Gaussian 09 GINC-KIMIK2028 CBGUSER 000183081 EM64L-G09RevD.01 16-Oct-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 256.16879999999986 0 1 AuxInfo=1/0/N:15,16,9,10,7,19,20,17,18,8,14,13,12,5,11,6,4,2,3,1/E:(1,2)(6,7)(8,9)(18,19)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:44OOOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s5;s6;s7;s8s9;;s1;s11;s4s11;s11;s11;s12;s12;s13s17;s13s18;s5;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25062.inp" -scrdir="/scratch/" chk=000183081.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 000183081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 5 12 6 30 6 31 14 44 6 7 21 8 9 22 23 10 24 25 10 26 27 28 29 13 14 15 16 17 18 19 20 32 33 34 35 36 37 38 39 19 40 20 41 42 43 1.462 1.3877 1.4125 0.9968 1.4404 0.9802 1.433 0.9809 1.5546 1.5303 1.1097 1.5302 1.5302 1.1122 1.1071 1.5294 1.1092 1.1099 1.5329 1.1073 1.1074 1.1066 1.1096 1.5261 1.5577 1.5365 1.5403 1.4047 1.3975 1.4057 1.4051 1.1052 1.1032 1.0943 1.0958 1.0991 1.0968 1.0954 1.095 1.3935 1.0873 1.3954 1.0935 1.0915 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 5 6 6 14 1 1 1 6 6 7 2 2 2 3 3 5 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 13 13 13 14 14 15 1 1 17 11 11 19 4 4 4 11 11 32 11 11 11 34 34 35 11 11 11 37 37 38 12 12 19 12 12 20 13 13 17 13 13 18 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 30 31 44 6 7 21 7 21 21 3 5 8 5 8 8 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 16 15 16 16 17 18 18 19 20 20 11 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 19 40 40 20 41 41 17 42 42 18 43 43 119.3498 111.4312 110.6756 110.1568 106.4168 102.2001 111.0104 113.4025 110.4384 112.8964 105.8238 112.8105 107.9829 104.616 108.3719 116.5859 111.6131 108.8975 109.5337 110.3431 110.8922 105.3556 112.2422 108.5036 108.8453 110.8723 110.0407 106.1259 110.7347 109.5997 110.2958 110.007 110.2252 105.8652 111.2661 109.7265 109.5007 110.2454 109.9146 106.0513 108.0465 112.403 110.565 108.8261 108.3185 108.5881 113.0359 125.1506 121.7709 121.5202 119.8515 118.5944 111.898 102.6732 108.8625 111.6565 111.7165 109.6395 111.7935 111.3699 111.0384 107.4031 108.6777 106.3264 110.6681 111.5175 112.5128 107.1961 107.3268 107.3611 118.5642 119.9048 121.5308 118.3738 120.9502 120.6529 121.1988 120.3234 118.4776 121.4861 119.9267 118.5869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 12 12 12 5 5 30 30 30 31 31 31 44 44 44 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 2 2 2 3 3 3 5 5 5 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 14 14 15 15 16 16 13 13 13 15 15 15 16 16 16 13 13 13 14 14 14 16 16 16 13 13 13 14 14 14 15 15 15 1 1 18 18 1 1 17 17 11 11 20 20 11 11 19 19 12 12 40 40 12 12 41 41 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 5 5 5 12 12 6 6 6 6 6 6 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 7 21 17 18 3 5 8 2 5 8 11 32 33 2 3 8 2 3 8 2 3 8 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 19 20 19 20 19 20 4 32 33 4 32 33 4 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 40 19 40 20 41 20 41 17 42 17 42 18 43 18 43 13 42 13 42 13 43 13 43 -98.4732 142.3609 21.734 -159.5221 22.8264 -87.5092 26.3024 156.6152 -28.4922 -147.8551 87.1185 -58.8036 -178.6751 65.1655 -25.9398 88.6038 -151.7433 85.6261 -159.8303 -40.1774 -146.516 -31.9725 87.6805 161.4151 39.3514 -75.3847 47.2953 -74.7684 170.4955 -79.2766 158.6597 43.9236 -85.9252 151.2022 36.1335 159.8775 37.0049 -78.0639 42.2619 -80.6107 164.3206 -58.3647 -179.907 63.9198 62.8628 -58.6795 -174.8526 179.2108 57.6685 -58.5046 -52.0421 -174.3206 69.6652 69.4845 -52.794 -168.8082 -173.4179 64.3035 -51.7106 60.998 -177.024 -60.4682 -177.6998 -55.7218 60.834 -61.3278 60.6502 177.206 -100.3316 77.5205 19.7618 -162.3861 141.2896 -40.8583 64.1816 178.6387 -58.1725 -58.1336 56.3236 179.5123 -176.0143 -61.5572 61.6316 52.5263 172.6817 -69.0289 172.1672 -67.6774 50.612 -70.1228 50.0327 168.322 -57.5791 -176.8133 62.4817 -175.792 64.9738 -55.7312 66.1754 -53.0587 -173.7638 -178.2364 1.9119 -0.495 179.6533 178.252 -0.0081 0.7942 -177.4659 179.0411 -1.1231 1.1627 -179.0014 -178.7672 1.0158 -0.8525 178.9305 -0.5058 179.6554 179.3434 -0.4954 -0.1044 -179.8902 178.1611 -1.6247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12197 LenP2D= 38612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.50D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00253 0.00363 0.00404 0.00430 0.00463 0.00523 0.00611 0.01080 0.01271 0.01432 0.01484 0.01900 0.02013 0.02048 0.02071 0.02098 0.02108 0.02113 0.02131 0.02155 0.02269 0.03086 0.03700 0.04172 0.04470 0.04761 0.04777 0.04875 0.04992 0.05135 0.05161 0.05290 0.05314 0.05388 0.05530 0.05596 0.05645 0.05777 0.05823 0.06143 0.06443 0.07387 0.07595 0.07930 0.07970 0.08216 0.08335 0.09028 0.09189 0.10626 0.11755 0.11941 0.13690 0.14110 0.14908 0.15098 0.15324 0.15551 0.15913 0.15946 0.15982 0.15997 0.16000 0.16009 0.16016 0.16019 0.16104 0.16160 0.16429 0.16641 0.17820 0.18207 0.20656 0.21980 0.22057 0.22980 0.24155 0.25063 0.26127 0.27013 0.27216 0.27586 0.27935 0.28602 0.28724 0.29082 0.29560 0.29960 0.30273 0.31949 0.32378 0.32609 0.32631 0.32723 0.32798 0.32867 0.32885 0.32915 0.32963 0.33136 0.33317 0.33857 0.33966 0.34079 0.34179 0.34289 0.34313 0.34360 0.34678 0.34914 0.35097 0.37990 0.39453 0.41262 0.41620 0.42107 0.43481 0.44821 0.45193 0.46050 0.46677 0.47935 0.51034 0.51290 0.52894 RFO step: Lambda=-4.06401288D-09. 1 2 0.00064971 0.00000019 0.00000011 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.81353 2.67729 2.74435 1.88469 2.78524 1.87421 2.76940 1.87572 2.93104 2.90744 2.08956 2.90830 2.92156 2.09144 2.08835 2.91816 2.09180 2.09208 2.92163 2.08991 2.09723 2.09059 2.09091 2.92446 2.95755 2.92609 2.93801 2.66807 2.67403 2.68447 2.68917 2.08602 2.10070 2.08892 2.08923 2.08693 2.08777 2.09122 2.08777 2.66723 2.06850 2.66567 2.06650 2.06684 2.07222 2.09059 1.85929 1.87640 1.88398 1.89241 1.85029 1.92169 1.94997 1.90584 1.94246 1.91771 1.92038 1.87752 1.84478 1.92616 1.97741 1.95528 1.88609 1.89511 1.90863 1.94190 1.87425 1.96752 1.87630 1.88117 1.92191 1.93628 1.87730 1.92798 1.90961 1.91947 1.92854 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0.13892 -3.05185 2.26657 -0.92419 1.02372 3.05777 -1.14332 -1.11192 0.92212 3.00422 3.11473 -1.13441 0.94769 0.97987 3.06148 -1.15121 3.06736 -1.13422 0.93627 -1.16599 0.91562 2.98611 -1.10553 3.09167 0.99283 3.11445 1.02847 -1.07037 1.06070 -1.02528 -3.12412 -3.12721 0.02037 -0.01390 3.13368 3.13884 0.05328 0.02798 -3.05758 3.12702 -0.03286 0.03314 -3.12673 -3.11364 0.01520 -0.01859 3.11025 -0.01757 -3.14115 3.11790 -0.00568 -0.01147 -3.14054 3.07353 -0.05553 -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 0.00000 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 0.00001 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 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0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00009 0.00005 0.00008 0.00004 0.00009 0.00005 0.00007 0.00008 0.00007 0.00006 0.00007 0.00006 0.00007 0.00008 0.00007 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00005 0.00009 0.00004 0.00007 0.00002 0.00000 0.00005 0.00004 