Gaussian 09 GINC-KIMIK2027 CBGUSER 000225873 EM64L-G09RevD.01 9-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 232.1473999999999 0 1 AuxInfo=1/0/N:11,12,14,17,8,13,6,7,18,10,5,16,15,9,4,3,1,2/E:(1,2)(7,8)(17,18)/CRV:3.3,4.3,6.3,10.3,12.3,13.3/rA:36OOOOCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s1s2;s8;s9;s9;s10;s10;s3s13;s4s15;s14s16;s3s4;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17498.inp" -scrdir="/scratch/" chk=000225873.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 000225873 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 16 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 18 6 9 7 9 15 18 16 18 6 7 8 19 20 21 22 23 10 24 25 11 12 13 14 26 27 28 29 30 31 15 32 17 33 16 17 34 35 36 1.4394 1.4376 1.4385 1.4407 1.388 1.4671 1.3911 1.4643 1.538 1.5386 1.5364 1.1202 1.1061 1.1019 1.1026 1.105 1.5051 1.1093 1.1111 1.5239 1.5208 1.4213 1.3965 1.0967 1.094 1.0965 1.0956 1.1006 1.0958 1.3751 1.0851 1.4143 1.0899 1.427 1.3758 1.0862 1.0979 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 15 16 6 6 6 7 7 8 1 1 1 5 5 20 2 2 2 5 5 22 5 5 5 10 10 24 1 1 1 2 2 11 8 8 13 9 9 9 26 26 27 9 9 9 29 29 30 10 10 15 10 10 17 3 3 13 4 4 15 14 14 16 3 3 3 4 4 35 1 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 9 18 18 7 8 19 8 19 19 5 20 21 20 21 21 5 22 23 22 23 23 10 24 25 24 25 25 2 11 12 11 12 12 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 15 32 32 17 33 33 13 16 16 15 17 17 16 34 34 4 35 36 35 36 36 116.3482 116.2691 106.0542 105.973 108.4122 111.8323 107.7885 110.952 108.0386 109.689 109.58 102.2259 109.3695 112.3777 112.9076 109.8279 109.6175 109.261 102.0882 112.8477 112.6376 109.8215 111.6383 110.2433 109.5207 110.6677 109.6694 104.8808 109.0848 111.5601 104.7315 111.3965 104.5659 115.0169 118.7904 119.9573 121.2523 110.6961 112.5281 110.7583 107.273 108.019 107.3689 111.216 110.173 111.1666 107.5163 109.1746 107.4523 116.1925 121.8091 121.9984 122.2458 119.7098 118.0441 127.8092 109.8951 122.2957 109.9369 128.1761 121.8869 116.1267 121.5587 122.3145 108.1399 107.7937 107.7859 107.9601 107.942 116.9391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 9 9 9 7 7 7 18 18 15 15 15 18 18 16 16 16 7 7 7 8 8 8 19 19 19 6 6 6 8 8 8 19 19 19 6 6 6 7 7 7 19 19 19 5 5 24 24 25 25 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 11 11 11 8 8 14 14 8 8 13 13 10 10 32 32 10 10 33 33 3 3 13 13 4 4 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 9 9 9 7 7 7 9 9 9 15 15 18 18 18 16 16 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17 5 20 21 2 11 12 5 22 23 1 11 12 13 16 4 35 36 15 17 3 35 36 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 10 24 25 10 24 25 10 24 25 13 14 13 14 13 14 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 15 32 15 32 17 33 17 33 3 16 3 16 16 34 16 34 4 17 4 17 14 34 14 34 -56.1496 -175.5247 68.1117 53.6203 -69.8694 165.0978 56.1046 -68.0342 175.7229 -53.5962 69.9906 -165.1834 179.8328 -0.1369 0.2643 -116.2186 116.7219 0.2102 -179.8196 -0.2919 116.0831 -116.6481 53.8869 166.811 -68.2848 176.5272 -70.5487 54.3555 -62.8284 50.0957 174.9999 -53.933 68.0855 -166.8577 -177.1062 -55.0877 69.9691 62.6211 -175.3604 -50.3036 65.1331 -58.3025 -173.2099 -173.6857 62.8786 -52.0287 -54.3985 -177.8341 67.2585 -101.7371 78.2055 21.4578 -158.5997 136.6919 -43.3655 -59.3408 60.6812 -179.1308 178.4908 -61.4871 58.7009 59.7449 179.767 -60.045 -176.2344 -57.1183 61.8866 -61.5494 57.5667 176.5716 60.9452 -179.9387 -60.9338 -179.9497 -0.0121 0.1086 -179.9538 179.9921 -0.2007 -0.0668 179.7404 179.9532 -0.0805 0.0157 179.982 -0.0086 179.9309 -179.8189 0.1206 -0.0475 179.9801 179.9808 0.0084 -179.9292 0.1318 0.0378 -179.9012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9125 LenP2D= 29681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.25D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00288 0.00449 0.00487 0.00587 0.00800 0.01132 0.01463 0.01807 0.01946 0.02020 0.02027 0.02041 0.02122 0.02142 0.02196 0.02240 0.03427 0.03637 0.03974 0.04497 0.04752 0.05343 0.05428 0.05478 0.05618 0.05763 0.05821 0.05828 0.05890 0.06369 0.07308 0.08575 0.09484 0.09592 0.09701 0.09846 0.11516 0.11568 0.11825 0.11873 0.12555 0.12833 0.12954 0.14938 0.15708 0.15794 0.15998 0.16001 0.16002 0.16004 0.16041 0.16257 0.16419 0.17723 0.18307 0.20853 0.21513 0.22366 0.22915 0.23442 0.24644 0.24998 0.25250 0.27727 0.28104 0.29162 0.30017 0.31166 0.31559 0.32319 0.32470 0.32774 0.32921 0.33040 0.33158 0.33434 0.33541 0.33803 0.33873 0.33958 0.34058 0.34166 0.34177 0.34280 0.34759 0.34931 0.35208 0.35305 0.35437 0.36071 0.37365 0.38873 0.39209 0.39654 0.40576 0.43171 0.44906 0.45227 0.47208 0.48395 0.51640 RFO step: Lambda=-4.25965019D-08. 