Gaussian 09 GINC-KIMIK2029 CBGUSER 000187109 EM64L-G09RevD.01 12-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 284.1788999999998 0 1 AuxInfo=1/0/N:13,22,11,9,20,19,7,18,17,8,12,10,6,16,15,21,14,2,5,3,4,1/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:46OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s9;s2s8;s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12772.inp" -scrdir="/scratch/" chk=000187109.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 000187109 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 22 22 22 10 14 12 39 14 21 22 21 7 8 10 23 9 24 25 12 26 27 11 28 29 30 31 13 32 33 34 35 36 37 38 15 16 17 18 21 19 40 20 41 20 42 43 44 45 46 1.4687 1.3716 1.4451 0.9738 1.2075 1.3774 1.4532 1.2067 1.5397 1.5358 1.537 1.1239 1.5332 1.1155 1.1042 1.5281 1.1104 1.1108 1.5357 1.1066 1.1075 1.1037 1.1009 1.5269 1.1067 1.1097 1.1037 1.1036 1.0956 1.0962 1.0957 1.4932 1.4029 1.4022 1.4013 1.4946 1.3976 1.0931 1.3981 1.0919 1.3985 1.0907 1.0908 1.0957 1.0942 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 21 7 7 7 8 8 10 6 6 6 9 9 24 6 6 6 12 12 26 7 7 7 11 11 28 1 1 1 6 6 30 9 9 9 13 13 32 2 2 2 8 8 34 11 11 11 36 36 37 1 1 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5 4 4 4 44 44 45 1 2 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 14 39 22 8 10 23 10 23 23 9 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 6 30 31 30 31 31 13 32 33 32 33 33 8 34 35 34 35 35 36 37 38 37 38 38 3 15 15 16 17 17 18 21 21 19 40 40 20 41 41 20 42 42 19 43 43 5 16 16 44 45 46 45 46 46 117.5622 110.2365 116.6297 113.86 110.3487 107.6092 109.8971 107.6379 107.2131 112.6192 108.2513 110.699 109.129 110.0362 105.8522 114.0494 109.6585 110.5769 108.9285 108.7642 104.4077 111.1125 110.3087 109.9663 109.924 109.5194 105.8751 103.4026 108.4885 107.0008 113.4054 114.2495 109.7645 111.6832 110.0271 109.626 109.778 109.761 105.7958 103.8736 109.1243 108.3418 112.4003 112.7642 110.0427 111.7225 111.5228 111.1305 107.4141 107.5068 107.3165 122.4785 109.0269 128.4565 122.5715 117.5416 119.8869 120.0643 122.1796 117.7561 119.8985 119.7415 120.3586 119.8027 120.0149 120.1817 120.1464 119.7975 120.0561 120.1964 119.7673 120.0362 122.2491 108.5704 129.1231 102.3817 109.2836 109.891 112.0861 111.9934 110.8605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 39 39 39 22 22 21 21 21 8 8 8 10 10 10 23 23 23 7 7 7 10 10 10 23 23 23 7 7 7 8 8 8 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 9 9 9 32 32 32 33 33 33 1 1 3 3 14 14 17 17 14 14 16 16 15 15 21 21 15 15 18 18 15 15 40 40 16 16 41 41 17 17 42 42 1 1 1 1 1 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 14 14 12 12 12 21 21 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 6 30 31 3 15 8 34 35 5 16 44 45 46 9 24 25 9 24 25 9 24 25 12 26 27 12 26 27 12 26 27 1 30 31 1 30 31 1 30 31 11 28 29 11 28 29 11 28 29 2 34 35 2 34 35 2 34 35 13 32 33 13 32 33 13 32 33 36 37 38 36 37 38 36 37 38 16 17 16 17 18 21 18 21 19 40 19 40 20 41 20 41 4 5 4 5 20 42 20 42 19 43 19 43 18 43 18 43 -168.215 -47.5343 70.8305 4.001 -178.0697 -173.3915 -53.3187 66.4905 2.6627 -179.8612 -175.6488 65.3622 -56.4938 -62.4536 176.802 61.2024 173.4251 52.6807 -62.9189 56.7549 -63.9895 -179.5891 -57.4307 65.0238 179.6274 66.9337 -170.6118 -56.0083 -176.6229 -54.1684 60.4352 -69.5085 173.2101 46.4037 164.1177 46.8363 -79.9701 47.4077 -69.8737 163.32 -172.8306 65.0015 -51.4077 -52.5904 -174.7583 68.8325 63.1464 -59.0215 -175.4307 -172.5066 69.6661 -55.4311 64.6401 -53.1871 -178.2844 -48.5831 -166.4104 68.4924 -179.7931 -57.6178 58.3318 -57.4021 64.7732 -179.2772 58.5228 -179.3019 -63.3523 60.0022 -60.2241 -179.9228 -62.316 177.4577 57.759 -178.2004 61.5732 -58.1255 47.1122 -132.8376 -135.1186 44.9316 -179.1622 0.7897 0.7864 -179.2617 179.3667 -1.0594 -0.5845 178.9894 -0.3855 179.3166 179.6605 -0.6375 65.823 -116.9287 -114.224 63.0244 -0.0169 179.958 -179.5881 0.3868 -0.2177 179.8662 -179.9192 0.1647 0.4198 -179.6644 -179.5551 0.3608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14107 LenP2D= 43573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.06D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00272 0.00291 0.00299 0.00328 0.00359 0.00411 0.00538 0.00719 0.00988 0.01043 0.01373 0.01742 0.01766 0.02080 0.02093 0.02093 0.02105 0.02111 0.02119 0.02663 0.02771 0.03193 0.03302 0.03320 0.03484 0.03498 0.04232 0.04663 0.04736 0.04760 0.04800 0.04843 0.05181 0.05416 0.05490 0.05523 0.05560 0.05643 0.05935 0.06351 0.08305 0.08392 0.08636 0.08892 0.10160 0.10617 0.10967 0.11280 0.11541 0.12185 0.12244 0.12441 0.12460 0.13446 0.14713 0.15803 0.15962 0.15981 0.15998 0.15999 0.16000 0.16001 0.16011 0.16052 0.16180 0.16492 0.16921 0.18391 0.21644 0.21925 0.21989 0.21997 0.22027 0.22494 0.22765 0.23632 0.24383 0.24470 0.24698 0.24938 0.25362 0.25681 0.26838 0.27492 0.28816 0.28907 0.28953 0.29391 0.29502 0.30154 0.30822 0.31446 0.32177 0.32527 0.32587 0.32720 0.32855 0.32977 0.33013 0.33034 0.33163 0.33252 0.33284 0.33345 0.33425 0.33592 0.34123 0.34162 0.34176 0.34225 0.34282 0.34453 0.34595 0.34654 0.34723 0.34822 0.36200 0.38048 0.40293 0.41432 0.42102 0.45618 0.45709 0.45861 0.46774 0.49631 0.50752 0.52784 0.61052 0.90370 1.00706 RFO step: Lambda=-2.24640580D-07. 1 2 3 0.00258102 0.00000302 0.00000000 0.00000246 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.82092 2.63265 2.78606 1.87144 2.36995 2.63708 2.80028 2.37051 2.93402 2.93816 2.90551 2.09782 2.91922 2.09229 2.10127 2.89910 2.08780 2.09261 2.92199 2.09603 2.09796 2.08931 2.09162 2.91740 2.09761 2.09534 2.09910 2.10029 2.09119 2.09068 2.08904 2.83275 2.69037 2.67640 2.67720 2.83083 2.66601 2.06849 2.66581 2.06861 2.67193 2.06927 2.06927 2.07672 2.08371 2.08435 2.03205 1.91155 2.01650 1.99675 1.94378 1.87445 1.92340 1.85935 1.85815 2.00146 1.88397 1.91312 1.89581 1.90552 1.85850 2.01576 1.91019 1.91119 1.87929 1.88371 1.85700 1.96337 1.92761 1.90660 1.90233 1.90470 1.85603 1.87282 1.89383 1.87652 1.95635 1.96883 1.89250 1.97134 1.90479 1.90427 1.91037 1.91452 1.85489 1.84573 1.92832 1.92766 1.93123 1.93714 1.89395 1.93883 1.93585 1.94573 1.87804 1.88200 1.88061 2.15714 1.94034 2.18218 2.16074 2.03612 2.08474 2.08552 2.16385 2.03194 2.10569 2.06813 2.10925 2.10524 2.06893 2.10890 2.09186 2.09225 2.09899 2.09161 2.09227 2.09921 2.14775 1.94452 2.18707 1.82713 1.92247 1.92287 1.94342 1.94079 1.90624 -2.94177 -0.82449 1.21902 0.08100 3.13632 3.12801 -1.06476 1.03086 0.04121 3.09309 -3.08178 1.11040 -0.99368 -1.00827 -3.12376 1.14190 3.07952 0.96404 -1.05349 1.05141 -1.06407 -3.08160 -1.04737 1.07625 3.10561 1.15864 -3.00093 -0.97158 -3.11562 -0.99201 1.03735 -1.10335 3.10235 0.96013 2.94440 0.86691 -1.27530 0.93472 -1.14277 2.99820 -3.03885 1.11455 -0.92096 -0.92987 -3.05965 1.18802 1.09009 -1.03969 -3.07520 3.11649 1.02799 -1.07577 0.97637 -1.11214 3.06729 -1.02185 -3.11036 1.06908 3.14003 -1.01400 1.00593 -0.99912 1.13004 -3.13322 1.02104 -3.13298 -1.11305 1.04411 -1.04381 -3.13955 -1.08192 3.11335 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0.00000 -0.00001 0.00000 -0.00006 0.00005 0.00001 0.00001 -0.00004 -0.00012 0.00015 -0.00014 0.00014 0.00001 0.00003 -0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00005 0.00009 -0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00011 -0.00026 0.00013 -0.00008 -0.00001 -0.00001 0.00002 0.00007 0.00001 -0.00210 -0.00240 -0.00238 0.00015 0.00008 0.00159 0.00154 0.00168 -0.00034 -0.00061 0.00006 0.00009 0.00009 -0.00099 -0.00092 -0.00083 -0.00091 -0.00084 -0.00075 -0.00098 -0.00090 -0.00081 0.00337 0.00335 0.00326 0.00325 0.00323 0.00314 0.00331 0.00329 0.00320 0.00059 0.00095 0.00082 0.00073 0.00109 0.00096 0.00068 0.00104 0.00092 -0.00017 -0.00008 -0.00022 -0.00019 -0.00010 -0.00024 -0.00024 -0.00015 -0.00029 0.00115 0.00105 0.00116 0.00139 0.00129 0.00140 0.00132 0.00121 0.00133 -0.00006 -0.00012 -0.00008 -0.00011 -0.00016 -0.00012 -0.00004 -0.00009 -0.00005 -0.00016 -0.00021 -0.00019 -0.00008 -0.00013 -0.00011 -0.00016 -0.00021 -0.00019 0.00089 0.00057 0.00081 0.00049 -0.00018 0.00004 0.00015 0.00037 0.00011 0.00029 -0.00019 0.00000 -0.00006 0.00016 -0.00026 -0.00003 -0.00078 -0.00106 -0.00057 -0.00085 0.00013 0.00000 -0.00006 -0.00019 0.00000 0.00009 -0.00023 -0.00013 -0.00003 -0.00013 0.00010 0.00001 0.00028 0.00009 -0.00008 -0.00007 -0.00002 0.00036 0.00010 -0.00025 0.00004 0.00003 -0.00007 -0.00002 0.00006 -0.00005 0.00000 -0.00005 -0.00004 0.00001 0.00004 -0.00004 -0.00001 0.00005 -0.00008 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00009 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00008 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00024 0.00014 -0.00015 -0.00018 -0.00007 0.00024 -0.00001 0.00017 -0.00014 0.00025 -0.00004 -0.00004 -0.00017 0.00010 -0.00013 -0.00026 -0.00014 0.00025 0.00029 -0.00005 -0.00008 -0.00011 0.00009 0.00009 -0.00008 0.00000 0.00002 -0.00023 -0.00022 0.00017 -0.00004 0.00033 -0.00002 0.00006 -0.00005 -0.00003 0.00000 0.00002 -0.00001 0.00008 0.00012 0.00005 -0.00016 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0.00002 0.00026 -0.00002 0.00022 0.00001 0.00001 0.00006 0.00006 -0.00001 -0.00008 -0.00023 -0.00029 -0.00032 -0.00052 -0.00009 -0.00030 -0.00007 -0.00017 -0.00008 -0.00017 0.00000 -0.00002 0.00007 0.00005 0.00005 0.00006 0.00014 0.00015 2.82119 2.63274 2.78598 1.87137 2.36993 2.63745 2.80038 2.37027 2.93406 2.93819 2.90544 2.09780 2.91928 2.09224 2.10126 2.89906 2.08776 2.09263 2.92203 2.09599 2.09795 2.08935 2.09154 2.91740 2.09762 2.09534 2.09909 2.10028 2.09120 2.09067 2.08905 2.83266 2.69039 2.67636 2.67719 2.83082 2.66603 2.06851 2.66589 2.06859 2.67191 2.06927 2.06927 2.07671 2.08373 2.08435 2.03181 1.91169 2.01635 1.99658 1.94371 1.87469 1.92339 1.85952 1.85800 2.00171 1.88393 1.91307 1.89564 1.90562 1.85836 2.01550 1.91005 1.91144 1.87958 1.88366 1.85692 1.96326 1.92769 1.90668 1.90225 1.90470 1.85606 1.87260 1.89361 1.87669 1.95631 1.96915 1.89248 1.97140 1.90474 1.90424 1.91036 1.91455 1.85488 1.84581 1.92844 1.92771 1.93107 1.93700 1.89400 1.93883 1.93587 1.94574 1.87806 1.88198 1.88058 2.15702 1.94029 2.18234 2.16051 2.03636 2.08473 2.08557 2.16384 2.03188 2.10569 2.06809 2.10929 2.10517 2.06909 2.10880 2.09187 2.09225 2.09897 2.09162 2.09225 2.09922 2.14775 1.94427 2.18730 1.82711 1.92247 1.92284 1.94345 1.94082 1.90622 -2.94382 -0.82685 1.21661 0.08048 3.13581 3.12998 -1.06287 1.03293 0.04073 3.09242 -3.08161 1.11054 -0.99350 -1.01036 -3.12577 1.14009 3.07764 0.96223 -1.05509 1.04960 -1.06581 -3.08314 -1.04377 1.07993 3.10926 1.16200 -2.99749 -0.96816 -3.11234 -0.98864 1.04068 -1.10241 3.10372 0.96132 2.94563 0.86858 -1.27383 0.93583 -1.14122 2.99956 -3.03893 1.11460 -0.92104 -0.92996 -3.05962 1.18793 1.08981 -1.03985 -3.07548 3.11811 1.02950 -1.07412 0.97813 -1.11048 3.06908 -1.02012 -3.10873 1.07084 3.14003 -1.01399 1.00588 -0.99914 1.13002 -3.13329 1.02101 -3.13301 -1.11314 1.04390 -1.04405 -3.13978 -1.08210 3.11313 1.01741 -3.11092 1.08432 -1.01141 0.69652 -2.38397 -2.53284 0.66985 -3.01614 0.19392 0.06275 -3.01037 3.04376 -0.08213 -0.03952 3.11778 -0.03869 3.11924 3.03951 -0.08574 0.68831 -2.54563 -2.38674 0.66250 -0.00862 -3.13597 3.11690 -0.01045 -0.00947 -3.13648 3.11541 -0.01160 0.03325 -3.12299 -3.12264 0.00431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000021 0.009779 0.002581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.765901e-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 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 22 22 22 10 14 12 39 14 21 22 21 7 8 10 23 9 24 25 12 26 27 11 28 29 30 31 13 32 33 34 35 36 37 38 15 16 17 18 21 19 40 20 41 20 42 43 44 45 46 1.4928 1.3931 1.4743 0.9903 1.2541 1.3955 1.4818 1.2544 1.5526 1.5548 1.5375 1.1101 1.5448 1.1072 1.1119 1.5341 1.1048 1.1074 1.5462 1.1092 1.1102 1.1056 1.1068 1.5438 1.11 1.1088 1.1108 1.1114 1.1066 1.1063 1.1055 1.499 1.4237 1.4163 1.4167 1.498 1.4108 1.0946 1.4107 1.0947 1.4139 1.095 1.095 1.099 1.1027 1.103 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 21 7 7 7 8 8 10 6 6 6 9 9 24 6 6 6 12 12 26 7 7 7 11 11 28 1 1 1 6 6 30 9 9 9 13 13 32 2 2 2 8 8 34 11 11 11 36 36 37 1 1 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5 4 4 4 44 44 45 1 2 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 14 39 22 8 10 23 10 23 23 9 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 6 30 31 30 31 31 13 32 33 32 33 33 8 34 35 34 35 35 36 37 38 37 38 38 3 15 15 16 17 17 18 21 21 19 40 40 20 41 41 20 42 42 19 43 43 5 16 16 44 45 46 45 46 46 116.4277 109.5236 115.537 114.4055 111.3702 107.3981 110.2025 106.5328 106.4641 114.675 107.9436 109.6135 108.6219 109.1783 106.4839 115.4943 109.4459 109.503 107.6757 107.9287 106.3982 112.4928 110.4438 109.2398 108.9955 109.131 106.3428 107.3049 108.5083 107.5168 112.0908 112.8054 108.4322 112.9496 109.1367 109.1065 109.4559 109.6941 106.2774 105.7524 110.4846 110.4469 110.6511 110.9902 108.5151 111.0868 110.9161 111.4823 107.6038 107.8307 107.751 123.595 111.1732 125.0294 123.8011 116.6609 119.4469 119.4914 123.9796 116.4215 120.6474 118.4951 120.8512 120.6211 118.5409 120.8311 119.8548 119.8771 120.263 119.8406 119.8785 120.2756 123.0568 111.413 125.3096 104.6866 110.1493 110.1726 111.3498 111.199 109.2192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 39 39 39 22 22 21 21 21 8 8 8 10 10 10 23 23 23 7 7 7 10 10 10 23 23 23 7 7 7 8 8 8 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 9 9 9 32 32 32 33 33 33 1 1 3 3 14 14 17 17 14 14 16 16 15 15 21 21 15 15 18 18 15 15 40 40 16 16 41 41 17 17 42 1 1 1 1 1 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 14 14 12 12 12 21 21 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 6 30 31 3 15 8 34 35 5 16 44 45 46 9 24 25 9 24 25 9 24 25 12 26 27 12 26 27 12 26 27 1 30 31 1 30 31 1 30 31 11 28 29 11 28 29 11 28 29 2 34 35 2 34 35 2 34 35 13 32 33 13 32 33 13 32 33 36 37 38 36 37 38 36 37 38 16 17 16 17 18 21 18 21 19 40 19 40 20 41 20 41 4 5 4 5 20 42 20 42 19 43 19 43 18 43 18 -168.5509 -47.2397 69.8444 4.6408 179.6979 179.2216 -61.0063 59.0642 2.3614 177.221 -176.5732 63.621 -56.9338 -57.7699 -178.9782 65.4259 176.4435 55.2352 -60.3607 60.2413 -60.967 -176.5629 -60.0097 61.6645 177.9381 66.385 -171.9408 -55.6672 -178.5121 -56.8378 59.4357 -63.2173 177.7513 55.0114 168.7018 49.6705 -73.0695 53.5555 -65.4759 171.7842 -174.1134 63.8592 -52.7669 -53.2777 -175.3051 68.0688 62.4577 -59.5697 -176.1958 178.562 58.8993 -61.6369 55.9419 -63.7208 175.743 -58.5477 -178.2103 61.2535 179.9102 -58.0979 57.6353 -57.2455 64.7464 -179.5203 58.5016 -179.5065 -63.7733 59.8228 -59.8058 -179.883 -61.9896 178.3818 58.3046 -178.2321 62.1393 -57.9379 39.8688 -136.6329 -145.1595 38.3388 -172.8135 11.0962 3.5961 -172.4941 174.3943 -4.7064 -2.2676 178.6318 -2.2159 178.724 174.1642 -4.8959 39.4556 -145.8243 -136.7445 37.9756 -0.4897 -179.6682 178.5896 -0.5888 -0.5425 -179.706 178.4959 -0.6676 1.9026 -178.9373 -178.9222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 284.1788999999998 AuxInfo=1/0/N:13,22,11,9,20,19,7,18,17,8,12,10,6,16,15,21,14,2,5,3,4,1/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:46OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s9;s2s8;s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.710521 0.000000 2.262305 6.602374 0.000000 3.153252 7.728759 3.811183 0.000000 3.293388 7.739681 4.964168 2.264376 0.000000 2.359231 3.753596 4.169223 4.768260 4.319176 0.000000 2.916001 4.427816 4.953505 4.270058 3.470618 