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00009 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00002 0.00002 0.00003 0.00004 0.00001 0.00004 -0.00002 -0.00001 -0.00005 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 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 -0.00006 0.00001 0.00009 0.00002 -0.00004 -0.00003 -0.00003 0.00004 -0.00001 -0.00005 0.00006 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00006 0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00002 -0.00003 0.00005 0.00000 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00023 0.00023 0.00026 -0.00044 -0.00049 0.00014 0.00013 0.00013 -0.00031 -0.00030 -0.00032 0.00005 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00008 -0.00008 -0.00006 0.00007 0.00006 0.00006 0.00003 0.00002 0.00002 0.00009 0.00009 0.00008 -0.00004 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 0.00004 0.00005 0.00005 0.00007 0.00008 0.00007 0.00006 0.00007 0.00006 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00121 0.00101 0.00120 0.00100 0.00124 0.00104 0.00014 0.00017 0.00016 0.00016 0.00018 0.00017 0.00020 0.00022 0.00022 -0.00031 -0.00028 -0.00029 -0.00036 -0.00033 -0.00035 -0.00042 -0.00038 -0.00040 0.00024 0.00025 0.00030 0.00028 0.00029 0.00034 0.00030 0.00031 0.00036 -0.00008 -0.00006 -0.00003 -0.00002 0.00009 0.00010 0.00004 0.00005 -0.00011 -0.00022 0.00008 -0.00003 0.00012 0.00015 -0.00007 -0.00004 -0.00003 0.00008 -0.00005 0.00006 0.00001 -0.00002 0.00001 -0.00002 2.81344 2.67728 2.74438 1.88468 2.78521 1.87421 2.76940 1.87572 2.93105 2.90746 2.08956 2.90831 2.92156 2.09144 2.08835 2.91816 2.09180 2.09209 2.92162 2.08991 2.09723 2.09059 2.09091 2.92446 2.95758 2.92611 2.93799 2.66808 2.67402 2.68450 2.68916 2.08602 2.10070 2.08892 2.08923 2.08693 2.08777 2.09121 2.08777 2.66723 2.06850 2.66568 2.06650 2.06684 2.07221 2.09064 1.85931 1.87643 1.88401 1.89244 1.85030 1.92172 1.94995 1.90582 1.94241 1.91771 1.92037 1.87750 1.84477 1.92617 1.97743 1.95527 1.88610 1.89510 1.90864 1.94190 1.87426 1.96754 1.87631 1.88116 1.92191 1.93626 1.87730 1.92798 1.90963 1.91946 1.92854 1.91317 1.86406 1.92535 1.91362 1.90406 1.93235 1.91168 1.87593 1.88665 1.96472 1.93069 1.89396 1.88774 1.89825 2.02108 2.16510 2.09663 2.13948 2.09878 2.04393 1.97415 1.82672 1.93353 1.91758 1.91296 1.89596 1.94721 1.91353 1.94216 1.88043 1.90406 1.87398 1.92710 1.92644 1.96044 1.88745 1.87968 1.88033 2.09154 2.07634 2.11529 2.07790 2.09358 2.11032 2.12181 2.09381 2.06743 2.13394 2.09082 2.05836 -1.89329 2.29372 0.19079 -2.59847 0.57260 -1.30763 0.71655 2.87816 -0.87041 -2.94175 1.19719 -1.01404 -3.10111 1.14170 -0.78501 1.28457 -2.88735 1.24784 -2.96576 -0.85450 -2.87905 -0.80947 1.30179 2.98004 0.87630 -1.15150 0.92177 -1.18197 3.07342 -1.21370 2.96575 0.93795 -1.24742 2.91442 0.89536 2.94374 0.82240 -1.19667 0.87908 -1.24227 3.02185 -1.00939 -3.13619 1.10468 1.08121 -1.04559 -3.08791 -3.13443 1.02196 -1.02036 -0.95046 -3.08296 1.15018 1.14482 -0.98768 -3.03772 -3.06210 1.08859 -0.96145 1.00830 3.12973 -1.08776 3.12392 -1.03784 1.02786 -1.10950 1.01192 3.07762 -1.95155 1.14067 0.14012 -3.05085 2.26782 -0.92315 1.02387 3.05793 -1.14316 -1.11176 0.92230 3.00439 3.11494 -1.13418 0.94791 0.97956 3.06121 -1.15151 3.06700 -1.13454 0.93593 -1.16641 0.91524 2.98571 -1.10529 3.09192 0.99313 3.11473 1.02876 -1.07003 1.06100 -1.02497 -3.12376 -3.12729 0.02031 -0.01394 3.13366 3.13893 0.05337 0.02802 -3.05754 3.12690 -0.03308 0.03322 -3.12676 -3.11352 0.01536 -0.01866 3.11021 -0.01759 -3.14107 3.11785 -0.00562 -0.01146 -3.14056 3.07354 -0.05556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.002781 0.000650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.091649e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 5 12 6 30 6 31 14 44 6 7 21 8 9 22 23 10 24 25 10 26 27 28 29 13 14 15 16 17 18 19 20 32 33 34 35 36 37 38 39 19 40 20 41 42 43 1.4889 1.4168 1.4522 0.9973 1.4739 0.9918 1.4655 0.9926 1.551 1.5386 1.1057 1.539 1.546 1.1067 1.1051 1.5442 1.1069 1.1071 1.5461 1.1059 1.1098 1.1063 1.1065 1.5476 1.5651 1.5484 1.5547 1.4119 1.415 1.4206 1.423 1.1039 1.1116 1.1054 1.1056 1.1044 1.1048 1.1066 1.1048 1.4114 1.0946 1.4106 1.0935 1.0937 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 5 6 6 14 1 1 1 6 6 7 2 2 2 3 3 5 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 13 13 13 14 14 15 1 1 17 11 11 19 4 4 4 11 11 32 11 11 11 34 34 35 11 11 11 37 37 38 12 12 19 12 12 20 13 13 17 13 13 18 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 30 31 44 6 7 21 7 21 21 3 5 8 5 8 8 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 16 15 16 16 17 18 18 19 20 20 11 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 19 40 40 20 41 41 17 42 42 18 43 43 119.7817 106.5294 107.51 107.9442 108.4269 106.0139 110.1045 111.725 109.1963 111.2949 109.8765 110.0296 107.5739 105.6979 110.3607 113.2973 112.029 108.0649 108.5818 109.3566 111.2626 107.3869 112.7308 107.5042 107.7831 110.1176 110.9405 107.5614 110.4653 109.4129 109.9775 110.4974 109.6159 106.8028 110.3142 109.6427 109.0942 110.716 109.5315 107.4826 108.1003 112.5695 110.6153 108.5149 108.1616 108.7633 115.8007 124.0489 120.1289 122.5863 120.2478 117.1092 113.1085 104.6635 110.7828 109.8694 109.6083 108.6288 111.5678 109.6361 111.2771 107.7393 109.0952 107.3727 110.4136 110.3789 112.3218 108.1431 107.6971 107.7377 119.8362 118.9661 121.1968 119.0543 119.9522 120.9142 121.5704 119.9666 118.455 122.2654 119.7948 117.9359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 12 12 12 5 5 30 30 30 31 31 31 44 44 44 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 2 2 2 3 3 3 5 5 5 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 14 14 15 15 16 16 13 13 13 15 15 15 16 16 16 13 13 13 14 14 14 16 16 16 13 13 13 14 14 14 15 15 15 1 1 18 18 1 1 17 17 11 11 20 20 11 11 19 19 12 12 40 40 12 12 41 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 5 5 5 12 12 6 6 6 6 6 6 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 7 21 17 18 3 5 8 2 5 8 11 32 33 2 3 8 2 3 8 2 3 8 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 19 20 19 20 19 20 4 32 33 4 32 33 4 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 40 19 40 20 41 20 41 17 42 17 42 18 43 18 43 13 42 13 42 13 43 13 -108.4911 131.4074 10.9166 -148.8564 32.8353 -74.9298 41.0481 164.899 -49.8529 -168.5331 68.6125 -58.103 -177.682 65.4153 -44.9766 73.6018 -165.4331 71.496 -169.9256 -48.9606 -164.9529 -46.3745 74.5906 170.7399 50.2049 -65.9793 52.8119 -67.7231 176.0928 -69.5451 169.9199 53.7357 -71.4695 166.9872 51.3032 168.6663 47.123 -68.561 50.3705 -71.1728 173.1432 -57.8305 -179.6875 63.2966 61.9516 -59.9055 -176.9214 -179.5872 58.5558 -58.4601 -54.4601 -176.6436 65.898 65.5895 -56.5941 -174.0525 -175.4487 62.3678 -55.0906 57.7706 179.3195 -62.3245 178.9859 -59.4651 58.8908 -63.5711 57.9779 176.3339 -111.885 65.2976 7.9594 -174.858 129.8651 -52.9523 58.655 175.1971 -65.5077 -63.7083 52.8338 172.129 178.4611 -64.9968 54.2984 56.1427 175.4101 -65.9595 175.7468 -64.9858 53.6446 -66.8063 52.4612 171.0915 -63.3425 177.1397 56.8848 178.445 58.9272 -61.3277 60.7736 -58.7441 -178.9991 -179.176 1.1673 -0.7966 179.5468 179.842 3.0525 1.6029 -175.1866 179.1649 -1.8825 1.899 -179.1484 -178.3982 0.871 -1.0649 178.2043 -1.0064 -179.9744 178.6424 -0.3255 -0.6572 -179.9394 176.