1 2 3 0.00178320 0.00000182 0.00000000 0.00000132 0.00000027 0.00000027 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 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 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 2.78813 2.79349 2.78460 2.79830 2.67967 2.81330 2.68127 2.81128 2.91536 2.91677 2.93632 2.09226 2.08125 2.10436 2.10357 2.08519 2.88127 2.09456 2.09574 2.91828 2.88466 2.69639 2.68246 2.08511 2.08500 2.08522 2.08380 2.08143 2.08377 2.63937 2.06721 2.68609 2.07136 2.66337 2.63943 2.06519 2.08619 2.08552 1.99034 1.98501 1.84245 1.84106 1.88875 1.95771 1.88270 1.93401 1.88595 1.91261 1.93597 1.82712 1.93408 1.95167 1.92052 1.89244 1.94212 1.93452 1.82468 1.92189 1.94751 1.89068 1.98312 1.90183 1.88532 1.91741 1.91388 1.85788 1.93019 1.94182 1.83850 1.93994 1.83740 1.97107 2.09926 2.09588 2.08800 1.90919 1.96978 1.91106 1.88534 1.90090 1.88632 1.92241 1.90475 1.92167 1.90312 1.90920 1.90245 2.05315 2.11758 2.11244 2.13317 2.07864 2.07137 2.22325 1.92847 2.13146 1.93060 2.23092 2.12165 2.03894 2.12529 2.11895 1.88204 1.90158 1.90144 1.90303 1.90271 1.97104 -0.97681 -3.08468 1.16178 0.93495 -1.22993 2.91169 0.97434 -1.17063 3.07903 -0.93111 1.23485 -2.90855 3.13728 -0.00952 0.01580 -2.04738 2.07853 0.01059 -3.13813 -0.01618 2.04607 -2.07808 0.95666 2.98915 -1.18978 3.09549 -1.15521 0.94905 -1.07977 0.95272 3.05698 -0.95948 1.19273 -2.99023 -3.11270 -0.96049 1.13974 1.07485 -3.05613 -0.95590 1.13391 -1.01017 -3.02177 -3.03631 1.10279 -0.90880 -0.95665 -3.10074 1.17085 -1.88764 1.24408 0.24786 -2.90361 2.28398 -0.86749 -1.02340 1.07598 -3.10528 3.10044 -1.08337 1.01856 1.03987 3.13925 -1.04201 -3.10877 -1.02003 1.06746 -1.06789 1.02086 3.10834 1.05174 3.14048 -1.05522 3.12859 -0.01671 -0.00317 3.13471 -3.12921 0.01856 0.00257 -3.13285 3.13729 0.00146 -0.00060 -3.13643 -0.00010 -3.13765 3.13534 -0.00221 -0.00069 -3.13568 3.13601 0.00102 -3.13546 0.00211 -0.00169 3.13587 -0.00004 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 -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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00002 -0.00004 0.00002 -0.00005 0.00003 0.00000 -0.00006 0.00005 0.00001 -0.00018 0.00001 -0.00001 0.00004 0.00004 -0.00001 0.00004 0.00001 0.00001 0.00025 0.00007 0.00010 -0.00011 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00002 0.00010 0.00000 0.00006 -0.00009 0.00001 0.00006 0.00000 0.00003 -0.00003 -0.00003 -0.00001 -0.00005 -0.00008 0.00003 -0.00005 0.00000 0.00016 0.00010 0.00010 0.00006 -0.00013 -0.00007 -0.00006 -0.00002 0.00004 0.00009 -0.00006 0.00000 -0.00004 0.00021 0.00001 0.00000 -0.00017 -0.00013 0.00008 0.00012 -0.00004 0.00006 0.00000 0.00000 -0.00013 -0.00019 0.00023 -0.00004 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0.00000 0.00004 0.00002 0.00006 0.00005 -0.00001 0.00019 -0.00017 0.00003 0.00019 0.00021 -0.00005 -0.00003 -0.00008 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00006 -0.00007 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 0.00005 -0.00005 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00005 -0.00003 0.00004 -0.00005 0.00000 0.00002 -0.00002 -0.00003 0.00007 -0.00003 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 0.00009 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00005 -0.00005 -0.00003 0.00004 0.00005 0.00005 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 -0.00003 0.00004 0.00002 0.00001 0.00001 -0.00007 -0.00003 0.00004 0.00001 0.00002 0.00005 0.00011 0.00014 -0.00007 -0.00005 -0.00006 -0.00093 -0.00124 0.00198 0.00196 0.00199 0.00125 0.00092 -0.00198 -0.00201 -0.00196 -0.00002 0.00001 0.00001 0.00005 0.00008 0.00009 0.00005 0.00009 0.00009 0.00000 -0.00008 -0.00002 -0.00008 -0.00016 -0.00010 -0.00006 -0.00015 -0.00009 -0.00021 -0.00017 -0.00015 -0.00016 -0.00012 -0.00010 -0.00020 -0.00016 -0.00014 -0.00059 -0.00045 -0.00061 -0.00047 -0.00064 -0.00050 -0.00002 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004 0.00019 0.00017 0.00019 0.00017 0.00016 0.00017 0.00020 0.00018 0.00020 0.00005 0.00005 -0.00008 -0.00008 -0.00010 -0.00005 0.00004 0.00009 -0.00029 0.00006 -0.00029 0.00006 0.00002 0.00007 -0.00002 0.00003 -0.00001 0.00030 -0.00030 0.00000 0.00032 0.00027 -0.00004 -0.00009 -0.00020 -0.00004 -0.00007 0.00003 -0.00002 0.00005 0.00006 -0.00013 0.00006 0.00002 -0.00016 0.00000 0.00001 0.00004 0.00003 0.00000 0.00005 -0.00001 0.00002 0.00027 0.00006 0.00009 -0.00015 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 0.00001 0.00010 -0.00001 0.00003 -0.00013 0.00000 0.00011 -0.00004 0.00002 -0.00006 -0.00004 0.00000 -0.00006 -0.00004 0.00000 -0.00002 -0.00005 0.00016 0.00012 0.00008 0.00004 -0.00006 -0.00010 -0.00008 -0.00003 -0.00001 0.00007 -0.00008 0.00009 -0.00003 0.00023 0.00001 0.00001 -0.00021 -0.00010 0.00006 0.00011 -0.00004 0.00006 0.00002 -0.00001 -0.00014 -0.00022 0.00027 -0.00006 -0.00019 -0.00002 -0.00011 0.00008 0.00016 0.00010 -0.00016 0.00006 -0.00009 0.00007 0.00005 0.00007 0.00008 -0.00015 0.00007 -0.00001 0.00025 -0.00024 0.00005 0.00000 -0.00006 -0.00004 0.00002 0.00001 0.00003 -0.00019 0.00016 0.00001 0.00001 0.00001 0.00011 0.00008 -0.00020 0.00025 0.00021 0.00023 -0.00024 -0.00032 -0.00016 