.04809 0.05425 0.06379 0.08404 0.08660 0.09210 0.09702 0.10041 0.10382 0.11748 0.12128 0.12280 0.12738 0.13389 0.13809 0.14375 0.14764 0.15194 0.15691 0.15854 0.15975 0.17143 0.17171 0.17487 0.17555 0.17781 0.18184 0.19239 0.19539 0.20081 0.20794 0.21784 0.21951 0.22641 0.23479 0.23623 0.24281 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6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13243 0.85930 0.94549 0.93253 1.20308 1.07587 1.12014 0.37982 0.27470 0.37107 1.13243 0.85928 0.94602 0.93335 1.09445 1.21374 1.09065 0.28846 0.39358 0.33510 1.13233 0.85936 0.94522 0.90187 0.98739 1.15914 1.28188 0.18573 0.36564 0.45089 1.17471 0.81375 0.76774 0.45492 0.87349 0.84401 0.68737 0.01303 0.00343 0.00959 1.17450 0.81402 0.75025 0.53861 0.85451 0.82424 0.85300 0.10135 0.03739 0.10610 1.17450 0.81402 0.74973 0.54181 0.79304 0.81955 0.91978 0.03960 0.07219 0.13756 1.17431 0.81407 0.72875 0.62963 0.84702 0.93121 0.88223 0.04013 0.24560 0.13662 1.17422 0.81424 0.72782 0.70014 0.93037 0.87083 0.92414 0.23432 0.14375 0.22206 1.17424 0.81415 0.71833 0.71235 0.86554 0.93011 0.88460 0.09019 0.24746 0.15206 1.17424 0.81432 0.72724 0.68780 0.90926 0.87891 0.92762 0.19979 0.14562 0.23922 1.17424 0.81432 0.72735 0.68725 0.87474 0.91029 0.93053 0.14054 0.20699 0.23938 1.17439 0.81398 0.75275 0.40414 0.89409 0.90376 0.78487 -0.14553 -0.25288 0.15749 1.17440 0.81404 0.75167 0.54981 0.91279 0.91887 0.77802 0.13439 0.09819 0.25125 1.17439 0.81400 0.74941 0.56922 0.90248 0.92979 0.77715 0.07636 0.19193 0.23667 1.17435 0.81410 0.74902 0.54470 0.90365 0.92908 0.79387 0.05430 0.16379 0.23038 1.17432 0.81413 0.74549 0.52646 0.92008 0.90222 0.81432 0.10382 0.07833 0.27749 1.17448 0.81404 0.77552 0.32468 0.77553 0.93415 0.81693 -0.04474 -0.05874 0.17338 1.17435 0.81432 0.74805 0.68544 0.82723 0.87030 0.93742 0.14620 0.15840 0.17672 0.51786 0.25976 0.51772 0.25887 0.51146 0.25522 0.51398 0.25985 0.50911 0.25526 0.50858 0.27429 0.51062 0.25877 0.51049 0.25416 0.51524 0.27255 0.50833 0.28169 0.51019 0.26010 0.50836 0.25851 0.51030 0.26230 0.50822 0.25498 0.50845 0.28276 0.51606 0.24928 0.51656 0.25501 0.51203 0.24227 0.51606 0.24795 0.51181 0.26897 0.51328 0.24342 0.51183 0.26915 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 O O O 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 -0.294435 -0.287070 -0.269445 0.357951 -0.053966 -0.061776 -0.429579 -0.741906 -0.589044 -0.704017 -0.705646 0.512941 -0.383433 -0.421399 -0.357235 -0.356644 0.314779 -0.538424 0.222385 0.223411 0.233320 0.226172 0.235630 0.217134 0.230607 0.235349 0.212219 0.209979 0.229704 0.233132 0.227396 0.236796 0.208788 0.234666 0.228432 0.245706 0.235984 0.219219 0.243300 0.219020 0.00000 -1.95181745e-01 1.97385271e-01 -2.59942911e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4961 0.5017 -0.6607 0.9666 -86.6679 -102.9023 -115.4360 13.1329 -3.6879 0.5710 15.0009 -1.2336 -13.7673 13.1329 -3.6879 0.5710 90.4965 -1.9298 -9.9086 1.5563 19.5896 -45.4248 16.8429 -4.8099 2.1911 -11.3337 -7312.1195 -1043.5057 -472.1792 443.8851 -292.0221 141.6008 -17.6918 -160.3498 0.8956 -1611.7077 -1554.7246 -254.8098 9.1095 -47.9312 54.7145 