Gaussian 09 GINC-KIMIK2035 CBGUSER 000260072 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2008999999998 0 1 AuxInfo=1/0/N:20,21,22,23,18,19,5,15,16,7,9,8,17,6,13,10,11,12,14,4,1,2,3/E:(2,3)(5,6)(8,9)(11,12)(17,18)(21,22)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4s7;s1s9;s2s8;s10;s3s11s12;s13;s13;;s15s17;s16s17;s17;s1;s2;s3;s5;s5;s7;s7;s8;s9;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2405.inp" -scrdir="/scratch/" chk=000260072.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 000260072 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 13 13 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 11 21 12 22 14 23 10 6 7 24 25 8 9 10 26 27 12 28 11 29 13 14 14 15 16 18 30 19 31 18 19 20 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3678 1.4523 1.3725 1.4521 1.3876 1.4543 1.2135 1.5071 1.5334 1.1094 1.1134 1.4057 1.3922 1.5198 1.1072 1.1111 1.3962 1.0873 1.413 1.0869 1.4926 1.4078 1.4218 1.4019 1.4036 1.395 1.0936 1.3945 1.0924 1.4052 1.4052 1.4932 1.088 1.088 1.0986 1.0985 1.1009 1.0954 1.093 1.0969 1.0941 1.0969 1.0945 1.091 1.0972 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 12 14 6 6 6 7 7 24 5 5 8 5 5 5 10 10 26 6 6 12 6 6 11 4 4 7 1 1 9 2 2 8 10 10 15 3 3 11 13 13 18 13 13 19 18 18 19 15 15 17 16 16 17 17 17 17 34 34 35 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 7 24 25 24 25 25 8 9 9 10 26 27 26 27 27 12 28 28 11 29 29 7 13 13 9 14 14 8 14 14 15 16 16 11 12 12 18 30 30 19 31 31 19 20 20 17 32 32 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.6876 117.6558 114.1531 111.3359 110.6523 110.2669 109.5212 109.4925 105.3985 119.1661 120.2535 120.5754 111.0605 110.3665 109.5056 112.0417 108.0889 105.5828 119.5456 119.2718 121.1818 119.7749 121.794 118.4281 121.2826 121.558 117.1354 111.98 127.2389 120.7797 124.851 113.9929 121.1438 121.4864 118.8187 119.6761 119.3527 122.2324 118.1772 120.1348 120.099 119.7596 120.2712 119.4559 120.2725 119.5155 120.2388 120.2394 120.27 119.7093 120.0206 120.1163 119.8214 120.0613 112.4316 112.4371 110.6283 106.9104 107.0333 107.0816 101.7236 109.7059 110.2602 112.1424 111.9777 110.6887 110.1794 101.6151 110.3746 111.0641 111.7844 111.3861 110.4922 109.6102 101.9554 111.3503 111.9532 111.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 11 11 11 22 22 12 12 12 23 23 14 14 14 7 7 24 24 25 25 6 6 6 24 24 24 25 25 25 5 5 9 9 5 5 8 8 5 5 26 26 27 27 6 6 28 28 6 6 29 29 4 4 7 7 1 1 9 9 2 2 8 8 10 10 16 16 10 10 15 15 13 13 30 30 13 13 31 31 19 19 20 20 18 18 20 20 18 18 18 19 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 11 11 21 21 21 12 12 22 22 22 14 14 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 9 14 37 38 39 8 14 40 41 42 11 12 43 44 45 8 9 8 9 8 9 10 26 27 10 26 27 10 26 27 12 28 12 28 11 29 11 29 4 13 4 13 4 13 2 14 2 14 1 14 1 14 15 16 15 16 3 12 3 12 3 11 3 11 18 30 18 30 19 31 19 31 17 32 17 32 17 33 17 33 15 32 15 32 16 33 16 33 34 35 36 34 35 36 177.2801 -2.2919 -173.6537 67.4508 -54.705 0.1456 -178.5886 -62.5424 179.6526 61.3936 -122.7537 62.9511 57.8382 -65.2376 176.9875 -85.8978 93.2978 152.0558 -28.7485 35.8453 -144.9591 66.6806 -58.203 -174.0195 -170.6205 64.4958 -51.3207 -55.5111 179.6052 63.7887 179.8433 -0.4795 0.6503 -179.6725 -179.6894 0.954 -0.5052 -179.8618 59.9957 -121.7565 -176.0696 2.1782 -60.1489 118.0989 -179.2189 -0.57 1.1103 179.7591 -179.3252 0.2782 0.053 179.6564 -139.8919 38.526 41.8655 -139.7166 4.8185 179.3448 -174.7195 -0.1933 -6.5116 179.1291 174.7021 0.3428 179.3606 0.3003 0.956 -178.1043 -179.9234 -0.1522 -1.4762 178.295 0.1555 -179.787 179.219 -0.7235 0.8811 -179.49 -178.8883 0.7407 -0.7521 179.1903 -179.8427 0.0997 0.2334 -179.3946 179.324 -0.3041 -150.9686 -30.2434 89.4265 29.9474 150.6727 -89.6575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 228 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14691 LenP2D= 45880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.54D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00128 0.00358 0.00371 0.00445 0.00573 0.00729 0.00933 0.01047 0.01253 0.01594 0.01640 0.01790 0.01834 0.01919 0.01977 0.02012 0.02054 0.02056 0.02086 0.02096 0.02100 0.02120 0.02134 0.02167 0.02192 0.02404 0.02587 0.02744 0.03489 0.04146 0.04725 0.05362 0.05579 0.06809 0.07307 0.09411 0.09855 0.09931 0.10094 0.10311 0.10587 0.10677 0.10807 0.12975 0.13342 0.14982 0.15597 0.15806 0.15828 0.15930 0.15933 0.15998 0.16001 0.16004 0.16011 0.16023 0.16071 0.16084 0.16140 0.16194 0.16340 0.16645 0.16823 0.21277 0.21638 0.21994 0.22703 0.23061 0.23152 0.23457 0.23768 0.24002 0.24762 0.24895 0.25013 0.25466 0.25521 0.26855 0.28604 0.29461 0.30103 0.30333 0.31446 0.32283 0.32455 0.32655 0.32815 0.33175 0.33491 0.33541 0.33797 0.33827 0.33956 0.34031 0.34154 0.34182 0.34250 0.34307 0.34350 0.34401 0.34525 0.34650 0.34797 0.35047 0.35059 0.35174 0.35316 0.36072 0.37832 0.38145 0.38921 0.39385 0.40906 0.41648 0.42173 0.43696 0.44333 0.44716 0.45090 0.45200 0.46139 0.46303 0.46821 0.48188 0.52788 0.58364 0.67762 0.85141 RFO step: Lambda=-3.48668862D-08. 1 2 3 0.00694394 0.00010275 0.00000002 0.00009922 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.66369 2.79509 2.65963 2.77093 2.66589 2.79504 2.39779 2.88132 2.93175 2.08941 2.08810 2.67892 2.66875 2.90047 2.09210 2.09953 2.66954 2.06566 2.67413 2.06954 2.83683 2.68537 2.69852 2.68467 2.68798 2.66475 2.06893 2.65599 2.06957 2.68148 2.68808 2.86665 2.07199 2.07274 2.08772 2.08511 2.09280 2.08077 2.08311 2.09345 2.09126 2.07908 2.09170 2.09156 2.08421 2.08080 2.03594 2.04461 2.02111 1.97974 1.90539 1.92161 1.88625 1.88879 1.87919 2.10181 2.10206 2.07931 1.99395 1.91745 1.91594 1.91366 1.86639 1.85043 2.10084 2.06647 2.11584 2.10854 2.11847 2.05617 2.11180 2.10015 2.07089 2.04024 2.13897 2.10241 2.16068 2.01560 2.10689 2.14512 2.07036 2.06767 2.07468 2.13962 2.06767 2.10392 2.10177 2.07749 2.10741 2.05865 2.11711 2.06151 2.11330 2.10825 2.11386 2.08744 2.08188 2.11196 2.08977 2.08145 1.94620 1.94893 1.93376 1.88807 1.86824 1.87517 1.83423 1.93429 1.92075 1.93417 1.91625 1.92246 1.93870 1.83328 1.94557 1.91681 1.90903 1.91934 1.92542 1.92805 1.83517 1.92658 1.91916 1.92765 2.18990 -1.01163 3.11693 1.02663 -1.10413 -0.04121 3.10683 -1.05236 -3.12373 1.08149 -2.10323 1.09230 1.02766 -1.10727 3.09608 -1.51309 1.62436 2.66569 -0.48005 0.60626 -2.53948 1.40958 -0.74924 -2.77756 -2.75841 1.36596 -0.66237 -0.72805 -2.88687 1.36799 3.12129 -0.01023 -0.01621 3.13545 -3.11225 0.02700 0.02525 -3.11869 0.15687 -3.01248 2.31772 -0.85162 -1.96667 1.14717 3.13302 -0.01534 -0.01893 3.11590 3.08028 -0.00270 -0.05904 3.14116 3.12049 -0.01204 0.00646 -3.12607 0.08532 -3.10797 -3.11828 -0.02839 -0.02257 -3.11043 3.12525 0.03739 -3.13382 0.00424 -0.00128 3.13679 3.13620 -0.00069 0.00326 -3.13363 -0.00454 3.13868 3.14053 0.00056 0.00054 -3.13970 3.13726 -0.00297 0.00819 -3.13502 -3.11668 0.02329 -0.00620 3.13404 3.11873 -0.02422 -2.44162 -0.32705 1.76254 0.71714 2.83171 -1.36189 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 -0.00008 -0.00004 -0.00001 -0.00093 -0.00090 -0.00091 -0.00088 -0.00101 -0.00097 0.00015 0.00008 0.00027 0.00020 0.00002 0.00004 -0.00001 0.00001 0.00027 0.00023 0.00024 0.00020 0.00006 0.00004 0.00003 0.00002 -0.00016 -0.00014 -0.00009 -0.00008 -0.00003 0.00000 0.00001 0.00004 0.00000 -0.00002 -0.00003 -0.00006 0.00007 0.00006 0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00012 -0.00011 -0.00036 -0.00035 0.00010 0.00009 0.00034 0.00033 0.00162 0.00147 0.00158 0.00137 0.00122 0.00134 0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00014 0.00012 0.00017 0.00000 -0.00018 -0.00001 -0.00019 0.00017 0.00003 -0.00004 0.00004 0.00024 -0.00013 -0.00013 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00005 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00007 -0.00007 0.00006 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00006 0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00005 -0.00001 -0.00002 0.00005 -0.00003 0.00000 -0.00004 0.00004 0.00001 0.00041 -0.00040 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00042 0.00005 0.00038 -0.00031 -0.00031 0.00063 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00017 0.00016 -0.00017 -0.00017 -0.00016 0.00020 0.00012 0.00006 0.00006 0.00007 0.00015 0.00011 -0.00064 -0.00060 -0.00062 -0.00067 -0.00063 -0.00072 -0.00067 -0.00068 -0.00064 0.00019 0.00032 0.00029 0.00021 0.00034 0.00030 0.00022 0.00035 0.00031 0.00008 0.00021 0.00004 0.00017 -0.00012 -0.00005 -0.00008 -0.00001 -0.00020 -0.00020 -0.00030 -0.00029 -0.00030 -0.00029 -0.00001 0.00007 -0.00014 -0.00006 0.00000 0.00001 -0.00007 -0.00006 0.00060 0.00037 0.00059 0.00036 0.00007 0.00011 0.00006 0.00010 -0.00002 -0.00006 -0.00009 -0.00014 -0.00013 0.00017 0.00010 0.00040 0.00008 -0.00009 -0.00014 -0.00031 0.00019 0.00023 -0.00011 -0.00007 -0.00012 -0.00016 0.00007 0.00002 -0.00043 -0.00047 -0.00138 -0.00142 0.00039 0.00044 0.00135 0.00140 0.03047 0.02980 0.03088 0.02949 0.02882 0.02990 2.66372 2.79508 2.65964 2.77092 2.66586 2.79500 2.39780 2.88133 2.93177 2.08940 2.08810 2.67888 2.66876 2.90049 2.09209 2.09949 2.66955 2.06566 2.67411 2.06954 2.83683 2.68539 2.69852 2.68453 2.68810 2.66492 2.06892 2.65580 2.06957 2.68129 2.68825 2.86668 2.07195 2.07278 2.08796 2.08498 2.09267 2.08076 2.08311 2.09344 2.09127 2.07908 2.09170 2.09156 2.08421 2.08080 2.03601 2.04460 2.02115 1.97970 1.90540 1.92160 1.88630 1.88881 1.87916 2.10182 2.10205 2.07931 1.99390 1.91745 1.91600 1.91359 1.86645 1.85043 2.10084 2.06648 2.11582 2.10855 2.11847 2.05617 2.11183 2.10013 2.07089 2.04018 2.13904 2.10240 2.16069 2.01559 2.10689 2.14511 2.07035 2.06769 2.07473 2.13957 2.06766 2.10390 2.10182 2.07746 2.10741 2.05861 2.11715 2.06152 2.11370 2.10785 2.11387 2.08742 2.08190 2.11196 2.08979 2.08143 1.94577 1.94898 1.93414 1.88776 1.86793 1.87580 1.83420 1.93429 1.92077 1.93418 1.91627 1.92244 1.93868 1.83329 1.94559 1.91681 1.90904 1.91932 1.92546 1.92805 1.83518 1.92653 1.91915 1.92766 2.19007 -1.01147 3.11676 1.02645 -1.10430 -0.04101 3.10695 -1.05230 -3.12366 1.08156 -2.10308 1.09241 1.02702 -1.10787 3.09546 -1.51376 1.62373 2.66497 -0.48072 0.60558 -2.54012 1.40977 -0.74892 -2.77728 -2.75820 1.36629 -0.66206 -0.72784 -2.88653 1.36830 3.12138 -0.01002 -0.01617 3.13562 -3.11237 0.02694 0.02517 -3.11870 0.15666 -3.01268 2.31743 -0.85191 -1.96697 1.14688 3.13301 -0.01526 -0.01907 3.11584 3.08028 -0.00269 -0.05911 3.14110 3.12109 -0.01167 0.00706 -3.12570 0.08540 -3.10785 -3.11822 -0.02829 -0.02259 -3.11049 3.12516 0.03725 -3.13395 0.00441 -0.00118 3.13719 3.13628 -0.00078 0.00312 -3.13394 -0.00435 3.13890 3.14042 0.00049 0.00042 -3.13986 3.13733 -0.00295 0.00776 -3.13549 -3.11806 0.02187 -0.00580 3.13448 3.12008 -0.02282 -2.41115 -0.29724 1.79342 0.74662 2.86053 -1.33199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.053789 0.006945 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -6.935573e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 13 13 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 11 21 12 22 14 23 10 6 7 24 25 8 9 10 26 27 12 28 11 29 13 14 14 15 16 18 30 19 31 18 19 20 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.4096 1.4791 1.4074 1.4663 1.4107 1.4791 1.2689 1.5247 1.5514 1.1057 1.105 1.4176 1.4122 1.5349 1.1071 1.111 1.4127 1.0931 1.4151 1.0952 1.5012 1.421 1.428 1.4207 1.4224 1.4101 1.0948 1.4055 1.0952 1.419 1.4225 1.517 1.0964 1.0968 1.1048 1.1034 1.1075 1.1011 1.1023 1.1078 1.1066 1.1002 1.1069 1.1068 1.1029 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 12 14 6 6 6 7 7 24 5 5 8 5 5 5 10 10 26 6 6 12 6 6 11 4 4 7 1 1 9 2 2 8 10 10 15 3 3 11 13 13 18 13 13 19 18 18 19 15 15 17 16 16 17 17 17 17 34 34 35 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 7 24 25 24 25 25 8 9 9 10 26 27 26 27 27 12 28 28 11 29 29 7 13 13 9 14 14 8 14 14 15 16 16 11 12 12 18 30 30 19 31 31 19 20 20 17 32 32 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.6505 117.1473 115.8012 113.4306 109.1709 110.1002 108.074 108.2196 107.6694 120.4248 120.4393 119.1355 114.2452 109.8619 109.7751 109.6447 106.936 106.0219 120.3691 118.3999 121.2285 120.8107 121.3792 117.81 120.9974 120.3299 118.6535 116.8972 122.5539 120.4592 123.7978 115.4852 120.716 122.9065 118.6228 118.4687 118.8703 122.591 118.4687 120.5456 120.4225 119.0316 120.746 117.9518 121.3016 118.116 121.0829 120.794 121.1155 119.6016 119.2828 121.0066 119.7351 119.2583 111.5088 111.6657 