0.00013 0.00025 0.00026 0.00004 0.00008 -0.00008 -0.00151 -0.00200 0.00320 0.00306 0.00330 0.00202 0.00148 -0.00320 -0.00312 -0.00326 -0.00004 0.00010 -0.00011 -0.00013 0.00002 -0.00019 0.00005 0.00019 -0.00002 -0.00011 -0.00020 -0.00023 -0.00001 -0.00010 -0.00013 -0.00017 -0.00025 -0.00029 -0.00064 -0.00054 -0.00062 -0.00076 -0.00065 -0.00073 -0.00072 -0.00062 -0.00070 -0.00263 -0.00236 -0.00262 -0.00234 -0.00272 -0.00245 0.00003 -0.00002 0.00001 -0.00011 -0.00016 -0.00013 -0.00002 -0.00007 -0.00004 0.00025 0.00029 0.00035 0.00041 0.00044 0.00051 0.00035 0.00038 0.00045 0.00019 0.00019 -0.00008 -0.00008 -0.00025 -0.00023 0.00002 0.00004 -0.00048 0.00006 -0.00048 0.00006 0.00007 0.00009 0.00004 0.00007 -0.00001 0.00049 -0.00047 0.00003 0.00050 0.00048 -0.00009 -0.00012 2.78792 2.79346 2.78453 2.79833 2.67965 2.81336 2.68134 2.81115 2.91542 2.91678 2.93616 2.09226 2.08126 2.10441 2.10360 2.08520 2.88133 2.09455 2.09577 2.91855 2.88472 2.69648 2.68231 2.08510 2.08499 2.08521 2.08379 2.08142 2.08376 2.63927 2.06722 2.68619 2.07135 2.66339 2.63930 2.06519 2.08630 2.08547 1.99036 1.98495 1.84241 1.84106 1.88869 1.95767 1.88270 1.93399 1.88591 1.91277 1.93609 1.82720 1.93411 1.95161 1.92042 1.89236 1.94208 1.93451 1.82475 1.92182 1.94760 1.89065 1.98335 1.90184 1.88532 1.91719 1.91377 1.85794 1.93031 1.94178 1.83856 1.93996 1.83739 1.97093 2.09904 2.09615 2.08795 1.90901 1.96976 1.91094 1.88541 1.90107 1.88642 1.92225 1.90481 1.92158 1.90319 1.90925 1.90252 2.05323 2.11743 2.11251 2.13315 2.07889 2.07113 2.22330 1.92848 2.13140 1.93056 2.23094 2.12166 2.03897 2.12509 2.11911 1.88205 1.90159 1.90144 1.90314 1.90279 1.97083 -0.97656 -3.08447 1.16202 0.93471 -1.23025 2.91153 0.97447 -1.17038 3.07928 -0.93107 1.23494 -2.90863 3.13577 -0.01152 0.01900 -2.04432 2.08183 0.01262 -3.13664 -0.01938 2.04295 -2.08134 0.95662 2.98925 -1.18989 3.09536 -1.15519 0.94886 -1.07972 0.95291 3.05696 -0.95958 1.19253 -2.99045 -3.11271 -0.96059 1.13960 1.07468 -3.05639 -0.95619 1.13327 -1.01071 -3.02239 -3.03706 1.10214 -0.90953 -0.95738 -3.10135 1.17015 -1.89027 1.24172 0.24525 -2.90595 2.28126 -0.86994 -1.02337 1.07596 -3.10527 3.10033 -1.08352 1.01843 1.03985 3.13918 -1.04205 -3.10852 -1.01974 1.06781 -1.06748 1.02130 3.10885 1.05209 3.14086 -1.05477 3.12878 -0.01652 -0.00325 3.13463 -3.12946 0.01833 0.00259 -3.13280 3.13681 0.00152 -0.00108 -3.13637 -0.00003 -3.13756 3.13538 -0.00214 -0.00071 -3.13519 3.13554 0.00105 -3.13495 0.00258 -0.00178 3.13576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.006301 0.001783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.894895e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 18 6 9 7 9 15 18 16 18 6 7 8 19 20 21 22 23 10 24 25 11 12 13 14 26 27 28 29 30 31 15 32 17 33 16 17 34 35 36 1.4754 1.4783 1.4735 1.4808 1.418 1.4887 1.4189 1.4877 1.5427 1.5435 1.5538 1.1072 1.1014 1.1136 1.1132 1.1034 1.5247 1.1084 1.109 1.5443 1.5265 1.4269 1.4195 1.1034 1.1033 1.1035 1.1027 1.1014 1.1027 1.3967 1.0939 1.4214 1.0961 1.4094 1.3967 1.0929 1.104 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 15 16 6 6 6 7 7 8 1 1 1 5 5 20 2 2 2 5 5 22 5 5 5 10 10 24 1 1 1 2 2 11 8 8 13 9 9 9 26 26 27 9 9 9 29 29 30 10 10 15 10 10 17 3 3 13 4 4 15 14 14 16 3 3 3 4 4 35 1 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 9 18 18 7 8 19 8 19 19 5 20 21 20 21 21 5 22 23 22 23 23 10 24 25 24 25 25 2 11 12 11 12 12 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 15 32 32 17 33 33 13 16 16 15 17 17 16 34 34 4 35 36 35 36 36 114.0379 113.7326 105.5646 105.4851 108.2173 112.1684 107.871 110.8104 108.0572 109.5843 110.9228 104.6862 110.8144 111.8226 110.0376 108.4288 111.2752 110.84 104.5466 110.1164 111.5841 108.3283 113.6246 108.9666 108.0206 109.8593 109.657 106.4488 110.5918 111.2582 105.3384 111.1502 105.2753 112.9341 120.2788 120.085 119.6338 109.3888 112.86 109.4954 108.0217 108.9137 108.0783 110.1459 109.1343 110.1036 109.0405 109.3893 109.0025 117.637 121.3286 121.034 122.2214 119.0972 118.6806 127.3826 110.4933 122.1234 110.6151 127.822 121.5616 116.8225 121.77 121.407 107.8329 108.9526 108.9444 109.0356 109.0175 112.932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 9 9 9 7 7 7 18 18 15 15 15 18 18 16 16 16 7 7 7 8 8 8 19 19 19 6 6 6 8 8 8 19 19 19 6 6 6 7 7 7 19 19 19 5 5 24 24 25 25 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 11 11 11 8 8 14 14 8 8 13 13 10 10 32 32 10 10 33 33 3 3 13 13 4 4 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 9 9 9 7 7 7 9 9 9 15 15 18 18 18 16 16 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 5 20 21 2 11 12 5 22 23 1 11 12 13 16 4 35 36 15 17 3 35 36 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 10 24 25 10 24 25 10 24 25 13 14 13 14 13 14 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 15 32 15 32 17 33 17 33 3 16 3 16 16 34 16 34 4 17 4 17 14 34 14 -55.9672 -176.739 66.5652 53.5689 -70.4697 166.8278 55.8256 -67.0722 176.4152 -53.3486 70.7519 -166.6476 179.7529 -0.5457 0.9053 -117.3062 119.0908 0.6068 -179.8014 -0.9269 117.2313 -119.0654 54.8124 171.2656 -68.1696 177.3584 -66.1884 54.3764 -61.8662 54.587 175.1518 -54.9739 68.3384 -171.3273 -178.3445 -55.0322 65.3021 61.5842 -175.1035 -54.7692 64.9683 -57.8786 -173.1346 -173.9677 63.1853 -52.0706 -54.8122 -177.6591 67.0849 -108.1536 71.2804 14.2015 -166.3645 130.8625 -49.7034 -58.6364 61.6491 -177.9196 177.6422 -62.0723 58.359 59.5802 179.8657 -59.703 -178.1195 -58.4432 61.1607 -61.1854 58.4908 178.0947 60.2601 179.9363 -60.4597 179.2551 -0.9576 -0.1815 179.6058 -179.2908 1.0634 0.147 -179.4989 179.7536 0.0838 -0.0345 -179.7042 -0.0058 -179.7741 179.6415 -0.1268 -0.0397 -179.6612 179.6802 0.0586 -179.6484 0.1208 -0.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 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3.850142 2.665248 0.000000 3.841916 2.050777 7.901107 8.341068 2.202947 3.476524 1.103436 2.859068 3.372715 4.238720 4.043520 4.423314 5.394571 4.717353 6.617737 6.926677 6.127930 8.894656 2.484091 4.347868 3.848424 1.797000 0.000000 4.140641 4.153849 5.089334 6.177161 2.182310 2.788978 2.807060 1.108395 4.520040 2.168287 4.642809 5.991923 2.642434 3.451212 4.028058 4.837742 4.647425 6.320913 3.097426 3.232205 2.535064 2.556411 3.257208 0.000000 4.647843 4.094257 5.789791 6.220937 2.170374 3.505838 2.702345 1.109019 4.922239 2.166163 5.459166 6.210191 3.338080 2.783656 4.491675 4.817418 4.154981 6.745876 2.547087 3.906264 3.757736 2.966539 2.561190 1.776118 0.000000 2.733922 3.440993 8.607665 9.804309 4.459016 3.482813 4.073601 5.571454 2.175693 6.494080 1.103392 2.802688 6.759317 7.430842 7.868659 8.649751 8.485317 9.792106 5.100809 4.240486 3.142578 3.828116 5.077899 5.321440 6.298022 0.000000 2.809955 2.812789 7.805567 9.078118 3.405538 2.842856 2.842515 4.236873 2.219461 5.373331 1.103334 3.530135 5.706408 6.448919 6.974308 7.824619 7.630130 9.082688 4.298474 3.825879 2.252109 2.254993 3.828960 3.820191 4.864299 1.785525 0.000000 3.440839 2.732962 9.472156 10.564853 4.458848 4.076846 3.479335 5.563219 2.177112 6.792567 1.103452 2.805327 7.316294 7.690645 8.567100 9.285369 8.924851 10.686042 5.101955 5.078403 3.827726 3.139814 4.240160 5.326091 6.005171 1.795660 1.786214 0.000000 3.366262 2.638230 10.297583 10.872431 4.870272 4.601717 4.080447 6.346875 2.169243 7.388579 2.814955 1.102698 8.175862 7.866912 9.251093 9.628408 9.016796 11.269637 4.954970 5.393812 4.964044 4.453890 4.611037 6.557182 6.707611 3.165872 3.831112 2.609709 0.000000 2.598898 2.599495 9.348157 9.618043 4.185574 3.909832 3.905847 5.739109 2.155369 6.503938 3.501720 1.101446 7.355984 6.738440 8.259745 8.438914 7.754455 10.149390 3.935387 4.439250 4.624062 4.622086 4.435851 6.201457 6.158136 3.801191 4.354930 3.803114 1.794880 0.000000 2.637151 3.367423 9.503725 10.130368 4.868361 4.081772 4.597267 6.351553 2.168693 7.111730 2.815885 1.102683 7.677492 7.609767 8.603937 9.012677 8.578128 10.420994 4.951808 4.609738 4.454233 4.962789 5.391519 6.550884 6.969019 2.607882 3.830453 3.170558 1.799775 1.794443 0.000000 5.061280 6.037305 2.827941 4.497573 3.786683 3.622173 4.923967 2.790783 5.957874 2.203578 6.035578 7.339842 1.093920 3.460912 2.173200 3.447550 3.976958 4.219400 4.437415 3.334819 3.282925 4.757616 5.517750 2.423179 3.644040 6.344318 5.230248 6.943192 8.123683 7.511569 7.614281 0.000000 5.123380 5.247538 5.276323 4.680736 3.174593 4.180187 4.333340 2.740864 5.879440 2.174791 6.880795 6.814072 3.449120 1.096117 3.872707 3.394142 2.171956 5.692028 2.609223 3.963064 4.908898 5.047698 4.234686 3.793324 2.651936 7.534691 6.555942 7.595650 7.533354 6.375622 7.469113 4.364401 0.000000 6.779064 7.502384 4.498709 2.842521 5.307151 5.830847 6.678109 4.753246 7.851837 3.481325 8.840651 8.687769 3.975989 2.202391 3.444362 2.176246 1.092853 4.229193 4.767542 5.176399 6.506628 7.322551 6.720589 5.613271 4.894728 9.295608 8.506498 9.695289 9.552441 8.177339 9.142806 5.069756 2.523084 0.000000 8.084387 9.746569 2.121945 2.122074 7.441703 7.028740 8.936178 6.773982 9.440618 5.351809 9.884104 10.419828 4.343083 5.331954 3.037725 3.036812 4.344843 1.103964 7.475394 6.070277 7.147252 9.139649 9.473817 6.966320 7.489368 9.894444 9.371368 10.942242 11.437420 10.270727 10.434388 4.803392 6.348462 4.815827 0.000000 8.917278 10.236783 2.121575 2.121577 7.791017 7.674220 9.212240 6.795754 10.148357 5.368576 10.535509 11.275642 4.357184 5.348139 3.050234 3.049596 4.358847 1.103609 7.888456 6.865417 7.715783 9.338230 9.603894 6.921744 7.315018 10.694019 9.885717 11.530902 12.223094 11.145419 11.432118 4.814077 6.363106 4.826555 1.840141 0.000000 1.0959883 0.1633497 0.1582073 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9049 LenP2D= 29353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.53D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.744420862036 -843.824499215295 -0.080078353259 -844.018378038546 -0.193878823251 -844.027790199501 -0.009412160955 -844.058077983578 -0.030287784076 -844.059292001599 -0.001214018022 -844.059349930747 -0.000057929148 -844.059360433491 -0.000010502744 -844.059488516946 -0.000128083455 -844.059488063590 0.000000453356 -844.059488964176 -0.000000900586 -844.059489036033 -0.000000071856 -844.059489047189 -0.000000011156 -844.059489047633 -0.000000000444 -844.059489047705 -0.000000000073 -844.059489047733 -0.000000000027 -844.059489048 16 8.408914847702e+02 -4.638239783695e+03 1.619799911624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.29970507e-01 -2.25167726e-02 -7.18957761e-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 8 8 8 8 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 -0.000941656 -0.020601815 0.020081912 0.022095259 0.016455216 0.010500552 -0.001461072 -0.013318066 -0.010940243 -0.012486088 0.002890964 0.010807776 -0.002125154 0.005524962 -0.001602252 -0.008174164 -0.000146555 0.007410813 -0.002420504 0.005855604 0.003749646 0.001841113 0.008406006 -0.006067365 0.006818764 -0.001089216 0.006782747 0.004969027 -0.001868961 -0.012576090 0.005837885 -0.005137304 -0.005261065 0.005027404 -0.002028831 0.004541865 0.004140944 0.004148619 0.000719556 -0.001358449 0.006637765 0.007829711 -0.006294127 0.011102537 0.014996526 0.009742830 -0.008408586 -0.014070251 0.002505678 0.006542166 0.005043058 -0.005282636 -0.004305020 -0.000316894 0.001836059 -0.002949836 -0.007449237 -0.002290970 0.002965232 -0.006906441 -0.004420034 0.000907238 -0.008528173 -0.005162236 0.000647459 -0.007833052 -0.005712902 0.000182432 -0.005179341 0.000755611 -0.002058612 0.001491463 0.001382762 -0.000825233 0.002056331 -0.000019848 -0.004367421 0.002033051 -0.004561459 0.001380445 -0.004811171 0.004157783 0.002639730 0.000123234 0.004386954 0.001359102 -0.002948530 -0.003198993 0.001549589 -0.001464331 0.000484344 -0.005250055 -0.001159962 0.002066248 -0.002453554 -0.004339863 0.002831254 0.003520687 0.000178613 -0.002534023 0.001832812 0.003167091 -0.006558296 -0.004426947 -0.000514402 -0.005877306 -0.005312553 0.000454719 0.022095259 0.006653943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.070842136215 -844.070905293435 -0.000063157221 -844.070905261667 0.000000031768 -844.070905608927 -0.000000347260 -844.070905642642 -0.000000033715 -844.070905648290 -0.000000005648 -844.070905648415 -0.000000000125 -844.070905648449 -0.000000000034 -844.070905648461 -0.000000000012 -844.070905648 9 8.400417747704e+02 -4.596750116338e+03 1.599602392721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 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 -18.813509 -18.812686 -18.758806 -18.757438 -10.020312 -9.997226 -9.972853 -9.971345 -9.943455 -9.939622 -9.922757 -9.918515 -9.916751 -9.911386 -9.910450 -9.909388 -9.888101 -9.877023 -1.030136 -0.958869 -0.947132 -0.896556 -0.793489 -0.749153 -0.710611 -0.691561 -0.680529 -0.637342 -0.624579 -0.611352 -0.600478 -0.568382 -0.557021 -0.533644 -0.491437 -0.471353 -0.465292 -0.463327 -0.453604 -0.441798 -0.438089 -0.409815 -0.405298 -0.400787 -0.397160 -0.381396 -0.374432 -0.367460 -0.357763 -0.352298 -0.346514 -0.340212 -0.328158 -0.324337 -0.321748 -0.319649 -0.318011 -0.317273 -0.313132 -0.299258 -0.285912 -0.266665 -0.252751 -0.224193 -0.209392 -0.203780 -0.184433 -0.042007 -0.032891 0.023319 0.047665 0.057325 0.058305 0.069075 0.075598 0.093944 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-0.02156 0.00253 0.04675 0.00140 0.00149 -0.00163 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13242 0.85931 0.94635 0.91905 0.94727 1.27087 1.18688 0.15725 0.44938 0.38648 1.13242 0.85931 0.94680 0.91681 1.14992 1.01827 1.23664 0.36774 0.22942 0.39197 1.13241 0.85926 0.95382 0.90923 1.01940 1.19196 1.19417 0.22534 0.39220 0.39305 1.13241 0.85926 0.95383 0.90905 1.09247 1.12076 1.19235 0.31535 0.30451 0.38559 1.17431 0.81411 0.72759 0.53761 0.85250 0.86896 0.90396 0.02636 0.01752 0.13598 1.17441 0.81409 0.74160 0.64036 0.80188 0.89716 0.88644 0.11729 0.11111 0.17603 1.17441 0.81408 0.74036 0.63997 0.78558 0.93442 0.86435 0.06611 0.21823 0.13560 1.17425 0.81414 0.71782 0.72057 0.85801 0.92343 0.89568 0.07933 0.25076 0.17885 1.17468 0.81390 0.76966 0.40626 0.78415 0.71394 0.91543 0.00361 0.02913 0.05957 1.17440 0.81401 0.75291 0.39835 0.87476 0.84491 0.85749 -0.08859 -0.07682 -0.11623 1.17422 0.81434 0.72730 0.67534 0.91881 0.91770 0.88651 0.21441 0.21030 0.16167 1.17421 0.81423 0.72831 0.69269 0.90256 0.93355 0.89056 0.18489 0.21764 0.17481 1.17431 0.81406 0.74432 0.55856 0.87739 0.87196 0.89062 0.16312 0.20846 0.24376 1.17436 0.81409 0.74710 0.55793 0.88365 0.87019 0.86368 0.13791 0.21803 0.12349 1.17438 0.81393 0.77212 0.31232 0.88821 0.79275 0.88153 0.00358 0.09352 0.06841 1.17438 0.81396 0.77108 0.32944 0.76585 0.90639 0.89238 0.02645 0.05918 0.09881 1.17433 0.81414 0.74696 0.54001 0.88978 0.85555 0.88736 0.08426 0.15115 0.19268 1.17463 0.81399 0.77753 0.61951 0.84398 0.86673 0.77995 0.09020 