Gaussian 09 GINC-KIMIK2020 CBGUSER 000233178 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:11,12,18,6,7,20,19,17,16,9,8,10,15,14,5,4,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,19.1/rA:44OO1CCCCCCC3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s4;s5;s9;s10;s10;s1s2;s13;s14;s14;s15;s15;s16;s17s19;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2358.inp" -scrdir="/scratch/" chk=000233178.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 000233178 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 8 13 13 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 29 30 10 31 11 12 32 33 34 35 36 37 14 15 16 17 18 19 38 20 39 40 41 42 20 43 44 1.4648 1.3771 1.2109 1.5391 1.5344 1.5115 1.5114 1.5321 1.5047 1.0973 1.4785 1.1053 1.0989 1.0973 1.0964 1.0974 1.0973 1.0961 1.1049 1.1065 1.3438 1.0885 1.4981 1.4965 1.0988 1.0988 1.0968 1.1004 1.0956 1.0999 1.4841 1.4088 1.4032 1.4062 1.4899 1.3945 1.0915 1.3947 1.0884 1.1029 1.0958 1.106 1.4007 1.0878 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 23 23 24 3 3 3 26 26 27 1 1 1 4 4 29 5 5 10 9 9 11 10 10 10 32 32 33 10 10 10 35 35 36 1 1 2 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 40 40 41 16 16 20 17 17 19 1 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 22 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 4 29 30 29 30 30 10 31 31 11 12 12 32 33 34 33 34 34 35 36 37 36 37 37 2 14 14 15 16 16 17 18 18 19 38 38 20 39 39 40 41 42 41 42 42 20 43 43 19 44 44 117.5916 119.7012 117.3303 117.9731 119.5937 112.8547 121.3414 117.1449 119.9633 117.2093 112.1152 121.4184 116.7492 120.0428 116.3392 112.6562 112.5056 110.854 111.321 106.7554 107.5835 107.5681 110.8799 112.2688 111.2487 106.6869 107.8984 107.6289 108.687 101.5737 108.9927 112.679 113.7137 110.4329 123.3967 115.3687 121.2341 121.4983 122.8376 115.6621 110.938 111.0654 112.9517 107.2745 107.1402 107.1942 110.6497 112.9847 111.3859 107.3711 106.7678 107.3847 121.6177 109.987 128.3691 121.318 117.9974 120.6666 118.6533 120.8186 120.5206 119.9925 119.726 120.2812 120.5136 119.6297 119.8567 111.1932 113.2347 111.2597 107.4098 106.0634 107.3132 119.7074 120.1326 120.1598 120.4641 119.8037 119.7321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 21 21 3 3 3 5 5 5 21 21 21 3 3 4 4 22 22 5 5 31 31 9 9 9 12 12 12 9 9 9 11 11 11 1 1 2 2 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 38 38 15 15 39 39 16 16 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 8 8 8 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 29 30 2 14 8 21 8 21 9 22 9 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 1 29 30 1 29 30 1 29 30 10 31 10 31 10 31 11 12 11 12 32 33 34 32 33 34 35 36 37 35 36 37 15 16 15 16 17 18 17 18 19 38 19 38 20 39 20 39 40 41 42 40 41 42 20 43 20 43 19 44 19 44 17 44 17 44 91.518 -149.4866 -32.9123 6.3297 -175.3877 1.8345 145.6958 -141.1166 2.7447 -141.0598 3.365 2.7814 147.2062 39.0424 158.499 -81.8039 -30.2999 89.1567 -151.1462 -176.4674 -57.0108 62.6862 -154.9167 -35.6879 85.0001 -85.8748 33.354 154.042 59.6891 178.9179 -60.394 137.6056 -3.9177 -4.1166 -145.6399 -142.6954 105.5347 -21.1072 -71.7021 176.528 49.8861 71.8083 -39.9616 -166.6034 94.7986 -85.4486 166.2324 -14.0149 -50.9409 128.8118 179.1294 -0.338 -0.6094 179.9232 116.5914 -124.1935 -3.7206 -63.9051 55.3101 175.7829 74.7031 -164.8709 -43.8963 -104.7931 15.6329 136.6075 61.5994 -119.9304 -120.266 58.2042 178.6729 -0.3402 0.2433 -178.7698 -179.0083 0.778 -0.5277 179.2586 0.1995 -179.8685 179.2156 -0.8524 70.5192 -168.4369 -47.4697 -108.4754 12.5685 133.5357 0.3651 -179.7899 -179.4199 0.425 -0.3612 179.7508 179.707 -0.181 0.076 179.9641 -179.7689 0.1192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 264 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= 12681 LenP2D= 40037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.08D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00091 0.00226 0.00342 0.00454 0.00633 0.00656 0.00915 0.01160 0.01431 0.01563 0.01745 0.01796 0.01890 0.01914 0.02050 0.02053 0.02087 0.02110 0.02117 0.02121 0.02134 0.02160 0.02533 0.02728 0.03054 0.03808 0.04093 0.05419 0.05506 0.05548 0.05662 0.05766 0.05803 0.06193 0.06967 0.07051 0.07200 0.07275 0.07388 0.07441 0.09547 0.09808 0.11566 0.11842 0.13945 0.14808 0.15262 0.15746 0.15952 0.15985 0.15993 0.15995 0.15999 0.16000 0.16002 0.16003 0.16009 0.16018 0.16035 0.16038 0.16082 0.16093 0.16130 0.16180 0.16260 0.16465 0.17951 0.18196 0.21933 0.22280 0.22740 0.23233 0.23459 0.24403 0.24755 0.25038 0.25075 0.25837 0.26209 0.28746 0.29618 0.31000 0.31328 0.31411 0.31813 0.32761 0.32881 0.33068 0.33155 0.33209 0.33423 0.33516 0.33619 0.33684 0.33796 0.33810 0.33851 0.33950 0.33974 0.33985 0.34002 0.34038 0.34086 0.34111 0.34146 0.34185 0.34603 0.34670 0.34802 0.34953 0.35011 0.35064 0.35637 0.37309 0.39078 0.40327 0.41619 0.43962 0.45684 0.45869 0.48251 0.49735 0.57961 0.63156 0.90029 RFO step: Lambda=-8.92503513D-09. 1 2 3 0.00331260 0.00000468 0.00000000 0.00000244 0.00000001 0.00000001 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 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 2.85012 2.63546 2.38358 2.92536 2.93029 2.89198 2.88885 2.94714 2.85228 2.07506 2.80934 2.06947 2.08632 2.09104 2.09310 2.09139 2.08643 2.09164 2.08438 2.08309 2.58365 2.08036 2.87324 2.87065 2.09550 2.09533 2.08682 2.09483 2.09531 2.08152 2.83232 2.70958 2.69137 2.68512 2.86961 2.65651 2.06878 2.66628 2.07177 2.08519 2.08592 2.08551 2.67150 2.06935 2.07105 2.03232 2.09804 2.04295 2.03999 2.09379 1.97091 2.14696 1.99920 2.11122 1.99914 1.98360 2.15483 1.97661 2.10657 1.97131 2.01213 1.96334 1.91478 1.94356 1.87087 1.88938 1.87856 1.93205 1.96442 1.92500 1.88082 1.88270 1.87593 1.93505 1.79528 1.88330 1.95219 1.96545 1.92409 2.21260 2.02501 2.04556 2.10587 2.17610 2.00120 1.93870 1.93830 1.95415 1.85808 1.88474 1.88609 1.92507 1.93160 1.98173 1.85777 1.87511 1.88747 2.13571 1.98916 2.15796 2.19601 1.99415 2.09297 2.04865 2.17657 2.05789 2.12000 2.05151 2.11168 2.13574 2.06535 2.08209 1.94863 1.92282 1.94416 1.89904 1.84882 1.89810 2.07870 2.09916 2.10533 2.09025 2.09192 2.10101 1.63217 -2.56162 -0.52772 0.03950 -3.12944 0.06400 2.60085 -2.43984 0.09702 -2.44388 0.12653 0.04821 2.61862 0.71701 2.79778 -1.40757 -0.50162 1.57915 -2.62621 -3.03807 -0.95730 1.12053 -2.60481 -0.49877 1.59608 -1.38631 0.71973 2.81459 1.12955 -3.04759 -0.95274 2.33802 -0.14491 -0.14080 -2.62374 -2.58610 1.70430 -0.47404 -1.32879 2.96161 0.78327 1.15543 -0.83735 -3.01569 2.68340 -0.46444 -2.34518 0.79017 0.12340 -3.02444 -3.13581 0.01145 0.01209 -3.12384 2.12628 -2.09252 0.01760 -1.02044 1.04395 -3.12912 2.17298 -2.05903 0.06739 -0.96325 1.08793 -3.06884 0.20773 -2.94469 -2.96161 0.16915 3.13625 0.00764 0.00605 -3.12256 3.14000 -0.00287 -0.01173 3.12860 0.00380 -3.13627 3.13331 -0.00676 0.93806 3.05021 -1.12498 -2.19048 -0.07833 2.02966 0.00726 -3.13517 -3.13302 0.00773 -0.00827 3.13784 3.13179 -0.00529 0.00263 3.13968 -3.13811 -0.00106 0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -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 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00016 0.00016 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00012 0.00013 0.00013 -0.00003 0.00000 -0.00014 -0.00011 0.00027 0.00028 0.00029 0.00025 0.00026 0.00027 0.00034 0.00035 0.00035 0.00003 0.00006 0.00002 0.00004 0.00000 0.00002 0.00003 -0.00002 0.00001 -0.00004 0.00014 0.00015 0.00013 0.00019 0.00019 0.00018 -0.00004 -0.00003 -0.00005 -0.00009 -0.00008 -0.00010 0.00088 0.00087 0.00072 0.00071 0.00002 0.00011 0.00003 0.00012 -0.00006 -0.00007 -0.00007 -0.00008 0.00002 0.00003 -0.00005 -0.00005 -0.00075 -0.00075 -0.00073 -0.00066 -0.00067 -0.00065 0.00004 0.00003 0.00005 0.00004 -0.00005 -0.00002 -0.00006 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00016 -0.00007 0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00005 -0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00009 0.00005 -0.00005 0.00007 -0.00005 0.00001 -0.00002 0.00003 0.00003 0.00013 -0.00004 -0.00003 -0.00006 -0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00002 0.00012 -0.00008 -0.00007 -0.00002 0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00002 0.00007 -0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00007 0.00005 -0.00002 0.00001 -0.00003 0.00011 -0.00007 -0.00005 -0.00009 0.00004 0.00005 0.00000 -0.00008 0.00007 -0.00005 0.00008 -0.00003 -0.00003 -0.00002 0.00004 0.00010 0.00000 -0.00007 0.00001 0.00005 -0.00009 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00024 0.00023 0.00018 -0.00021 -0.00064 -0.00009 -0.00010 -0.00003 -0.00004 -0.00013 0.00001 0.00000 0.00014 0.00045 0.00042 0.00043 0.00042 0.00039 0.00040 0.00033 0.00030 0.00032 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00012 0.00009 0.00012 -0.00012 0.00004 -0.00019 -0.00003 0.00107 0.00110 0.00108 0.00101 0.00105 0.00102 0.00108 0.00112 0.00109 -0.00049 -0.00054 -0.00044 -0.00050 -0.00062 -0.00068 -0.00014 -0.00016 -0.00008 -0.00010 -0.00004 -0.00006 -0.00009 -0.00003 -0.00004 -0.00007 -0.00054 -0.00057 -0.00063 -0.00056 -0.00059 -0.00065 0.00307 0.00303 0.00265 0.00260 0.00010 0.00031 0.00015 0.00035 -0.00019 -0.00021 -0.00023 -0.00026 0.00005 0.00009 -0.00014 -0.00010 -0.00204 -0.00197 -0.00212 -0.00183 -0.00176 -0.00192 0.00011 0.00007 0.00014 0.00010 -0.00017 -0.00007 -0.00021 -0.00011 0.00009 -0.00002 0.00013 0.00002 2.85027 2.63540 2.38361 2.92538 2.93027 2.89197 2.88887 2.94717 2.85225 2.07506 2.80930 2.06946 2.08633 2.09104 2.09311 2.09140 2.08642 2.09165 2.08437 2.08309 2.58366 2.08037 2.87326 2.87064 2.09550 2.09534 2.08682 2.09484 2.09532 2.08152 2.83235 2.70954 2.69133 2.68512 2.86962 2.65654 2.06879 2.66629 2.07178 2.08516 2.08593 2.08555 2.67151 2.06935 2.07105 2.03231 2.09801 2.04286 2.04004 2.09374 1.97098 2.14691 1.99920 2.11120 1.99917 1.98363 2.15496 1.97657 2.10654 1.97125 2.01212 1.96330 1.91476 1.94358 1.87088 1.88941 1.87857 1.93203 1.96439 1.92503 1.88082 1.88270 1.87595 1.93516 1.79520 1.88323 1.95217 1.96547 1.92411 2.21263 2.02503 2.04551 2.10585 2.17616 2.00116 1.93872 1.93828 1.95414 1.85807 1.88476 1.88608 1.92512 1.93153 1.98179 1.85775 1.87512 1.88743 2.13582 1.98909 2.15792 2.19592 1.99419 2.09303 2.04865 2.17649 2.05797 2.11995 2.05159 2.11165 2.13571 2.06534 2.08214 1.94873 1.92282 1.94409 1.89905 1.84887 1.89801 2.07871 2.09916 2.10532 2.09026 2.09193 2.10099 1.63241 -2.56139 -0.52753 0.03929 -3.13008 0.06390 2.60075 -2.43987 0.09698 -2.44401 0.12654 0.04821 2.61876 0.71746 2.79820 -1.40714 -0.50120 1.57954 -2.62581 -3.03774 -0.95700 1.12085 -2.60478 -0.49877 1.59611 -1.38631 0.71970 2.81458 1.12968 -3.04750 -0.95262 2.33791 -0.14487 -0.14099 -2.62377 -2.58503 1.70540 -0.47296 -1.32778 2.96266 0.78429 1.15652 -0.83624 -3.01460 2.68291 -0.46498 -2.34562 0.78967 0.12277 -3.02512 -3.13595 0.01129 0.01201 -3.12394 2.12623 -2.09258 0.01752 -1.02047 1.04391 -3.12918 2.17244 -2.05960 0.06676 -0.96381 1.08733 -3.06949 0.21081 -2.94166 -2.95896 0.17176 3.13635 0.00795 0.00619 -3.12220 3.13981 -0.00308 -0.01196 3.12834 0.00385 -3.13618 3.13317 -0.00686 0.93602 3.04824 -1.12711 -2.19231 -0.08009 2.02774 0.00737 -3.13510 -3.13288 0.00783 -0.00844 3.13778 3.13157 -0.00539 0.00272 3.13967 -3.13799 -0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.013754 0.003313 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.282192e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 8 13 13 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 29 30 10 31 11 12 32 33 34 35 36 37 14 15 16 17 18 19 38 20 39 40 41 42 20 43 44 1.5082 1.3946 1.2613 1.548 1.5506 1.5304 1.5287 1.5596 1.5094 1.0981 1.4866 1.0951 1.104 1.1065 1.1076 1.1067 1.1041 1.1068 1.103 1.1023 1.3672 1.1009 1.5205 1.5191 1.1089 1.1088 1.1043 1.1085 1.1088 1.1015 1.4988 1.4339 1.4242 1.4209 1.5185 1.4058 1.0948 1.4109 1.0963 1.1034 1.1038 1.1036 1.4137 1.0951 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 23 23 24 3 3 3 26 26 27 1 1 1 4 4 29 5 5 10 9 9 11 10 10 10 32 32 33 10 10 10 35 35 36 1 1 2 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 40 40 41 16 16 20 17 17 19 1 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 22 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 4 29 30 29 30 30 10 31 31 11 12 12 32 33 34 33 34 34 35 36 37 36 37 37 2 14 14 15 16 16 17 18 18 19 38 38 20 39 39 40 41 42 41 42 42 20 43 43 19 44 44 116.4433 120.2087 117.0525 116.883 119.9654 112.9248 123.0119 114.5455 120.964 114.5424 113.6518 123.4626 113.2516 120.6973 112.9478 115.2865 112.4911 109.7087 111.3579 107.1932 108.2536 107.6334 110.6984 112.5528 110.2943 107.763 107.8708 107.4827 110.8701 102.8621 107.9049 111.8525 