110.7962 108.1784 107.0421 107.4395 105.0938 110.8265 110.051 110.8195 109.7933 110.1488 111.0794 105.0391 111.4732 109.8251 109.3794 109.9699 110.3182 110.4693 105.1475 110.3848 109.9596 110.446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 11 11 11 22 22 12 12 12 23 23 14 14 14 7 7 24 24 25 25 6 6 6 24 24 24 25 25 25 5 5 9 9 5 5 8 8 5 5 26 26 27 27 6 6 28 28 6 6 29 29 4 4 7 7 1 1 9 9 2 2 8 8 10 10 16 16 10 10 15 15 13 13 30 30 13 13 31 31 19 19 20 20 18 18 20 20 18 18 18 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 11 11 21 21 21 12 12 22 22 22 14 14 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 9 14 37 38 39 8 14 40 41 42 11 12 43 44 45 8 9 8 9 8 9 10 26 27 10 26 27 10 26 27 12 28 12 28 11 29 11 29 4 13 4 13 4 13 2 14 2 14 1 14 1 14 15 16 15 16 3 12 3 12 3 11 3 11 18 30 18 30 19 31 19 31 17 32 17 32 17 33 17 33 15 32 15 32 16 33 16 33 34 35 36 34 35 125.472 -57.9621 178.587 58.8213 -63.2621 -2.3609 178.0081 -60.2957 -178.9764 61.9648 -120.5062 62.5844 58.8804 -63.4418 177.3925 -86.6936 93.0688 152.7325 -27.5051 34.7361 -145.5015 80.7629 -42.9284 -159.1427 -158.0452 78.2635 -37.9508 -41.7144 -165.4057 78.3799 178.8368 -0.5863 -0.9286 179.6483 -178.3188 1.5467 1.4467 -178.6879 8.9878 -172.6024 132.7958 -48.7944 -112.6819 65.728 179.5088 -0.8786 -1.0846 178.5279 176.4873 -0.1548 -3.3829 179.975 178.7911 -0.6897 0.3703 -179.1104 4.8887 -178.0733 -178.6644 -1.6264 -1.2931 -178.2143 179.0637 2.1424 -179.5549 0.2431 -0.0734 179.7246 179.6908 -0.0396 0.1867 -179.5436 -0.2601 179.8329 179.9391 0.0321 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:20,21,22,23,18,19,5,15,16,7,9,8,17,6,13,10,11,12,14,4,1,2,3/E:(2,3)(5,6)(8,9)(11,12)(17,18)(21,22)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4s7;s1s9;s2s8;s10;s3s11s12;s13;s13;;s15s17;s16s17;s17;s1;s2;s3;s5;s5;s7;s7;s8;s9;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.827913 0.000000 2.919758 2.724654 0.000000 7.029799 5.215562 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1.524731 0.000000 5.682748 5.732678 6.550698 2.443718 1.551417 2.571560 0.000000 4.234525 2.487641 3.773480 3.196170 2.554146 1.417625 3.390693 0.000000 2.407088 4.224854 3.738559 4.736218 2.549717 1.412242 3.443473 2.439993 0.000000 6.625301 5.547567 6.914136 1.268857 2.591979 3.325672 1.534864 3.541500 4.451333 0.000000 1.409563 3.700875 2.438308 5.641261 3.855457 2.458480 4.676154 2.827524 1.415089 5.471162 0.000000 3.761569 1.407417 2.489885 4.422460 3.853749 2.455645 4.636494 1.412659 2.819516 4.758436 2.448081 0.000000 7.555699 6.534668 7.845369 2.405684 3.974260 4.627852 2.611335 4.803839 5.584017 1.501186 6.510731 5.856041 0.000000 2.482308 2.397819 1.410730 5.524905 4.383266 2.858826 5.180010 2.468918 2.461819 5.610013 1.421035 1.427997 6.635850 0.000000 7.705186 7.477174 8.382968 3.704576 4.548999 5.233296 3.012935 5.676200 5.915167 2.566926 6.863798 6.662143 1.420668 7.203009 0.000000 8.617642 6.868541 8.517887 2.827526 5.103645 5.643659 3.905660 5.511788 6.700631 2.514486 7.500748 6.460719 1.422418 7.399464 2.442969 0.000000 9.777016 8.815700 10.028464 5.101383 6.774262 7.345547 5.304299 7.462530 8.118797 4.365901 8.899730 8.308826 2.865443 8.988186 2.463736 2.461424 0.000000 8.851626 8.551653 9.460202 4.863800 5.958037 6.587967 4.422971 6.947011 7.217782 3.852776 8.077715 7.840945 2.458257 8.365558 1.410127 2.815596 1.418979 0.000000 9.650583 8.021968 9.575383 4.232833 6.387318 6.913890 5.069312 6.809615 7.869073 3.815624 8.620187 7.666716 2.458204 8.530667 2.818451 1.405487 1.422472 2.437079 0.000000 11.062383 10.130956 11.293307 6.585992 8.274470 8.817033 6.787973 8.914391 9.530031 5.882551 10.253421 9.688167 4.382219 10.326491 3.856301 3.851302 1.516966 2.556817 2.556177 0.000000 1.479095 5.333529 2.954403 8.073186 6.052492 4.777243 6.973826 5.123379 3.554972 7.899894 2.458643 4.434869 8.917685 3.091050 9.142835 9.936754 11.204857 10.309157 11.013582 12.501077 0.000000 6.184602 1.466313 4.260312 4.484941 5.234038 4.282920 5.832005 2.865720 5.110767 5.323217 4.899184 2.452378 6.283386 3.737225 7.425295 6.371762 8.527638 8.453970 7.543683 9.835602 6.701177 0.000000 3.916784 2.973137 1.479071 7.101601 6.595951 5.114053 7.089355 4.436136 4.741942 7.215099 3.537674 3.117450 7.925135 2.448298 8.450985 8.424993 9.798503 9.368984 9.341469 10.947226 4.164287 4.325467 0.000000 4.936312 5.858115 6.242006 3.869869 1.105669 2.157436 2.166508 3.412365 2.663573 3.488022 4.062300 4.584648 4.757074 4.865347 5.103988 5.982969 7.453926 6.500483 7.206535 8.925757 5.969624 6.170132 7.188180 0.000000 5.778623 5.094575 6.274224 2.511854 1.104975 2.168819 2.167910 2.713493 3.392042 2.693299 4.582778 4.098154 4.172121 4.884217 4.989145 5.099592 7.025143 6.371512 6.454950 8.540320 6.748954 5.010218 7.078928 1.784693 0.000000 5.145459 5.792762 6.225413 3.219821 2.190806 2.707132 1.107089 3.614179 3.185314 2.173469 4.305529 4.633925 2.813075 4.929569 2.817861 4.175952 5.192881 4.161874 5.173992 6.608177 6.536478 6.109495 6.679919 2.626652 3.076956 0.000000 6.465063 6.807299 7.575733 3.084501 2.192622 3.493287 1.111022 4.416256 4.246578 2.140953 5.567408 5.697219 2.891675 6.196691 3.017607 4.204827 5.333996 4.357299 5.245987 6.767879 7.744270 6.852737 8.163541 2.370491 2.630249 1.771720 0.000000 5.326724 2.772312 4.673491 2.461307 2.732613 2.163005 3.408314 1.093102 3.421936 3.157815 3.920439 2.188982 4.442308 3.465920 5.525940 4.951725 7.118148 6.763212 6.299973 8.578248 6.195469 2.551642 5.183833 3.728778 2.504036 3.882306 4.374807 0.000000 2.580690 5.318533 4.593108 5.308056 2.781146 2.191903 3.559819 3.444652 1.095153 4.831632 2.155892 3.914152 5.888457 3.437313 6.003992 7.133877 8.339409 7.295853 8.245018 9.724097 3.730060 6.188140 5.617414 2.478016 3.737407 3.203782 4.128407 4.340713 0.000000 7.124054 7.563288 8.155920 4.066347 4.164314 4.893234 2.649063 5.589243 5.386001 2.808474 6.407388 6.582999 2.189099 6.950290 1.094828 3.443069 3.445591 2.164611 3.913125 4.720534 8.572856 7.683119 8.355065 4.522276 4.781182 2.235497 2.514841 5.612587 5.301209 0.000000 8.756069 6.419934 8.368771 2.463412 5.139364 5.604242 4.204359 5.245299 6.790890 2.677899 7.535952 6.177313 2.164032 7.272803 3.426281 1.095170 3.460210 