0.12259 0.11300 0.51400 0.23123 0.51596 0.23389 0.51424 0.31543 0.51446 0.30852 0.51643 0.25371 0.51350 0.27485 0.51104 0.27497 0.50770 0.25891 0.51320 0.27268 0.50770 0.26005 0.50820 0.27759 0.50728 0.24633 0.50814 0.27675 0.51170 0.23141 0.51537 0.24844 0.51112 0.23904 0.51459 0.24865 0.51465 0.24849 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 O O O O 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 -0.255262 -0.249303 -0.270840 -0.265581 -0.058919 -0.360372 -0.373122 -0.612846 0.329663 0.564831 -0.700588 -0.713461 -0.546563 -0.390428 0.199252 0.162092 -0.336233 -0.202122 0.254771 0.250153 0.170333 0.177023 0.229856 0.211645 0.213990 0.233397 0.214126 0.232255 0.214207 0.246387 0.215115 0.256884 0.236197 0.249847 0.236760 0.236858 0.00000 -4.23068456e-01 -2.18675014e-02 -7.33120604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0753 -0.0556 -1.8634 2.1521 -103.3773 -104.6622 -107.6822 1.7874 -5.6807 1.3123 1.8633 0.5784 -2.4417 1.7874 -5.6807 1.3123 -100.9699 6.2089 8.6730 -29.6343 -66.2895 -18.1007 -4.1720 7.9322 10.7436 0.1498 -6963.0527 -828.7475 -609.1673 32.8077 36.7421 -32.2689 -20.7968 -64.2448 -0.3293 -1338.0904 -1391.1877 -245.3159 -22.9703 -65.5955 -39.2837 0 -844.0709056 5.806E-9 1.867E-5 1.385297,0.430012,-1.815309,1.3288932,-4.2234877,0.9756317 C01 [X(C14H18O4)] -0.4230685 -0.0218675 -0.7331206 @ -0.000038766 0.000009467 -0.000013842 -0.000008033 0.000023413 -0.000001655 -0.000023324 0.000004118 -0.000040905 -0.000060322 -0.000002102 -0.000035385 -0.000004324 -0.000015576 -0.000009466 0.000035601 0.000008610 0.000033348 -0.000006726 -0.000004365 0.000002922 -0.000001116 -0.000008664 -0.000018433 0.000001566 0.000002239 0.000009068 0.000002386 0.000025300 0.000015600 0.000019075 -0.000032680 -0.000058747 0.000004140 0.000007850 0.000021833 -0.000021530 -0.000016724 0.000012702 0.000011033 -0.000008837 -0.000036369 0.000028824 0.000010440 0.000035028 0.000080401 0.000007173 -0.000008759 -0.000029958 -0.000020494 -0.000006451 0.000010446 0.000028871 0.000041602 0.000001099 0.000004303 -0.000002968 -0.000000757 -0.000006199 0.000002348 0.000000633 -0.000002600 0.000000982 0.000001286 -0.000005869 0.000000493 0.000006925 0.000001613 -0.000011029 -0.000005334 -0.000005220 0.000003532 -0.000000671 -0.000003453 0.000002513 -0.000006681 0.000007611 0.000019659 0.000007300 -0.000003898 0.000018652 -0.000007709 0.000006140 0.000014255 -0.000006029 0.000006729 -0.000003623 0.000001549 0.000004428 -0.000005607 -0.000000158 0.000010147 0.000000567 0.000002268 -0.000001974 0.000003824 -0.000010995 0.000001487 -0.000000716 0.000008267 0.000005996 -0.000008302 0.000006995 -0.000016328 0.000012970 0.000002639 -0.000020952 0.000010360 232.1473999999999 AuxInfo=1/0/N:11,12,14,17,8,13,6,7,18,10,5,16,15,9,4,3,1,2/E:(1,2)(7,8)(17,18)/CRV:3.3,4.3,6.3,10.3,12.3,13.3/rA:36OOOOCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s1s2;s8;s9;s9;s10;s10;s3s13;s4s15;s14s16;s3s4;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000225873 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:11,12,14,17,8,13,6,7,18,10,5,16,15,9,4,3,1,2/E:(1,2)(7,8)(17,18)/CRV:3.3,4.3,6.3,10.3,12.3,13.3/rA:36OOOOCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s1s2;s8;s9;s9;s10;s10;s3s13;s4s15;s14s16;s3s4;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22501.inp" -scrdir="/scratch/" chk=000225873-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 000225873 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 16 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000236 0.000070 0.112391 0.028722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.883026e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.0350401812 216 504 216 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 232.1473999999999 AuxInfo=1/0/N:11,12,14,17,8,13,6,7,18,10,5,16,15,9,4,3,1,2/E:(1,2)(7,8)(17,18)/CRV:3.3,4.3,6.3,10.3,12.3,13.3/rA:36OOOOCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s1s2;s8;s9;s9;s10;s10;s3s13;s4s15;s14s16;s3s4;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432647 0.000000 6.985412 8.368574 0.000000 7.652473 8.922325 2.405407 0.000000 2.486482 2.490824 5.986336 6.520001 0.000000 1.475414 2.877329 5.711331 6.528519 1.542740 0.000000 2.869422 1.473546 7.378314 8.015111 1.543486 2.500245 0.000000 3.871154 3.860080 5.078717 5.737058 1.553835 2.569726 2.549683 0.000000 1.478253 1.480800 8.184472 8.918575 2.937781 2.477687 2.473964 4.370660 0.000000 4.497868 5.064377 3.773525 4.213203 2.576423 3.138393 3.924686 1.524704 5.367982 0.000000 2.495085 2.495555 8.470313 9.575463 3.730012 3.091204 3.087959 4.858050 1.544287 5.954818 0.000000 2.389399 2.390402 9.367946 9.908154 4.203829 3.743148 3.739541 5.723292 1.526497 6.614734 2.559728 0.000000 5.051197 6.015511 2.523180 3.651809 3.585641 3.629217 4.912131 2.560181 6.050477 1.426866 6.395576 7.346299 0.000000 5.100045 5.601411 4.181271 3.763786 3.253706 3.967651 4.608665 2.551383 