112.6118 110.2423 126.7725 116.0246 117.202 120.6576 124.6812 114.6605 111.0794 111.0566 111.9643 106.46 107.9877 108.0647 110.2981 110.6725 113.545 106.4422 107.4357 108.1439 122.3674 113.9706 123.6422 125.822 114.2565 119.9186 117.379 124.7084 117.9086 121.4668 117.543 120.9902 122.3687 118.336 119.2952 111.6481 110.1695 111.392 108.807 105.9297 108.753 119.1005 120.2731 120.6264 119.7626 119.858 120.3788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 21 21 3 3 3 5 5 5 21 21 21 3 3 4 4 22 22 5 5 31 31 9 9 9 12 12 12 9 9 9 11 11 11 1 1 2 2 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 38 38 15 15 39 39 16 16 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 8 8 8 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 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179.6937 0.438 0.3464 -178.9094 179.9086 -0.1642 -0.6719 179.2553 0.2178 -179.6948 179.5255 -0.3871 53.7471 174.7642 -64.4569 -125.505 -4.4879 116.291 0.4161 -179.6322 -179.5086 0.4431 -0.4737 179.7852 179.4381 -0.3029 0.1509 179.8906 -179.8007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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4.333261 1.530371 2.668791 2.625373 0.000000 5.107565 5.702846 1.528712 2.624114 2.666358 2.549817 0.000000 1.508217 2.756692 2.687104 1.509359 2.670688 3.141966 3.935171 0.000000 4.198711 4.293576 2.675215 2.647547 1.486637 3.920956 3.135659 3.896855 0.000000 4.846964 4.524078 3.924324 3.830078 2.552031 4.982153 4.438985 4.860092 1.367208 0.000000 6.090962 5.948844 5.150509 5.070915 3.929318 6.313079 5.324843 6.195164 2.510177 1.520451 0.000000 4.903982 3.910073 4.600757 4.450678 3.122116 5.318201 5.455028 5.109802 2.557425 1.519083 2.558667 0.000000 1.394627 1.261337 4.454404 3.298045 3.545349 4.873868 5.822121 2.468408 4.350263 4.649307 5.947702 4.278485 0.000000 2.426891 2.435580 5.823388 4.570631 4.761468 6.352527 7.106548 3.815023 5.250051 5.271567 6.350067 4.768514 1.498799 0.000000 2.917665 3.752146 6.499979 5.080620 5.477621 7.242272 7.608547 4.421561 5.758968 5.805305 6.656376 5.553280 2.611106 1.433850 0.000000 3.685180 2.800705 6.741665 5.669167 5.593277 7.091367 8.102916 4.917567 6.048440 5.825628 6.880586 4.968512 2.455334 1.424211 2.474142 0.000000 4.328416 4.869828 7.869746 6.473397 6.763126 8.607931 8.964719 5.834033 6.904617 6.751591 7.432722 6.366071 3.863134 2.439008 1.420905 2.797784 0.000000 2.764454 4.426543 6.162754 4.638288 5.344199 7.086919 7.059010 4.118538 5.573979 5.873878 6.630708 6.010671 3.175889 2.615613 1.518532 3.900851 2.518884 0.000000 4.883437 4.204218 8.070454 6.944111 6.862214 8.483417 9.383966 6.219022 7.152967 6.780062 7.643445 5.883733 3.778311 2.468757 2.873554 1.405764 2.443273 4.389703 0.000000 5.139569 5.065919 8.568560 7.288029 7.372940 9.162714 9.769771 6.604037 7.532587 7.199416 7.899224 6.527141 4.328737 2.836837 2.481192 2.430587 1.410936 3.841111 1.413697 0.000000 2.835463 4.282791 2.239302 1.098075 2.249583 3.564840 2.726054 2.194026 2.793158 4.005533 4.999432 4.884662 3.852955 4.904424 5.112686 6.135394 6.473059 4.378395 7.303201 7.446332 0.000000 3.274192 2.551498 2.223627 2.227842 1.095114 2.702973 3.552258 2.782762 2.190932 2.777830 4.286466 2.769887 3.104329 4.359187 5.319666 4.968244 6.551461 5.480448 6.280353 6.973269 3.119558 0.000000 4.100379 3.515625 2.203088 2.869608 2.742694 1.104036 3.517550 2.906891 4.156358 5.031625 6.477654 5.058295 4.236657 5.719741 6.755096 6.315300 8.076664 6.804956 7.718628 8.505555 3.922365 2.393189 0.000000 5.482125 5.057908 2.169933 3.562924 3.131536 1.106531 2.761109 4.199454 4.188360 5.132535 6.374697 5.455789 5.730866 7.183102 8.127116 7.814483 9.460459 8.031250 9.196562 9.944947 4.392366 3.159202 1.779195 0.000000 4.846239 4.991412 2.191695 3.124713 3.521721 1.107623 2.859945 3.369037 4.818509 5.970970 7.266977 6.371054 5.420020 6.908308 7.722738 7.723762 9.118366 7.443971 9.118105 9.744709 3.885522 3.691711 1.792143 1.787116 0.000000 5.966984 6.237019 2.181227 3.508662 3.102567 2.853481 1.106717 4.823109 3.347106 4.478049 5.251635 5.476510 6.514356 7.799800 8.389708 8.681893 9.712223 7.945625 9.963453 10.431007 3.708194 3.859398 3.831692 2.615514 3.297755 0.000000 5.129154 6.001781 2.202423 2.743530 2.866885 3.518785 1.104090 4.176746 2.902109 4.198439 4.859735 5.424652 5.925560 7.062728 7.377582 8.144319 8.689176 6.689341 9.343344 9.586008 2.422100 3.914003 4.380834 3.807155 3.843701 1.785890 0.000000 5.526615 6.303745 2.176196 3.146076 3.569931 2.768096 1.106849 4.214851 4.196481 5.522594 6.407456 6.501672 6.385919 7.712776 8.177153 8.763758 9.567344 7.526661 10.066766 10.427610 3.188820 4.383444 3.816230 3.036237 2.629500 1.789344 1.782803 0.000000 2.057178 3.698444 3.274572 2.175811 3.597406 3.654247 4.270341 1.103007 4.761113 5.814979 7.072378 6.172403 3.256024 4.438660 4.824582 5.620216 6.220183 4.277570 6.851626 7.105476 2.500560 3.840401 3.563576 4.754991 3.549320 5.265355 4.473093 4.287499 0.000000 2.124170 2.356412 2.842426 2.184652 2.894595 2.756522 4.265107 1.102326 4.295210 5.159183 6.604747 5.163066 2.547172 4.012357 4.901046 4.861758 6.259308 4.884697 6.233284 6.831200 3.116498 2.640687 2.187952 3.778926 3.014893 5.004054 4.739773 4.526160 1.809173 0.000000 4.740674 5.227905 2.888339 2.925673 2.204126 4.306675 2.808042 4.345486 1.100879 2.111224 2.666129 3.527641 5.138382 6.004113 6.319453 6.928241 7.469485 5.889197 7.991628 8.232441 2.703542 3.137804 4.770775 4.549835 5.060837 3.041386 2.235744 3.834229 5.028694 4.904434 0.000000 6.987229 6.566568 5.751604 5.889244 4.589258 6.764968 5.881418 7.020571 3.253148 2.180412 1.108890 2.828545 6.728355 7.149601 7.564818 7.526699 8.288807 7.652801 8.265599 8.625307 5.924049 4.818089 6.919165 6.657749 7.768923 5.611778 5.524814 6.978305 7.943813 7.311310 3.458491 0.000000 6.195466 6.115362 5.914323 5.582028 4.582833 7.106127 6.191665 6.554929 3.241970 2.180058 1.108802 2.838328 5.970453 6.106870 6.259056 6.580740 6.860266 6.295643 7.166115 7.296369 5.438987 4.864442 7.175958 7.271340 8.046145 6.235152 5.657846 7.250434 7.417340 7.022459 3.433831 1.776471 0.000000 6.365927 6.556299 5.108005 5.077980 4.120531 6.400147 4.981768 6.348052 2.635096 2.187981 1.104299 3.517581 6.454255 6.926243 7.101864 7.620537 7.941279 6.842133 8.412581 8.559975 4.813872 4.719832 6.736671 6.463185 7.262447 4.913653 4.347540 6.014223 