1.539733 0.000000 3.722396 2.341483 5.115907 6.121075 5.791505 1.535802 2.577314 0.000000 4.229837 4.809058 6.374577 5.516096 4.210317 2.556825 1.533198 3.114995 0.000000 1.468725 4.289912 2.715628 4.009762 4.271406 1.536984 2.525657 2.515496 3.902306 0.000000 5.149788 6.025731 7.302783 5.605615 4.062618 3.909924 2.530854 4.565092 1.535687 5.044379 0.000000 4.482670 1.445131 5.581986 6.320139 6.327225 2.570334 3.090404 1.528109 3.729102 3.105933 4.913398 0.000000 6.504848 6.803000 8.707614 7.065211 5.340735 5.087862 3.892433 5.509587 2.534243 6.380185 1.526879 5.909125 0.000000 1.371609 6.673442 1.207483 3.106321 3.878148 3.650082 4.240774 4.871332 5.588469 2.429556 6.425927 5.516757 7.805994 0.000000 2.333772 8.001953 2.435257 3.004910 3.508855 4.653705 4.972031 6.033684 6.154641 3.715314 6.771264 6.788385 8.086694 1.493234 0.000000 2.873829 8.477742 3.587824 2.332921 2.442558 4.959357 4.843770 6.457186 5.893134 4.287385 6.199747 7.151857 7.487418 2.540331 1.402870 0.000000 3.481579 8.989217 3.023639 4.289062 4.747527 5.727439 6.224099 7.019415 7.334785 4.775981 8.014514 7.877625 9.257448 2.476375 1.402247 2.427917 0.000000 4.206982 9.815651 4.798963 3.355283 3.133831 6.210682 6.010332 7.727681 6.881650 5.648303 7.019747 8.489896 8.176898 3.816654 2.429227 1.401252 2.803634 0.000000 4.639329 10.257211 4.388365 4.914386 5.133272 6.836464 7.165840 8.200306 8.147435 6.023588 8.661361 9.105891 9.821041 3.769573 2.423503 2.797972 1.397605 2.424349 0.000000 4.928936 10.627139 5.117475 4.538586 4.471780 7.042064 7.072616 8.510357 7.945614 6.388035 8.217423 9.375223 9.327976 4.291212 2.798940 2.421900 2.423307 1.398104 1.398529 0.000000 2.810649 7.829689 4.033206 1.377446 1.206713 4.431354 3.912012 5.922742 4.954058 3.960792 5.047036 6.423300 6.406573 3.002806 2.536783 1.494614 3.814450 2.479530 4.291849 3.771829 0.000000 3.946327 7.443881 4.796373 1.453168 2.687690 4.930021 4.104689 6.115247 5.257634 4.393490 5.109690 6.024295 6.570825 4.212117 4.379668 3.694527 5.708206 4.642976 6.357291 5.909708 2.409031 0.000000 2.449869 4.500648 4.370254 5.153115 4.380371 1.123914 2.163564 2.160531 2.754316 2.155897 4.134647 3.510566 5.144003 3.706522 4.489410 4.830595 5.403074 5.951861 6.422957 6.658221 4.539449 5.532892 0.000000 2.492424 5.460421 4.621010 3.387258 2.363090 2.165878 1.115523 3.516845 2.171639 2.687290 2.709326 4.084223 4.146276 3.725288 4.186225 3.852957 5.481946 4.961615 6.306820 6.086578 2.855696 3.391392 2.498691 0.000000 3.422026 4.178947 5.163205 4.224937 3.842309 2.189029 1.104180 2.854964 2.174844 2.803912 2.803642 2.778694 4.211611 4.611165 5.456202 5.301571 6.776865 6.520906 7.763677 7.652484 4.204776 3.735646 3.095226 1.771023 0.000000 4.497069 2.608396 6.092685 6.851919 6.193086 2.176955 2.871381 1.110415 2.819139 3.475777 4.289518 2.160788 4.957534 5.731297 6.761980 7.079753 7.727922 8.267304 8.826236 9.064654 6.505450 6.792486 2.447740 3.873825 3.279354 0.000000 3.951459 2.470594 4.981439 6.667091 6.484153 2.189029 3.534233 1.110833 4.114077 2.736559 5.605491 2.158966 6.506748 4.912108 6.146588 6.786791 6.960298 8.053837 8.197994 8.681424 6.471904 6.829356 2.503550 4.342531 3.865262 1.755222 0.000000 4.916821 4.104399 6.927817 6.378169 5.260786 2.854425 2.180103 2.823450 1.106557 4.286249 2.177377 3.253811 2.764067 6.278874 7.010280 6.869126 8.171706 7.918160 9.068501 8.953470 5.940287 6.020354 3.176885 3.094717 2.512861 2.274189 3.841942 0.000000 4.278657 5.309064 6.484746 5.905717 4.373496 2.743321 2.176469 3.372855 1.107540 4.144550 2.172915 4.345611 2.767020 5.622550 6.057657 5.843505 7.103979 6.723571 7.841848 7.670042 5.123490 5.883854 2.470782 2.566420 3.091157 2.931284 4.186043 1.766803 0.000000 2.098399 4.246601 2.517779 4.836848 5.247350 2.219919 3.509700 2.711190 4.761321 1.103658 6.021897 3.351482 7.283633 2.621937 4.024258 4.883105 4.831303 6.210785 6.166602 6.753694 4.820564 5.337765 2.599410 3.748198 3.791846 3.716680 2.468154 5.011821 4.888407 0.000000 2.077205 4.288519 2.851694 3.650568 4.337689 2.228079 2.732508 2.982865 4.223770 1.100939 5.170658 3.022478 6.594508 2.761925 4.066656 4.509291 5.229062 5.907582 6.468910 6.753613 3.962401 3.787300 3.100855 2.887345 2.569733 3.997527 3.345344 4.560669 4.709333 1.803298 0.000000 5.446673 5.914588 7.447625 5.518796 4.312057 4.233533 2.760381 4.779091 2.178793 5.205829 1.106686 4.780105 2.167873 6.667001 7.108441 6.518350 8.428903 7.406573 9.129456 8.674403 5.219946 4.756966 4.711115 3.005911 2.576919 4.630588 5.874655 2.548247 3.092168 6.217619 5.098788 0.000000 4.882566 6.800262 7.042257 4.982728 3.188859 4.157038 2.761056 5.116835 2.175913 5.091447 1.109716 5.578010 2.169925 6.058526 6.178412 5.438247 7.403824 6.124615 7.918644 7.351395 4.283549 4.603915 4.261475 2.468744 3.150938 4.976901 6.097916 3.094019 2.528823 6.117842 5.237299 1.767718 0.000000 4.895080 2.086048 6.215034 6.297387 6.152156 2.939731 2.885117 2.199690 3.295499 3.669975 4.238375 1.103682 5.186393 6.016420 7.174562 7.332278 8.367416 8.630012 9.521159 9.636243 6.408459 5.781229 3.907079 3.919298 2.343758 2.488185 3.090572 2.726259 4.116088 4.165627 3.451167 3.944743 5.005788 0.000000 4.210022 2.076100 4.933785 5.848194 6.243909 2.836310 3.404336 2.204145 4.387305 2.789018 5.478353 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0.23922 0.51299 0.24437 0.4016 -1.5445 -1.6703 2.3101 -117.9353 -141.9008 -122.3866 -4.2965 18.2930 2.8732 9.4723 -14.4933 5.0210 -4.2965 18.2930 2.8732 150.7204 -13.3457 -37.1173 49.8737 -17.1087 -15.4178 13.8346 5.2560 -9.6526 38.8000 -6933.6308 -2961.7103 -976.1762 -76.0672 507.4122 -24.3623 7.1800 -60.1796 18.1739 -1732.0456 -1332.3870 -607.6414 -137.2303 101.5116 -32.3204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:13,22,11,9,20,19,7,18,17,8,12,10,6,16,15,21,14,2,5,3,4,1/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:46OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s9;s2s8;s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.896464 0.000000 2.333910 6.777983 0.000000 2.885130 7.587363 3.762936 0.000000 3.770356 8.538123 5.377520 2.330381 0.000000 2.440853 3.839698 4.248905 4.567291 5.069197 0.000000 2.958629 4.490850 5.058861 4.090463 4.227113 1.552618 0.000000 3.818597 2.399018 5.171960 5.912950 6.565853 1.554807 2.612080 0.000000 4.348243 4.767662 6.528357 5.398773 5.017138 2.607598 1.544787 3.149693 0.000000 1.492764 4.447891 2.768567 3.796122 4.893570 1.537529 2.552326 2.536243 3.954488 0.000000 5.258474 5.989507 7.479454 5.553860 4.784702 3.974268 2.569994 4.618164 1.546249 5.115817 0.000000 4.561289 1.474322 5.610167 6.118652 7.100007 2.612351 3.181170 1.534140 3.778372 3.152754 4.993015 0.000000 6.665974 6.719815 8.922589 7.058475 6.061168 5.181170 3.952142 5.578225 2.576014 6.476892 1.543821 5.981116 0.000000 1.393138 6.850915 1.254122 2.938024 4.218288 3.729163 4.309736 4.949132 5.732076 2.453636 6.573263 5.562446 8.007268 0.000000 2.386730 8.219839 2.445011 2.927611 3.681594 4.804676 5.113330 6.181841 6.406874 3.772598 7.026174 6.891683 8.418381 1.499024 0.000000 2.921599 8.719847 3.676140 2.391196 2.447424 5.129610 5.013610 6.633176 6.165516 4.380500 6.482970 7.314489 7.840667 2.578456 1.423683 0.000000 3.554973 9.219715 2.960597 4.259037 4.877150 5.897008 6.388731 7.184147 7.636205 4.827266 8.322192 7.976290 9.662439 2.481575 1.416288 2.452607 0.000000 4.254191 10.067745 4.873513 3.557644 2.958420 6.385839 6.202394 7.912224 7.195046 5.737486 7.364523 8.671999 8.607227 3.853908 2.453530 1.416714 2.818455 0.000000 4.717927 10.507146 4.359356 4.999565 5.152497 7.024899 7.363563 8.386811 8.496606 6.089967 9.030962 9.239473 10.301239 3.793342 2.456271 2.835886 1.410791 2.444217 0.000000 4.995511 10.885570 5.151449 4.721213 4.358057 7.229050 