6.023509 1.419495 6.876380 7.069932 2.460464 0.000000 6.011397 7.193354 1.418018 2.325458 4.748434 4.696598 6.171631 3.822101 7.162478 2.415696 7.598769 8.348784 1.396695 2.776631 0.000000 6.469269 7.572965 2.323046 1.418869 5.143359 5.283283 6.620350 4.333323 7.658427 2.808894 8.331904 8.706104 2.455732 2.400614 1.409394 0.000000 6.093647 6.895478 3.646304 2.528738 4.557431 5.008453 5.981020 3.874643 7.180024 2.487376 8.043871 8.144639 2.883155 1.421419 2.449072 1.396725 0.000000 7.944618 9.379905 1.488737 1.487666 6.976683 6.763381 8.443451 6.129097 9.223999 4.677634 9.666501 10.296613 3.684615 4.656298 2.315170 2.313755 3.684925 0.000000 2.728604 2.735106 6.246206 6.369766 1.107178 2.157367 2.160464 2.189421 3.288164 2.791277 4.411379 4.243490 3.984229 2.954037 4.930159 5.021503 4.201698 7.037483 0.000000 2.052744 3.848735 4.952253 5.660011 2.203691 1.101352 3.476460 2.893407 3.374028 2.887775 4.043734 4.425034 3.174272 3.568465 3.994646 4.511315 4.360778 5.894156 2.481940 0.000000 2.141158 3.328255 5.650905 6.855421 2.190294 1.113581 2.809991 2.777511 2.811657 3.451105 2.824585 4.214580 3.625302 4.558709 4.800020 5.644584 5.579114 6.869167 3.086712 1.796793 0.000000 3.324464 2.139525 7.428584 8.368348 2.191648 2.812595 1.113163 2.757598 2.810689 4.222043 2.823881 4.213235 4.981869 5.160826 6.334103 6.986845 6.519834 8.625938 3.089319 3.850143 2.665249 0.000000 3.841916 2.050777 7.901107 8.341068 2.202947 3.476524 1.103436 2.859068 3.372715 4.238720 4.043519 4.423314 5.394571 4.717353 6.617737 6.926677 6.127930 8.894656 2.484091 4.347867 3.848424 1.797000 0.000000 4.140641 4.153849 5.089333 6.177161 2.182310 2.788979 2.807060 1.108396 4.520041 2.168287 4.642809 5.991924 2.642433 3.451212 4.028057 4.837741 4.647426 6.320913 3.097427 3.232206 2.535065 2.556412 3.257208 0.000000 4.647843 4.094257 5.789790 6.220937 2.170374 3.505838 2.702344 1.109019 4.922240 2.166163 5.459165 6.210191 3.338079 2.783656 4.491675 4.817417 4.154982 6.745876 2.547087 3.906264 3.757736 2.966539 2.561190 1.776118 0.000000 2.733921 3.440994 8.607664 9.804308 4.459015 3.482813 4.073601 5.571453 2.175693 6.494080 1.103391 2.802687 6.759317 7.430841 7.868658 8.649751 8.485317 9.792106 5.100809 4.240486 3.142578 3.828116 5.077898 5.321440 6.298021 0.000000 2.809956 2.812789 7.805567 9.078118 3.405538 2.842857 2.842516 4.236874 2.219461 5.373332 1.103334 3.530135 5.706408 6.448920 6.974309 7.824619 7.630131 9.082689 4.298475 3.825879 2.252109 2.254993 3.828960 3.820192 4.864299 1.785524 0.000000 3.440839 2.732963 9.472156 10.564853 4.458848 4.076847 3.479335 5.563219 2.177112 6.792568 1.103453 2.805327 7.316294 7.690646 8.567101 9.285369 8.924851 10.686042 5.101956 5.078403 3.827726 3.139814 4.240160 5.326091 6.005171 1.795661 1.786214 0.000000 3.366262 2.638230 10.297583 10.872431 4.870272 4.601717 4.080448 6.346875 2.169242 7.388579 2.814955 1.102698 8.175862 7.866912 9.251093 9.628408 9.016796 11.269637 4.954970 5.393812 4.964044 4.453890 4.611037 6.557182 6.707611 3.165872 3.831112 2.609709 0.000000 2.598897 2.599495 9.348156 9.618043 4.185574 3.909832 3.905846 5.739109 2.155369 6.503938 3.501720 1.101446 7.355984 6.738440 8.259745 8.438913 7.754455 10.149389 3.935387 4.439249 4.624062 4.622086 4.435851 6.201457 6.158136 3.801191 4.354929 3.803114 1.794880 0.000000 2.637150 3.367423 9.503724 10.130368 4.868361 4.081772 4.597267 6.351553 2.168693 7.111731 2.815885 1.102682 7.677492 7.609768 8.603937 9.012677 8.578129 10.420994 4.951809 4.609738 4.454233 4.962790 5.391519 6.550884 6.969019 2.607882 3.830453 3.170559 1.799775 1.794443 0.000000 5.061280 6.037305 2.827940 4.497573 3.786683 3.622173 4.923967 2.790782 5.957874 2.203578 6.035578 7.339842 1.093920 3.460911 2.173200 3.447550 3.976958 4.219400 4.437416 3.334819 3.282925 4.757616 5.517749 2.423179 3.644040 6.344317 5.230248 6.943192 8.123683 7.511569 7.614281 0.000000 5.123380 5.247537 5.276323 4.680737 3.174593 4.180187 4.333339 2.740864 5.879440 2.174791 6.880794 6.814072 3.449120 1.096118 3.872708 3.394143 2.171957 5.692028 2.609223 3.963064 4.908898 5.047698 4.234685 3.793324 2.651936 7.534690 6.555942 7.595650 7.533353 6.375621 7.469113 4.364401 0.000000 6.779065 7.502384 4.498709 2.842522 5.307152 5.830848 6.678109 4.753247 7.851837 3.481325 8.840652 8.687770 3.975990 2.202392 3.444363 2.176245 1.092854 4.229193 4.767542 5.176399 6.506628 7.322551 6.720589 5.613271 4.894728 9.295608 8.506499 9.695290 9.552441 8.177339 9.142807 5.069756 2.523084 0.000000 8.084387 9.746569 2.121946 2.122074 7.441703 7.028740 8.936178 6.773982 9.440618 5.351809 9.884103 10.419828 4.343083 5.331953 3.037725 3.036812 4.344842 1.103964 7.475394 6.070277 7.147252 9.139649 9.473817 6.966320 7.489368 9.894443 9.371368 10.942243 11.437420 10.270727 10.434388 4.803392 6.348462 4.815827 0.000000 8.917279 10.236783 2.121575 2.121577 7.791017 7.674220 9.212240 6.795753 10.148357 5.368575 10.535509 11.275642 4.357185 5.348138 3.050234 