0 -809.3913502 4.837E-9 1.144E-5 11.1527678,-0.9171162,-10.2356516,9.7639887,-2.7418811,0.424493 C01 [X(C15H22O3)] -0.1951817 0.1973853 -0.2599429 @ -0.000033528 -0.000015026 -0.000001099 0.000000780 -0.000012137 0.000018079 -0.000004380 0.000013015 0.000008608 0.000046099 0.000049857 -0.000032627 0.000001121 0.000008753 -0.000003165 -0.000001990 -0.000018791 -0.000005177 -0.000030672 -0.000000483 0.000023991 0.000000735 -0.000034078 -0.000016249 0.000011854 0.000000509 -0.000015623 -0.000018694 0.000017589 0.000001821 0.000009171 -0.000013824 -0.000005804 0.000005224 -0.000017980 -0.000001764 -0.000018010 0.000012346 0.000003473 -0.000005049 0.000013416 0.000004689 0.000011824 -0.000011825 0.000004882 0.000011625 -0.000006056 -0.000000580 -0.000000750 0.000003093 0.000003527 -0.000004584 0.000000736 0.000006135 0.000002528 -0.000002839 0.000005397 0.000003913 0.000004557 -0.000008647 0.000007126 -0.000002782 -0.000005813 0.000006516 0.000000484 -0.000007502 -0.000004373 0.000008412 -0.000006416 -0.000002323 0.000004594 -0.000004454 -0.000003209 0.000003523 0.000000599 -0.000005568 0.000010666 0.000008561 -0.000003063 -0.000000125 0.000002218 0.000003133 -0.000001254 -0.000001165 0.000008993 -0.000011328 0.000004740 0.000003515 -0.000004352 0.000003448 -0.000002392 0.000005166 -0.000007476 -0.000002882 0.000000532 -0.000006397 0.000000731 0.000000738 -0.000003251 0.000000557 0.000001826 0.000004031 -0.000003221 -0.000002871 -0.000000296 -0.000002594 0.000004461 0.000007319 0.000003804 -0.000002705 0.000003033 0.000002551 -0.000004098 0.000007222 0.000004645 0.000001164 0.000006926 0.000000836 -0.000002881 0.000004806 228.1586999999999 AuxInfo=1/0/N:10,11,8,18,13,14,15,16,9,7,5,6,12,17,4,3,1,2/E:(1,2)(5,6)(7,8)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:40OOOCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s4;s7;s5;s6;s9;s12;s12;s13;s14;s3s15s16;s3;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000234393 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:10,11,8,18,13,14,15,16,9,7,5,6,12,17,4,3,1,2/E:(1,2)(5,6)(7,8)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:40OOOCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s4;s7;s5;s6;s9;s12;s12;s13;s14;s3s15s16;s3;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10483.inp" -scrdir="/scratch/" chk=000234393-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234393 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 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000037 0.085926 0.027348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.672609e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.4624165947 224 520 224 68 68 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 40 40 40 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 0 228.1586999999999 AuxInfo=1/0/N:10,11,8,18,13,14,15,16,9,7,5,6,12,17,4,3,1,2/E:(1,2)(5,6)(7,8)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:40OOOCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s4;s7;s5;s6;s9;s12;s12;s13;s14;s3s15s16;s3;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371325 0.000000 8.460834 8.718383 0.000000 1.488138 