7.110758 6.874409 2.314883 1.790370 1.791173 0.000000 5.054504 4.135284 5.460115 5.053394 3.922652 6.242373 6.332750 5.562043 3.295486 2.169060 2.791360 1.108539 4.308203 4.436314 5.086977 4.515200 5.697906 5.676593 5.219562 5.773364 5.376224 3.586474 5.918456 6.476558 7.257764 6.446073 6.189175 7.366170 6.594758 5.694398 4.171928 3.130934 2.617378 3.814455 0.000000 5.922150 4.696661 5.197495 5.308809 3.853051 5.753350 5.957207 6.013851 3.265317 2.173997 2.851472 1.108791 5.237483 5.738040 6.588755 5.767538 7.332319 7.108911 6.626577 7.365676 5.796404 3.436408 5.502082 5.686819 6.848716 5.779991 6.008220 7.019672 7.090621 5.949129 4.160889 2.672602 3.238190 3.853249 1.775975 0.000000 4.238311 2.919033 4.162195 3.976243 2.731807 4.663063 5.266460 4.396274 2.740384 2.204025 3.526812 1.101492 3.492392 4.168187 5.164613 4.331958 6.077157 5.717940 5.410291 6.199039 4.611740 2.047837 4.227711 4.891146 5.698157 5.379623 5.405982 6.232296 5.492233 4.285172 3.828861 3.862675 3.835766 4.374127 1.781539 1.789791 0.000000 3.946658 2.393080 6.541522 5.672203 5.431714 6.691239 7.974268 4.924761 6.008714 5.770831 6.938769 4.743970 2.576763 2.160744 3.449398 1.094753 3.892113 4.771923 2.181618 3.432866 6.308643 4.635122 5.817329 7.328723 7.364017 8.462867 8.149858 8.641709 5.718706 4.637646 6.981760 7.471900 6.766633 7.742432 4.442602 5.409339 3.961626 0.000000 5.008353 5.851220 8.528182 7.075791 7.464016 9.368999 9.511842 6.499575 7.503502 7.375696 7.910325 7.139595 4.766088 3.431176 2.167879 3.894078 1.096334 2.678704 3.432910 2.169441 6.921376 7.373502 8.916879 10.246344 9.834889 10.299948 9.134151 10.083441 6.770793 7.043984 7.945868 8.811512 7.263130 8.322370 6.436188 8.125316 6.950284 4.988404 0.000000 2.534455 4.272103 5.367657 3.875220 4.518225 6.444805 6.151510 3.687665 4.607093 4.971386 5.682685 5.312146 3.109611 2.920649 2.181692 4.262149 3.291794 1.103434 4.923475 4.528211 3.494403 4.807341 6.287306 7.338002 6.859830 7.012294 5.703735 6.681518 3.954374 4.565835 4.837586 6.736085 5.417635 5.813587 5.071615 6.419978 5.123768 5.005548 3.502486 0.000000 3.855426 5.491769 7.112761 5.589991 6.289061 8.113242 7.893068 5.161463 6.358849 6.583755 7.149489 6.779631 4.248767 3.502801 2.163389 4.634156 2.575127 1.103821 4.838892 3.985353 5.191938 6.488713 7.878645 9.049168 8.452698 8.784749 7.415960 8.349854 5.234870 5.968771 6.570504 8.188553 6.689780 7.301769 6.335844 7.869034 6.603895 5.601992 2.261914 1.794799 0.000000 2.513652 4.475604 6.038042 4.496747 5.467848 6.840238 6.949171 3.732472 5.937531 6.438357 7.323677 6.612518 3.235416 2.982394 2.178628 4.308268 3.234762 1.103607 4.924706 4.485930 4.268517 5.617841 6.563205 7.858318 7.043943 7.912833 6.664909 7.267660 3.640762 4.501834 6.221848 8.349944 7.114300 7.476866 6.418482 7.708488 6.188204 5.078290 3.409056 1.761806 1.794334 0.000000 5.831364 4.831862 8.839040 7.813671 7.608573 9.146985 10.189602 7.089494 7.894444 7.412755 8.253148 6.353183 4.629380 3.458960 3.968592 2.174254 3.440310 5.484606 1.095050 2.185169 8.246388 6.926508 8.315976 9.792248 9.815857 10.702392 10.203312 10.896945 7.762794 6.985221 8.791193 8.766696 7.766605 9.101313 5.664068 6.956959 5.878795 2.521503 4.342495 6.000417 5.908834 6.002255 0.000000 6.214489 6.135016 9.642515 8.356813 8.420899 10.253182 10.820303 7.688830 8.503566 8.089640 8.673737 7.392008 5.424394 3.932697 3.465339 3.428766 2.175206 4.694046 2.183278 1.095951 8.474336 8.025693 9.591913 11.023912 10.840607 11.472826 10.600076 11.489621 8.162900 7.923697 9.181396 9.366112 7.981034 9.344812 6.554758 8.178368 7.136833 4.349062 2.493016 5.417872 4.634240 5.354984 2.525798 0.000000 0.4845386 0.1952647 0.1693749 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= 241 241 241 242 242 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 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= 12633 LenP2D= 39501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.06D-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= 239 239 239 239 239 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -849.106962718639 -849.272961552389 -0.165998833750 -849.416544999155 -0.143583446766 -848.283863018472 1.132681980683 -849.452279435902 -1.168416417430 -849.569576834483 -0.117297398581 -849.572790535881 -0.003213701398 -849.573274156153 -0.000483620272 -849.573432471614 -0.000158315461 -849.573441060099 -0.000008588485 -849.573974857422 -0.000533797323 -849.573975032181 -0.000000174758 -849.573975236022 -0.000000203841 -849.573975455843 -0.000000219820 -849.573975498563 -0.000000042721 -849.573975500399 -0.000000001835 -849.573975500643 -0.000000000244 -849.573975500708 -0.000000000065 -849.573975500710 -0.000000000002 -849.573975501 19 8.462253563035e+02 -5.108948673687e+03 1.847349649412e+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. 4.02649820e-01 -3.21041860e-01 -4.16724443e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013158666 -0.005756499 -0.016542250 0.020862449 0.025404509 0.060934341 0.002743941 0.004828083 -0.002961938 -0.001806564 0.007982124 -0.001955506 -0.006744715 -0.002438005 0.009575869 -0.004270238 0.004778568 0.004331901 0.001993159 -0.006116081 -0.001980969 0.003869363 0.009280306 -0.005529928 -0.005861102 0.007885540 -0.011238712 0.005467318 -0.014195624 0.002124689 -0.000240284 -0.007427420 -0.002721353 0.001757895 0.009867181 0.006582120 -0.020460562 -0.018913203 -0.041969309 -0.001513722 0.003269872 0.004760111 -0.000325981 -0.003850187 -0.004853380 0.001463125 0.007562678 0.005644970 0.002894351 -0.002354324 -0.002021033 0.016049692 -0.001987812 -0.007868105 -0.009416902 0.002032044 0.002842101 -0.012039666 -0.005018881 0.001419644 0.003523899 -0.002945438 0.000895943 0.004331858 0.004794673 -0.005150166 -0.002151572 0.000572266 0.002639852 0.004972304 -0.001221766 0.003311960 0.002066505 0.005571112 -0.004474106 0.005063436 -0.000196088 0.004140498 -0.001137040 -0.003962439 -0.002139714 0.001458254 0.005610041 -0.003865355 0.005237924 0.001985464 0.001543689 0.000874574 -0.001688674 -0.002745098 0.000062029 -0.007942769 -0.004828207 0.006189004 -0.001542053 0.001912694 -0.000946054 -0.003440788 0.005445083 -0.002460303 -0.000642969 -0.004914428 -0.003378179 0.001239791 0.004367033 0.002999313 -0.004722737 0.001703699 0.000633357 0.003988242 0.000034010 0.000413148 0.002403881 