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:15,16,9,10,7,19,20,17,18,8,14,13,12,5,11,6,4,2,3,1/E:(1,2)(6,7)(8,9)(18,19)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:44OOOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s5;s6;s7;s8s9;;s1;s11;s4s11;s11;s11;s12;s12;s13s17;s13s18;s5;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.589499 0.000000 3.041249 2.275881 0.000000 6.255236 7.269571 7.054440 0.000000 1.462013 2.472819 2.371043 7.377476 0.000000 2.416431 1.412529 1.440415 7.629202 1.554640 0.000000 2.329118 3.276150 3.737650 8.564312 1.530268 2.578460 0.000000 3.775808 2.381474 2.409514 9.127995 2.624457 1.530211 3.002523 0.000000 3.700489 3.814933 4.104879 9.880148 2.531479 2.942440 1.530234 2.527744 0.000000 4.107713 3.164968 3.751866 10.032236 2.981816 2.540180 2.520349 1.529445 1.532855 0.000000 5.701211 7.341891 6.632088 2.478821 6.629379 7.254458 7.774061 8.726656 9.081776 9.549133 0.000000 1.387732 3.478529 3.343977 5.047543 2.460113 3.298955 3.555943 4.774907 4.903867 5.343397 4.319391 0.000000 4.175658 5.913999 5.316462 2.961645 5.130035 5.805814 6.265733 7.290775 7.587376 8.053301 1.526130 2.793565 0.000000 6.337093 7.506363 6.859133 1.432952 7.280509 7.609048 8.546620 9.078251 9.804345 10.049857 1.557657 5.007757 2.495640 0.000000 6.436648 8.302871 7.859659 2.922043 7.514968 8.297800 8.471395 9.793117 9.877511 10.458964 1.536494 5.123486 2.545044 2.516296 0.000000 6.435688 8.098253 6.988655 3.797590 7.106611 7.768713 8.279926 9.142874 9.468884 10.016099 1.540316 5.068568 2.520540 2.511384 2.498441 0.000000 2.329111 4.459570 4.690335 4.433807 3.664084 4.550239 4.447222 6.019757 5.920782 6.435383 3.843494 1.404748 2.438719 4.615181 4.271897 4.880073 0.000000 2.472207 3.941955 2.967734 4.814687 2.950777 3.507890 4.319120 4.928432 5.437432 5.790964 3.832766 1.397482 2.443281 4.441899 4.972015 4.275828 2.448167 0.000000 3.617587 5.583074 5.508680 3.353209 4.840402 5.652280 5.742782 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9.263515 10.025249 9.108152 6.508730 5.064960 7.543463 6.357017 3.142258 4.188589 4.366364 0.000000 4.480333 2.456334 2.804697 9.401846 3.539425 2.161140 3.964611 1.109869 3.488099 2.175874 9.257740 5.434779 7.858579 9.439908 10.364393 9.739302 6.633834 5.556393 7.739375 6.852517 4.099489 4.184775 5.024437 1.773674 0.000000 4.474389 4.687374 5.199443 10.722301 3.486839 3.980701 2.168980 3.487244 1.107290 2.176501 9.905245 5.719622 8.408595 10.692641 10.593403 10.318596 6.590836 6.380238 7.893799 7.719946 3.953512 2.506186 2.505522 3.848691 4.328962 0.000000 4.162598 4.428325 4.136749 10.132149 2.818528 3.283858 2.177970 2.791603 1.107406 2.179374 9.120711 5.171711 7.680231 9.899889 9.986237 9.327225 6.290362 5.463707 7.451814 6.776000 2.850297 3.101326 2.521569 2.686255 3.828082 1.767165 0.000000 5.199923 4.122903 4.538209 11.077167 4.007770 3.491206 3.483282 2.169400 2.179027 1.106599 10.567535 6.409443 9.085568 11.059206 11.511145 10.966036 7.528329 6.772003 8.787061 8.157342 4.509333 3.791104 4.337459 2.476897 2.538458 2.491786 2.526620 0.000000 4.147167 2.981471 4.221145 10.009556 3.350735 2.866421 2.771257 2.168780 2.177086 1.109649 9.745163 5.471821 8.233202 10.183980 10.571076 10.368146 6.406349 6.116487 7.733664 7.499371 4.218793 2.587140 3.783557 3.092306 2.455407 2.521025 3.097545 1.770572 0.000000 2.025208 0.996781 2.715963 6.504025 2.488436 2.004425 3.325758 3.243006 4.218372 3.856677 6.643667 2.813661 5.210899 6.834066 7.502593 7.525073 3.602032 3.508002 4.739954 4.671769 3.390701 3.044708 4.158246 4.096954 3.443143 5.031529 4.871718 4.892116 3.593519 0.000000 3.623585 2.283284 0.980245 6.930480 3.191806 2.008167 4.516005 2.821991 4.853856 4.256058 6.823999 3.844111 5.589669 6.828493 8.093581 7.259338 5.082483 3.440406 5.818573 4.478614 3.374759 4.866421 5.340839 2.987284 2.835391 5.924221 4.974258 4.987009 4.581114 2.771389 0.000000 7.429883 8.596913 7.903340 1.992393 8.365886 8.696953 9.626802 10.154975 10.885388 11.144542 2.217720 6.089993 3.476484 1.105170 2.751646 2.786254 5.641009 5.497691 4.386795 4.201658 8.106369 9.782161 9.632092 10.308876 10.505234 11.771452 10.953327 12.147182 11.288046 7.928506 7.849804 0.000000 6.188619 7.071535 6.225363 2.071862 6.975832 7.128207 8.348470 8.537820 9.496155 9.629175 2.216996 4.908197 2.744883 1.103216 3.493748 2.786914 4.818547 4.117445 3.849895 2.937950 6.718082 8.565672 8.490557 8.655698 8.837901 10.449167 9.542895 10.593032 9.819037 6.511466 6.116807 1.805010 0.000000 6.267895 8.381946 7.958904 3.888826 7.315972 8.277353 8.127517 9.738569 9.547938 10.274013 2.192454 5.022340 2.766119 3.486319 1.094323 2.842258 4.119181 5.005098 2.861758 4.015233 7.033403 8.258305 7.735253 9.960496 10.403994 10.189106 9.633851 11.318430 10.408887 7.580076 8.314226 3.800932 4.363331 0.000000 7.502943 9.322362 8.776800 3.375777 8.540301 9.297947 9.522222 10.784953 10.908668 11.493641 2.188269 6.170994 3.496502 2.831609 1.095770 2.673586 5.364194 5.906996 3.980339 4.673467 8.236528 9.659449 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0.85697 0.85768 0.10778 0.21418 0.20684 1.17429 0.81397 0.74731 0.54608 0.94239 0.85425 0.85922 0.06401 0.20504 0.19835 1.17435 0.81398 0.74961 0.54867 0.93323 0.84766 0.85281 0.06287 0.21569 0.19731 1.17434 0.81392 0.74831 0.56028 0.92954 0.84707 0.85613 0.06336 0.19109 0.21043 0.51154 0.22278 0.50800 0.26982 0.51370 0.26582 0.50905 0.26545 0.50937 0.26405 0.51441 0.27216 0.51417 0.28778 0.51482 0.27641 0.51140 0.27533 0.46960 0.15495 0.48230 0.16174 0.51659 0.27299 0.52014 0.28061 0.51471 0.26199 0.51518 0.26658 0.51169 0.25490 0.51262 0.25595 0.51490 0.26563 0.51816 0.27344 0.51576 0.22371 0.50510 0.17431 0.51886 0.22231 0.51932 0.25366 0.49090 0.16001 1.8076 -2.0988 -0.6211 2.8387 -120.9369 -125.3842 -118.5401 5.3975 0.2780 -4.2855 0.6835 -3.7638 3.0803 5.3975 0.2780 -4.2855 77.1587 9.9978 -31.0323 36.6065 -68.7002 -35.6265 15.6349 5.9717 -30.7570 16.1149 -8885.2243 -859.6044 -954.1564 632.3155 -105.7372 513.2696 -4.8036 -119.5692 13.0247 -1822.9601 -1677.5676 -325.4848 -89.8027 -22.3166 162.9963 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 0 256.16879999999986 AuxInfo=1/0/N:15,16,9,10,7,19,20,17,18,8,14,13,12,5,11,6,4,2,3,1/E:(1,2)(6,7)(8,9)(18,19)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:44OOOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s5;s6;s7;s8s9;;s1;s11;s4s11;s11;s11;s12;s12;s13s17;s13s18;s5;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.734197 0.000000 2.955575 2.395171 0.000000 6.307183 8.009384 7.004282 0.000000 1.488858 2.461244 2.411455 7.414640 0.000000 2.466237 1.452248 1.473886 7.841962 1.551039 0.000000 2.418202 3.085484 3.794281 8.643141 1.538550 2.557242 0.000000 3.844068 2.413966 2.473725 9.286621 2.581171 1.539007 2.972627 0.000000 3.814061 3.672542 4.254914 9.943782 2.557670 2.980531 1.546025 2.536264 0.000000 4.275525 3.052606 3.848629 10.275491 3.004577 2.567060 2.540068 1.544225 1.546060 0.000000 5.819073 8.083469 6.883802 2.529327 6.737953 7.564152 7.812849 8.888496 9.057634 9.710643 0.000000 1.416763 