3.910562 2.184995 4.739508 9.987780 5.723296 8.281698 6.105492 4.936809 4.646846 4.610230 4.514185 7.346362 4.338382 0.000000 9.176227 9.355201 10.018524 5.833053 6.589962 7.221902 5.049591 7.712971 7.691169 4.736146 8.544688 8.569732 3.447847 8.954608 2.172126 3.912035 2.176623 1.096448 3.432517 2.759949 10.652233 9.368813 9.930406 7.000795 7.108026 4.640981 4.872908 7.633616 7.641154 2.483049 5.006959 0.000000 10.515166 8.480485 10.213509 4.880369 7.272541 7.747339 6.036758 7.493495 8.757015 4.683742 9.443486 8.286195 3.448904 9.229812 3.915290 2.169725 2.179821 3.432152 1.096847 2.757122 11.843381 7.865733 9.886031 8.140791 7.242491 6.195531 6.241756 6.893540 9.202679 5.009963 2.518557 4.340559 0.000000 11.927048 10.681581 12.045048 6.933879 8.853377 9.467954 7.399374 9.494048 10.286549 6.370811 11.044298 10.313517 4.902788 11.057129 4.583472 4.140775 2.179594 3.389834 2.771329 1.104773 13.350046 10.248137 11.699979 9.531805 8.998199 7.355685 7.333711 9.047869 10.516252 5.509646 4.876098 3.687913 2.607869 0.000000 11.335660 10.839208 11.812351 7.226919 8.628737 9.238543 7.095679 9.485029 9.852542 6.387230 10.622738 10.287845 4.903167 10.826724 4.089934 4.630168 2.180497 2.688370 3.459391 1.103391 12.799169 10.636714 11.517328 9.168546 8.972398 6.839394 6.952100 9.225928 9.929713 4.765773 5.599905 2.449581 3.798776 1.788461 0.000000 11.090847 10.067908 11.164690 7.004923 8.718496 9.086185 7.273926 9.086340 9.736136 6.345880 10.321447 9.715932 4.874465 10.308253 4.403866 4.283323 2.172693 3.164229 3.000236 1.107462 12.510681 9.817616 10.680999 9.423312 9.033139 6.992469 7.393933 8.795985 9.991354 5.253722 5.101693 3.329784 3.045910 1.778804 1.782241 0.000000 2.061145 6.340950 3.812466 8.954855 6.854861 5.658605 7.674536 6.111430 4.341732 8.674446 3.338548 5.447948 9.607284 4.065931 9.696372 10.673314 11.765625 10.806034 11.684557 13.007357 1.101094 7.734098 4.828569 6.682346 7.629101 7.132846 8.384194 7.196703 4.312368 9.057606 10.804764 11.051481 12.544757 13.905250 13.235582 12.991982 0.000000 2.135941 4.829113 2.243003 8.226734 6.502787 5.098373 7.424961 5.141462 4.056367 8.176365 2.751559 4.189919 9.184472 2.842765 9.517936 10.084378 11.443379 10.656315 11.159687 12.725308 1.102334 6.247577 3.405692 6.578329 7.111207 7.021640 8.290293 6.172578 4.472866 9.054264 10.052669 11.065228 11.918201 13.550664 13.100434 12.666215 1.813935 0.000000 2.130385 5.565025 3.542320 8.102700 5.896308 4.734285 7.001560 5.155993 3.586921 7.999547 2.774227 4.626333 9.141947 3.466356 9.430337 10.191584 11.587904 10.673214 11.345650 12.943290 1.107808 6.828700 4.913941 5.694148 6.494445 6.706886 7.700636 6.180820 3.682323 8.834625 10.191465 11.048775 12.185722 13.751353 13.242599 13.034090 1.807143 1.812090 0.000000 6.422702 2.131194 4.749706 4.377115 4.978477 4.188358 5.771474 2.848143 5.131037 5.338581 5.094656 2.763268 6.464716 4.084814 7.663502 6.609091 8.893234 8.778102 7.872599 10.261799 6.870758 1.106650 5.098424 5.852564 4.564443 6.216250 6.709839 2.367552 6.161747 7.878740 5.901203 9.712117 8.216125 10.625390 11.044011 10.351851 7.947841 6.498758 6.819516 0.000000 6.928182 2.048835 4.668272 5.443439 6.334190 5.353190 6.900626 3.939670 6.096025 6.313381 5.728808 3.330072 7.171519 4.446090 8.326183 7.116423 9.236853 9.272316 8.202000 10.470644 7.314708 1.100204 4.512926 7.265067 6.092217 7.148453 7.924223 3.644955 7.185239 8.644805 6.410176 10.199306 8.411191 10.844280 11.323160 10.373199 8.327640 6.723640 7.483508 1.805818 0.000000 6.465537 2.136243 4.799003 3.721062 4.967359 4.201616 5.288788 2.845194 5.172639 4.557450 5.144225 2.781256 5.367585 4.118919 6.548178 5.338716 7.491268 7.502829 6.473016 8.776177 7.190611 1.106882 4.716604 5.999196 4.757887 5.570482 6.299349 2.315993 6.211334 6.913812 4.678968 8.450012 6.767246 9.164173 9.604674 8.758363 8.184828 6.830646 7.385104 1.806316 1.807610 0.000000 3.777795 3.569967 2.132967 6.986316 6.493408 5.083050 6.775754 4.584540 4.634088 6.923584 3.518511 3.458330 7.475477 2.732284 7.850814 8.016653 9.157963 8.685150 8.831089 10.244169 4.313633 4.851294 1.106808 7.077592 7.102217 6.221573 7.827786 5.361436 5.413953 7.731641 8.005340 9.169376 9.416170 11.054815 10.759378 9.938764 4.837103 3.754810 5.190902 5.677184 5.145465 5.013929 0.000000 4.724505 2.310054 2.131904 6.675936 6.580191 5.156629 7.038834 4.215981 5.085370 6.944717 4.062866 2.900457 7.639191 2.766162 8.315139 7.976960 9.494080 9.208136 8.900551 10.640690 5.045552 3.484170 1.102915 7.303466 6.922814 6.749735 8.142362 4.764902 6.066452 8.353443 7.718376 9.865444 9.351076 11.316946 11.299002 10.364622 5.809259 4.295356 5.670919 4.368449 3.532371 3.874743 1.814346 0.000000 4.449887 3.830313 2.061850 8.189107 7.618234 6.115722 8.158976 5.460633 5.635720 8.315244 4.330406 4.101698 9.015762 3.332886 9.513763 9.498089 10.824760 10.401880 10.383424 11.931939 4.383270 5.147519 1.101111 8.155325 8.098670 7.727367 9.223063 6.209682 6.449244 9.399765 9.346210 10.931617 10.902214 12.695199 12.495558 11.616318 4.907880 3.462302 5.171339 5.899459 5.169099 5.637494 1.808177 1.810339 0.000000 0.4233440 0.1072945 0.1023389 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= 270 270 270 270 270 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 13662 LenP2D= 41930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.58D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 256 256 257 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1036.33351946879 -1036.41399897878 -0.080479509996 -1036.61809245171 -0.204093472923 -1035.43090460434 1.187187847371 -1036.56006635462 -1.129161750285 -1036.70591221668 -0.145845862057 -1036.70919135413 -0.003279137456 -1036.70950148250 -0.000310128366 -1036.70958883526 -0.000087352757 -1036.70959234954 -0.000003514288 -1036.70954054066 0.000051808884 -1036.70954093533 -0.000000394670 -1036.70954088355 0.000000051781 -1036.70954109367 -0.000000210117 -1036.70954111096 -0.000000017290 -1036.70954111138 -0.000000000425 -1036.70954111148 -0.000000000096 -1036.70954111147 0.000000000005 -1036.70954111 18 1.032900890415e+03 -6.322021476371e+03 2.300981703389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.91618983e-02 1.43830238e+00 -1.08831611e-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 43 44 45 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005252575 -0.000496429 -0.009969477 -0.007142081 0.004838926 0.010248852 -0.004836553 -0.002077446 0.006941657 0.022631518 -0.030473698 0.067933822 -0.002442890 -0.017563831 0.002866091 0.004762879 -0.010199894 -0.001409474 0.005624968 -0.003602828 -0.013859283 0.002025468 -0.000275868 0.005238406 0.000266989 0.001849524 0.005118216 -0.014942769 0.028546077 -0.061834999 0.014512007 -0.008709210 -0.000538057 -0.001917699 0.001011726 -0.012139969 0.001861809 -0.007089169 0.003188748 0.006517444 -0.011763686 -0.004595491 -0.008793630 -0.004953035 -0.007908847 0.007314591 -0.002749568 0.008409222 0.000914179 0.006851113 -0.002770027 -0.003026599 0.000602561 -0.000845526 0.002895796 0.000334228 0.001848959 0.000825756 0.012468901 -0.002253438 -0.006862432 -0.006305061 -0.010371506 -0.009694609 0.006643568 0.002510985 -0.012993546 0.001280157 0.008416195 0.000063794 0.002927206 -0.000165171 0.001233713 0.003985777 -0.002719567 -0.000453592 0.000095395 0.003325519 -0.000088079 0.000655790 0.003272549 0.001967495 -0.001084943 0.003256036 -0.000116341 -0.001941400 -0.004183554 -0.000735792 -0.000907243 -0.001022663 0.000991688 -0.002289519 0.000916649 -0.003530739 0.003223488 -0.002818740 0.004192476 0.003687469 0.001076133 0.003879535 0.000570599 0.001033592 -0.002852673 0.000173970 -0.003038622 -0.002045524 0.003227542 0.002981151 -0.006641089 0.004330800 -0.003137478 -0.004050096 0.007697642 -0.000817459 -0.004489541 0.002201836 -0.001201861 0.003068496 -0.006204866 0.004250961 0.004933392 -0.000598410 0.006888413 0.007852062 0.000983500 0.001396935 0.005277386 0.007543717 -0.006441469 0.001181069 0.003937017 0.001641665 -0.001885655 0.009617573 0.001281923 0.067933822 0.010439890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.73194207433 -1036.73227688793 -0.000334813607 -1036.73223013026 0.000046757669 -1036.73222774209 0.000002388175 -1036.73223113011 -0.000003388026 -1036.73223112866 0.000000001455 -1036.73223124561 -0.000000116956 -1036.73223124895 -0.000000003339 -1036.73223124920 -0.000000000244 -1036.73223124922 -0.000000000026 -1036.73223124924 -0.000000000018 -1036.73223125 11 1.031611803740e+03 -6.073866211735e+03 2.178001436155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786488 -18.768395 -18.763854 -18.754392 -9.990035 -9.955221 -9.947448 -9.945238 -9.943324 -9.933399 -9.926661 -9.922572 -9.922224 -9.921746 -9.916733 -9.915576 -9.915054 -9.908522 -9.904513 -9.903871 -9.896312 -9.887284 -9.886177 -0.964317 -0.948470 -0.944996 -0.927951 -0.792239 -0.766611 -0.725431 -0.711565 -0.687286 -0.675662 -0.669380 -0.642172 -0.634985 -0.617027 -0.603203 -0.579853 -0.559355 -0.545427 -0.527263 -0.513105 -0.492734 -0.464474 -0.455639 -0.442707 -0.438717 -0.428425 -0.422380 -0.413505 -0.411228 -0.406686 -0.395307 -0.392632 -0.385726 -0.384157 -0.383684 -0.379695 -0.375551 -0.371498 -0.365725 -0.360860 -0.349243 -0.346241 -0.338990 -0.328919 -0.321976 -0.317040 -0.314551 -0.309915 -0.302808 -0.298616 -0.289806 -0.284221 -0.268085 -0.253811 -0.239124 -0.229909 -0.222677 -0.218779 -0.204981 -0.181792 -0.174913 -0.095680 -0.049525 -0.021576 -0.014876 -0.008400 0.031517 0.062020 0.074974 0.077985 0.087531 0.093143 0.096360 0.096719 0.103948 0.112251 0.117672 0.129168 0.134806 0.139830 0.143062 0.144361 0.146471 0.150113 0.157927 0.161506 0.165468 0.167277 0.173115 0.175779 0.177314 0.179305 0.184083 0.187986 0.192847 0.196373 0.197954 0.202387 0.203786 0.215644 0.219173 0.226371 0.228723 0.236134 0.236767 0.240856 0.243774 0.253353 0.258579 0.262467 0.267826 0.279605 0.282687 0.288109 0.291402 0.301892 0.308614 0.311681 0.317091 0.321874 0.326147 0.327247 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13232 0.85943 0.94155 0.90785 1.02196 1.25303 1.15313 0.20328 0.44204 0.38334 1.13232 0.85937 0.94265 0.90745 1.16562 1.28996 0.97493 0.35889 0.46871 0.18420 1.13231 0.85944 0.93874 0.91377 1.06674 1.04090 1.32325 0.31624 0.26849 0.44047 1.13252 0.85917 0.97245 0.87548 1.08120 1.19784 1.09001 0.39211 0.40297 0.24483 1.17424 0.81417 0.71817 0.71133 0.86537 0.87680 0.93862 0.10322 0.15861 0.21738 1.17440 0.81394 0.75386 0.39549 0.89294 0.78127 0.90546 -0.15113 0.15109 -0.28476 1.17427 0.81410 0.72485 0.66190 0.89763 0.88938 0.89032 0.16131 0.13292 0.17543 1.17427 0.81395 0.74083 0.58775 0.90617 0.82139 0.92433 0.15711 0.27050 0.17133 1.17432 0.81401 0.74439 0.57056 0.89522 0.81400 0.92787 0.17181 0.26709 0.23491 1.17466 0.81372 0.79218 0.36653 0.73822 0.84225 0.86605 0.12682 0.08019 0.05812 1.17443 0.81392 0.76650 0.34745 0.86542 0.83935 0.83019 -0.03877 0.17898 -0.03217 1.17443 0.81386 0.76950 0.32724 0.94567 0.82762 0.76530 -0.05553 0.20185 -0.04990 1.17436 0.81387 0.75239 0.47197 0.82409 0.86585 0.91722 0.13242 -0.00013 -0.25878 1.17434 0.81393 0.75532 0.37900 0.77243 0.86609 0.92240 0.01393 0.20298 0.06822 1.17440 0.81397 0.75341 0.56911 0.80231 0.87375 0.93076 0.19607 0.11088 0.11102 1.17440 0.81399 0.75528 0.55830 0.78532 0.86653 0.95096 0.16537 0.11376 0.17395 1.17447 0.81402 0.76276 0.39185 0.78400 0.85384 0.91827 0.09766 -0.01403 -0.22624 1.17439 0.81402 0.75044 0.55601 0.81174 0.87178 0.92996 0.19868 0.14339 0.16619 1.17439 0.81404 0.75033 0.56188 0.81652 0.87689 0.92108 0.21609 0.13551 0.10004 1.17419 0.81432 0.72352 0.73216 0.91014 0.88806 0.93566 0.20608 0.16986 0.25046 1.17438 0.81431 0.74778 0.69178 0.74756 0.89404 0.98423 0.09879 0.16591 0.20774 1.17435 0.81430 0.74851 0.68880 0.85005 0.96927 0.81392 0.13888 0.19936 0.13931 1.17438 0.81431 0.74784 0.68911 0.96960 0.70406 0.95047 0.20837 0.07593 0.18408 0.51402 0.28073 0.50926 0.25219 0.50848 0.24293 0.50680 0.25356 0.51074 0.20224 0.51249 0.23094 0.51791 0.23885 0.51027 0.21635 0.51589 0.24991 0.51541 0.25010 0.50835 0.26086 0.51048 0.26154 0.50563 0.25392 0.51472 0.26274 0.50741 0.22641 0.51309 0.27680 0.51160 0.26004 0.51355 0.24871 0.51131 0.25885 0.51262 0.27123 0.50924 0.23513 0.51479 0.26121 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.297940 -0.284095 -0.300349 -0.248582 -0.577902 0.567443 -0.522105 -0.567628 -0.614179 0.141252 0.254704 0.279962 0.306732 0.031362 -0.335677 -0.357863 0.443406 -0.416600 -0.366762 -0.804443 -0.526528 -0.536750 -0.518151 0.205252 0.238549 0.248586 0.239636 0.287027 0.256565 0.243245 0.273380 0.234203 0.234495 0.230789 0.227971 0.240451 0.222547 0.266179 0.210106 0.228353 0.237744 0.229841 0.216144 0.255628 0.224003 0.00000 1.21722713e+00 1.09247975e+00 -1.50208732e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0939 2.7768 -0.3818 4.1747 -127.5410 -123.6035 -125.2154 8.9660 -7.0810 3.4221 -2.0877 1.8498 0.2379 8.9660 -7.0810 3.4221 19.9919 -9.8237 51.5039 51.3576 61.3089 -19.8298 23.6739 -10.3366 -8.2014 -19.1512 -9044.1923 -2945.1396 -1799.7783 -1500.0194 457.0194 -1560.1240 43.0086 218.4962 25.4333 -1727.3392 -1871.2615 -803.2011 115.0153 95.8564 -542.5325 0 -1036.7322312 4.048E-9 7.025E-6 -1.5521244,1.3752503,0.1768741,6.6660246,-5.2645756,2.5442146 C01 [X(C19H22O4)] 1.2172271 1.0924797 -0.1502087 @ -0.000013784 -0.000002925 -0.000013937 0.000007669 -0.000008638 -0.000001050 0.000013870 0.000000936 0.000024205 0.000000009 0.000007085 0.000002844 -0.000001007 -0.000008650 -0.000002565 -0.000004926 0.000010734 0.000007450 0.000004237 0.000005945 -0.000018040 -0.000007860 -0.000015625 -0.000014296 -0.000001257 0.000003890 0.000000577 0.000005416 -0.000012572 -0.000004617 0.000016362 -0.000000594 0.000007653 0.000005460 0.000006217 0.000014768 0.000007864 0.000012904 0.000009629 -0.000012180 -0.000000053 -0.000006476 0.000009809 0.000002702 -0.000006526 -0.000001938 -0.000010036 -0.000003348 -0.000010202 -0.000000001 0.000009865 -0.000003288 -0.000002498 0.000001886 -0.000000840 0.000001230 -0.000004936 -0.000023965 0.000016455 0.000005025 0.000004813 -0.000010839 -0.000005541 0.000001570 -0.000002128 -0.000002376 -0.000009134 -0.000009238 -0.000006255 -0.000000629 -0.000001533 0.000005063 0.000002569 -0.000002752 0.000000631 0.000006348 0.000003429 0.000002924 -0.000008145 0.000004299 0.000001930 0.000002391 0.000003009 -0.000000284 -0.000001534 0.000000693 -0.000001430 -0.000005336 0.000006783 -0.000000737 -0.000000279 0.000001386 -0.000002522 -0.000006994 0.000005492 -0.000000418 -0.000005610 0.000007291 -0.000004122 0.000005766 -0.000011129 -0.000003461 0.000003561 0.000003599 -0.000002944 0.000012272 -0.000002349 0.000000524 0.000001725 0.000003030 0.000002272 0.000001445 0.000000868 0.000005382 -0.000000616 0.000003068 0.000000395 0.000001268 -0.000002426 -0.000003211 0.000003032 -0.000002176 -0.000000075 -0.000000092 -0.000001461 0.000002592 0.000002384 0.000000809 0.000007035 -0.000001015 -0.000001925 -0.000001137 0.000000792 -0.000002309 -0.000002346 292.2008999999998 AuxInfo=1/0/N:20,21,22,23,18,19,5,15,16,7,9,8,17,6,13,10,11,12,14,4,1,2,3/E:(2,3)(5,6)(8,9)(11,12)(17,18)(21,22)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4s7;s1s9;s2s8;s10;s3s11s12;s13;s13;;s15s17;s16s17;s17;s1;s2;s3;s5;s5;s7;s7;s8;s9;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000260072 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:20,21,22,23,18,19,5,15,16,7,9,8,17,6,13,10,11,12,14,4,1,2,3/E:(2,3)(5,6)(8,9)(11,12)(17,18)(21,22)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4s7;s1s9;s2s8;s10;s3s11s12;s13;s13;;s15s17;s16s17;s17;s1;s2;s3;s5;s5;s7;s7;s8;s9;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4585.inp" -scrdir="/scratch/" chk=000260072-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 000260072 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000130 0.000037 0.116803 0.025871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.334057e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1827.5207298181 274 640 274 84 84 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:20,21,22,23,18,19,5,15,16,7,9,8,17,6,13,10,11,12,14,4,1,2,3/E:(2,3)(5,6)(8,9)(11,12)(17,18)(21,22)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4s7;s1s9;s2s8;s10;s3s11s12;s13;s13;;s15s17;s16s17;s17;s1;s2;s3;s5;s5;s7;s7;s8;s9;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.879953 0.000000 2.862908 2.794789 0.000000 6.934871 4.987324 6.794824 0.000000 4.953414 5.041690 5.793367 2.850887 0.000000 3.715103 3.769095 4.268902 3.407407 1.524732 0.000000 5.682748 5.732679 6.550698 2.443718 1.551417 2.571560 0.000000 4.234525 2.487642 3.773480 3.196170 2.554146 1.417625 3.390693 0.000000 2.407088 4.224854 3.738558 4.736218 2.549717 1.412241 3.443474 2.439993 0.000000 6.625301 5.547566 6.914135 1.268857 2.591979 3.325671 1.534864 3.541500 4.451333 0.000000 1.409563 3.700875 2.438308 5.641261 3.855457 2.458480 4.676155 2.827524 1.415089 5.471162 0.000000 3.761569 1.407418 2.489885 4.422460 3.853749 2.455645 4.636494 1.412659 2.819516 4.758435 2.448081 0.000000 7.555698 6.534668 7.845369 2.405684 3.974260 4.627852 2.611335 4.803839 5.584017 1.501187 6.510731 5.856041 0.000000 2.482308 2.397819 1.410729 5.524904 4.383266 2.858826 5.180011 2.468918 2.461819 5.610012 1.421035 1.427997 6.635850 0.000000 7.705186 7.477174 8.382967 3.704576 4.548998 5.233296 3.012935 5.676200 5.915167 2.566926 6.863798 6.662143 1.420668 7.203008 0.000000 8.617641 6.868541 8.517887 2.827527 5.103645 5.643659 3.905660 5.511788 6.700631 2.514486 7.500748 6.460719 1.422418 7.399463 2.442969 0.000000 9.777016 8.815700 10.028465 5.101384 6.774262 7.345547 5.304299 7.462531 8.118797 4.365901 8.899731 8.308827 2.865443 8.988186 2.463736 2.461424 0.000000 8.851625 8.551653 9.460202 4.863800 5.958037 6.587967 4.422971 6.947012 7.217782 3.852777 8.077715 7.840945 2.458258 8.365558 1.410127 2.815596 1.418979 0.000000 9.650583 8.021968 9.575383 4.232834 6.387317 6.913890 5.069311 6.809615 7.869073 3.815624 8.620187 7.666715 2.458204 8.530667 2.818451 1.405487 1.422472 2.437080 0.000000 11.062382 10.130956 11.293307 6.585993 8.274470 8.817033 6.787972 8.914391 9.530032 5.882551 10.253421 9.688166 4.382220 10.326490 3.856302 3.851303 1.516967 2.556817 2.556178 0.000000 1.479095 5.333529 2.954403 8.073185 6.052492 4.777242 6.973826 5.123378 3.554971 7.899893 2.458642 4.434868 8.917685 3.091050 9.142835 9.936754 11.204857 10.309156 11.013581 12.501077 0.000000 6.184602 1.466312 4.260312 4.484941 5.234038 4.282921 5.832006 2.865720 5.110767 5.323217 4.899185 2.452378 6.283386 3.737225 7.425295 6.371762 8.527638 8.453971 7.543683 