0.001153564 0.001143513 -0.004489792 -0.001978816 0.002366768 -0.001062824 0.001954636 -0.003359228 -0.005037279 -0.000677052 -0.001364302 -0.001718264 0.001347187 -0.004397618 0.001863504 0.001695560 -0.003404481 -0.002247963 0.000054271 0.060934341 0.008925070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -849.593486293253 -849.593503874082 -0.000017580830 -849.593503815326 0.000000058756 -849.593503909586 -0.000000094259 -849.593503929867 -0.000000020282 -849.593503932238 -0.000000002371 -849.593503932369 -0.000000000131 -849.593503932376 -0.000000000006 -849.593503932 8 8.451472666864e+02 -5.048585821521e+03 1.817957672612e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798102 -18.750188 -10.023167 -9.951191 -9.928106 -9.923822 -9.918769 -9.914161 -9.909124 -9.908631 -9.907597 -9.904690 -9.897479 -9.896937 -9.885817 -9.885280 -9.884916 -9.882917 -9.879477 -9.874968 -0.997440 -0.918799 -0.793384 -0.784734 -0.718471 -0.705695 -0.694101 -0.670709 -0.649361 -0.622802 -0.619163 -0.611333 -0.605349 -0.567938 -0.537284 -0.520151 -0.497385 -0.482655 -0.469149 -0.455667 -0.431894 -0.425100 -0.417783 -0.410304 -0.400495 -0.389945 -0.384731 -0.380540 -0.376380 -0.370878 -0.367812 -0.364351 -0.360053 -0.352292 -0.344646 -0.339648 -0.335498 -0.329333 -0.327365 -0.317013 -0.314910 -0.311902 -0.307739 -0.302989 -0.299022 -0.286485 -0.276767 -0.264553 -0.255038 -0.231373 -0.228964 -0.222559 -0.222339 -0.178859 -0.080091 -0.038133 -0.003496 0.005331 0.044117 0.083260 0.089427 0.096170 0.097687 0.101438 0.105915 0.106866 0.114003 0.117519 0.122459 0.131812 0.133649 0.134840 0.137286 0.142868 0.144833 0.148480 0.151581 0.156760 0.162126 0.168666 0.173844 0.179412 0.182021 0.183938 0.190914 0.195520 0.202061 0.209677 0.212938 0.216501 0.221458 0.222763 0.227521 0.234044 0.237968 0.239239 0.245149 0.250575 0.256681 0.262314 0.263918 0.276044 0.278199 0.287458 0.289387 0.297988 0.304979 0.309494 0.316887 0.318342 0.329873 0.336313 0.342717 0.347238 0.353053 0.360605 0.364858 0.371466 0.371964 0.377100 0.385153 0.392885 0.396131 0.400718 0.401805 0.404533 0.410560 0.414342 0.418142 0.422787 0.437455 0.448953 0.454465 0.461456 0.470965 0.472526 0.480183 0.486783 0.500122 0.507389 0.513259 0.527237 0.540784 0.547522 0.558982 0.565397 0.573410 0.589588 0.604346 0.621939 0.626551 0.639530 0.654829 0.668529 0.684233 0.693864 0.708264 0.738107 0.751322 0.761183 0.774231 0.806471 0.839879 0.874174 0.887036 0.891751 0.904852 0.913683 0.928377 0.947093 0.959859 0.972892 0.983431 0.988738 0.996398 1.007238 1.020687 1.044197 1.054662 1.067223 1.073453 1.081387 1.097254 1.109075 1.115829 1.119131 1.131279 1.137851 1.148618 1.155957 1.171416 1.176718 1.202477 1.209942 1.218166 1.232215 1.253229 1.281704 1.307425 1.309590 1.338056 1.385653 1.392482 1.423379 1.465109 1.474477 1.744935 1.822254 22.285387 22.388084 22.498940 22.503126 22.558939 22.571906 22.597583 22.616077 22.641274 22.645974 22.650671 22.665771 22.672314 22.680792 22.696084 22.700551 22.779063 22.782898 41.544693 41.582142 29.115213 29.116940 15.955902 15.958361 15.955884 15.953839 15.959280 15.955837 15.954272 15.955584 15.954739 15.956557 15.955892 15.957657 15.955497 15.956548 15.956570 15.955343 15.956434 15.956080 2.475568 2.801819 1.430638 1.501133 1.458133 1.560162 1.609778 1.554046 1.475270 1.486149 1.369937 1.354126 1.502375 1.587145 1.433244 1.588193 1.525450 1.342781 1.318858 1.258081 1.305628 1.316316 1.289916 1.259243 1.488248 1.230879 1.612438 1.234075 1.125026 0.896780 1.248216 1.333757 1.129838 1.193994 1.167554 1.207023 1.098218 1.119063 1.005305 1.234769 1.191866 1.293386 1.261570 1.437173 1.292763 1.996272 1.355190 1.211539 2.090346 1.457315 1.605648 1.476918 2.044182 1.287868 1.787465 1.414214 1.494217 1.880594 2.116506 1.125978 1.191587 1.241512 1.106261 1.483703 1.284057 1.260592 1.095794 1.209433 1.101319 1.033603 1.263308 1.187192 1.110937 1.113038 1.148129 1.267946 1.224992 1.076146 1.124458 1.032153 1.518166 1.305680 1.065711 1.072434 1.326391 1.120107 1.263929 1.293618 1.096749 1.202756 1.536415 1.317828 1.573586 1.332759 1.521480 1.540861 1.199049 1.365849 1.368647 1.392123 1.420614 1.428132 1.420741 1.476264 1.461682 1.441379 1.633121 1.541265 1.507705 1.617224 1.338961 1.542147 1.619661 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57.393832 57.387703 57.384184 57.393101 105.846892 105.838822 8.451472666864D+02 PT9982S 2017-12-14T19:14:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.242504 -0.216049 0.301569 -0.212549 -0.242074 -0.767582 -0.758588 -0.400878 -0.352353 0.410456 -0.834700 -0.826669 0.112711 0.214012 0.340324 -0.385514 -0.423082 -0.847397 -0.244849 -0.219883 0.236078 0.275236 0.229260 0.218848 0.212703 0.214581 0.230273 0.214908 0.227557 0.224794 0.224687 0.225199 0.224334 0.230035 0.236840 0.226599 0.237684 0.253014 0.242324 0.253849 0.223958 0.266015 0.235909 0.230915 0.00000 -9.92382 -9.91877 -9.91416 -9.90912 -9.90863 -9.90760 -9.90469 -9.89748 -9.89694 -9.88582 -9.88528 -9.88492 -9.88292 -9.87948 -9.87497 -0.99744 -0.91880 -0.79338 -0.78473 -0.71847 -0.70570 -0.69410 -0.67071 -0.64936 -0.62280 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1.17419 0.81427 0.72537 0.72524 0.93036 0.93153 0.87043 0.21892 0.22479 0.17046 1.17440 0.81416 0.75369 0.53129 0.86686 0.83509 0.91063 0.10382 0.10323 0.14788 1.17444 0.81412 0.75952 0.52050 0.87023 0.83432 0.89077 0.17940 0.15566 0.02164 0.51555 0.25059 0.51466 0.22318 0.51216 0.26274 0.50934 0.27074 0.50971 0.28094 0.50896 0.27083 0.51315 0.27595 0.50989 0.27598 0.51487 0.26247 0.51057 0.25712 0.51721 0.28920 0.50774 0.27768 0.50786 0.27577 0.51209 0.26342 0.50717 0.27573 0.50752 0.27694 0.51208 0.23478 0.51042 0.21654 0.51651 0.25267 0.50650 0.24964 0.51336 0.27631 0.50608 0.24837 0.51549 0.25041 0.51572 0.25430 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.275181 -0.290816 0.288829 -0.187539 -0.262263 -0.754502 -0.744565 -0.376151 -0.285412 0.359721 -0.795621 -0.802945 0.208453 0.081815 0.366017 -0.333995 -0.401690 -0.785574 -0.241039 -0.220614 0.233859 0.262156 0.225098 0.219919 0.209345 0.220210 0.210897 0.214133 0.222657 0.232307 0.193592 0.214575 0.216372 0.224497 0.217096 0.215540 0.253136 0.273043 0.230826 0.243859 0.210325 0.245553 0.234100 0.229978 0.00000 1.84103172e-02 -3.57272412e-01 -5.58348693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0468 -0.9081 -1.4192 1.6855 -111.8388 -117.1714 -115.9735 7.0018 -4.3527 -2.9326 3.1558 -2.1769 -0.9789 7.0018 -4.3527 -2.9326 -136.9366 23.7342 -53.4537 -35.3829 -18.3969 -8.9696 -45.0082 2.6934 -30.6423 -5.5085 -6028.7389 -1996.6912 -1423.1798 -312.6172 -6.7248 -457.9290 290.4127 96.8027 288.9710 -1272.8545 -1193.3111 -564.4432 94.7421 53.7273 -160.8170 0 -849.5935039 8.269E-9 7.241E-6 2.3462522,-1.6184616,-0.7277906,5.2056358,-3.23616,-2.1803082 C01 [X(C18H24O2)] 0.0184103 -0.3572724 -0.5583487 @ -0.000019931 0.000003888 0.000001682 -0.000001021 0.000005741 0.000000970 -0.000015324 0.000014104 0.000024589 -0.000010552 -0.000027052 -0.000026677 0.000000577 -0.000001675 0.000000714 0.000001675 0.000006453 -0.000015001 0.000010280 -0.000005221 -0.000008578 0.000018344 0.000009815 0.000012164 -0.000006594 -0.000004351 -0.000004116 -0.000000998 0.000021504 -0.000005850 0.000010618 -0.000008939 0.000008059 0.000005105 0.000001000 0.000002876 0.000000564 -0.000024773 -0.000002791 0.000004279 0.000012047 0.000009876 0.000000021 -0.000001042 -0.000000432 -0.000000857 0.000000693 -0.000000006 -0.000001167 -0.000000271 0.000001805 -0.000004873 -0.000004310 -0.000003601 0.000000346 -0.000002167 0.000001637 0.000004054 0.000002903 0.000005419 0.000005091 0.000003935 -0.000001281 0.000000019 0.000002516 -0.000000563 0.000000719 -0.000000617 -0.000003234 -0.000000300 -0.000001574 -0.000009023 -0.000002870 -0.000001152 -0.000003321 -0.000003680 0.000002189 -0.000004906 -0.000000889 0.000002241 -0.000001732 -0.000004272 -0.000001362 -0.000003963 -0.000002948 -0.000009855 -0.000003701 0.000000210 -0.000002166 -0.000005268 0.000000558 0.000001670 0.000002450 -0.000003687 0.000004791 0.000000103 0.000000210 0.000004876 -0.000002413 0.000001748 0.000002964 0.000005190 0.000003948 0.000003084 0.000001883 0.000001142 0.000004121 -0.000001388 0.000004316 0.000003165 -0.000001201 0.000001849 -0.000000139 -0.000000232 0.000000509 -0.000003007 0.000006827 0.000001000 0.000000781 0.000001999 0.000001378 -0.000007543 0.000008564 -0.000002506 -0.000008397 0.000004368 0.000002115 0.000001837 0.000002418 0.000001800 -0.000000706 0.000005685 248.19139999999987 AuxInfo=1/0/N:11,12,18,6,7,20,19,17,16,9,8,10,15,14,5,4,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,19.1/rA:44OO1CCCCCCC3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s4;s5;s9;s10;s10;s1s2;s13;s14;s14;s15;s15;s16;s17s19;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000233178 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:11,12,18,6,7,20,19,17,16,9,8,10,15,14,5,4,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,19.1/rA:44OO1CCCCCCC3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s4;s5;s9;s10;s10;s1s2;s13;s14;s14;s15;s15;s16;s17s19;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3633.inp" -scrdir="/scratch/" chk=000233178-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 000233178 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000168 0.000055 0.076494 0.026111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.059914e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.8873897736 248 576 248 74 74 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 0 248.19139999999987 AuxInfo=1/0/N:11,12,18,6,7,20,19,17,16,9,8,10,15,14,5,4,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,19.1/rA:44OO1CCCCCCC3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s4;s5;s9;s10;s10;s1s2;s13;s14;s14;s15;s15;s16;s17s19;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327961 0.000000 3.890008 4.222497 0.000000 2.484924 3.462197 1.548035 0.000000 3.314846 3.330904 1.550644 1.559556 0.000000 4.493058 4.333261 1.530371 2.668791 2.625373 0.000000 5.107565 5.702846 1.528712 2.624114 2.666358 2.549818 0.000000 1.508216 2.756692 2.687105 1.509359 2.670688 3.141966 3.935172 0.000000 4.198710 4.293575 2.675215 2.647547 1.486637 3.920956 3.135658 3.896855 0.000000 4.846963 4.524077 3.924324 3.830077 2.552031 4.982153 4.438985 4.860092 1.367208 0.000000 6.090962 5.948844 5.150510 5.070915 3.929318 6.313079 5.324844 6.195164 2.510177 1.520451 0.000000 4.903981 3.910073 4.600757 4.450678 3.122116 5.318201 5.455028 5.109802 2.557425 1.519083 2.558667 0.000000 1.394628 1.261336 4.454404 3.298045 3.545349 4.873868 5.822121 2.468409 4.350263 4.649307 5.947703 4.278485 0.000000 2.426891 2.435580 5.823388 4.570630 4.761468 6.352527 7.106547 3.815022 5.250051 5.271567 6.350067 4.768514 1.498799 0.000000 2.917664 3.752146 6.499979 5.080619 5.477621 7.242271 7.608547 4.421560 5.758968 5.805305 6.656377 5.553279 2.611105 1.433850 0.000000 3.685180 2.800705 6.741665 5.669167 5.593277 7.091367 8.102916 4.917567 6.048440 5.825628 6.880587 4.968512 2.455333 1.424211 2.474142 0.000000 4.328416 4.869828 7.869746 6.473397 6.763127 8.607931 8.964719 5.834033 6.904617 6.751592 7.432723 6.366071 3.863134 2.439009 1.420905 2.797784 0.000000 2.764454 4.426543 6.162755 4.638288 5.344199 7.086919 7.059010 4.118538 5.573979 5.873879 6.630709 6.010671 3.175890 2.615613 1.518532 3.900851 2.518884 0.000000 4.883438 4.204219 8.070455 6.944111 6.862215 8.483417 9.383966 6.219022 7.152968 6.780062 7.643446 5.883734 3.778311 2.468757 2.873554 1.405763 2.443274 4.389703 0.000000 5.139568 5.065919 8.568560 7.288029 7.372940 9.162713 9.769770 6.604037 7.532587 7.199416 7.899224 6.527140 4.328736 2.836837 2.481192 2.430587 1.410936 3.841111 1.413697 0.000000 2.835462 4.282790 2.239303 1.098075 2.249583 3.564840 2.726054 2.194025 2.793159 4.005533 4.999433 4.884662 3.852955 4.904423 5.112686 6.135394 6.473059 4.378395 7.303201 7.446332 0.000000 3.274192 2.551498 2.223627 2.227842 1.095114 2.702973 3.552258 2.782762 2.190932 2.777830 4.286466 2.769886 3.104329 4.359186 5.319666 4.968243 6.551461 5.480448 6.280353 6.973268 3.119558 0.000000 4.100379 3.515625 2.203087 2.869608 2.742693 1.104035 3.517550 2.906891 4.156357 5.031625 6.477654 5.058295 4.236657 5.719741 6.755096 6.315301 8.076664 6.804956 7.718629 8.505554 3.922365 2.393189 0.000000 5.482124 5.057907 2.169933 3.562925 3.131536 1.106532 2.761109 4.199455 4.188359 5.132535 6.374697 5.455788 5.730866 7.183101 8.127115 7.814482 9.460459 8.031251 9.196562 9.944946 4.392366 3.159202 1.779194 0.000000 4.846239 4.991412 2.191695 3.124713 3.521722 1.107623 2.859945 3.369038 4.818509 5.970970 