Gaussian 09 GINC-KIMIK2131 CBGUSER 000071694 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:10,11,19,20,12,17,18,7,8,9,13,5,6,15,16,14,4,3,2,1/E:(1,2)(8,9)(12,13)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,19.1/rA:43OO1ONCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s5;s6;s9;s1s12;s1s2;s14;s3s15;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7464.inp" -scrdir="/scratch/" chk=000071694.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000071694 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 13 14 14 16 43 5 6 9 7 10 21 8 11 22 8 23 24 25 26 12 27 28 29 30 31 32 33 34 13 35 36 37 38 15 16 17 18 19 39 20 40 20 41 42 1.421 1.362 1.2213 1.363 0.9726 1.4693 1.4698 1.455 1.5247 1.5324 1.0961 1.5338 1.525 1.0982 1.5237 1.0979 1.0947 1.0965 1.0954 1.5253 1.0962 1.0966 1.0952 1.0942 1.0957 1.0954 1.0959 1.0946 1.5226 1.0966 1.0953 1.0961 1.0964 1.4848 1.3806 1.3812 1.3948 1.3949 1.0859 1.3949 1.0868 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 5 5 6 4 4 4 7 7 10 4 4 4 8 8 11 5 5 5 8 8 23 6 6 6 7 7 25 4 4 4 12 12 27 5 5 5 29 29 30 6 6 6 32 32 33 9 9 9 13 13 35 1 1 1 12 12 37 1 1 2 14 14 16 3 3 15 15 15 19 16 16 20 17 17 20 18 18 19 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 14 43 6 9 9 7 10 21 10 21 21 8 11 22 11 22 22 8 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 2 15 15 16 17 17 15 18 18 19 39 39 20 40 40 20 41 41 19 42 42 116.0792 109.0689 107.314 114.7646 113.7591 100.9607 116.0875 110.9796 111.4874 108.3289 108.6262 104.4376 111.9933 111.0719 111.6802 108.5081 109.0523 104.6282 109.8944 113.5908 109.099 112.0074 107.5622 105.3877 109.7903 113.565 109.8662 110.5177 107.6969 110.31 111.537 109.5908 111.3375 107.6494 106.2503 112.2754 111.7887 110.1281 107.9755 107.3698 107.064 110.4353 111.4479 111.5411 107.7649 107.5205 107.9605 111.5255 110.2358 110.87 109.1215 107.3783 107.581 108.8682 109.5238 109.8047 109.4409 110.2187 108.9712 125.9534 110.7864 123.2601 119.8668 118.0849 122.0482 121.8844 119.1318 118.9838 118.9654 122.663 118.365 120.0008 120.8097 119.1895 120.0002 120.0161 119.9833 120.0015 120.0155 119.9829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 14 14 14 13 13 43 43 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 10 10 10 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 11 11 11 22 22 22 4 4 4 8 8 8 22 22 22 5 5 5 23 23 23 24 24 24 4 4 4 27 27 27 28 28 28 9 9 9 35 35 35 36 36 36 1 1 2 2 14 14 17 17 14 14 16 16 3 3 15 15 15 15 39 39 16 16 40 40 17 17 41 41 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 14 14 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 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 19 19 19 19 20 20 20 20 20 20 20 20 12 37 38 2 15 15 18 7 10 21 7 10 21 8 11 22 8 11 22 12 27 28 12 27 28 8 23 24 8 23 24 8 23 24 29 30 31 29 30 31 29 30 31 7 25 26 7 25 26 7 25 26 32 33 34 32 33 34 32 33 34 6 25 26 6 25 26 6 25 26 13 35 36 13 35 36 13 35 36 1 37 38 1 37 38 1 37 38 16 17 16 17 3 18 3 18 19 39 19 39 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 179.9944 -60.3771 59.2465 0.0104 -179.9392 -179.9784 -0.0577 -42.0323 78.6481 -156.6978 -169.5179 -48.8374 75.8167 30.3429 151.3668 -86.4316 158.4131 -80.5629 41.6387 -61.4323 62.8431 -179.7837 174.431 -61.2936 56.0796 36.7474 -80.2582 159.1985 -87.1432 155.8512 35.3079 153.3845 36.3788 -84.1645 -53.5297 67.9975 -173.1157 61.3213 -177.1515 -58.2648 -179.3828 -57.8556 61.0311 -5.8864 -124.1555 115.2207 -127.1181 114.6128 -6.011 112.6488 -5.6203 -126.2441 -175.0182 -55.2688 65.4789 -58.2791 61.4703 -177.782 61.6345 -178.6161 -57.8684 -19.1742 99.044 -142.249 98.3776 -143.4042 -24.6972 -142.6516 -24.4334 94.2736 -179.1089 -57.73 61.2875 56.501 177.8799 -63.1026 -59.5746 