1.487520 8.000170 0.000000 1.487928 2.386381 9.171797 2.420234 0.000000 2.383731 1.487459 9.687127 2.420248 1.553614 0.000000 2.500248 2.434294 6.482568 1.542431 3.381968 3.547246 0.000000 2.441240 2.487598 8.743905 1.533512 3.561360 3.392738 2.582165 0.000000 3.080027 3.855270 5.777773 2.595203 4.281569 4.817793 1.552780 3.129023 0.000000 2.512151 3.240280 8.500242 3.315701 1.536399 2.595241 3.658937 4.716319 4.481038 0.000000 3.230262 2.506740 11.068937 3.315896 2.592373 1.536364 4.711675 3.681772 5.875972 3.891843 0.000000 4.420400 4.973101 4.257210 3.933127 5.431784 5.973090 2.545197 4.568503 1.521715 5.268532 7.179515 0.000000 4.876033 5.624620 3.688387 4.707876 5.646367 6.393825 3.363970 5.612608 2.560802 5.108284 7.732276 1.421933 0.000000 5.579364 5.772222 3.765664 4.827550 6.626429 6.958605 3.417856 5.207846 2.561121 6.540691 8.102098 1.414795 2.427995 0.000000 6.257050 6.832947 2.386736 6.025026 6.940197 7.634335 4.598898 6.920947 3.860634 6.252378 9.022472 2.467704 1.406807 2.814959 0.000000 6.832890 6.963523 2.501071 6.128109 7.773644 8.125082 4.646987 6.602193 3.869911 7.486114 9.352021 2.472797 2.822879 1.414920 2.452970 0.000000 7.118157 7.426887 1.406916 6.636251 7.906163 8.420865 5.129736 7.347904 4.374770 7.356941 9.762996 2.853590 2.443422 2.442779 1.417472 1.416189 0.000000 9.491197 9.560027 1.463293 8.866904 10.271484 10.654816 7.339160 9.460845 6.650745 9.705546 11.986504 5.156821 4.893630 4.302243 3.724636 2.888422 2.451512 0.000000 2.069778 3.292168 10.074948 3.257787 1.105239 2.209525 4.355686 4.103558 5.077712 2.181586 2.647259 6.291548 6.470763 7.525482 7.784841 8.697357 8.807578 11.209297 0.000000 3.292030 2.071442 9.824596 3.256330 2.210388 1.105232 4.078529 4.359859 5.457531 2.652443 2.183412 6.428580 6.709233 7.389031 7.839761 8.441089 8.639188 10.803351 2.861996 0.000000 3.438713 2.646131 6.427302 2.162637 4.212387 4.014050 1.106853 2.844776 2.194941 4.518880 5.090243 2.835263 3.829365 3.257660 4.867365 4.434790 5.119157 7.101541 5.218593 4.433337 0.000000 2.717674 2.611452 6.230393 2.156939 3.179784 3.461290 1.104653 3.508378 2.183986 3.002793 4.851106 2.733136 3.087786 3.749845 4.246512 4.761623 4.962420 7.214099 4.229171 3.741600 1.775755 0.000000 2.660794 3.440705 8.563591 2.179858 4.028436 4.218102 2.908015 1.103415 2.872683 5.110512 4.512178 4.340295 5.406516 4.994746 6.728218 6.407532 7.157779 9.287214 4.445681 5.225221 3.326672 3.882712 0.000000 3.409767 2.812868 8.627621 2.177331 4.430201 4.001403 2.786857 1.104035 3.390354 5.479577 4.285704 4.642476 5.835677 4.993490 7.035724 6.355725 7.259971 9.193791 5.076673 4.833116 2.604932 3.789728 1.796174 0.000000 2.714089 2.680207 9.817890 2.173945 3.560717 3.214851 3.522355 1.101549 4.164222 4.937855 3.036827 5.630846 6.606246 6.308440 7.940769 7.700727 8.422949 10.553822 3.873647 4.245549 3.795853 4.316332 1.787755 1.792926 0.000000 2.666910 4.111302 6.245292 2.761388 3.901842 4.765563 2.167306 3.360034 1.106461 4.071619 5.786924 2.172388 2.726852 3.413795 4.110739 4.608428 4.882351 7.255334 4.536278 5.467681 3.088608 2.553019 2.933156 3.923284 4.246863 0.000000 3.526813 4.218825 6.268639 2.881919 