9.835602 6.701177 0.000000 3.916785 2.973137 1.479071 7.101601 6.595951 5.114053 7.089355 4.436136 4.741942 7.215098 3.537675 3.117450 7.925134 2.448298 8.450985 8.424993 9.798504 9.368984 9.341469 10.947226 4.164287 4.325467 0.000000 4.936312 5.858115 6.242006 3.869868 1.105669 2.157436 2.166508 3.412364 2.663573 3.488022 4.062299 4.584648 4.757074 4.865347 5.103987 5.982969 7.453926 6.500483 7.206535 8.925757 5.969623 6.170132 7.188180 0.000000 5.778623 5.094576 6.274224 2.511854 1.104975 2.168819 2.167910 2.713493 3.392042 2.693299 4.582778 4.098154 4.172122 4.884217 4.989145 5.099593 7.025144 6.371512 6.454950 8.540320 6.748953 5.010219 7.078928 1.784692 0.000000 5.145458 5.792762 6.225413 3.219821 2.190806 2.707132 1.107089 3.614179 3.185314 2.173470 4.305529 4.633925 2.813075 4.929569 2.817861 4.175952 5.192881 4.161874 5.173992 6.608177 6.536478 6.109495 6.679919 2.626652 3.076955 0.000000 6.465063 6.807299 7.575732 3.084500 2.192622 3.493287 1.111022 4.416256 4.246578 2.140953 5.567408 5.697219 2.891675 6.196691 3.017606 4.204826 5.333995 4.357298 5.245986 6.767878 7.744270 6.852737 8.163541 2.370492 2.630249 1.771720 0.000000 5.326724 2.772312 4.673491 2.461307 2.732613 2.163005 3.408314 1.093102 3.421936 3.157814 3.920439 2.188983 4.442308 3.465920 5.525940 4.951725 7.118148 6.763212 6.299973 8.578248 6.195469 2.551643 5.183834 3.728777 2.504036 3.882306 4.374806 0.000000 2.580690 5.318534 4.593108 5.308056 2.781146 2.191903 3.559819 3.444651 1.095154 4.831631 2.155892 3.914152 5.888457 3.437314 6.003992 7.133877 8.339409 7.295852 8.245017 9.724097 3.730060 6.188140 5.617414 2.478015 3.737406 3.203782 4.128407 4.340713 0.000000 7.124053 7.563289 8.155920 4.066348 4.164314 4.893234 2.649063 5.589243 5.386002 2.808475 6.407388 6.582999 2.189100 6.950289 1.094828 3.443070 3.445591 2.164610 3.913125 4.720534 8.572855 7.683120 8.355065 4.522276 4.781182 2.235497 2.514841 5.612587 5.301209 0.000000 8.756069 6.419934 8.368771 2.463413 5.139364 5.604242 4.204359 5.245300 6.790890 2.677899 7.535952 6.177313 2.164031 7.272802 3.426281 1.095170 3.460209 3.910562 2.184995 4.739508 9.987779 5.723296 8.281697 6.105492 4.936810 4.646845 4.610230 4.514185 7.346361 4.338382 0.000000 9.176226 9.355201 10.018524 5.833053 6.589961 7.221901 5.049590 7.712971 7.691169 4.736147 8.544687 8.569732 3.447846 8.954607 2.172126 3.912035 2.176623 1.096448 3.432517 2.759949 10.652232 9.368813 9.930406 7.000795 7.108026 4.640981 4.872907 7.633616 7.641153 2.483049 5.006958 0.000000 10.515166 8.480485 10.213509 4.880369 7.272541 7.747339 6.036758 7.493495 8.757015 4.683742 9.443487 8.286195 3.448904 9.229812 3.915290 2.169725 2.179821 3.432152 1.096847 2.757122 11.843381 7.865734 9.886031 8.140791 7.242492 6.195531 6.241755 6.893540 9.202679 5.009963 2.518557 4.340559 0.000000 11.927049 10.681582 12.045049 6.933880 8.853377 9.467954 7.399374 9.494049 10.286550 6.370812 11.044299 10.313517 4.902788 11.057129 4.583473 4.140776 2.179595 3.389835 2.771330 1.104774 13.350047 10.248138 11.699979 9.531806 8.998200 7.355685 7.333711 9.047869 10.516252 5.509646 4.876098 3.687914 2.607869 0.000000 11.335659 10.839207 11.812350 7.226919 8.628737 9.238543 7.095678 9.485029 9.852542 6.387230 10.622737 10.287844 4.903167 10.826723 4.089934 4.630167 2.180496 2.688369 3.459391 1.103391 12.799168 10.636714 11.517328 9.168545 8.972397 6.839394 6.952099 9.225928 9.929712 4.765773 5.599905 2.449581 3.798776 1.788462 0.000000 11.090846 10.067908 11.164690 7.004923 8.718495 9.086185 7.273926 9.086340 9.736136 6.345880 10.321447 9.715931 4.874464 10.308252 4.403866 4.283322 2.172693 3.164229 3.000236 1.107461 12.510680 9.817615 10.680998 9.423311 9.033139 6.992468 7.393932 8.795984 9.991353 5.253721 5.101692 3.329784 3.045910 1.778804 1.782241 0.000000 2.061145 6.340950 3.812466 8.954855 6.854861 5.658605 7.674537 6.111430 4.341731 8.674445 3.338547 5.447948 9.607284 4.065931 9.696372 10.673314 11.765626 10.806034 11.684557 13.007357 1.101094 7.734097 4.828570 6.682345 7.629101 7.132846 8.384194 7.196703 4.312368 9.057606 10.804764 11.051481 12.544758 13.905250 13.235581 12.991981 0.000000 2.135942 4.829113 2.243003 8.226734 6.502787 5.098373 7.424961 5.141462 4.056367 8.176364 2.751558 4.189919 9.184472 2.842765 9.517936 10.084378 11.443379 10.656314 11.159686 12.725307 1.102334 6.247577 3.405692 6.578329 7.111207 7.021640 8.290293 6.172578 4.472866 9.054264 10.052669 11.065228 11.918201 13.550664 13.100434 12.666215 1.813935 0.000000 2.130385 5.565025 3.542319 8.102700 5.896309 4.734286 7.001561 5.155992 3.586921 7.999547 2.774227 4.626333 9.141947 3.466357 9.430337 10.191584 11.587904 10.673214 11.345650 12.943290 1.107808 6.828700 4.913942 5.694148 6.494445 6.706886 7.700636 6.180820 3.682323 8.834625 10.191465 11.048775 12.185723 13.751354 13.242599 13.034089 1.807142 1.812089 0.000000 6.422702 2.131194 4.749706 4.377115 4.978477 4.188359 5.771474 2.848143 5.131037 5.338581 5.094656 2.763268 6.464716 4.084814 7.663502 6.609091 8.893234 8.778103 7.872599 10.261800 6.870757 1.106650 5.098424 5.852564 4.564444 6.216250 6.709840 2.367552 6.161747 7.878741 5.901203 9.712117 8.216126 10.625390 11.044011 10.351851 7.947841 6.498758 6.819516 0.000000 6.928183 2.048836 4.668272 5.443439 6.334190 5.353190 6.900626 3.939671 6.096025 6.313381 5.728809 3.330073 7.171519 4.446091 8.326183 7.116423 9.236853 9.272316 8.202000 10.470644 7.314708 1.100204 4.512926 7.265067 6.092218 7.148453 7.924223 3.644955 7.185239 8.644806 6.410176 10.199306 8.411191 10.844280 11.323160 10.373199 8.327640 6.723640 7.483509 1.805818 0.000000 6.465538 2.136244 4.799004 3.721062 4.967359 4.201616 5.288788 2.845195 5.172639 4.557449 5.144226 2.781257 5.367584 4.118919 6.548178 5.338716 7.491268 7.502830 6.473016 8.776177 7.190611 1.106882 4.716604 5.999196 4.757887 5.570482 6.299348 2.315993 6.211334 6.913812 4.678968 8.450011 6.767246 9.164173 9.604673 8.758362 8.184829 6.830647 7.385105 1.806316 1.807610 0.000000 3.777794 3.569967 2.132966 6.986316 6.493408 5.083049 6.775754 4.584540 4.634088 6.923583 3.518510 3.458329 7.475476 2.732283 7.850814 8.016653 9.157964 8.685150 8.831089 10.244169 4.313632 4.851294 1.106808 7.077592 