7.276986 8.702337 8.292795 6.469869 8.596183 9.544430 9.811625 4.329531 2.836636 2.456227 2.444485 1.410684 1.413926 0.000000 2.937867 8.165217 4.212970 1.395485 1.254422 4.707041 4.183510 6.207110 5.289510 4.174440 5.372182 6.708171 6.774541 3.104177 2.579696 1.498013 3.853174 2.477863 4.327147 3.789986 0.000000 3.832913 7.398184 4.914474 1.481844 2.733958 4.830165 3.976458 6.013187 5.117679 4.349408 4.984145 5.948061 6.462856 4.196630 4.384648 3.757706 5.736534 4.796485 6.454945 6.062564 2.434369 0.000000 2.575728 4.550491 4.473872 5.005600 5.147961 1.110118 2.161880 2.152234 2.831015 2.136315 4.221400 3.521738 5.275294 3.836798 4.719907 5.058384 5.669289 6.179040 6.701055 6.913645 4.851338 5.460053 0.000000 2.534462 5.541418 4.780298 3.315992 3.150266 2.166957 1.107190 3.539580 2.168998 2.731612 2.747506 4.182785 4.199495 3.827366 4.355594 4.052480 5.666180 5.173109 6.520024 6.304913 3.174871 3.366822 2.470263 0.000000 3.376967 4.280516 5.190200 3.938238 4.463972 2.192275 1.111944 2.909380 2.179760 2.800841 2.830982 2.904580 4.260169 4.581353 5.475554 5.362116 6.814069 6.616882 7.840389 7.751618 4.362730 3.509935 3.087412 1.777905 0.000000 4.601468 2.569179 6.163041 6.642270 6.981896 2.186732 2.874198 1.104815 2.826439 3.487732 4.311235 2.145569 5.001218 5.827393 6.946790 7.280204 7.949449 8.483882 9.073940 9.304916 6.797059 6.652228 2.452738 3.855461 3.310134 0.000000 4.041118 2.596190 5.011479 6.447793 7.217191 2.189362 3.552883 1.107364 4.146678 2.738986 5.653583 2.150760 6.576377 4.979108 6.274605 6.934629 7.102736 8.198785 8.350435 8.832479 6.729607 6.736503 2.472208 4.345199 3.904026 1.771341 0.000000 5.026001 4.007460 7.044402 6.205317 6.052947 2.904647 2.193988 2.859348 1.109169 4.325350 2.176607 3.272179 2.793546 6.397555 7.236242 7.117338 8.448987 8.211399 9.395986 9.281569 6.251200 5.834341 3.260060 3.095050 2.521097 2.302609 3.885328 0.000000 4.460869 5.250804 6.695066 5.858116 5.220241 2.801260 2.179259 3.394257 1.110194 4.215382 2.179128 4.375653 2.805970 5.840634 6.408524 6.198408 7.520399 7.116279 8.304674 8.113258 5.521603 5.800789 2.572543 2.550395 3.094875 2.918399 4.209121 1.776450 0.000000 2.120979 4.460733 2.546005 4.641310 5.820206 2.205667 3.527886 2.728581 4.800139 1.105614 6.081409 3.408113 7.365941 2.636232 4.048920 4.939598 4.837318 6.247355 6.173174 6.774157 5.004949 5.328378 2.533982 3.768227 3.809614 3.724788 2.466858 5.049246 4.931760 0.000000 2.109038 4.345553 2.890199 3.517182 5.013227 2.215474 2.802194 2.927534 4.282199 1.106838 5.275885 2.977876 6.705545 2.783107 4.131208 4.660005 5.264160 6.071342 6.545724 6.886340 4.247993 3.843251 3.086792 3.040596 2.595357 3.941254 3.260549 4.565125 4.787405 1.794803 0.000000 5.493768 5.886564 7.565353 5.401257 4.931279 4.279424 2.794718 4.828644 2.179064 5.252001 1.110008 4.863716 2.181071 6.741740 7.268132 6.715745 8.629935 7.669711 9.392896 8.960093 5.463194 4.571345 4.772918 3.049641 2.599453 4.654349 5.918372 2.533650 3.093639 6.264550 5.176429 0.000000 4.993310 6.794859 7.253191 5.014260 3.879072 4.215476 2.790109 5.165662 2.177778 5.170894 1.108804 5.668220 2.183248 6.228112 6.457645 5.746800 7.735558 6.497033 8.313491 7.755964 4.625877 4.544118 4.336553 2.506375 3.167216 4.986680 6.138221 3.090157 2.528487 6.178341 5.383695 1.775249 0.000000 4.805851 2.133944 6.094310 5.908821 6.759627 2.877079 2.856807 2.188482 3.289346 3.568602 4.259587 1.110795 5.241015 5.894931 7.114978 7.331578 8.317598 8.665986 9.515550 9.666478 6.516768 5.489032 3.853711 3.887041 2.325660 2.516604 3.085110 2.734622 4.105505 4.101985 3.254363 3.963353 5.011183 0.000000 4.297996 2.133952 4.935228 5.727013 7.045604 2.903519 3.578176 2.193265 4.511345 2.860105 5.656157 1.111428 6.798820 5.077288 6.484649 7.021144 7.531193 8.420480 8.850167 9.241142 6.485451 5.633186 3.886177 4.414432 3.156806 3.083180 2.510462 4.185972 5.136335 3.007411 2.407203 5.435394 6.202468 1.803670 0.000000 7.156401 6.237758 9.335818 7.709096 6.955706 5.373934 4.280445 5.459234 2.844613 6.742588 2.199382 5.708640 1.106612 8.524425 9.090625 8.629757 10.343086 9.491377 11.078779 10.680680 7.566119 7.054593 5.556830 4.771961 4.470736 4.768058 6.455130 2.608948 3.172932 7.565603 6.918622 2.547618 3.110104 4.941865 6.618372 0.000000 6.777083 7.104930 9.082964 7.441672 6.249700 5.321813 4.276460 5.759954 2.841743 6.678608 2.197015 6.410862 1.106338 8.121636 8.452673 7.894721 9.604903 8.566067 10.174180 9.686678 6.982141 7.037175 5.183333 4.441772 4.824393 5.093209 6.657231 3.153109 2.618870 7.493265 7.075522 3.107248 2.548899 5.819864 7.264456 1.785806 0.000000 7.393178 7.663368 9.644056 7.410365 6.249165 6.113048 4.768064 6.588888 3.539132 7.313813 2.203508 6.892881 1.105471 8.684309 8.982478 8.259681 10.247988 8.927434 10.798951 10.185646 7.101333 6.686069 6.241447 4.871656 4.955342 6.065594 7.612046 3.811467 3.820276 8.260227 7.465549 2.529260 2.530034 6.068938 7.655538 1.787690 1.786562 0.000000 6.531094 0.990323 7.269551 7.961559 9.050879 4.608460 5.107843 3.277753 5.411401 5.075928 6.488123 2.032301 7.211565 7.417935 8.811201 9.294623 9.840350 10.669573 11.149335 11.521882 8.665903 7.647568 5.417191 6.150507 4.704854 3.492459 3.508247 4.617412 6.015722 5.118982 4.779375 6.230021 7.327664 2.413733 2.401662 6.666414 7.706840 8.082710 0.000000 3.828491 9.086592 2.671062 4.943751 5.813921 6.040448 6.764670 7.164902 8.052612 4.863805 8.892724 7.942668 10.236969 2.639945 2.164078 3.436314 1.094598 3.912917 2.184557 3.442624 4.735001 6.393961 5.818512 6.184993 7.174980 7.984110 6.923792 8.767772 7.928262 4.628715 5.313933 9.194023 8.409085 8.416322 7.429627 10.837194 10.175569 10.899492 9.701655 0.000000 4.939202 10.569764 5.809249 3.829578 2.665500 6.873252 6.455281 8.424202 7.303384 6.386461 7.245736 9.150682 8.408075 4.735245 3.437424 2.165012 3.912972 1.094659 3.442325 2.184298 2.635629 4.821663 6.685807 5.368998 6.842852 8.915472 8.823025 8.364849 7.245496 7.017456 6.671476 7.536831 6.284536 9.022808 8.968882 9.359074 8.377691 8.599646 11.154047 5.007354 0.000000 5.644928 11.312677 5.037995 6.058574 6.229783 7.910747 8.354173 9.211078 9.474427 6.949809 10.059876 10.098221 11.303416 4.654161 3.445693 3.930830 2.174506 3.438422 1.095013 2.181467 5.421112 7.520835 7.531565 7.544814 8.855432 9.900784 9.078506 10.353150 9.228432 6.906420 7.435013 10.451394 9.350389 10.442958 9.685450 12.074368 11.129207 11.820389 11.968097 2.517621 4.352133 0.000000 6.054526 11.931845 6.228847 5.647621 5.035120 8.230464 8.216812 9.717017 9.145639 7.535588 9.355607 10.590398 10.497405 5.423559 3.931575 3.445789 3.438730 2.174421 2.181599 1.095009 4.650256 6.915642 7.864544 7.210774 8.714439 10.273846 9.856062 10.166171 8.918091 7.844862 7.963801 9.750246 8.452931 10.686177 10.314700 11.416067 10.323523 10.805999 12.579998 4.352537 2.517241 2.517842 0.000000 4.217134 7.239849 4.882738 2.056527 3.797048 5.142973 4.450296 6.142500 5.677799 4.489514 5.651807 5.836701 7.136414 4.428350 4.826076 4.444925 6.121042 5.549417 6.951880 6.713332 3.311664 1.098953 5.915075 4.054561 3.781218 6.879701 6.817959 6.242175 6.452731 5.377721 3.746283 5.104549 5.374847 5.402587 5.362024 7.603633 7.789073 7.388361 7.367771 6.646750 5.679653 7.974509 7.602843 0.000000 3.667466 6.668119 5.170206 2.130117 2.777534 4.133404 3.058616 5.270042 4.079196 3.981653 3.908352 5.234157 5.396421 4.382719 4.733909 4.137438 6.142303 5.226233 6.916479 6.529261 2.750715 1.102653 4.791100 2.541582 2.567697 5.793648 6.102155 4.783812 4.827268 5.049167 3.559300 3.484974 3.559610 4.674732 5.097268 5.958852 6.003191 5.666330 6.955778 6.772394 5.229846 7.998885 7.396820 1.818200 0.000000 4.743404 8.391597 5.826158 2.130663 2.659418 5.780817 4.786522 6.999928 5.743490 5.389934 5.340091 