4.883029 5.281522 2.187755 2.832978 1.106555 5.342882 6.120795 2.161975 3.422128 2.698900 4.601839 4.096579 4.872132 6.964401 5.592091 6.036839 2.511967 3.095154 2.355915 2.931569 3.893413 1.781546 0.000000 3.458376 3.913715 9.332079 4.263385 2.181941 2.958263 4.690379 5.622329 5.581122 1.106690 4.078724 6.318584 6.065691 7.575889 7.121903 8.463498 8.258690 10.561442 2.484252 2.699730 5.471583 3.982577 6.084937 6.378058 5.704597 5.170039 6.441104 0.000000 2.871417 3.001895 7.727623 3.198925 2.195152 2.781214 3.158996 4.717605 4.135939 1.104151 4.271457 4.718348 4.543922 5.897235 5.593309 6.755584 6.619916 8.890225 3.105532 2.642288 3.875816 2.285525 5.195323 5.297092 5.108767 3.966377 5.073825 1.790492 0.000000 2.707719 4.044987 8.167599 3.744853 2.179349 3.532871 3.906874 5.068637 4.349906 1.103798 4.733713 5.040843 4.698857 6.405171 5.834998 7.299121 7.050386 9.447447 2.561108 3.734525 4.896131 3.273864 5.235381 5.903049 5.378397 3.724024 5.254303 1.789841 1.793212 0.000000 2.983293 2.861509 11.151998 3.195318 2.773119 2.192396 4.718047 3.188576 5.661353 4.264933 1.104296 7.079067 7.724564 8.000154 9.074649 9.320666 9.799685 12.055894 2.632921 3.104966 5.169731 5.050219 3.861357 3.922291 2.354723 5.491390 5.757847 4.612613 4.748234 4.916169 0.000000 4.033390 2.699301 11.417269 3.742316 3.529999 2.178767 5.062059 3.919555 6.332810 4.735703 1.103589 7.596721 8.258680 8.371291 9.503954 9.610282 10.122701 12.236673 3.729357 2.564037 5.209849 5.271066 4.880289 4.259435 3.242709 6.414677 6.489486 4.914057 4.925580 5.649482 1.792951 0.000000 3.905738 3.455556 11.839327 4.264496 2.957212 2.183545 5.615607 4.716135 6.751047 4.080204 1.106729 8.026146 8.448789 9.027983 9.727852 10.247222 10.560755 12.822263 2.695386 2.488499 6.067917 5.618812 5.466647 5.377884 4.038369 6.550261 7.069699 3.984647 4.619757 4.912485 1.791060 1.791063 0.000000 4.387869 5.431957 4.551833 4.536403 5.018029 5.961283 3.419808 5.586783 2.762537 4.339188 7.313290 2.180342 1.097299 3.425022 2.165640 3.920138 3.433917 5.854124 5.756892 6.264682 4.135756 2.965516 5.387519 6.000715 6.479458 2.531368 3.754038 5.256726 3.912369 3.782145 7.317144 7.955505 7.922797 0.000000 5.692647 5.702468 4.662377 4.757126 6.832210 7.001185 3.515003 4.838220 2.765304 6.974315 7.997455 2.173547 3.426036 1.097480 3.912402 2.169758 3.432408 4.954123 7.715508 7.507914 3.141791 4.108935 4.625934 4.442309 5.927559 3.736204 2.490331 8.027295 6.367734 6.939641 7.829611 8.163795 8.992634 4.336907 0.000000 6.841990 7.511534 2.562518 6.771734 7.376549 8.168047 5.409970 7.776754 4.748228 6.498471 9.601305 3.466149 2.188875 3.909268 1.094497 3.434953 2.166088 4.022268 8.172112 8.290870 5.760776 4.901151 7.592908 7.969983 8.754830 4.833590 5.564476 7.262203 5.870178 5.990922 9.702089 10.141267 10.219338 2.516176 5.006645 0.000000 7.726025 7.690352 2.793159 6.901803 8.696799 8.937230 5.454139 7.233968 4.734434 8.476791 10.111243 3.454473 3.917095 2.174049 3.452763 1.094376 2.192810 2.586848 9.635892 9.250189 5.076587 5.654676 7.049305 6.848628 8.330106 5.546359 4.783783 9.452567 7.717183 8.342189 10.071842 10.283552 11.049390 5.014368 2.485038 