3.049597 4.358847 1.103609 7.888456 6.865417 7.715783 9.338231 9.603894 6.921744 7.315017 10.694018 9.885718 11.530902 12.223094 11.145418 11.432118 4.814077 6.363106 4.826554 1.840141 0.000000 C14H18O4 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 0 232.1473999999999 AuxInfo=1/0/N:11,12,14,17,8,13,6,7,18,10,5,16,15,9,4,3,1,2/E:(1,2)(7,8)(17,18)/CRV:3.3,4.3,6.3,10.3,12.3,13.3/rA:36OOOOCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s1s2;s8;s9;s9;s10;s10;s3s13;s4s15;s14s16;s3s4;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0959883 0.1633497 0.1582073 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= 10440 NPrTT= 53082 LenC2= 9049 LenP2D= 29353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.53D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.777487576252 -843.852665932002 -0.075178355750 -844.033885895875 -0.181219963873 -844.044809265788 -0.010923369913 -844.069612468393 -0.024803202606 -844.070876403278 -0.001263934885 -844.070944457074 -0.000068053796 -844.070954484660 -0.000010027586 -844.070946409502 0.000008075158 -844.070946408659 0.000000000843 -844.070946798694 -0.000000390035 -844.070946955388 -0.000000156694 -844.070946971869 -0.000000016480 -844.070946972369 -0.000000000501 -844.070946972398 -0.000000000028 -844.070946972428 -0.000000000031 -844.070946972 16 8.400415179134e+02 -4.596749759388e+03 1.599602254321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754451. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 2.90D+02 8.91D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 9.68D+01 1.89D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 6.88D-01 8.52D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 5.29D-04 2.41D-03. 66 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 4.15D-08 2.31D-05. 6 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 2.89D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 1.05D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 506 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.951 17.496 141.459 -11.210 10.281 127.548 326.423 50.343 266.740 -33.772 41.429 239.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2419.900S Sat Dec 9 08:36:29 2017 -18.81351 -18.81268 -18.75881 -18.75745 -10.02031 -9.99723 -9.97286 -9.97135 -9.94347 -9.93963 -9.92276 -9.91852 -9.91676 -9.91139 -9.91046 -9.90940 -9.88809 -9.87702 -1.03013 -0.95887 -0.94713 -0.89656 -0.79350 -0.74916 -0.71061 -0.69156 -0.68053 -0.63734 -0.62458 -0.61135 -0.60048 -0.56838 -0.55702 -0.53365 -0.49144 -0.47136 -0.46529 -0.46332 -0.45361 -0.44180 -0.43810 -0.40981 -0.40529 -0.40079 -0.39716 -0.38139 -0.37443 -0.36745 -0.35777 -0.35229 -0.34651 -0.34021 -0.32816 -0.32434 -0.32175 -0.31965 -0.31801 -0.31727 -0.31313 -0.29926 -0.28591 -0.26667 -0.25275 -0.22419 -0.20939 -0.20379 -0.18443 -0.04201 -0.03289 0.02332 0.04768 0.05732 0.05829 0.06907 0.07559 0.09394 0.09760 0.10005 0.10344 0.11182 0.12123 0.12433 0.12833 0.13124 0.13862 0.14161 0.14954 0.15439 0.16568 0.17125 0.17575 0.17878 0.18042 0.18821 0.19432 0.19881 0.20456 0.21238 0.21444 0.21576 0.22058 0.23131 0.23437 0.23867 0.24242 0.24440 0.26088 0.27038 0.28117 0.29093 0.29634 0.30375 0.30905 0.31590 0.31953 0.33111 0.33638 0.34166 0.34928 0.35167 0.36218 0.37061 0.37805 0.38381 0.38922 0.39062 0.39477 0.40165 0.40416 0.40879 0.41946 0.43087 0.43409 0.44139 0.44997 0.47576 0.49626 0.50209 0.50948 0.51907 0.55008 0.57255 0.58433 0.58819 0.59939 0.61579 0.63625 0.64461 0.67920 0.70879 0.75034 0.76361 0.78251 0.79436 0.81425 0.82350 0.83199 0.83502 0.86643 0.87155 0.90330 0.92208 0.92236 0.94154 0.94771 0.95616 0.97234 0.97906 0.99340 1.00378 1.03067 1.05105 1.05735 1.06994 1.07682 1.08441 1.10004 1.11543 1.12021 1.12494 1.13473 1.14614 1.15255 1.17004 1.17406 1.19828 1.21483 1.27264 1.29199 1.31470 1.35044 1.39521 1.42190 1.50637 1.73973 1.74401 1.75331 1.77980 22.28910 22.44419 22.45675 22.50880 22.54547 22.56283 22.58877 22.61850 22.62319 22.64632 22.67237 22.68043 22.70049 22.77375 41.52732 41.53952 41.55423 41.56877 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 O O O O 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 -0.255273 -0.249228 -0.270892 -0.265606 -0.058759 -0.360401 -0.373387 -0.612869 0.329636 0.564665 -0.700586 -0.713406 -0.546594 -0.390305 0.199243 0.162015 -0.336104 -0.202023 0.254752 0.250134 0.170342 0.177107 0.229887 0.211646 0.214037 0.233376 0.214129 0.232257 0.214207 0.246383 0.215125 0.256859 0.236215 0.249851 0.236722 0.236847 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 O C C C C C C C C C C C C C C -0.255273 -0.249228 -0.270892 -0.265606 0.195993 0.060075 0.033607 -0.187187 0.329636 0.564665 -0.020824 -0.037692 -0.289735 -0.154089 0.199243 0.162015 -0.086253 0.271545 0.00000 -4.36683694e-01 -9.01267163e-02 -7.19998277e-01 2.15951199e+02 1.74960433e+01 1.41458936e+02 -1.12101568e+01 1.02805561e+01 1.27548497e+02 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