3.899240 3.396688 5.052550 2.513830 3.467381 3.599054 4.874123 4.948583 5.496861 4.404825 0.000000 4.271774 6.588684 5.525985 2.964398 5.222147 6.084576 6.299120 7.436319 7.574679 8.210778 1.547557 2.857725 0.000000 6.459959 8.361279 7.044336 1.465503 7.389241 7.939384 8.629456 9.290448 9.844627 10.288354 1.565066 5.089733 2.519786 0.000000 6.571221 8.976855 8.081512 3.024328 7.647727 8.596414 8.544223 9.970455 9.890851 10.650601 1.548418 5.219205 2.575252 2.527078 0.000000 6.547555 8.833674 7.361765 3.856174 7.203079 8.086804 8.248647 9.252268 9.336633 10.073476 1.554730 5.162197 2.550766 2.526560 2.522596 0.000000 2.396218 4.936378 4.756539 4.582751 3.711407 4.746729 4.471793 6.165813 5.946531 6.628265 3.903851 1.411881 2.471760 4.749954 4.330285 4.894844 0.000000 2.500897 4.453515 3.114026 4.649650 3.031900 3.710455 4.375748 4.999665 5.469259 5.903398 3.890225 1.415037 2.481560 4.413079 5.054691 4.405402 2.449771 0.000000 3.702166 6.180365 5.647154 3.552983 4.905536 5.897901 5.759155 7.314455 7.181506 7.889422 2.604017 2.443046 1.420560 3.578647 2.921880 3.736690 1.411438 2.824427 0.000000 3.763626 5.805538 4.367345 3.645071 4.410516 5.105793 5.676250 6.367756 6.785959 7.290835 2.576572 2.435343 1.423048 3.124381 3.902435 3.062600 2.809008 1.410614 2.425989 0.000000 2.138024 3.394382 2.531997 7.281449 1.105746 2.180880 2.196699 2.944677 2.904094 3.508020 6.331759 2.588683 4.895658 7.042626 7.351295 6.578892 3.855132 2.659622 4.830625 3.940552 0.000000 2.546181 2.807134 4.185042 8.817207 2.155936 2.839903 1.106742 3.357970 2.179293 2.790210 8.218297 3.891104 6.682281 8.978104 8.839437 8.826308 4.580902 4.887406 5.960684 6.190169 3.084900 0.000000 2.687270 4.070983 4.559983 8.587388 2.161483 3.501473 1.105108 3.982020 2.202414 3.511281 7.494319 3.586630 6.035610 8.481046 8.106439 7.855771 4.224951 4.427984 5.429947 5.575902 2.477194 1.782443 0.000000 4.267162 3.349231 2.593406 9.351700 2.889698 2.149102 3.412555 1.106935 2.827876 2.187646 8.770247 5.070979 7.392319 9.190528 9.943058 8.954396 6.428623 4.932989 7.451356 6.214191 2.823288 4.065842 4.250863 0.000000 4.593327 2.562260 2.769044 9.704042 3.510796 2.152884 3.958499 1.107083 3.506258 2.198242 9.548853 5.608597 8.121404 9.799123 10.667575 9.972367 6.897139 5.678739 8.030639 7.020532 3.929557 4.151851 5.012735 1.786184 0.000000 4.590046 4.475205 5.330531 10.800059 3.507252 3.998262 2.179418 3.502613 1.105932 2.193362 9.846326 5.754620 8.368247 10.717143 10.572802 10.126217 6.599623 6.403312 7.859832 7.687458 3.889410 2.507272 2.526686 3.834862 4.359925 0.000000 4.210742 4.367676 4.363124 10.003880 2.836616 3.357586 2.189580 2.805028 1.109804 2.184952 8.918865 5.115424 7.507011 9.744840 9.830069 9.015106 6.180256 5.397246 7.285497 6.629416 2.743205 3.099457 2.536690 2.643411 3.833185 1.778866 0.000000 5.349466 4.033028 4.638758 11.264779 4.015167 3.515308 3.508041 2.181068 2.196415 1.106293 10.646636 6.523768 9.172242 11.221024 11.629639 10.916740 7.683323 6.826988 8.916235 8.190665 4.356289 3.803831 4.368065 2.499781 2.549449 2.541389 2.520393 0.000000 4.380482 2.776943 4.240511 10.454433 3.385889 2.854861 2.795868 2.174110 2.181375 1.106464 10.074475 5.724960 8.542632 10.614343 10.927167 10.584734 6.739660 6.319587 8.075342 7.727140 4.143498 2.589109 3.809243 3.092797 2.494680 2.519758 3.097348 1.784266 0.000000 2.160654 0.997332 2.674117 7.256670 2.465059 1.981878 3.180282 3.258598 4.132387 3.820569 7.406984 3.262080 5.914622 7.696012 8.203318 8.276330 4.135340 4.008572 5.387767 5.292469 3.437155 2.797070 3.991900 4.093060 3.525641 4.892168 4.828424 4.867336 3.525935 0.000000 3.740941 2.495808 0.991789 7.382718 3.270637 2.008882 4.536912 2.703111 4.865109 4.164975 7.541129 4.217146 6.239658 7.529318 8.756250 8.073851 5.513828 3.927222 6.380177 5.087842 3.497469 4.789965 5.398232 2.924961 2.582673 5.911573 5.044775 4.857778 4.437775 2.909914 0.000000 7.543860 9.461653 8.118234 2.045792 8.473187 9.036663 9.694160 10.374225 10.907626 11.376701 2.200532 6.163385 3.485182 1.103874 2.703006 2.800641 5.743321 5.487201 4.486111 4.158582 8.095385 10.050622 9.503659 10.244215 10.879290 11.769727 10.777837 12.300416 11.714363 8.790120 8.584276 0.000000 6.378544 8.072895 6.505792 2.130622 7.134366 7.545794 8.475866 8.815056 9.574750 9.920608 2.202926 5.054306 2.798985 1.111641 3.493214 2.709800 5.025176 4.117893 4.048609 2.861794 6.707517 8.900573 8.418904 8.631242 9.272861 10.511584 9.409273 10.797739 10.314173 7.511312 6.940283 1.799513 0.000000 6.440485 9.006387 8.239810 4.010575 7.485239 8.591611 8.213873 9.919698 9.561020 10.456015 2.208603 5.157778 2.821001 3.509019 1.105409 2.838699 4.169260 5.164400 2.857471 4.158062 7.180973 8.523152 7.652097 9.894275 10.699910 10.156483 9.489106 11.425180 10.740535 8.238871 8.995797 3.756431 4.370021 0.000000 7.640761 10.018417 9.010751 3.454026 8.674146 9.600995 9.592702 10.954153 10.907998 11.672434 2.184133 6.269837 3.523153 2.796675 1.105573 2.690719 5.429753 5.988140 4.020141 4.736505 8.318026 9.921320 9.138886 10.873395 11.641833 11.598587 10.795276 12.632217 11.982134 9.259443 9.664323 2.517573 3.763594 1.785761 0.000000 6.538939 8.830316 8.148607 2.643422 7.757365 8.627605 8.647133 10.073514 10.065437 10.748487 2.204142 5.256670 2.893171 2.726621 1.104355 3.495458 4.231641 5.273089 2.889389 4.259140 7.611644 8.809104 8.274237 10.159636 10.710339 10.735727 10.122283 11.771995 10.918029 7.987585 8.757021 2.944086 3.787108 1.800069 1.780732 0.000000 6.479258 8.926507 7.567718 4.704475 7.075520 8.126573 7.957093 9.232839 9.025667 9.909473 2.199088 5.156982 2.828319 3.500952 2.771955 1.104798 4.827866 4.557975 3.755297 3.388650 6.413944 8.574954 7.434763 8.919528 10.044594 9.733860 8.665172 10.733748 10.446499 8.382262 8.367697 3.801811 3.746218 2.637300 3.019845 3.822918 0.000000 7.625670 9.881394 8.371287 4.138874 8.302251 9.152649 9.354610 10.317802 10.438752 11.167523 2.200013 6.228850 3.514346 2.754984 2.755349 1.106625 5.890715 5.463582 4.646215 4.088162 7.673803 9.923456 8.950912 9.999480 11.013010 11.226480 10.099838 12.002553 11.681423 9.310496 9.041819 2.572679 3.019795 3.195855 2.456573 3.734819 1.790701 0.000000 6.406092 8.500688 6.799116 4.169210 6.879966 7.642495 8.021903 8.716736 8.986809 9.634022 2.223180 5.072203 2.805626 2.803538 3.507586 1.104798 5.110308 4.064399 4.151090 2.766680 6.161619 8.679415 7.723056 8.325849 9.399599 9.841473 8.590363 10.418800 10.217572 8.044472 7.481234 3.204954 2.523914 3.856433 3.725896 4.378973 1.784162 1.786099 0.000000 2.578391 4.985363 5.305233 5.329472 3.962129 5.026539 4.398037 6.409921 5.937031 6.661072 4.791111 2.165287 3.466624 5.650890 4.952722 5.830125 1.094605 3.434172 2.188798 3.903498 4.328905 4.283178 4.100724 6.814085 7.137502 6.444555 6.324419 7.738498 6.625030 4.124267 6.024153 6.596836 6.021272 4.670321 6.055180 4.715531 5.679147 6.789130 6.134209 0.000000 2.764122 4.097283 2.290719 5.386744 2.794450 3.138449 4.267653 4.273643 5.109808 5.354123 4.759412 2.177921 3.470624 5.113371 6.036037 5.096345 3.438332 1.093546 3.916217 2.184188 2.290760 4.875924 4.515643 4.081220 4.893303 6.134058 4.954523 6.193480 5.871528 3.884190 3.107956 6.168804 4.611190 6.185695 6.913202 