4.346968 0.000000 9.430317 9.227812 2.133544 8.660393 10.169069 10.392564 7.132645 9.239468 6.634302 9.653832 11.705172 5.204729 5.120632 4.225188 4.091876 2.873053 2.773761 1.107913 11.160168 10.492468 6.742114 7.024849 9.174660 8.868932 10.320873 7.369328 6.921563 10.495048 8.767969 9.521306 11.829533 11.862085 12.568375 6.122343 4.745302 4.519462 2.382067 0.000000 10.424284 10.509818 2.048079 9.852821 11.142522 11.557921 8.318781 10.505827 7.649541 10.477968 12.926957 6.138315 5.719026 5.369359 4.434640 3.961847 3.330104 1.100061 12.073960 11.652869 8.107721 8.114342 10.336464 10.261047 11.594501 8.198520 8.012386 11.283633 9.653441 10.187638 13.029686 13.192884 13.729801 6.599901 6.051072 4.491889 3.680550 1.804823 0.000000 9.626580 9.814757 2.133883 8.996583 10.540077 10.953322 7.510801 9.430786 6.653446 10.097986 12.215079 5.210139 5.126180 4.228448 4.096302 2.874877 2.777530 1.107919 11.441033 11.205076 7.279981 7.533734 9.153165 9.143201 10.532220 7.250535 6.810707 11.017725 9.347439 9.800707 12.188328 12.469791 13.090998 6.126372 4.745912 4.521426 2.377421 1.808843 1.804720 0.000000 C15H22O3 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 0 228.1586999999999 AuxInfo=1/0/N:10,11,8,18,13,14,15,16,9,7,5,6,12,17,4,3,1,2/E:(1,2)(5,6)(7,8)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:40OOOCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s4;s7;s5;s6;s9;s12;s12;s13;s14;s3s15s16;s3;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1146178 0.1483700 0.1398835 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= 11628 NPrTT= 58414 LenC2= 9957 LenP2D= 31679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.46D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 40 MxSgA2= 40. 1 Closed 1 0 1 -809.039814305384 -809.154864627972 -0.115050322587 -809.368117290806 -0.213252662834 -809.376686907881 -0.008569617075 -809.390457391596 -0.013770483715 -809.391327583399 -0.000870191804 -809.391369523141 -0.000041939742 -809.391375157623 -0.000005634482 -809.391320686960 0.000054470663 -809.391320799251 -0.000000112290 -809.391320964726 -0.000000165476 -809.391321119496 -0.000000154770 -809.391321123541 -0.000000004045 -809.391321123847 -0.000000000306 -809.391321123880 -0.000000000033 -809.391321123888 -0.000000000008 -809.391321124 16 8.053039601071e+02 -4.514078315789e+03 1.585920617963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239554. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.95D+02 1.10D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 8.98D+01 2.13D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 3.57D-01 7.16D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.39D-04 1.38D-03. 62 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.04D-08 6.61D-06. 4 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 5.70D-13 5.76D-08. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 4.19D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 548 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.784 -0.155 164.995 12.449 -4.475 117.679 341.484 2.042 306.098 33.874 -17.579 207.