6.952902 6.716750 5.044975 4.963876 4.079019 6.250419 4.846182 6.764781 6.165706 2.702796 1.102988 6.333588 4.080636 4.365268 7.563243 7.761895 6.517470 6.399768 6.377642 4.938085 4.904416 4.762534 6.413503 6.690523 7.394904 7.301494 6.767521 8.624847 7.018826 4.639480 7.827419 6.891064 1.816841 1.798093 0.000000 0.3637695 0.1535358 0.1243828 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= 258 258 258 258 258 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 13987 LenP2D= 42960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.38D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 257 257 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1036.48252556635 -1036.42702476562 0.055500800733 -1036.79180290921 -0.364778143594 -1036.87550044626 -0.083697537044 -1036.98081148361 -0.105311037358 -1036.98572675272 -0.004915269105 -1036.98610258835 -0.000375835633 -1036.98619875470 -0.000096166349 -1036.98621656256 -0.000017807856 -1036.98637043531 -0.000153872751 -1036.98637071479 -0.000000279480 -1036.98637081336 -0.000000098576 -1036.98637114572 -0.000000332354 -1036.98637118471 -0.000000038994 -1036.98637118693 -0.000000002214 -1036.98637118704 -0.000000000110 -1036.98637118707 -0.000000000035 -1036.98637118706 0.000000000009 -1036.98637119 18 1.033035428089e+03 -6.163953723071e+03 2.223033325927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57985456e-01 -6.07659298e-01 -6.57156514e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002392007 -0.016607877 0.003861130 -0.010539459 0.011446401 0.013166196 0.011945290 0.064376053 -0.024801902 0.011617804 0.015751351 -0.004710298 -0.037098098 -0.052762934 0.024923385 0.002411661 0.006337068 0.002237169 0.010113071 -0.002758016 0.005921980 -0.002860099 -0.003368617 0.006249342 0.001125583 -0.001285157 -0.004371948 -0.002082208 -0.002489935 0.008843115 0.002154474 -0.001477650 0.001070330 -0.001177584 0.002122583 0.004246465 -0.000905266 -0.005772680 -0.001075051 0.000569275 -0.051660835 0.019017061 -0.000606040 0.011743147 -0.002348899 -0.006336762 -0.009742246 0.001308230 0.002625283 0.008593208 0.000438543 -0.000087197 -0.007819609 0.000667373 0.008223972 0.005928792 0.006229951 0.008795707 -0.007589163 0.002621483 0.034705367 0.041670392 -0.013578899 0.000665761 0.002983185 -0.007598333 -0.001211939 0.002609180 -0.008813429 -0.006734686 0.001774299 0.001826086 -0.002878497 0.001223040 -0.003756391 0.000151034 0.000775446 -0.004093790 0.001103852 -0.000518237 -0.004363897 -0.002273948 -0.000659991 -0.000685713 0.001737726 -0.000198560 0.000811855 -0.002151172 0.001525206 -0.000747981 -0.003853898 0.002040273 -0.003085631 -0.001040444 0.001200914 -0.001671043 -0.000348787 0.001550446 0.000449547 0.004198410 -0.006252852 -0.001532010 0.007368972 -0.003047445 -0.002676603 -0.006534886 0.003093788 -0.000475853 0.002389752 0.000244322 0.006215864 -0.000708402 -0.006724639 -0.002096163 -0.009062724 0.003286856 -0.011068026 -0.000987568 0.001109673 -0.000299687 -0.000622435 -0.001764576 -0.000820031 0.002180892 0.001007524 0.001814002 0.002440350 -0.001620176 0.000640426 -0.004482447 -0.001686131 -0.004874755 -0.006921993 -0.001115076 -0.000873531 -0.002625691 -0.005470745 -0.002139667 0.064376053 0.011755700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1037.00455185666 -1037.00482543977 -0.000273583117 -1037.00482223226 0.000003207516 -1037.00482711195 -0.000004879690 -1037.00522292362 -0.000395811674 -1037.00522210797 0.000000815648 -1037.00522360220 -0.000001494224 -1037.00522382996 -0.000000227760 -1037.00522396793 -0.000000137973 -1037.00522397236 -0.000000004425 -1037.00522397254 -0.000000000185 -1037.00522397262 -0.000000000076 -1037.00522397265 -0.000000000032 -1037.00522397 13 1.031942570863e+03 -6.097066642473e+03 2.190242966181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812437 -18.806507 -18.765382 -18.761658 -18.759602 -10.036257 -10.032897 -9.954180 -9.953707 -9.946347 -9.944021 -9.943222 -9.928095 -9.927834 -9.927571 -9.927046 -9.911305 -9.895379 -9.890261 -9.887462 -9.887189 -9.877812 -1.014170 -1.007782 -0.935018 -0.931520 -0.924247 -0.804313 -0.750338 -0.720366 -0.709918 -0.704693 -0.667373 -0.662415 -0.647731 -0.605221 -0.586167 -0.569426 -0.562310 -0.531793 -0.517135 -0.514197 -0.495925 -0.488619 -0.461786 -0.452953 -0.444929 -0.432796 -0.429451 -0.422877 -0.417520 -0.414321 -0.405653 -0.400250 -0.399495 -0.385816 -0.382150 -0.375628 -0.368994 -0.360537 -0.357528 -0.350210 -0.341061 -0.337836 -0.332634 -0.329313 -0.321971 -0.309865 -0.308328 -0.304278 -0.298710 -0.291818 -0.282111 -0.274549 -0.270295 -0.268064 -0.265305 -0.253118 -0.251081 -0.249826 -0.231738 -0.226289 -0.218946 -0.095337 -0.070295 -0.029863 -0.013321 0.032976 0.035449 0.052705 0.060274 0.078539 0.082840 0.090144 0.093660 0.099696 0.107668 0.114107 0.119636 0.123468 0.127870 0.134085 0.140787 0.142550 0.145686 0.149150 0.156097 0.157866 0.162514 0.166269 0.168447 0.177057 0.181649 0.182755 0.185791 0.189622 0.196455 0.197602 0.198688 0.202947 0.209633 0.216847 0.219476 0.227168 0.233241 0.236150 0.241362 0.251784 0.257126 0.260698 0.267179 0.270496 0.278690 0.281835 0.284531 0.286299 0.295108 0.303782 0.304883 0.308176 0.315017 0.324694 0.327065 0.334177 0.339641 0.341580 0.350067 0.356324 0.361287 0.363797 0.368292 0.371009 0.377343 0.388283 0.396410 0.399314 0.400019 0.420565 0.425889 0.431954 0.435890 0.441108 0.447177 0.449931 0.453520 0.456792 0.466456 0.478782 0.486776 0.497480 0.504221 0.519940 0.527796 0.539473 0.551758 0.557004 0.572292 0.597052 0.604109 0.621846 0.633696 0.643343 0.651536 0.658631 0.666990 0.678358 0.696917 0.708348 0.730444 0.750291 0.757126 0.776515 0.785063 0.816683 0.840721 0.853930 0.858020 0.873137 0.875367 0.886059 0.910217 0.922679 0.925569 0.931245 0.943943 0.948406 0.971580 0.975538 0.981197 0.995773 1.009650 1.011714 1.013805 1.032846 1.042033 1.055351 1.068421 1.081623 1.087743 1.101353 1.103505 1.115500 1.120450 1.138488 1.148629 1.161404 1.171655 1.186630 1.192733 1.214244 1.220010 1.234831 1.246559 1.263784 1.292205 1.333688 1.340350 1.367492 1.390615 1.455410 1.536125 1.647563 1.666712 1.694190 1.722763 1.812097 22.271300 22.465156 22.478037 22.507519 22.528096 22.547426 22.560089 22.564552 22.587617 22.611896 22.641599 22.662633 22.667726 22.677684 22.683533 22.709078 22.767519 41.481580 41.500605 41.509578 41.545290 41.574850 29.115832 29.115362 29.116923 29.116995 29.119127 15.955546 15.955497 15.958136 15.958153 15.960349 15.952935 15.952807 15.955499 15.954923 15.955118 15.954402 15.958139 15.956821 15.957198 15.958263 15.958517 15.957680 2.470279 2.501048 2.819370 2.809408 2.546873 1.530284 1.402314 1.614176 1.591618 1.449327 1.651077 1.638614 1.476632 1.631615 1.591203 1.540758 1.390167 1.491888 1.531218 1.518489 1.309868 1.541387 1.545068 1.603186 1.430762 1.264857 1.214478 1.304390 1.455404 1.155945 1.739507 1.796567 1.364237 1.489742 1.456057 1.311584 1.151881 1.368553 1.251119 1.380193 1.277795 1.335205 1.411841 1.463175 1.293980 1.728081 2.105482 1.690494 1.337197 1.389671 1.300350 1.196624 1.610345 1.532438 2.204285 1.791191 1.507830 1.910522 2.214262 2.321917 2.173239 1.869236 1.706825 2.051542 2.018253 1.491204 1.866479 1.960837 1.282958 1.107281 1.347026 1.460816 1.419899 1.388390 1.206332 1.177898 1.154371 1.156679 1.273239 1.197122 1.521993 1.391034 1.384148 1.365912 1.901001 1.534211 1.467400 1.411931 1.330496 1.295588 1.402601 1.159472 1.485909 1.475500 1.307474 1.392445 1.260299 1.328290 1.216067 1.504269 1.663774 1.551212 1.627191 1.579399 1.558018 1.492843 1.660412 1.357142 1.616290 1.733113 1.398061 1.495156 2.010365 1.805567 1.403305 1.535610 1.514558 1.664957 1.608301 1.416397 1.448205 1.669423 1.427454 1.708672 1.631776 