7.266977 6.371054 5.420021 6.908308 7.722738 7.723763 9.118367 7.443972 9.118106 9.744709 3.885522 3.691711 1.792143 1.787116 0.000000 5.966984 6.237019 2.181227 3.508663 3.102567 2.853481 1.106718 4.823110 3.347106 4.478049 5.251636 5.476510 6.514357 7.799800 8.389708 8.681893 9.712223 7.945625 9.963454 10.431007 3.708195 3.859399 3.831692 2.615515 3.297755 0.000000 5.129154 6.001780 2.202422 2.743530 2.866885 3.518785 1.104090 4.176746 2.902109 4.198439 4.859735 5.424651 5.925561 7.062727 7.377582 8.144319 8.689176 6.689341 9.343344 9.586008 2.422100 3.914003 4.380833 3.807156 3.843701 1.785891 0.000000 5.526614 6.303744 2.176195 3.146076 3.569930 2.768095 1.106849 4.214850 4.196480 5.522594 6.407456 6.501671 6.385919 7.712775 8.177153 8.763757 9.567344 7.526661 10.066766 10.427609 3.188820 4.383444 3.816229 3.036238 2.629499 1.789344 1.782803 0.000000 2.057178 3.698444 3.274573 2.175811 3.597406 3.654247 4.270342 1.103007 4.761113 5.814979 7.072378 6.172402 3.256025 4.438660 4.824581 5.620216 6.220183 4.277570 6.851627 7.105476 2.500560 3.840401 3.563576 4.754991 3.549321 5.265356 4.473093 4.287499 0.000000 2.124170 2.356412 2.842426 2.184652 2.894595 2.756522 4.265107 1.102326 4.295210 5.159183 6.604748 5.163065 2.547172 4.012357 4.901046 4.861758 6.259308 4.884697 6.233284 6.831199 3.116498 2.640687 2.187952 3.778926 3.014894 5.004055 4.739773 4.526159 1.809173 0.000000 4.740673 5.227905 2.888340 2.925673 2.204127 4.306676 2.808042 4.345486 1.100879 2.111224 2.666129 3.527641 5.138383 6.004112 6.319453 6.928242 7.469485 5.889198 7.991629 8.232441 2.703543 3.137804 4.770775 4.549835 5.060838 3.041386 2.235744 3.834229 5.028695 4.904434 0.000000 6.987228 6.566568 5.751604 5.889244 4.589259 6.764967 5.881418 7.020572 3.253148 2.180412 1.108890 2.828545 6.728355 7.149601 7.564818 7.526698 8.288807 7.652802 8.265599 8.625307 5.924050 4.818089 6.919164 6.657749 7.768923 5.611778 5.524814 6.978305 7.943813 7.311310 3.458491 0.000000 6.195465 6.115361 5.914323 5.582027 4.582833 7.106126 6.191665 6.554929 3.241970 2.180058 1.108802 2.838328 5.970453 6.106869 6.259056 6.580740 6.860266 6.295643 7.166115 7.296368 5.438987 4.864442 7.175957 7.271339 8.046145 6.235152 5.657846 7.250434 7.417340 7.022458 3.433830 1.776471 0.000000 6.365926 6.556299 5.108005 5.077980 4.120531 6.400147 4.981768 6.348052 2.635096 2.187981 1.104299 3.517581 6.454255 6.926242 7.101864 7.620536 7.941279 6.842134 8.412581 8.559974 4.813872 4.719832 6.736670 6.463185 7.262447 4.913653 4.347540 6.014223 7.110758 6.874409 2.314882 1.790370 1.791173 0.000000 5.054503 4.135283 5.460115 5.053394 3.922652 6.242372 6.332749 5.562043 3.295486 2.169060 2.791360 1.108538 4.308202 4.436313 5.086977 4.515200 5.697907 5.676594 5.219563 5.773364 5.376224 3.586473 5.918456 6.476557 7.257764 6.446073 6.189175 7.366169 6.594758 5.694398 4.171928 3.130934 2.617378 3.814454 0.000000 5.922149 4.696660 5.197495 5.308808 3.853051 5.753350 5.957207 6.013851 3.265316 2.173997 2.851472 1.108791 5.237483 5.738039 6.588754 5.767538 7.332319 7.108911 6.626577 7.365675 5.796404 3.436407 5.502081 5.686818 6.848716 5.779991 6.008220 7.019672 7.090621 5.949128 4.160889 2.672602 3.238190 3.853248 1.775974 0.000000 4.238310 2.919032 4.162196 3.976243 2.731807 4.663063 5.266460 4.396275 2.740385 2.204026 3.526813 1.101492 3.492392 4.168187 5.164613 4.331958 6.077157 5.717941 5.410291 6.199039 4.611741 2.047836 4.227710 4.891146 5.698157 5.379623 5.405983 6.232296 5.492233 4.285172 3.828862 3.862676 3.835767 4.374127 1.781539 1.789791 0.000000 3.946658 2.393080 6.541522 5.672203 5.431715 6.691239 7.974268 4.924761 6.008715 5.770832 6.938770 4.743971 2.576762 2.160745 3.449398 1.094754 3.892113 4.771923 2.181618 3.432866 6.308643 4.635122 5.817330 7.328723 7.364018 8.462868 8.149858 8.641709 5.718706 4.637646 6.981761 7.471901 6.766633 7.742433 4.442603 5.409339 3.961626 0.000000 5.008353 5.851220 8.528182 7.075791 7.464016 9.368999 9.511842 6.499575 7.503502 7.375696 7.910325 7.139595 4.766087 3.431177 2.167879 3.894077 1.096333 2.678704 3.432910 2.169441 6.921376 7.373501 8.916879 10.246343 9.834889 10.299948 9.134151 10.083441 6.770793 7.043984 7.945868 8.811512 7.263129 8.322370 6.436188 8.125316 6.950284 4.988404 0.000000 2.534455 4.272103 5.367657 3.875220 4.518225 6.444805 6.151510 3.687666 4.607093 4.971387 5.682686 5.312146 3.109612 2.920649 2.181692 4.262150 3.291794 1.103435 4.923476 4.528211 3.494403 4.807341 6.287306 7.338002 6.859830 7.012294 5.703735 6.681518 3.954374 4.565835 4.837587 6.736086 5.417635 5.813587 5.071615 6.419978 5.123768 5.005549 3.502486 0.000000 3.855425 5.491768 7.112761 5.589991 6.289061 8.113241 7.893068 5.161463 6.358849 6.583755 7.149490 6.779630 4.248767 3.502801 2.163389 4.634156 2.575128 1.103821 4.838892 3.985353 5.191937 6.488713 7.878645 9.049168 8.452698 8.784749 7.415960 8.349853 5.234870 5.968771 6.570504 8.188553 6.689780 7.301769 6.335845 7.869034 6.603896 5.601992 2.261915 1.794799 0.000000 2.513653 4.475605 6.038042 4.496747 5.467848 6.840238 6.949170 3.732472 5.937531 6.438357 7.323677 6.612518 3.235417 2.982395 2.178628 4.308268 3.234763 1.103606 4.924706 4.485930 4.268516 5.617841 6.563205 7.858318 7.043944 7.912833 6.664908 7.267660 3.640762 4.501834 6.221848 8.349944 7.114299 7.476866 6.418482 7.708488 6.188204 5.078290 3.409056 1.761806 1.794333 0.000000 5.831364 4.831862 8.839040 7.813670 7.608574 9.146985 10.189602 7.089494 7.894444 7.412755 8.253148 6.353183 4.629380 3.458961 3.968592 2.174254 3.440311 5.484606 1.095050 2.185169 8.246387 6.926507 8.315976 9.792247 9.815857 10.702392 10.203312 10.896945 7.762793 6.985221 8.791193 8.766696 7.766605 9.101313 5.664068 6.956959 5.878795 2.521502 4.342495 6.000417 5.908835 6.002255 0.000000 6.214489 6.135016 9.642516 8.356813 8.420900 10.253182 10.820303 7.688830 8.503566 8.089640 8.673738 7.392009 5.424393 3.932698 3.465339 3.428766 2.175206 4.694046 2.183278 1.095951 8.474336 8.025692 9.591913 11.023912 10.840607 11.472827 10.600076 11.489620 8.162900 7.923697 9.181397 9.366113 7.981034 9.344812 6.554758 8.178368 7.136833 4.349062 2.493016 5.417872 4.634240 5.354984 2.525799 0.000000 C18H24O2 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 0 248.19139999999987 