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2842.800S 2017-12-15T11:44:55.000+01:00 -18.78606 -18.76074 -18.75936 -9.99559 -9.95664 -9.95454 -9.95405 -9.94692 -9.90208 -9.90081 -9.89972 -9.89817 -9.89615 -9.89133 -9.88882 -9.88875 -9.88817 -9.88157 -0.97145 -0.96101 -0.88560 -0.77135 -0.74049 -0.70539 -0.67516 -0.66915 -0.66240 -0.64761 -0.62134 -0.58269 -0.56298 -0.54644 -0.53786 -0.51456 -0.49775 -0.47274 -0.43874 -0.42950 -0.42505 -0.41708 -0.40770 -0.40644 -0.39512 -0.38869 -0.38245 -0.37622 -0.36919 -0.36427 -0.35594 -0.35118 -0.34557 -0.34227 -0.33366 -0.32839 -0.32066 -0.31711 -0.31289 -0.30828 -0.29684 -0.28925 -0.27343 -0.27107 -0.26639 -0.26229 -0.22041 -0.21314 -0.20135 -0.18152 -0.03230 -0.01814 0.04809 0.05425 0.06379 0.08405 0.08660 0.09211 0.09703 0.10041 0.10382 0.11748 0.12129 0.12280 0.12738 0.13389 0.13810 0.14376 0.14764 0.15195 0.15691 0.15854 0.15975 0.17143 0.17171 0.17487 0.17555 0.17781 0.18185 0.19239 0.19540 0.20081 0.20794 0.21784 0.21951 0.22642 0.23480 0.23624 0.24281 0.25199 0.25595 0.26653 0.28338 0.28777 0.29544 0.30105 0.30337 0.31085 0.31611 0.31796 0.32373 0.33522 0.33627 0.34457 0.35128 0.35453 0.35684 0.35797 0.36941 0.37632 0.38737 0.39354 0.39710 0.40501 0.41287 0.41495 0.41874 0.43057 0.43788 0.44461 0.44819 0.45311 0.46480 0.46829 0.48155 0.49281 0.50397 0.52569 0.53313 0.55877 0.57242 0.60177 0.61777 0.62333 0.64568 0.66382 0.67026 0.69162 0.74818 0.76046 0.79080 0.79581 0.81367 0.82728 0.84068 0.86546 0.86578 0.89832 0.90725 0.92219 0.92785 0.95257 0.95924 0.96772 0.98174 1.00351 1.01721 1.02287 1.04553 1.04778 1.05352 1.05612 1.06079 1.07212 1.07707 1.09080 1.09707 1.11404 1.13260 1.13663 1.15010 1.15225 1.18338 1.19967 1.20171 1.25010 1.26828 1.28685 1.30390 1.33134 1.36679 1.37172 1.39631 1.45088 1.50337 1.72505 1.78970 1.83080 22.31364 22.43943 22.51008 22.51606 22.54843 22.56749 22.58358 22.61924 22.63512 22.63783 22.66022 22.69212 22.70040 22.72082 22.79295 41.55561 41.56479 41.59163 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 O O O 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 -0.294477 -0.287130 -0.269456 0.358000 -0.053854 -0.061809 -0.429553 -0.741881 -0.589003 -0.703984 -0.705608 0.512925 -0.383425 -0.421396 -0.357255 -0.356651 0.314808 -0.538439 0.222382 0.223408 0.233322 0.226141 0.235629 0.217117 0.230595 0.235321 0.212212 0.209961 0.229683 0.233101 0.227387 0.236789 0.208779 0.234667 0.228439 0.245712 0.235994 0.219226 0.243297 0.219027 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 O O C C C C C C C C C C C C C C C -0.294477 -0.287130 -0.269456 0.358000 0.168528 0.161599 0.029910 -0.058540 -0.141469 -0.031239 -0.032653 0.512925 -0.148758 -0.192957 -0.111543 -0.120657 0.314808 0.143111 0.00000 -2.10306218e-01 -1.84133468e-01 2.57730159e-01 2.35783882e+02 -1.55011861e-01 1.64995423e+02 1.24491138e+01 -4.47545108e+00 1.17678810e+02 -20.0651 -6.8544 -0.0004 0.0002 0.0006 4.8038 15.4493 22.6942 31.1979 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0414 22.0347 30.9519 58.7528 67.3377 99.2651 107.4031 155.2708 166.2434 201.0518 214.5493 217.9347 230.7001 236.4211 248.1636 256.5162 312.5006 320.6770 346.5204 352.6650 384.9641 413.5224 424.6826 437.2823 