1.741841 1.890507 1.807355 1.720208 1.677445 1.675344 1.796007 1.693731 1.827252 1.855988 2.170175 2.323852 2.212977 2.336207 2.034042 2.031020 2.038645 2.121052 2.008907 2.044794 1.910570 2.265469 2.396449 2.731313 2.436166 2.327556 1.892984 2.073556 2.192621 2.342393 2.092035 3.169840 2.117689 2.120367 2.087093 2.459172 2.503018 2.192831 2.391205 2.188811 2.284362 2.558378 2.447583 2.349968 2.592126 2.604918 2.389274 2.876547 2.613297 2.888203 3.016489 3.076164 3.098463 2.813607 2.885463 2.833217 2.823952 2.983494 2.903497 2.914564 2.888243 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13240 0.85927 0.94982 0.90518 0.97481 1.19921 1.24214 0.16096 0.39832 0.45313 1.13238 0.85947 0.94572 0.92144 1.07452 1.25024 1.10501 0.32590 0.45836 0.37755 1.13254 0.85915 0.97572 0.86413 1.30861 1.04489 1.02064 0.44789 0.22598 0.36213 1.13242 0.85926 0.95244 0.89717 1.15597 1.19765 1.05828 0.35919 0.40513 0.25213 1.13254 0.85914 0.97537 0.86502 1.11530 1.04373 1.21467 0.38632 0.23093 0.42128 1.17432 0.81407 0.72041 0.59165 0.85435 0.86079 0.90410 0.00471 0.00603 0.12068 1.17429 0.81416 0.72057 0.65286 0.90902 0.86700 0.88369 0.15651 0.09077 0.13530 1.17427 0.81420 0.72258 0.64697 0.88549 0.91369 0.86989 0.12380 0.17664 0.11030 1.17430 0.81422 0.72339 0.61944 0.89328 0.86622 0.89479 0.15462 0.05861 0.16708 1.17444 0.81406 0.74607 0.65333 0.72657 0.89382 0.95537 0.03510 0.13460 0.19436 1.17431 0.81427 0.72339 0.61478 0.89738 0.85970 0.89295 0.14302 0.07640 0.16178 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0.51147 0.24847 0.51417 0.26760 0.51436 0.29903 0.51292 0.27579 0.51741 0.27896 0.51795 0.27993 0.51091 0.28108 0.51085 0.27700 0.51130 0.27213 0.49052 0.16829 0.51152 0.21987 0.51157 0.22080 0.51466 0.24590 0.51463 0.24612 0.51301 0.25294 0.51133 0.23625 0.50930 0.24498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.275240 -0.450576 -0.241668 -0.269632 -0.244299 -0.051105 -0.404166 -0.437820 -0.365959 -0.327717 -0.357986 -0.363019 -0.697684 0.182207 0.184848 0.210597 -0.368505 -0.367509 -0.220573 -0.219006 0.144108 -0.517115 0.222163 0.235450 0.163129 0.237622 0.220726 0.198389 0.193369 0.240061 0.218224 0.186609 0.211290 0.203631 0.202116 0.208012 0.212151 0.216567 0.341190 0.268619 0.267625 0.239442 0.239240 0.234054 0.252420 0.245724 0.00000 8.73217340e-02 -3.34744701e-01 -5.75441644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2219 -0.8508 -1.4626 1.7066 -118.0267 -143.8536 -122.6113 -1.8216 18.3935 1.4540 10.1372 -15.6897 5.5526 -1.8216 18.3935 1.4540 186.7412 10.1783 -36.1817 25.1395 -14.0139 -15.7166 5.6189 5.5970 -8.3376 39.3880 -7555.5269 -3096.8464 -898.0799 -62.4820 528.0790 -59.2245 -50.5168 -63.5435 -14.7838 -1807.8603 -1402.6360 -605.0185 -159.3104 112.1894 -53.4934 0 -1037.005224 7.183E-9 3.686E-5 7.5367344,-11.66493,4.1281956,-1.3543201,13.6750839,1.0810411 C01 [X(C17H24O5)] 0.0873217 -0.3347447 -0.5754416 @ 0.000041410 -0.000102598 0.000039484 0.000045857 0.000035041 -0.000019646 -0.000007221 0.000017666 -0.000020505 -0.000022644 0.000139179 -0.000091107 0.000048028 0.000130724 -0.000026244 0.000055999 -0.000013078 0.000021661 -0.000034250 0.000011586 0.000005325 -0.000031044 -0.000000814 -0.000043495 0.000008550 -0.000005178 0.000003707 -0.000085076 0.000047735 -0.000041044 -0.000014428 -0.000007740 0.000011494 -0.000038964 0.000003414 -0.000023355 0.000014335 0.000011148 -0.000004209 -0.000004326 0.000016672 0.000014964 0.000026213 0.000044280 0.000003932 -0.000022296 0.000008953 0.000002638 -0.000011554 0.000002443 -0.000017674 -0.000037771 -0.000040293 -0.000003280 0.000001905 -0.000015920 0.000011360 0.000027887 0.000022777 0.000012683 -0.000000612 -0.000253713 0.000121291 0.000004154 -0.000017761 -0.000023743 -0.000016519 0.000012169 -0.000015574 0.000003524 -0.000005394 -0.000015377 0.000007110 0.000008502 -0.000018584 0.000028500 -0.000000033 0.000029561 -0.000014476 0.000016216 -0.000006092 0.000010972 -0.000016687 -0.000002771 -0.000003857 -0.000006356 0.000001337 0.000010153 0.000008405 0.000009718 -0.000007997 0.000013156 0.000011916 -0.000000649 0.000003002 -0.000007300 0.000007477 -0.000003379 0.000001973 0.000012981 -0.000008435 0.000001660 0.000015643 -0.000003298 0.000010948 -0.000007911 0.000001803 -0.000003646 0.000004078 -0.000004153 0.000008186 0.000000948 -0.000011857 -0.000004376 -0.000002095 -0.000045570 0.000022538 -0.000009206 0.000007526 0.000002547 0.000004255 0.000004519 0.000003786 0.000004597 0.000007616 -0.000004783 0.000000511 -0.000000180 0.000008705 0.000002354 0.000001055 0.000006193 -0.000016161 -0.000001184 0.000021260 0.000001614 -0.000011967 0.000003940 284.1788999999998 AuxInfo=1/0/N:13,22,11,9,20,19,7,18,17,8,12,10,6,16,15,21,14,2,5,3,4,1/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:46OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s9;s2s8;s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000187109 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H24O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:13,22,11,9,20,19,7,18,17,8,12,10,6,16,15,21,14,2,5,3,4,1/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:46OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s9;s2s8;s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13694.inp" -scrdir="/scratch/" chk=000187109-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 000187109 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000233 0.000048 0.080761 0.025535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.480005e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1837.8758924794 268 624 268 83 83 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:13,22,11,9,20,19,7,18,17,8,12,10,6,16,15,21,14,2,5,3,4,1/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:46OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s9;s2s8;s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.896464 0.000000 2.333910 6.777984 0.000000 2.885130 7.587363 3.762936 0.000000 3.770356 8.538124 5.377520 2.330381 0.000000 2.440852 3.839698 4.248905 4.567291 5.069198 0.000000 2.958629 4.490850 5.058861 4.090463 4.227113 1.552619 0.000000 3.818596 2.399018 5.171961 5.912950 6.565853 1.554807 2.612080 0.000000 4.348244 4.767662 6.528358 5.398773 5.017138 2.607599 1.544787 3.149693 0.000000 1.492763 4.447891 2.768567 3.796121 4.893570 1.537529 2.552327 2.536243 3.954489 0.000000 5.258474 5.989507 7.479454 5.553860 4.784702 3.974268 2.569994 4.618163 1.546248 5.115817 0.000000 4.561289 1.474322 5.610167 6.118652 7.100007 2.612350 3.181170 1.534140 3.778372 3.152754 4.993015 0.000000 6.665974 6.719815 8.922589 7.058474 6.061168 5.181170 3.952142 5.578224 2.576014 6.476892 1.543821 5.981116 0.000000 1.393138 6.850916 1.254123 2.938023 4.218288 3.729163 4.309736 4.949133 5.732077 2.453636 6.573262 5.562446 8.007268 0.000000 2.386731 8.219840 2.445011 2.927611 3.681595 4.804676 5.113331 6.181842 6.406875 3.772598 7.026174 6.891683 8.418382 1.499024 0.000000 2.921599 8.719847 3.676140 2.391196 2.447424 5.129610 5.013610 6.633176 6.165516 4.380499 6.482969 7.314489 7.840667 2.578455 1.423683 0.000000 3.554973 9.219715 2.960597 4.259036 4.877149 5.897007 6.388731 7.184147 7.636205 4.827265 8.322190 7.976290 9.662438 2.481574 1.416287 2.452607 0.000000 4.254191 10.067745 4.873513 3.557644 2.958420 6.385839 6.202394 7.912224 7.195046 5.737486 7.364522 8.671998 8.607227 3.853908 2.453530 1.416714 2.818455 0.000000 4.717927 10.507147 4.359355 4.999565 5.152497 7.024899 7.363564 8.386812 8.496607 6.089967 9.030962 9.239473 10.301239 3.793341 2.456270 2.835886 1.410791 2.444217 0.000000 4.995511 10.885570 5.151448 4.721213 4.358058 7.229050 7.276986 8.702337 8.292796 6.469869 8.596183 9.544429 9.811625 4.329530 2.836635 2.456227 