7.102217 6.221573 7.827786 5.361436 5.413953 7.731641 8.005340 9.169376 9.416171 11.054816 10.759378 9.938764 4.837102 3.754810 5.190901 5.677183 5.145466 5.013930 0.000000 4.724505 2.310054 2.131904 6.675936 6.580191 5.156629 7.038834 4.215981 5.085370 6.944717 4.062866 2.900457 7.639191 2.766162 8.315139 7.976960 9.494080 9.208136 8.900551 10.640690 5.045552 3.484170 1.102914 7.303466 6.922815 6.749735 8.142362 4.764903 6.066452 8.353443 7.718376 9.865444 9.351077 11.316946 11.299001 10.364621 5.809259 4.295356 5.670919 4.368449 3.532371 3.874744 1.814346 0.000000 4.449888 3.830313 2.061851 8.189107 7.618234 6.115722 8.158976 5.460633 5.635720 8.315244 4.330406 4.101698 9.015762 3.332886 9.513763 9.498088 10.824760 10.401880 10.383424 11.931938 4.383270 5.147518 1.101111 8.155325 8.098670 7.727367 9.223063 6.209683 6.449245 9.399765 9.346209 10.931616 10.902214 12.695200 12.495557 11.616317 4.907881 3.462303 5.171340 5.899459 5.169099 5.637494 1.808177 1.810338 0.000000 C19H22O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:20,21,22,23,18,19,5,15,16,7,9,8,17,6,13,10,11,12,14,4,1,2,3/E:(2,3)(5,6)(8,9)(11,12)(17,18)(21,22)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4s7;s1s9;s2s8;s10;s3s11s12;s13;s13;;s15s17;s16s17;s17;s1;s2;s3;s5;s5;s7;s7;s8;s9;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4233440 0.1072945 0.1023389 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= 16653 NPrTT= 84804 LenC2= 13662 LenP2D= 41930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.58D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1036.37091846647 -1036.49394693639 -0.123028469919 -1036.59590669237 -0.101959755978 -1034.19993277402 2.395973918349 -1036.41355770580 -2.213624931778 -1036.71613155557 -0.302573849776 -1036.72848567997 -0.012354124398 -1036.73165303733 -0.003167357357 -1036.73212542597 -0.000472388640 -1036.73212933922 -0.000003913251 -1036.73214663680 -0.000017297579 -1036.73214585196 0.000000784834 -1036.73214726963 -0.000001417662 -1036.73214733665 -0.000000067025 -1036.73214739464 -0.000000057989 -1036.73214739907 -0.000000004431 -1036.73214739921 -0.000000000139 -1036.73214739921 0.000000000000 -1036.73214739922 -0.000000000010 -1036.73214740 19 1.031612309274e+03 -6.073867491958e+03 2.178002305466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133301. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 4.42D+02 1.24D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.35D+02 1.90D+00. 135 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 4.38D-01 5.48D-02. 135 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.57D-04 7.81D-04. 87 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.71D-08 1.01D-05. 5 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.92D-12 8.52D-08. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.17D-15 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 635 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.301 -11.219 227.346 -8.124 -5.383 177.687 419.394 -6.744 462.968 -18.211 -38.031 326.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4502S 2018-02-20T12:15:11.000+01:00 -18.78648 -18.76839 -18.76385 -18.75439 -9.99002 -9.95521 -9.94743 -9.94522 -9.94332 -9.93339 -9.92667 -9.92256 -9.92222 -9.92175 -9.91673 -9.91557 -9.91505 -9.90852 -9.90449 -9.90387 -9.89631 -9.88727 -9.88615 -0.96431 -0.94847 -0.94499 -0.92795 -0.79224 -0.76660 -0.72543 -0.71156 -0.68728 -0.67566 -0.66937 -0.64217 -0.63498 -0.61702 -0.60320 -0.57985 -0.55935 -0.54542 -0.52726 -0.51310 -0.49273 -0.46447 -0.45563 -0.44270 -0.43871 -0.42842 -0.42237 -0.41350 -0.41122 -0.40668 -0.39530 -0.39263 -0.38572 -0.38415 -0.38368 -0.37969 -0.37555 -0.37150 -0.36572 -0.36086 -0.34924 -0.34624 -0.33898 -0.32891 -0.32197 -0.31704 -0.31455 -0.30991 -0.30281 -0.29861 -0.28980 -0.28422 -0.26808 -0.25380 -0.23912 -0.22990 -0.22267 -0.21877 -0.20498 -0.18179 -0.17490 -0.09567 -0.04952 -0.02157 -0.01486 -0.00839 0.03153 0.06203 0.07497 0.07798 0.08754 0.09315 0.09637 0.09672 0.10395 0.11226 0.11769 0.12918 0.13481 0.13984 0.14307 0.14437 0.14648 0.15012 0.15793 0.16151 0.16549 0.16730 0.17312 0.17579 0.17731 0.17931 0.18410 0.18800 0.19287 0.19638 0.19797 0.20240 0.20380 0.21567 0.21919 0.22638 0.22874 0.23616 0.23679 0.24087 0.24379 0.25337 0.25859 0.26248 0.26787 0.27965 0.28269 0.28813 0.29142 0.30193 0.30868 0.31170 0.31710 0.32189 0.32619 0.32727 0.33230 0.33404 0.33965 0.34793 0.35191 0.35775 0.36541 0.36850 0.37742 0.38179 0.38937 0.39223 0.39470 0.40185 0.40594 0.41680 0.42146 0.42443 0.42486 0.43381 0.43528 0.43985 0.45065 0.45748 0.46258 0.47327 0.48329 0.48531 0.49320 0.51078 0.52124 0.53041 0.54536 0.55783 0.57915 0.58251 0.59848 0.60865 0.61381 0.62111 0.62398 0.63965 0.64623 0.66340 0.68579 0.70207 0.71096 0.74661 0.75662 0.77006 0.77957 0.79827 0.81102 0.82622 0.82686 0.83976 0.85163 0.87207 0.87950 0.88606 0.89479 0.90360 0.91357 0.92241 0.92988 0.93372 0.95097 0.96789 0.98586 0.99756 0.99863 1.01730 1.03587 1.03794 1.03944 1.04743 1.06414 1.07003 1.07980 1.08657 1.09930 1.10478 1.11088 1.11759 1.13521 1.14509 1.15396 1.17032 1.18294 1.19346 1.19658 1.19916 1.21673 1.23923 1.26222 1.27215 1.30975 1.33409 1.35700 1.43250 1.45067 1.48535 1.69865 1.73815 1.76522 1.82199 22.28647 22.33129 22.49890 22.52294 22.53803 22.54163 22.56051 22.56572 22.57488 22.60322 22.62434 22.63637 22.67354 22.68223 22.70096 22.70756 22.73108 22.77781 22.81748 41.55054 41.55867 41.57370 41.58796 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.298041 -0.284148 -0.300442 -0.248638 -0.578061 0.567719 -0.522114 -0.567916 -0.614264 0.141442 0.254682 0.280206 0.306732 0.031617 -0.335608 -0.357887 0.443472 -0.416718 -0.366756 -0.804405 -0.526516 -0.536728 -0.518178 0.205254 0.238549 0.248560 0.239614 0.287053 0.256530 0.243196 0.273389 0.234230 0.234467 0.230776 0.227965 0.240438 0.222545 0.266189 0.210100 0.228354 0.237729 0.229829 0.216127 0.255634 0.224021 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C C C C C C C C C -0.298041 -0.284148 -0.300442 -0.248638 -0.134258 0.567719 -0.033940 -0.280863 -0.357734 0.141442 0.254682 0.280206 0.306732 0.031617 -0.092412 -0.084498 0.443472 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