483.8571 497.6208 517.1493 544.1265 633.0427 638.5726 692.6236 711.2784 716.9992 743.3223 761.8847 785.5064 794.6369 811.4725 822.0205 839.3990 860.2847 880.5137 933.7020 950.8093 962.4762 980.2986 989.0919 990.3310 1003.7297 1019.2538 1030.6560 1052.6975 1073.7370 1087.8113 1100.4201 1112.5944 1115.5292 1125.5171 1141.1206 1155.6810 1178.5670 1203.9994 1217.0693 1225.3470 1229.5724 1265.9864 1273.0340 1284.6855 1290.0467 1308.1126 1320.4417 1338.7195 1357.6412 1380.6009 1381.1589 1383.1651 1387.4919 1416.6048 1436.2670 1448.4094 1459.5226 1463.2387 1465.6416 1466.3380 1468.7267 1473.1147 1474.1103 1476.1973 1485.5541 1502.3871 1585.4427 1624.2198 2955.2847 2981.5305 2982.2876 2990.1788 3001.0122 3003.9835 3026.7542 3028.1480 3041.4438 3042.6030 3072.0617 3076.6813 3079.0021 3096.1676 3098.2039 3099.7060 3113.4849 3116.2242 3120.6739 3121.8672 3158.1275 3163.6611 3.6259 3.5963 3.8784 3.8943 3.4777 3.4921 3.0495 3.6743 2.9306 1.3008 2.0615 1.3290 1.8260 1.0408 1.6549 1.6743 3.1057 2.5108 2.8031 3.5109 3.4307 2.9444 3.8205 3.7307 3.5594 3.2610 3.3308 2.9099 6.1003 4.0508 3.1795 4.4101 5.7994 3.1352 2.0953 1.8859 2.0505 1.5609 2.0050 2.0215 3.6374 2.6203 1.4078 1.6518 1.3602 1.9904 1.3657 7.6454 2.6973 1.9276 3.4589 2.9100 1.6820 1.9617 1.8866 1.2603 1.7421 1.3787 2.2117 1.3370 1.2240 1.9963 2.0527 2.4922 4.0488 1.3871 1.4315 1.4218 1.3346 1.2863 1.2134 1.5083 1.4769 1.3375 1.2662 3.3032 1.2670 3.2391 1.1707 1.0699 1.0630 1.0483 1.0506 1.0495 1.0566 1.0744 1.0551 1.0502 1.1011 2.4842 6.9832 6.4913 1.0332 1.0363 1.0364 1.0588 1.0397 1.0572 1.0872 1.0873 1.1038 1.0999 1.1023 1.0986 1.0977 1.1009 1.1004 1.0994 1.0995 1.0894 1.0902 1.0981 1.0935 1.0951 0.0001 0.0010 0.0022 0.0079 0.0093 0.0203 0.0207 0.0522 0.0477 0.0310 0.0559 0.0372 0.0573 0.0343 0.0600 0.0649 0.1787 0.1521 0.1983 0.2573 0.2995 0.2967 0.4060 0.4203 0.4910 0.4758 0.5248 0.5076 1.4403 0.9732 0.8987 1.3146 1.7566 1.0206 0.7166 0.6856 0.7629 0.6056 0.7982 0.8392 1.5861 1.1969 0.7231 0.8798 0.7424 1.1270 0.7872 4.4178 1.6011 1.1799 2.1648 1.9000 1.1425 1.3677 1.3460 0.9191 1.2773 1.0290 1.6968 1.0521 1.0017 1.7050 1.7914 2.2047 3.6065 1.3099 1.3668 1.3826 1.3086 1.2968 1.2465 1.5926 1.6039 1.5021 1.4231 3.7233 1.4371 3.8298 1.4229 1.3225 1.3342 1.3224 1.3297 1.3295 1.3429 1.3737 1.3509 1.3484 1.4317 3.3037 10.3420 10.0895 5.3164 5.4275 5.4310 5.5777 5.5169 5.6211 5.8684 5.8741 6.0159 5.9991 6.1290 6.1269 6.1316 6.2177 6.2235 6.2239 6.2795 6.2330 6.2553 6.3054 6.4260 6.4580 0.7670 1.0801 0.3788 0.7026 0.7287 4.1398 4.4167 2.6762 0.5798 0.9546 2.4260 1.3043 0.9921 0.0245 0.6792 1.1518 0.0530 0.0973 1.8330 0.8621 1.3821 0.0819 2.5908 8.0932 22.5543 4.3811 24.2196 15.3306 0.4716 1.3852 0.3765 4.8325 3.3405 3.8639 10.4806 14.0634 9.7378 34.2770 7.8828 38.6603 12.9262 16.3974 3.3487 13.7976 0.6272 52.4688 9.9764 28.1532 10.5140 94.2988 15.9224 46.8345 11.5932 11.4876 12.2482 0.2511 69.8863 7.7339 8.7293 0.6495 53.8992 98.6593 43.1029 128.5529 63.4989 16.1477 4.9226 15.9696 18.6625 3.3528 1.0902 6.4302 5.7810 31.0972 13.1040 3.6500 45.5223 1.6137 9.4297 7.0537 5.4365 3.6611 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