2.444484 1.410684 1.413925 0.000000 2.937868 8.165217 4.212970 1.395485 1.254422 4.707040 4.183510 6.207110 5.289510 4.174440 5.372181 6.708170 6.774541 3.104177 2.579696 1.498013 3.853174 2.477864 4.327147 3.789987 0.000000 3.832914 7.398185 4.914474 1.481844 2.733957 4.830165 3.976458 6.013188 5.117680 4.349409 4.984144 5.948061 6.462856 4.196630 4.384648 3.757705 5.736533 4.796484 6.454944 6.062564 2.434368 0.000000 2.575727 4.550491 4.473873 5.005600 5.147961 1.110118 2.161880 2.152234 2.831015 2.136315 4.221399 3.521738 5.275294 3.836799 4.719907 5.058384 5.669289 6.179041 6.701055 6.913645 4.851338 5.460053 0.000000 2.534462 5.541418 4.780299 3.315992 3.150267 2.166958 1.107190 3.539580 2.168998 2.731613 2.747506 4.182785 4.199494 3.827367 4.355595 4.052480 5.666180 5.173109 6.520024 6.304913 3.174871 3.366822 2.470263 0.000000 3.376967 4.280516 5.190200 3.938238 4.463972 2.192274 1.111943 2.909379 2.179760 2.800841 2.830982 2.904580 4.260169 4.581353 5.475554 5.362115 6.814068 6.616882 7.840388 7.751618 4.362729 3.509936 3.087411 1.777905 0.000000 4.601468 2.569179 6.163042 6.642269 6.981897 2.186732 2.874198 1.104815 2.826439 3.487733 4.311234 2.145569 5.001218 5.827394 6.946791 7.280204 7.949449 8.483882 9.073940 9.304916 6.797059 6.652228 2.452738 3.855461 3.310134 0.000000 4.041118 2.596190 5.011479 6.447793 7.217192 2.189363 3.552884 1.107365 4.146679 2.738986 5.653583 2.150760 6.576377 4.979108 6.274606 6.934629 7.102735 8.198785 8.350435 8.832479 6.729607 6.736504 2.472208 4.345200 3.904026 1.771342 0.000000 5.026001 4.007460 7.044403 6.205318 6.052947 2.904647 2.193989 2.859348 1.109169 4.325351 2.176607 3.272180 2.793546 6.397556 7.236243 7.117338 8.448987 8.211400 9.395987 9.281569 6.251201 5.834342 3.260060 3.095050 2.521097 2.302609 3.885329 0.000000 4.460869 5.250804 6.695067 5.858117 5.220241 2.801261 2.179260 3.394257 1.110195 4.215383 2.179127 4.375654 2.805970 5.840635 6.408525 6.198409 7.520399 7.116280 8.304675 8.113258 5.521603 5.800789 2.572543 2.550396 3.094875 2.918399 4.209122 1.776450 0.000000 2.120978 4.460734 2.546006 4.641309 5.820205 2.205667 3.527886 2.728582 4.800139 1.105613 6.081408 3.408113 7.365940 2.636232 4.048920 4.939597 4.837317 6.247355 6.173173 6.774156 5.004948 5.328378 2.533982 3.768226 3.809613 3.724789 2.466858 5.049246 4.931760 0.000000 2.109038 4.345554 2.890199 3.517181 5.013227 2.215474 2.802194 2.927534 4.282199 1.106838 5.275884 2.977875 6.705545 2.783108 4.131209 4.660005 5.264159 6.071341 6.545724 6.886340 4.247993 3.843251 3.086792 3.040595 2.595356 3.941254 3.260549 4.565125 4.787405 1.794803 0.000000 5.493769 5.886564 7.565353 5.401258 4.931279 4.279424 2.794719 4.828644 2.179063 5.252002 1.110008 4.863717 2.181070 6.741740 7.268133 6.715745 8.629935 7.669711 9.392896 8.960093 5.463195 4.571345 4.772918 3.049641 2.599453 4.654349 5.918373 2.533651 3.093639 6.264550 5.176429 0.000000 4.993310 6.794860 7.253191 5.014259 3.879072 4.215476 2.790110 5.165662 2.177778 5.170894 1.108803 5.668221 2.183248 6.228112 6.457646 5.746799 7.735558 6.497032 8.313491 7.755964 4.625877 4.544118 4.336553 2.506375 3.167216 4.986680 6.138222 3.090157 2.528487 6.178340 5.383695 1.775249 0.000000 4.805850 2.133944 6.094310 5.908821 6.759627 2.877078 2.856807 2.188482 3.289346 3.568602 4.259587 1.110795 5.241015 5.894931 7.114978 7.331578 8.317597 8.665986 9.515550 9.666478 6.516767 5.489032 3.853711 3.887040 2.325660 2.516603 3.085110 2.734622 4.105505 4.101985 3.254363 3.963354 5.011183 0.000000 4.297996 2.133953 4.935229 5.727013 7.045604 2.903519 3.578176 2.193265 4.511345 2.860105 5.656156 1.111427 6.798819 5.077289 6.484650 7.021143 7.531193 8.420480 8.850167 9.241141 6.485451 5.633187 3.886177 4.414431 3.156805 3.083180 2.510463 4.185972 5.136335 3.007412 2.407203 5.435394 6.202468 1.803669 0.000000 7.156402 6.237758 9.335819 7.709097 6.955707 5.373935 4.280446 5.459234 2.844613 6.742589 2.199383 5.708640 1.106612 8.524425 9.090626 8.629757 10.343086 9.491377 11.078779 10.680681 7.566119 7.054594 5.556830 4.771961 4.470737 4.768058 6.455131 2.608948 3.172933 7.565603 6.918622 2.547617 3.110105 4.941865 6.618372 0.000000 6.777083 7.104930 9.082964 7.441672 6.249701 5.321813 4.276460 5.759954 2.841742 6.678608 2.197015 6.410863 1.106339 8.121636 8.452674 7.894721 9.604902 8.566066 10.174180 9.686678 6.982141 7.037175 5.183332 4.441772 4.824393 5.093208 6.657232 3.153109 2.618870 7.493264 7.075522 3.107248 2.548899 5.819864 7.264455 1.785807 0.000000 7.393178 7.663368 9.644057 7.410365 6.249165 6.113049 4.768064 6.588888 3.539132 7.313814 2.203509 6.892882 1.105471 8.684309 8.982478 8.259681 10.247988 8.927433 10.798951 10.185647 7.101333 6.686069 6.241447 4.871656 4.955343 6.065593 7.612047 3.811467 3.820276 8.260227 7.465549 2.529259 2.530034 6.068939 7.655539 1.787691 1.786563 0.000000 6.531094 0.990323 7.269551 7.961559 9.050879 4.608459 5.107843 3.277752 5.411401 5.075929 6.488123 2.032301 7.211565 7.417936 8.811201 9.294623 9.840350 10.669573 11.149335 11.521882 8.665903 7.647568 5.417191 6.150507 4.704854 3.492459 3.508247 4.617412 6.015722 5.118982 4.779375 6.230021 7.327664 2.413733 2.401662 6.666414 7.706840 8.082710 0.000000 3.828490 9.086592 2.671061 4.943750 5.813921 6.040447 6.764669 7.164901 8.052612 4.863804 8.892723 7.942667 10.236969 2.639944 2.164077 3.436314 1.094598 3.912917 2.184557 3.442623 4.735001 6.393961 5.818512 6.184993 7.174979 7.984110 6.923792 8.767772 7.928262 4.628714 5.313933 9.194023 8.409084 8.416321 7.429626 10.837194 10.175568 10.899492 9.701654 0.000000 4.939202 10.569764 5.809249 3.829578 2.665500 6.873252 6.455281 8.424202 7.303385 6.386461 7.245735 9.150682 8.408075 4.735244 3.437424 2.165012 3.912971 1.094658 3.442325 2.184298 2.635630 4.821663 6.685807 5.368998 6.842852 8.915471 8.823025 8.364849 7.245496 7.017456 6.671476 7.536832 6.284536 9.022808 8.968882 9.359074 8.377691 8.599646 11.154047 5.007353 0.000000 5.644929 11.312678 5.037995 6.058574 6.229784 7.910748 8.354174 9.211079 9.474428 6.949809 10.059876 10.098221 11.303416 4.654161 3.445693 3.930831 2.174506 3.438423 1.095013 2.181467 5.421113 7.520835 7.531565 7.544815 8.855432 9.900785 9.078506 10.353150 9.228432 6.906420 7.435013 10.451395 9.350389 10.442958 9.685450 12.074369 11.129207 11.820390 11.968097 2.517621 4.352133 0.000000 6.054526 11.931846 6.228846 5.647621 5.035120 8.230465 8.216813 9.717017 9.145640 7.535588 9.355607 10.590398 10.497405 5.423558 3.931575 3.445790 3.438730 2.174421 2.181598 1.095009 4.650257 6.915641 7.864544 7.210775 8.714439 10.273847 9.856062 10.166172 8.918092 7.844862 7.963801 9.750247 8.452931 10.686177 10.314700 11.416068 10.323524 10.806000 12.579998 4.352537 2.517241 2.517842 0.000000 4.217134 7.239850 4.882738 2.056527 3.797048 5.142973 4.450296 6.142500 5.677799 4.489514 5.651807 5.836701 7.136414 4.428351 4.826076 4.444924 6.121041 5.549417 6.951880 6.713332 3.311663 1.098954 5.915075 4.054561 3.781218 6.879701 6.817959 6.242176 6.452731 5.377721 3.746283 5.104550 5.374847 5.402587 5.362024 7.603633 7.789073 7.388362 7.367771 6.646749 5.679653 7.974509 7.602843 0.000000 3.667466 6.668119 5.170206 2.130117 2.777533 4.133404 3.058616 5.270042 4.079196 3.981653 3.908352 5.234157 5.396422 4.382719 4.733909 4.137437 6.142302 5.226232 6.916478 6.529261 2.750714 1.102653 4.791099 2.541582 2.567698 5.793647 6.102155 4.783812 4.827269 5.049166 3.559300 3.484975 3.559610 4.674732 5.097268 5.958852 6.003191 5.666331 6.955778 6.772393 5.229846 7.998885 7.396820 1.818200 0.000000 4.743404 8.391597 5.826158 2.130664 2.659418 5.780817 4.786522 6.999928 5.743490 5.389934 5.340091 6.952901 6.716750 5.044975 4.963876 4.079018 6.250418 4.846181 6.764781 6.165706 2.702795 