6.285188 5.287392 6.123914 4.549538 4.331993 0.000000 4.554350 7.026420 6.683716 3.677975 5.828454 6.859149 6.533653 8.284887 8.002193 8.768930 2.823166 3.423932 2.183200 3.829920 2.523416 4.042446 2.158580 3.917907 1.093726 3.426734 5.816708 6.639237 6.117360 8.470520 9.003040 8.593833 8.153197 9.811578 8.887658 6.174128 7.393822 4.555407 4.541813 2.323582 3.606467 2.279074 3.999233 4.788163 4.690616 2.499679 5.009425 0.000000 4.648505 6.429713 4.660712 3.823470 5.077476 5.610339 6.411069 6.745681 7.367260 7.792633 2.774429 3.418406 2.185938 3.024230 4.282415 2.852976 3.905288 2.154448 3.427766 1.096574 4.464311 7.012423 6.358613 6.445414 7.339307 8.319863 7.090329 8.611605 8.320470 6.025369 5.301525 3.949396 2.422139 4.665021 4.921164 4.764067 3.368289 3.766941 2.203065 4.999669 2.486906 4.347407 0.000000 5.391056 7.034942 6.135178 0.992587 6.527776 6.920143 7.759088 8.387717 9.068115 9.359526 2.686675 4.197094 2.556948 2.007300 3.335288 4.087521 3.798434 3.894312 2.974649 3.102648 6.473301 7.893101 7.760555 8.511950 8.796063 9.924771 9.183384 10.362833 9.502468 6.270456 6.515223 2.872796 2.417794 4.154179 4.010957 2.925021 4.827754 4.600419 4.299923 4.545792 4.640181 3.277726 3.471771 0.000000 0.8655889 0.1345095 0.1305283 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= 239 239 239 239 239 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12079 LenP2D= 38147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.90D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -923.338316601597 -923.455894536819 -0.117577935222 -923.761757491146 -0.305862954327 -923.775174065923 -0.013416574777 -923.787324357663 -0.012150291740 -923.788976321759 -0.001651964095 -923.789015627789 -0.000039306030 -923.789021620089 -0.000005992300 -923.788969506333 0.000052113756 -923.788969300143 0.000000206190 -923.788969815133 -0.000000514990 -923.788969896662 -0.000000081529 -923.788969905796 -0.000000009134 -923.788969906088 -0.000000000292 -923.788969906211 -0.000000000123 -923.788969906177 0.000000000034 -923.788969906 16 9.200937009858e+02 -5.431629748097e+03 1.950171782118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.11154158e-01 -8.25734075e-01 -2.44352150e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002113547 0.002195075 -0.001595674 0.010931049 0.031471649 -0.004343507 -0.021300870 -0.026195616 0.011232244 -0.003558256 0.023708999 -0.000510771 0.011896630 0.005570934 -0.007297410 0.001230769 -0.009047381 0.009596686 0.003141088 -0.002913474 -0.006662402 0.006485167 -0.003191773 0.002423355 0.007959757 -0.002889819 -0.006507007 0.010833476 0.001973506 0.000424662 -0.008449008 -0.004920256 0.003689962 -0.004542767 0.009814964 -0.007698018 -0.010686255 -0.001818794 0.000106393 -0.006805942 -0.001889935 0.000752812 -0.000695720 0.005752426 -0.001137894 -0.000086211 -0.003251892 -0.001120789 -0.000487803 -0.000790778 0.001220822 0.003928766 -0.009606268 0.006242110 -0.005351112 0.009074536 -0.005942660 -0.002685838 -0.003926359 0.004200433 0.003715734 0.003060300 0.001130268 0.000159871 -0.002620826 0.004388855 -0.001451718 -0.000585396 0.001575888 -0.001278168 0.001074323 -0.003640105 -0.004015032 0.000245854 -0.001398899 -0.000326713 0.000216307 -0.000092184 -0.000570906 -0.001184187 0.001683382 0.000120406 -0.000420253 0.000473366 -0.001529330 -0.000775620 -0.000921879 0.000923794 -0.005795134 -0.002135232 0.004035833 0.006202866 0.005079992 0.000258336 -0.006355801 -0.000325919 0.000658476 -0.008615218 0.002628883 0.002944566 -0.003418354 -0.005602577 -0.005931163 -0.002214217 0.002596326 0.000367356 0.003450004 -0.000782110 0.002158357 -0.002971736 -0.004386450 -0.006884373 0.001600891 0.001192207 0.001279585 -0.002693894 0.005600454 0.003212357 0.002047116 -0.002522427 0.000370261 0.002090570 -0.000415776 -0.001583504 -0.000432101 -0.001246963 0.000159485 -0.001313763 0.001274899 0.009336024 0.000288524 -0.001227350 0.031471649 0.006320368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.805999553270 -923.806018287941 -0.000018734671 -923.806018041862 0.000000246079 -923.806018415258 -0.000000373396 -923.806018424165 -0.000000008907 -923.806018430077 -0.000000005912 -923.806018430321 -0.000000000244 -923.806018430278 0.000000000043 -923.806018430 8 9.191927548877e+02 -5.377329312946e+03 1.923630877456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -18.792089 -18.768562 -18.767294 -18.747081 -10.009423 -9.965479 -9.962657 -9.934605 -9.918489 -9.910487 -9.905968 -9.904943 -9.903867 -9.902598 -9.901390 -9.901234 -9.900838 -9.897483 -9.885881 -9.878053 -0.980017 -0.953834 -0.915300 -0.907683 -0.781424 -0.756859 -0.733323 -0.691216 -0.677337 -0.670888 -0.649404 -0.616487 -0.603628 -0.577005 -0.564443 -0.548067 -0.538423 -0.509508 -0.497038 -0.485784 -0.477709 -0.457440 -0.439268 -0.430400 -0.415540 -0.406114 -0.399292 -0.397317 -0.393398 -0.379119 -0.375590 -0.371221 -0.363471 -0.356848 -0.353687 -0.347565 -0.343521 -0.338744 -0.328995 -0.321913 -0.315522 -0.312009 -0.307918 -0.294409 -0.294104 -0.288833 -0.288365 -0.283255 -0.276297 -0.262202 -0.255386 -0.249218 -0.229567 -0.226918 -0.208822 -0.195020 -0.039855 -0.030658 0.032744 0.049439 0.056048 0.066217 0.080990 0.090693 0.101446 0.102744 0.109754 0.111993 0.114996 0.120498 0.121509 0.126731 0.132530 0.133568 0.139726 0.142613 0.147328 0.154384 0.156756 0.158093 0.163238 0.168205 0.170341 0.172266 0.182414 0.184892 0.189617 0.197227 0.201845 0.205164 0.208446 0.212190 0.216638 0.221546 0.222647 0.231231 0.237161 0.239427 0.249364 0.257673 0.269339 0.280958 0.285205 0.294508 0.299226 0.306240 0.307920 0.312510 0.321636 0.327727 0.335810 0.339967 0.342561 0.352844 0.360381 0.369183 0.374950 0.383169 0.388855 0.394757 0.400250 0.403530 0.405705 0.410042 0.410757 0.420082 0.420586 0.432883 0.440376 0.446046 0.450806 0.455690 0.464484 0.471451 0.480468 0.499955 0.507257 0.510182 0.517844 0.535971 0.547880 0.558909 0.602191 0.610829 0.625882 0.633919 0.647371 0.649990 0.659120 0.680153 0.693909 0.711020 0.719806 0.743952 0.752767 0.770746 0.797289 0.814755 0.835197 0.859523 0.874637 0.884292 0.894808 0.900117 0.915287 0.929808 0.933549 0.944113 0.957276 0.967267 0.971540 0.975814 0.992805 1.004063 1.029214 1.039335 1.046488 1.057743 1.063502 1.075781 1.084517 1.097177 1.109231 1.117841 1.123600 1.130208 1.145784 1.158532 1.160222 1.174959 1.183318 1.190677 1.215428 1.227605 1.253651 1.269021 1.283940 1.329344 1.369990 1.387967 1.423464 1.441363 1.462704 1.519458 1.696582 1.749442 1.760677 1.873452 22.320010 22.426174 22.521008 22.567404 22.578505 22.583289 22.588062 22.613873 22.635133 22.640682 22.661156 22.666948 22.674899 22.717536 22.736325 22.795774 41.512704 41.539969 41.552734 41.595678 29.116478 29.116925 29.116983 29.118678 15.961810 15.958010 15.956806 15.959216 15.959374 15.955285 15.954239 15.954536 15.954093 15.956044 15.953517 15.958458 15.956493 15.958145 15.956461 15.956072 2.331076 2.570269 2.526796 2.749832 1.508363 1.450097 1.474911 1.536006 1.585080 1.615187 1.717935 1.331525 1.557975 1.513370 1.575533 1.490014 1.576088 1.414115 1.388120 1.592165 1.500530 1.279454 1.486537 1.215395 1.252273 1.271814 1.274789 1.121559 1.314295 1.221963 