AuxInfo=1/0/N:11,12,18,6,7,20,19,17,16,9,8,10,15,14,5,4,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,19.1/rA:44OO1CCCCCCC3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s4;s5;s9;s10;s10;s1s2;s13;s14;s14;s15;s15;s16;s17s19;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4845386 0.1952647 0.1693749 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= 12633 LenP2D= 39501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.06D-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= 238 238 238 239 239 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -849.147178874506 -849.298726361689 -0.151547487184 -849.374378974357 -0.075652612668 -848.630663507172 0.743715467186 -849.528307299719 -0.897643792548 -849.589431881274 -0.061124581555 -849.593295993262 -0.003864111988 -849.593497089430 -0.000201096168 -849.593541061890 -0.000043972460 -849.593545095803 -0.000004033913 -849.593533110072 0.000011985730 -849.593533017759 0.000000092313 -849.593533501902 -0.000000484144 -849.593533743418 -0.000000241516 -849.593533798957 -0.000000055538 -849.593533801355 -0.000000002399 -849.593533801515 -0.000000000160 -849.593533801540 -0.000000000024 -849.593533802 18 8.451472448574e+02 -5.048585808081e+03 1.817957639648e+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=484410952. 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= 1.29D-14 1.00D-09 XBig12= 3.45D+02 9.71D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 8.65D+01 1.67D+00. 132 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.85D-01 7.48D-02. 132 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 6.02D-05 6.42D-04. 68 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.01D-08 1.21D-05. 3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.77D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 8.07D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 601 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.340 -37.715 187.877 2.646 -10.289 181.084 381.409 -84.990 317.430 -5.334 -42.027 367.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4142.700S 2017-12-14T19:41:06.000+01:00 -18.79812 -18.75019 -10.02317 -9.95118 -9.92812 -9.92383 -9.91876 -9.91416 -9.90913 -9.90864 -9.90760 -9.90469 -9.89747 -9.89693 -9.88581 -9.88527 -9.88491 -9.88291 -9.87947 -9.87497 -0.99744 -0.91880 -0.79338 -0.78474 -0.71847 -0.70570 -0.69411 -0.67071 -0.64936 -0.62280 -0.61916 -0.61133 -0.60534 -0.56794 -0.53729 -0.52015 -0.49738 -0.48265 -0.46915 -0.45567 -0.43190 -0.42510 -0.41778 -0.41030 -0.40050 -0.38995 -0.38473 -0.38054 -0.37638 -0.37087 -0.36781 -0.36435 -0.36005 -0.35229 -0.34464 -0.33965 -0.33549 -0.32933 -0.32736 -0.31701 -0.31491 -0.31190 -0.30774 -0.30299 -0.29902 -0.28649 -0.27676 -0.26455 -0.25504 -0.23138 -0.22896 -0.22257 -0.22234 -0.17885 -0.08010 -0.03814 -0.00349 0.00532 0.04412 0.08325 0.08943 0.09617 0.09769 0.10145 0.10592 0.10687 0.11400 0.11753 0.12246 0.13182 0.13366 0.13484 0.13728 0.14288 0.14483 0.14848 0.15158 0.15677 0.16213 0.16867 0.17385 0.17942 0.18202 0.18394 0.19092 0.19555 0.20207 0.20968 0.21294 0.21651 0.22145 0.22275 0.22752 0.23404 0.23797 0.23924 0.24517 0.25059 0.25669 0.26232 0.26393 0.27604 0.27820 0.28747 0.28941 0.29800 0.30498 0.30949 0.31690 0.31835 0.32990 0.33632 0.34271 0.34724 0.35307 0.36062 0.36485 0.37145 0.37196 0.37711 0.38514 0.39295 0.39613 0.40071 0.40181 0.40452 0.41054 0.41433 0.41815 0.42278 0.43745 0.44896 0.45446 0.46145 0.47094 0.47253 0.48020 0.48677 0.50010 0.50736 0.51323 0.52722 0.54081 0.54749 0.55899 0.56537 0.57344 0.58957 0.60433 0.62193 0.62654 0.63952 0.65485 0.66853 0.68422 0.69386 0.70823 0.73809 0.75128 0.76115 0.77425 0.80648 0.83986 0.87418 0.88704 0.89175 0.90486 0.91368 0.92838 0.94710 0.95986 0.97289 0.98346 0.98874 0.99641 1.00724 1.02068 1.04419 1.05466 1.06723 1.07345 1.08140 1.09726 1.10907 1.11584 1.11913 1.13128 1.13785 1.14863 1.15597 1.17142 1.17672 1.20248 1.20993 1.21817 1.23220 1.25324 1.28169 1.30742 1.30959 1.33806 1.38566 1.39248 1.42337 1.46509 1.47447 1.74495 1.82226 22.28538 22.38809 22.49894 22.50312 22.55894 22.57191 22.59758 22.61608 22.64128 22.64598 22.65068 22.66578 22.67232 22.68079 22.69608 22.70056 22.77906 22.78290 41.54469 41.58214 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.275179 -0.290890 0.288757 -0.187769 -0.262324 -0.754399 -0.744569 -0.375931 -0.285147 0.359715 -0.795615 -0.802998 0.208700 0.081540 0.366206 -0.333963 -0.401768 -0.785596 -0.241037 -0.220576 0.233960 0.262120 0.225080 0.219896 0.209324 0.220192 0.210885 0.214127 0.222625 0.232267 0.193528 0.214572 0.216346 0.224494 0.217091 0.215565 0.253115 0.272967 0.230870 0.243886 0.210325 0.245556 0.234091 0.229963 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 C C C C C C C C C C C C C C C C C C -0.275179 -0.290890 0.288757 0.046192 -0.000204 -0.100100 -0.099366 0.078962 -0.091618 0.359715 -0.140203 -0.117227 0.208700 0.081540 0.366206 -0.060996 -0.170899 -0.085829 -0.006947 0.009387 0.00000 -1.99638850e-02 -4.26934101e-02 6.61211109e-01 2.41340255e+02 -3.77153922e+01 1.87877473e+02 2.64644141e+00 -1.02891519e+01 1.81084426e+02 -10.1393 -0.0010 -0.0004 0.0002 1.8655 10.3770 12.4914 17.6702 23.0055 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 9.9808 17.3215 22.9702 33.8544 62.2899 83.0276 112.6735 118.7615 124.9166 135.1005 149.9568 178.9158 185.4165 190.3043 204.2788 216.2528 243.3616 262.8784 275.8399 304.1234 326.5467 334.8456 352.7650 366.7046 390.8397 422.1484 438.6006 444.2657 464.6547 492.3495 504.2797 517.1441 536.6474 556.6343 648.3018 677.4629 682.0085 736.7477 739.5382 789.5479 798.9703 812.8374 821.7758 856.7801 865.8622 884.5870 886.6785 950.3120 952.4065 964.2884 974.1040 974.7412 992.6358 995.5656 1002.5321 1011.2236 1030.1430 1041.7445 1045.9443 1047.0302 1062.9080 1080.6616 1093.9693 1115.5545 1127.1655 1130.8303 1174.9682 1176.4722 1199.5735 1211.6230 1233.6754 1234.2258 1266.3110 1285.9253 1292.4971 1324.5954 1345.3771 1372.4063 1376.4409 1389.5004 1391.3450 1402.0606 1402.3880 1404.1801 1425.9703 1430.1669 1450.0825 1456.1957 1458.1623 1466.1765 1468.7870 1468.9418 1471.0442 1475.5784 1477.0980 1479.2870 1486.5873 1489.1624 1568.3888 1591.7798 1614.8293 1686.7976 2953.2336 2961.3136 2967.2647 2971.1074 2992.4394 3023.0959 3027.0973 3031.5445 3051.6027 3056.4793 3070.8115 3074.4373 3078.5211 3080.6940 3081.5662 3089.5604 3090.4193 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