1.102987 6.333588 4.080636 4.365268 7.563243 7.761896 6.517470 6.399769 6.377641 4.938084 4.904417 4.762534 6.413503 6.690523 7.394905 7.301494 6.767522 8.624847 7.018825 4.639480 7.827419 6.891065 1.816841 1.798093 0.000000 C17H24O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:13,22,11,9,20,19,7,18,17,8,12,10,6,16,15,21,14,2,5,3,4,1/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:46OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s9;s2s8;s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3637695 0.1535358 0.1243828 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= 16290 NPrTT= 82344 LenC2= 13987 LenP2D= 42960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.38D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 257 257 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1036.51262626151 -1036.36089189199 0.151734369517 -1036.75833802165 -0.397446129657 -1036.87127376363 -0.112935741985 -1036.99642016039 -0.125146396756 -1037.00414735883 -0.007727198439 -1037.00468497109 -0.000537612260 -1037.00485402747 -0.000169056384 -1037.00488642437 -0.000032396895 -1037.00523584368 -0.000349419314 -1037.00523615130 -0.000000307614 -1037.00523632518 -0.000000173888 -1037.00523673201 -0.000000406824 -1037.00523679924 -0.000000067233 -1037.00523680414 -0.000000004899 -1037.00523680427 -0.000000000130 -1037.00523680429 -0.000000000015 -1037.00523680429 -0.000000000003 -1037.00523680 18 1.031942453478e+03 -6.097066493048e+03 2.190242910287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420991. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.48D+02 8.43D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.08D+02 2.93D+00. 138 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 9.31D-01 9.74D-02. 138 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 3.47D-04 1.66D-03. 76 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 4.03D-08 1.78D-05. 5 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 3.97D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.16D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 635 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.072 0.116 208.215 -30.335 1.000 151.090 369.057 -1.653 401.125 -61.136 -13.264 260.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4768S 2017-10-12T20:40:36.000+02:00 -18.81245 -18.80651 -18.76539 -18.76166 -18.75960 -10.03626 -10.03290 -9.95418 -9.95370 -9.94635 -9.94402 -9.94322 -9.92810 -9.92783 -9.92757 -9.92705 -9.91131 -9.89538 -9.89026 -9.88746 -9.88719 -9.87781 -1.01417 -1.00778 -0.93502 -0.93152 -0.92425 -0.80431 -0.75034 -0.72037 -0.70992 -0.70469 -0.66737 -0.66242 -0.64773 -0.60522 -0.58617 -0.56943 -0.56231 -0.53179 -0.51714 -0.51420 -0.49592 -0.48862 -0.46179 -0.45295 -0.44493 -0.43279 -0.42945 -0.42288 -0.41752 -0.41432 -0.40565 -0.40025 -0.39950 -0.38582 -0.38215 -0.37563 -0.36899 -0.36054 -0.35753 -0.35021 -0.34106 -0.33784 -0.33264 -0.32931 -0.32197 -0.30987 -0.30833 -0.30428 -0.29871 -0.29182 -0.28211 -0.27455 -0.27029 -0.26806 -0.26531 -0.25312 -0.25108 -0.24983 -0.23174 -0.22629 -0.21895 -0.09534 -0.07030 -0.02986 -0.01332 0.03297 0.03544 0.05270 0.06027 0.07854 0.08284 0.09014 0.09366 0.09970 0.10767 0.11411 0.11963 0.12347 0.12787 0.13409 0.14079 0.14255 0.14569 0.14915 0.15610 0.15787 0.16251 0.16627 0.16845 0.17705 0.18165 0.18275 0.18579 0.18962 0.19646 0.19760 0.19869 0.20295 0.20963 0.21685 0.21948 0.22717 0.23324 0.23615 0.24136 0.25178 0.25713 0.26069 0.26719 0.27049 0.27869 0.28183 0.28453 0.28630 0.29511 0.30378 0.30488 0.30817 0.31501 0.32470 0.32707 0.33419 0.33964 0.34158 0.35007 0.35632 0.36128 0.36381 0.36829 0.37101 0.37734 0.38828 0.39640 0.39931 0.40002 0.42056 0.42589 0.43195 0.43589 0.44110 0.44716 0.44992 0.45352 0.45679 0.46647 0.47878 0.48678 0.49748 0.50422 0.51994 0.52780 0.53947 0.55176 0.55702 0.57229 0.59705 0.60411 0.62185 0.63370 0.64334 0.65154 0.65863 0.66698 0.67836 0.69691 0.70835 0.73044 0.75028 0.75712 0.77652 0.78506 0.81668 0.84072 0.85393 0.85802 0.87314 0.87537 0.88606 0.91022 0.92268 0.92557 0.93124 0.94394 0.94841 0.97158 0.97554 0.98120 0.99576 1.00965 1.01171 1.01380 1.03285 1.04203 1.05535 1.06842 1.08162 1.08774 1.10135 1.10350 1.11550 1.12045 1.13848 1.14864 1.16141 1.17165 1.18663 1.19273 1.21425 1.22001 1.23483 1.24656 1.26379 1.29220 1.33369 1.34035 1.36750 1.39061 1.45541 1.53613 1.64757 1.66672 1.69419 1.72277 1.81209 22.27130 22.46516 22.47804 22.50752 22.52810 22.54743 22.56009 22.56455 22.58762 22.61190 22.64160 22.66263 22.66772 22.67768 22.68353 22.70908 22.76752 41.48158 41.50060 41.50958 41.54529 41.57485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.275278 -0.450575 -0.241693 -0.269615 -0.244297 -0.051178 -0.404193 -0.437873 -0.365948 -0.327576 -0.357979 -0.363025 -0.697695 0.182273 0.184793 0.210627 -0.368469 -0.367486 -0.220544 -0.219022 0.144021 -0.517088 0.222171 0.235475 0.163138 0.237637 0.220750 0.198390 0.193357 0.240040 0.218185 0.186610 0.211289 0.203635 0.202126 0.208014 0.212153 0.216568 0.341191 0.268611 0.267614 0.239435 0.239246 0.234059 0.252416 0.245710 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O C C C C C C C C C C C C C C C C C -0.275278 -0.109384 -0.241693 -0.269615 -0.244297 0.170993 -0.005580 0.020514 0.025799 0.130648 0.039920 0.042736 -0.060960 0.182273 0.184793 0.210627 -0.099859 -0.099872 0.018891 0.020224 0.144021 0.215097 0.00000 8.01009638e-02 3.59636439e-01 5.61290607e-01 2.45071624e+02 1.16249396e-01 2.08214588e+02 -3.03354073e+01 1.00043254e+00 1.51089783e+02 -7.2868 -1.2627 -0.0005 -0.0003 0.0005 6.7135 15.3577 25.4621 32.2659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4329 25.1814 32.2512 37.3265 47.7661 64.2207 66.3894 76.1457 89.2629 92.6054 103.6056 113.5774 115.7235 122.1787 146.0696 179.7726 206.3366 223.8077 232.8102 242.2931 249.6479 265.4644 275.1825 279.2900 287.7196 329.4319 359.8520 370.0909 388.6106 414.8044 433.0137 479.2815 523.8502 534.6201 603.9642 639.3486 673.2273 677.8882 707.8731 732.4439 763.0026 779.3109 786.1785 787.3224 806.5406 810.5592 851.8346 888.4046 897.9431 904.4946 915.6941 923.3869 934.7671 975.0122 976.4043 996.0288 1004.0320 1014.7505 1031.5690 1035.1867 1040.9736 1078.2501 1085.1277 1096.0189 1102.8477 1108.2647 1115.0182 1145.8855 1150.0676 1153.1417 1176.5735 1201.1076 1204.7965 1209.5088 1228.0096 1235.2895 1252.8081 1262.4462 1273.8191 1279.8798 1288.8098 1293.8448 1301.2581 1325.7704 1335.1068 1351.7309 1361.5368 1369.5895 1380.6594 1389.3168 1418.8569 1420.1207 1432.9803 1452.8906 1463.9971 1466.0961 1468.9696 1472.7843 1474.4090 1476.0619 1477.7674 1485.5491 1488.3647 1495.7174 1576.0271 1604.7655 1618.2694 1628.1594 2937.1211 2951.7630 2957.2494 2966.6431 2972.1997 2977.3180 2984.4425 2994.6851 2997.5951 3004.1565 3005.1297 3019.5507 3040.2744 3061.5666 3065.9010 3068.6811 3072.0465 3105.9184 3138.4704 3148.0182 3151.1665 3162.5922 3174.0041 3564.5404 4.7238 4.8765 7.0352 5.2544 3.9357 3.4784 2.4198 2.1080 3.4303 3.6039 2.6050 1.4682 2.8824 3.3858 2.6294 4.5233 4.1425 2.0898 2.1977 1.6777 4.9156 2.9212 1.5747 5.5642 1.8629 4.9868 3.3682 6.3525 7.5463 3.7715 2.9137 2.6155 4.3187 4.6483 3.3678 6.4019 6.2215 6.4988 4.1062 1.0833 5.5796 2.3969 1.6094 1.5445 2.8837 1.3971 3.3473 1.6751 1.7926 2.0225 3.6592 3.5881 1.5447 4.0332 1.4829 1.8551 1.3597 1.5832 3.2692 3.0983 8.0079 2.4261 2.1925 2.8405 1.9732 1.5635 1.2725 2.0191 1.4953 1.8417 1.0605 1.4551 1.2890 1.2584 2.5829 1.2876 3.4586 1.2516 1.3059 1.5689 1.1989 1.0812 1.2030 1.3311 1.3951 1.4835 1.5008 1.5781 9.4551 1.2176 1.2618 1.3522 2.1909 1.0516 1.0572 1.0721 1.1285 1.0784 1.0696 2.3282 1.0429 1.0723 1.0822 1.0887 7.1747 6.4426 10.9730 10.7503 1.0551 1.0644 1.0598 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