1.215542 1.378345 1.330614 1.286450 1.271929 1.610292 1.491041 1.456644 1.153546 1.411682 1.326532 1.258872 1.483745 1.460905 1.673202 1.351228 1.413213 1.514240 1.790440 1.952258 1.892381 2.191564 2.317630 1.238359 2.168875 1.736155 1.378524 1.609624 2.128791 1.638314 1.467280 1.478385 1.348873 1.555990 1.230795 1.220707 1.241316 1.351310 1.224817 1.257277 1.413778 1.286906 1.490599 1.395753 1.868191 1.865018 1.402865 1.449190 1.426724 1.370013 1.318452 1.496606 1.155515 1.223939 1.552004 1.439979 1.396219 1.157329 1.257884 1.374247 1.451075 1.486898 1.384755 1.395118 1.772385 1.676200 1.382622 1.614825 1.743942 1.363134 1.229836 1.573544 1.557562 1.560886 1.742846 1.397089 1.332979 1.447194 1.503666 1.589712 1.556935 1.777529 1.789635 1.707494 1.595584 1.977641 1.615344 1.622018 1.895354 2.001358 1.907111 1.839534 1.611595 2.461689 2.085485 2.289070 2.118113 2.007440 2.229842 2.283763 1.873169 1.713276 2.131185 2.353183 2.243714 2.363100 2.156930 2.108095 2.103663 1.884703 1.953954 1.800414 2.331117 2.706888 2.736782 2.532293 2.380195 2.127897 2.183733 2.278690 1.691355 2.179382 2.078302 2.333454 2.475227 2.581682 2.582564 2.790690 2.535116 3.011940 2.807443 2.888552 2.866825 2.916510 2.906274 2.989842 3.003029 2.797387 3.037122 2.883316 3.015539 3.103066 3.021157 2.996320 2.804919 2.972558 2.958882 2.778454 2.860727 2.769933 2.853137 2.641497 2.735717 2.667525 2.765058 2.638952 2.749186 2.661380 2.735707 2.827953 2.719452 2.742058 2.942627 2.808778 2.654183 2.783048 3.007629 2.791266 3.037679 2.899331 3.022998 2.990657 3.021363 3.003982 4.818119 5.207538 5.086168 5.412586 57.408123 57.419375 57.405508 57.408853 57.405783 57.405171 57.408448 57.400131 57.384050 57.396213 57.397617 57.379249 57.388335 57.388493 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0.15587 0.48155 0.16565 0.51672 0.27374 0.51659 0.29732 0.51110 0.27420 0.51138 0.27530 0.50902 0.25303 0.50954 0.26170 0.51036 0.27893 0.51335 0.27308 0.51241 0.23749 0.50763 0.19274 0.51793 0.22659 0.51728 0.25649 0.48556 0.16727 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.332872 -0.438198 -0.465317 -0.438102 -0.122970 0.169697 -0.415077 -0.439584 -0.399377 -0.385716 0.123750 0.350376 0.434861 -0.347369 -0.748673 -0.718425 -0.432232 -0.384769 -0.392205 -0.384119 0.245079 0.219400 0.216623 0.218033 0.217202 0.214455 0.193490 0.202399 0.222430 0.371167 0.352795 0.209545 0.186094 0.214697 0.213323 0.237942 0.228756 0.210714 0.213573 0.250098 0.299628 0.255476 0.226228 0.347175 0.00000 8.52406335e-01 -1.14154803e+00 -2.08027534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1666 -2.9015 -0.5288 3.6596 -120.7977 -124.6799 -116.7665 4.1288 4.7610 -5.3395 -0.0497 -3.9319 3.9816 4.1288 4.7610 -5.3395 67.6727 -3.5084 -33.0737 36.2766 -87.6187 -39.0267 29.3662 0.9304 -27.7191 18.0528 -9384.4057 -851.1619 -970.4807 544.4618 -97.4421 439.5452 -29.3344 -109.7707 -6.4089 -1887.3036 -1736.3958 -325.1720 -126.5282 -30.9740 156.6857 0 -923.8060184 7.834E-9 5.371E-6 -0.0369362,-2.9232502,2.9601865,3.0696497,3.5396615,-3.9697867 C01 [X(C16H24O4)] 0.8524063 -1.141548 -0.2080275 @ 0.000004265 -0.000018653 -0.000007764 0.000003635 0.000001978 -0.000003180 0.000005227 -0.000000070 -0.000010067 0.000002595 0.000002351 0.000004406 -0.000012809 0.000012721 0.000004194 -0.000007512 -0.000018850 0.000010017 -0.000000110 -0.000002113 -0.000001714 -0.000000979 -0.000008694 0.000000387 -0.000000677 -0.000005221 -0.000001311 -0.000000001 -0.000006717 -0.000003674 0.000002678 -0.000002466 -0.000002589 0.000006926 0.000001139 0.000010621 -0.000001695 -0.000001741 0.000007954 -0.000000634 0.000011197 0.000002567 -0.000001904 0.000008543 0.000001070 -0.000002197 0.000011490 0.000000111 -0.000000516 0.000005723 0.000001059 0.000005521 -0.000000200 -0.000005072 0.000003717 0.000009740 0.000000088 -0.000002614 0.000001240 -0.000002750 0.000000369 -0.000004763 -0.000002433 0.000001269 -0.000003754 0.000000119 -0.000000742 -0.000000846 -0.000000956 -0.000000819 -0.000008756 -0.000003139 0.000000515 -0.000009799 -0.000001317 -0.000001075 -0.000004936 -0.000002027 -0.000003526 -0.000005436 -0.000004218 -0.000002473 -0.000010067 -0.000003402 -0.000000179 -0.000008448 0.000000312 0.000002280 -0.000002299 0.000005323 0.000001689 -0.000011962 0.000002239 0.000000719 0.000004041 0.000000698 -0.000000434 0.000003734 0.000000394 0.000000059 0.000010060 0.000001028 -0.000000945 0.000010182 0.000000472 0.000000913 0.000008084 0.000002429 -0.000002527 0.000006866 -0.000003165 -0.000002264 0.000008071 -0.000001902 -0.000003517 0.000004969 -0.000001171 0.000002579 0.000003342 0.000003254 -0.000003283 -0.000001727 -0.000000305 0.000003555 0.000006040 0.000003427 0.000000160 0.000000762 -0.000002400 0.000004763 0.000005248 0.000002387 256.16879999999986 AuxInfo=1/0/N:15,16,9,10,7,19,20,17,18,8,14,13,12,5,11,6,4,2,3,1/E:(1,2)(6,7)(8,9)(18,19)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:44OOOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s5;s6;s7;s8s9;;s1;s11;s4s11;s11;s11;s12;s12;s13s17;s13s18;s5;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000183081 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:15,16,9,10,7,19,20,17,18,8,14,13,12,5,11,6,4,2,3,1/E:(1,2)(6,7)(8,9)(18,19)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:44OOOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s5;s6;s7;s8s9;;s1;s11;s4s11;s11;s11;s12;s12;s13s17;s13s18;s5;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26102.inp" -scrdir="/scratch/" chk=000183081-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 000183081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000813 0.000130 0.068645 0.026085 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.900631e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.6996358619 248 576 248 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:15,16,9,10,7,19,20,17,18,8,14,13,12,5,11,6,4,2,3,1/E:(1,2)(6,7)(8,9)(18,19)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:44OOOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s5;s6;s7;s8s9;;s1;s11;s4s11;s11;s11;s12;s12;s13s17;s13s18;s5;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.734197 0.000000 2.955576 2.395171 0.000000 6.307183 8.009384 7.004281 0.000000 1.488859 2.461244 2.411455 7.414640 0.000000 2.466237 1.452248 1.473886 7.841962 1.551039 0.000000 2.418202 3.085483 3.794281 8.643140 1.538550 2.557242 0.000000 3.844068 2.413966 2.473725 9.286620 2.581170 1.539007 2.972627 0.000000 3.814061 3.672541 4.254914 9.943781 2.557669 2.980530 1.546025 2.536264 0.000000 4.275525 3.052606 3.848629 10.275491 3.004577 2.567061 2.540068 1.544225 1.546060 0.000000 5.819073 8.083469 6.883802 2.529327 6.737953 7.564152 7.812848 8.888496 9.057633 9.710643 0.000000 1.416763 3.899240 3.396688 5.052550 2.513830 3.467381 3.599053 4.874122 4.948582 5.496861 4.404825 0.000000 4.271775 6.588684 5.525985 2.964397 5.222148 6.084576 6.299120 7.436319 7.574679 8.210778 1.547556 2.857726 0.000000 6.459959 8.361279 7.044335 1.465503 7.389241 7.939384 8.629456 9.290447 9.844626 10.288354 1.565066 5.089733 2.519786 0.000000 6.571221 8.976855 8.081512 3.024328 7.647728 8.596414 8.544223 9.970455 9.890851 10.650601 1.548417 5.219206 2.575252 2.527078 0.000000 6.547555 8.833674 7.361765 3.856175 7.203079 8.086804 8.248646 9.252268 9.336632 10.073476 1.554730 5.162197 2.550766 2.526560 2.522596 0.000000 2.396218 4.936378 4.756539 4.582750 3.711407 4.746729 4.471793 6.165813 5.946530 6.628265 3.903851 1.411881 2.471760 4.749954 4.330285 4.894844 0.000000 2.500897 4.453515 3.114026 4.649651 3.031900 3.710455 4.375748 4.999665 5.469259 5.903398 3.890226 1.415037 2.481560 4.413079 5.054691 4.405402 2.449771 0.000000 3.702166 6.180366 5.647154 3.552982 4.905537 5.897902 5.759155 7.314455 7.181506 7.889422 2.604016 2.443047 1.420560 3.578646 2.921880 3.736689 1.411438 2.824428 0.000000 3.763626 5.805539 4.367345 3.645070 4.410517 5.105794 5.676250 6.367756 6.785959 7.290836 2.576572 2.435344 1.423049 3.124380 3.902435 3.062599 2.809008 1.410615 2.425990 0.000000 2.138024 3.394382 2.531997 7.281449 1.105745 2.180880 2.196699 2.944677 2.904093 3.508020 6.331760 2.588683 4.895658 7.042626 7.351296 6.578892 3.855132 2.659622 4.830625 3.940553 0.000000 2.546181 2.807133 4.185043 8.817207 2.155937 2.839903 1.106742 3.357969 2.179293 2.790210 8.218298 3.891104 6.682282 8.978104 8.839438 8.826309 4.580902 4.887407 5.960685 6.190170 3.084900 0.000000 2.687271 4.070983 4.559983 8.587388 2.161483 3.501474 1.105108 3.982020 2.202413 3.511281 7.494319 3.586630 6.035611 8.481046 8.106439 7.855771 4.224952 4.427984 5.429948 5.575903 2.477194 1.782443 0.000000 4.267162 3.349231 2.593407 9.351700 2.889698 2.149102 3.412555 1.106936 2.827876 2.187646 8.770247 5.070978 7.392319 9.190528 9.943058 8.954396 6.428623 4.932989 7.451356 6.214192 2.823287 4.065841 4.250863 0.000000 4.593328 2.562261 2.769044 9.704042 3.510796 2.152884 3.958499 1.107083 3.506258 2.198242 9.548853 5.608597 8.121404 9.799122 10.667575 9.972367 6.897139 5.678739 8.030640 7.020532 3.929556 4.151851 5.012735 1.786185 0.000000 4.590047 4.475205 5.330532 10.800059 3.507252 3.998262 2.179418 3.502614 1.105933 2.193362 9.846326 5.754620 8.368248 10.717143 10.572802 10.126217 6.599623 6.403312 7.859832 7.687459 3.889411 2.507271 2.526686 3.834862 4.359926 0.000000 4.210742 4.367676 4.363124 10.003880 2.836615 3.357585 2.189580 2.805028 1.109804 2.184951 8.918866 5.115424 7.507011 9.744839 9.830069 9.015106 6.180256 5.397246 7.285498 6.629416 2.743205 3.099456 2.536691 2.643410 3.833185 1.778866 0.000000 5.349466 4.033028 4.638758 11.264779 4.015166 3.515308 3.508041 2.181068 2.196415 1.106292 10.646636 6.523768 9.172243 11.221024 11.629639 10.916740 7.683323 6.826988 8.916235 8.190665 4.356288 3.803830 4.368065 2.499781 2.549449 2.541390 2.520392 0.000000 4.380483 2.776943 4.240512 10.454433 3.385889 2.854861 2.795868 2.174110 2.181375 1.106464 10.074476 5.724960 8.542633 10.614343 10.927168 10.584735 6.739661 6.319587 8.075342 7.727141 4.143498 2.589109 3.809243 3.092798 2.494680 2.519758 3.097348 1.784267 0.000000 2.160654 0.997332 2.674117 7.256670 2.465059 1.981878 3.180281 3.258597 4.132386 3.820569 7.406985 3.262080 5.914623 7.696011 8.203319 8.276330 4.135340 4.008572 5.387768 5.292469 3.437155 2.797070 3.991901 4.093060 3.525641 4.892168 4.828423 4.867335 3.525935 0.000000 3.740941 2.495809 0.991789 7.382718 3.270637 2.008882 4.536911 2.703111 4.865109 4.164975 7.541128 4.217146 6.239658 7.529317 8.756250 8.073850 5.513828 3.927222 6.380177 5.087842 3.497468 4.789964 5.398232 2.924961 2.582673 5.911573 5.044774 4.857778 4.437775 2.909914 0.000000 7.543860 9.461654 8.118234 2.045793 8.473187 9.036664 9.694160 10.374225 10.907626 11.376702 2.200532 6.163385 3.485182 1.103875 2.703006 2.800642 5.743322 5.487202 4.486111 4.158581 8.095386 10.050623 9.503660 10.244215 10.879291 11.769728 10.777837 12.300416 11.714364 8.790120 8.584276 0.000000 6.378544 8.072895 6.505791 2.130623 7.134366 7.545794 8.475866 8.815056 9.574750 9.920608 2.202926 5.054307 2.798985 1.111641 3.493214 2.709801 5.025176 4.117894 4.048609 2.861794 6.707517 8.900573 8.418904 8.631241 9.272860 10.511584 9.409273 10.797738 10.314173 7.511312 6.940282 1.799514 0.000000 6.440485 9.006387 8.239810 4.010575 7.485240 8.591611 8.213873 9.919698 9.561019 10.456015 2.208603 5.157778 2.821001 3.509019 1.105409 2.838699 4.169260 5.164400 2.857471 4.158062 7.180974 8.523152 7.652098 9.894275 10.699910 10.156483 9.489106 11.425180 10.740536 8.238872 8.995797 3.756432 4.370022 0.000000 7.640760 10.018417 9.010751 3.454025 8.674146 9.600995 9.592702 10.954152 10.907997 11.672434 2.184132 6.269837 3.523152 2.796675 1.105573 2.690719 5.429752 5.988139 4.020140 4.736504 8.318026 9.921320 9.138886 10.873395 11.641833 11.598587 10.795276 12.632216 11.982134 9.259443 9.664322 2.517573 3.763594 1.785761 0.000000 6.538939 8.830316 8.148606 2.643422 7.757365 8.627605 8.647132 10.073514 10.065436 10.748487 2.204142 5.256670 2.893170 2.726621 1.104355 3.495459 4.231641 5.273089 2.889388 4.259139 7.611644 8.809104 8.274237 10.159635 10.710338 10.735727 10.122283 11.771994 10.918029 7.987585 8.757020 2.944086 3.787109 1.800069 1.780732 0.000000 6.479258 8.926508 7.567718 4.704475 7.075520 8.126574 7.957093 9.232839 9.025666 9.909473 2.199088 5.156983 2.828320 3.500952 2.771955 1.104798 4.827867 4.557975 3.755298 3.388650 6.413944 8.574954 7.434763 8.919527 10.044594 9.733861 8.665173 10.733748 10.446499 8.382263 8.367696 3.801811 3.746219 2.637301 3.019845 3.822918 0.000000 7.625670 9.881394 8.371287 4.138874 8.302250 9.152648 9.354609 10.317801 10.438751 11.167523 2.200013 6.228850 3.514346 2.754984 2.755349 1.106625 5.890715 5.463582 4.646214 4.088162 7.673803 9.923456 8.950912 9.999479 11.013010 11.226481 10.099838 12.002553 11.681423 9.310496 9.041819 2.572678 3.019795 3.195856 2.456574 3.734820 1.790701 0.000000 6.406092 8.500688 6.799115 4.169210 6.879966 7.642495 8.021903 8.716736 8.986809 9.634022 2.223181 5.072204 2.805626 2.803537 3.507586 1.104798 5.110309 4.064399 4.151090 2.766680 6.161619 8.679415 7.723056 8.325849 9.399598 9.841474 8.590363 10.418800 10.217573 8.044472 7.481234 3.204954 2.523914 3.856433 3.725896 4.378973 1.784162 1.786099 0.000000 2.578391 4.985363 5.305233 5.329472 3.962130 5.026539 4.398036 6.409920 5.937030 6.661072 4.791111 2.165287 3.466624 5.650890 4.952723 5.830125 1.094605 3.434172 2.188799 3.903499 4.328905 4.283178 4.100724 6.814085 7.137502 6.444555 6.324419 7.738498 6.625030 4.124267 6.024153 6.596837 6.021272 4.670321 6.055180 4.715531 5.679148 6.789130 6.134210 0.000000 2.764122 4.097283 2.290719 5.386744 2.794449 3.138448 4.267652 4.273643 5.109807 5.354123 4.759412 2.177921 3.470624 5.113370 6.036037 5.096345 3.438332 1.093546 3.916218 2.184189 2.290760 4.875924 4.515643 4.081219 4.893303 6.134057 4.954522 6.193479 5.871527 3.884189 3.107955 6.168805 4.611190 6.185696 6.913201 6.285188 5.287393 6.123914 4.549538 4.331993 0.000000 4.554349 7.026420 6.683716 3.677976 5.828454 6.859149 6.533652 8.284887 8.002193 8.768930 2.823167 3.423932 2.183200 3.829920 2.523417 4.042447 2.158580 3.917908 1.093726 3.426735 5.816708 6.639237 6.117360 8.470520 9.003040 8.593833 8.153197 9.811578 8.887658 6.174128 7.393822 4.555408 4.541814 2.323583 3.606467 2.279074 3.999234 4.788164 4.690617 2.499679 5.009425 0.000000 4.648506 6.429713 4.660712 3.823470 5.077476 5.610339 6.411069 6.745681 7.367260 7.792633 2.774429 3.418407 2.185938 3.024229 4.282414 2.852976 3.905288 2.154449 3.427766 1.096573 4.464312 7.012423 6.358614 6.445414 7.339307 8.319864 7.090330 8.611605 8.320471 6.025369 5.301525 3.949396 2.422138 4.665021 4.921164 4.764067 3.368289 3.766940 2.203065 4.999669 2.486907 4.347408 0.000000 5.391056 7.034943 6.135178 0.992587 6.527776 6.920143 7.759088 8.387717 9.068115 9.359526 2.686675 4.197095 2.556948 2.007300 3.335289 4.087521 3.798434 3.894313 2.974649 3.102648 6.473301 7.893102 7.760556 8.511950 8.796063 9.924772 9.183384 10.362833 9.502469 6.270457 6.515223 2.872797 2.417794 4.154180 4.010957 2.925021 4.827755 4.600419 4.299923 4.545793 4.640181 3.277727 3.471771 0.000000 C16H24O4 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 0 256.16879999999986 AuxInfo=1/0/N:15,16,9,10,7,19,20,17,18,8,14,13,12,5,11,6,4,2,3,1/E:(1,2)(6,7)(8,9)(18,19)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:44OOOOCCCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s5;s6;s7;s8s9;;s1;s11;s4s11;s11;s11;s12;s12;s13s17;s13s18;s5;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8655889 0.1345095 0.1305283 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= 14196 NPrTT= 71368 LenC2= 12079 LenP2D= 38147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.90D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -923.377472880949 -923.484056230851 -0.106583349901 -923.780450642755 -0.296394411905 -923.794943305821 -0.014492663066 -923.803975796974 -0.009032491153 -923.805773408070 -0.001797611096 -923.805820830813 -0.000047422743 -923.805825805998 -0.000004975185 -923.806016752807 -0.000190946809 -923.806017118427 -0.000000365620 -923.806017236810 -0.000000118383 -923.806017533987 -0.000000297176 -923.806017543798 -0.000000009812 -923.806017544122 -0.000000000324 -923.806017544172 -0.000000000050 -923.806017544160 0.000000000012 -923.806017544 16 9.191927471776e+02 -5.377329328425e+03 1.923630927841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410994. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.18D+02 1.04D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 8.13D+01 1.71D+00. 132 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.65D-01 3.33D-02. 132 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 6.78D-05 5.58D-04. 69 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 8.02D-09 4.75D-06. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 4.08D-13 4.28D-08. 1 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 4.16D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 601 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.375 0.990 153.955 -4.578 14.150 152.798 376.805 3.747 261.043 -17.344 49.363 290.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3772.100S 2017-10-16T07:59:02.000+02:00 -18.79208 -18.76857 -18.76729 -18.74708 -10.00942 -9.96547 -9.96265 -9.93461 -9.91849 -9.91048 -9.90596 -9.90494 -9.90386 -9.90260 -9.90139 -9.90124 -9.90085 -9.89748 -9.88589 -9.87805 -0.98001 -0.95383 -0.91530 -0.90769 -0.78142 -0.75686 -0.73332 -0.69122 -0.67733 -0.67089 -0.64940 -0.61649 -0.60363 -0.57700 -0.56444 -0.54806 -0.53842 -0.50951 -0.49704 -0.48578 -0.47771 -0.45744 -0.43927 -0.43040 -0.41554 -0.40611 -0.39929 -0.39732 -0.39340 -0.37912 -0.37559 -0.37122 -0.36347 -0.35686 -0.35369 -0.34756 -0.34352 -0.33874 -0.32900 -0.32191 -0.31552 -0.31201 -0.30792 -0.29441 -0.29410 -0.28883 -0.28836 -0.28325 -0.27630 -0.26220 -0.25539 -0.24922 -0.22957 -0.22692 -0.20882 -0.19502 -0.03985 -0.03066 0.03277 0.04944 0.05605 0.06622 0.08099 0.09070 0.10145 0.10274 0.10975 0.11200 0.11500 0.12049 0.12151 0.12673 0.13253 0.13356 0.13972 0.14260 0.14732 0.15438 0.15676 0.15810 0.16324 0.16820 0.17034 0.17226 0.18242 0.18489 0.18961 0.19721 0.20184 0.20515 0.20844 0.21219 0.21663 0.22155 0.22264 0.23123 0.23716 0.23942 0.24936 0.25767 0.26934 0.28096 0.28521 0.29451 0.29923 0.30625 0.30791 0.31251 0.32162 0.32773 0.33580 0.33995 0.34255 0.35283 0.36039 0.36919 0.37494 0.38320 0.38888 0.39475 0.40024 0.40355 0.40570 0.41004 0.41077 0.42006 0.42058 0.43286 0.44038 0.44604 0.45082 0.45569 0.46448 0.47145 0.48046 0.49996 0.50725 0.51019 0.51786 0.53598 0.54790 0.55893 0.60219 0.61083 0.62591 0.63393 0.64736 0.64999 0.65911 0.68017 0.69391 0.71103 0.71983 0.74393 0.75279 0.77075 0.79728 0.81475 0.83520 0.85952 0.87463 0.88433 0.89481 0.90012 0.91530 0.92980 0.93356 0.94413 0.95727 0.96727 0.97154 0.97582 0.99283 1.00407 1.02922 1.03935 1.04649 1.05773 1.06351 1.07578 1.08449 1.09718 1.10923 1.11785 1.12360 1.13019 1.14579 1.15854 1.16022 1.17496 1.18333 1.19068 1.21541 1.22761 1.25366 1.26902 1.28395 1.32935 1.36999 1.38796 1.42348 1.44135 1.46270 1.51948 1.69658 1.74945 1.76070 1.87343 22.32001 22.42618 22.52101 22.56740 22.57851 22.58329 22.58807 22.61387 22.63514 22.64068 22.66116 22.66694 22.67490 22.71753 22.73633 22.79578 41.51270 41.53997 41.55273 41.59568 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.332880 -0.438171 -0.465326 -0.438098 -0.122695 0.169479 -0.415225 -0.439610 -0.399716 -0.385357 0.123677 0.350439 0.435098 -0.347463 -0.748665 -0.718423 -0.432313 -0.384652 -0.392182 -0.384433 0.245013 0.219468 0.216654 0.218051 0.217222 0.214501 0.193559 0.202337 0.222367 0.371159 0.352813 0.209565 0.186129 0.214702 0.213313 0.237944 0.228776 0.210726 0.213591 0.250093 0.299592 0.255466 0.226299 0.347176 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 O O O O C C C C C C C C C C C C C C C C -0.332880 -0.067012 -0.112513 -0.090922 0.122318 0.169479 0.020897 -0.004337 0.008344 0.039347 0.123677 0.350439 0.435098 0.048231 -0.082706 -0.065330 -0.182221 -0.085061 -0.136716 -0.158134 0.00000 9.39570253e-01 -4.62771724e-01 9.88094786e-01 2.58374694e+02 9.90172498e-01 1.53954674e+02 -4.57836151e+00 1.41495410e+01 1.52797789e+02 -7.6365 -0.0007 -0.0001 0.0002 3.6490 17.4403 23.5474 35.8295 55.3932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9021 34.1283 55.3827 63.2723 75.6042 102.2723 127.1926 161.4133 181.1530 193.7399 209.8892 223.2978 238.6971 256.3712 280.2685 296.1314 302.2437 314.7175 333.7071 343.3114 355.5941 365.8102 395.7110 402.2060 415.1148 441.3866 449.9575 473.0115 479.2086 500.7855 516.8112 545.3359 567.0772 578.8137 607.6705 635.8413 664.3006 730.7449 740.9109 779.5333 817.8364 834.6641 841.7258 848.4846 852.8989 871.1855 891.0537 917.8627 923.8152 937.3835 953.4355 958.9103 965.7660 968.7583 971.8460 987.3681 1004.9509 1019.5244 1020.3623 1043.8479 1073.9436 1098.3800 1104.7285 1116.9886 1135.6011 1151.7767 1152.3620 1171.6526 1180.8976 1184.1180 1206.0179 1216.8315 1239.3663 1253.1913 1279.2956 1282.0457 1294.6062 1308.4638 1316.6567 1323.0222 1335.2401 1337.2260 1345.2924 1356.4432 1361.8633 1368.5401 1376.2898 1389.3135 1398.2690 1410.8763 1450.8945 1461.1141 1462.5508 1466.5510 1470.4346 1474.2173 1475.5524 1482.7483 1493.0500 1496.5275 1578.6445 1613.4726 2950.8981 2972.6453 2975.8150 2980.2814 2989.3530 2997.4551 3000.7587 3026.2957 3042.7130 3047.1781 3062.1262 3063.4390 3066.9217 3069.3937 3074.8394 3080.4050 3085.4093 3124.9893 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