61.8044 -179.1782 -60.639 179.681 59.8542 177.3369 57.6569 -62.17 61.0102 -58.6698 -178.4967 -150.1332 29.9492 29.9156 -150.002 0.0234 -179.8973 179.9377 0.0169 179.9031 0.8539 -0.0126 -179.0619 -179.9283 0.0434 -0.0053 179.9663 -0.0033 -179.781 179.0871 -0.6906 -0.0101 179.9487 -179.9823 -0.0234 0.0145 -179.9444 179.7922 -0.1666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11867 LenP2D= 37257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.84D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00126 0.00330 0.00416 0.00435 0.00538 0.00826 0.01021 0.01410 0.01637 0.01891 0.02097 0.02146 0.02157 0.02158 0.02160 0.02171 0.02208 0.02258 0.02265 0.02377 0.02808 0.03261 0.03666 0.04153 0.04267 0.04500 0.04630 0.04902 0.05018 0.05245 0.05402 0.05482 0.05541 0.05574 0.05610 0.05659 0.05688 0.05784 0.06130 0.06339 0.06539 0.06839 0.07055 0.07228 0.08418 0.09332 0.10037 0.11130 0.11678 0.12208 0.12923 0.13664 0.14329 0.15573 0.15952 0.15995 0.16001 0.16003 0.16009 0.16027 0.16041 0.16067 0.16126 0.16232 0.16830 0.18475 0.19600 0.21443 0.21588 0.22130 0.22363 0.22532 0.23092 0.23827 0.24777 0.25292 0.25924 0.26928 0.27862 0.28709 0.29104 0.29556 0.29792 0.29945 0.30209 0.31922 0.33796 0.33939 0.34035 0.34072 0.34076 0.34101 0.34107 0.34131 0.34153 0.34157 0.34187 0.34192 0.34230 0.34242 0.34277 0.34325 0.34454 0.34631 0.34994 0.35189 0.35254 0.35290 0.35489 0.36304 0.37767 0.39668 0.42652 0.43828 0.46214 0.46786 0.48760 0.50734 0.51219 0.52276 0.53239 0.93727 RFO step: Lambda=-1.23942082D-08. 1 2 0.00118903 0.00000069 0.00000047 0.00000026 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.81898 2.66774 2.36731 2.63726 1.87355 2.82438 2.83314 2.78918 2.92382 2.93957 2.09229 2.95469 2.91348 2.11512 2.94063 2.08679 2.08693 2.08765 2.08658 2.91595 2.11296 2.09318 2.08989 2.08980 2.08963 2.09073 2.08772 2.08953 2.88754 2.09324 2.09084 2.08846 2.09123 2.81898 2.69990 2.68955 2.68223 2.65922 2.06498 2.65996 2.07533 2.67454 2.06798 2.07006 2.01219 1.92408 1.89148 2.05171 2.00436 1.76289 2.01569 1.90190 1.95954 1.93015 1.89079 1.82138 1.94865 1.92565 1.97760 1.90313 1.88685 1.81269 1.90696 1.96055 1.92425 1.96893 1.88944 1.83847 1.92756 1.94165 1.93596 1.94828 1.87301 1.96048 1.96507 1.88065 1.90598 1.89003 1.85714 1.94758 1.94880 1.91812 1.88482 1.88479 1.87715 1.92997 1.91912 1.95100 1.89892 1.87833 1.88495 1.97468 1.89434 1.93073 1.88873 1.90171 1.87031 1.87470 1.89273 1.89060 1.95823 1.96017 1.88536 2.12344 1.93182 2.22783 2.12820 2.09516 2.05966 2.08042 2.10566 2.09704 2.12654 2.05264 2.10400 2.10452 2.08380 2.09487 2.08413 2.09776 2.10129 2.09444 2.08748 2.10126 -3.13231 -1.01231 1.02977 0.03414 -3.09385 3.12686 -0.00308 -0.70303 1.41520 -2.73578 -3.01158 -0.89334 1.23887 0.43439 2.57685 -1.60765 2.76793 -1.37280 0.72589 -1.06156 1.09882 3.14134 2.96495 -1.15785 0.88467 0.68128 -1.37187 2.81428 -1.47600 2.75404 0.65699 2.69307 0.63992 -1.45712 -1.05670 1.05458 3.13614 0.95178 3.06305 -1.13857 3.08835 -1.08356 0.99800 0.01474 -2.07664 2.12854 -2.10871 2.08309 0.00510 2.07229 -0.01909 -2.09709 3.13101 -1.05481 1.03863 -1.10167 0.99569 3.08912 1.00972 3.10708 -1.08267 -0.43256 1.65326 -2.54203 1.60856 -2.58881 -0.50092 -2.55999 -0.47417 1.61372 -3.00982 -0.91326 1.13408 1.08041 -3.10621 -1.05888 -0.93503 1.16153 -3.07432 -1.10016 3.10458 0.97679 3.08326 1.00482 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0.00003 0.00001 -0.00005 0.00002 0.00002 0.00004 -0.00005 0.00003 -0.00008 -0.00003 -0.00005 0.00004 0.00007 0.00004 0.00002 -0.00006 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00007 0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00016 0.00008 0.00027 0.00029 0.00065 0.00065 0.00056 -0.00005 -0.00005 -0.00014 -0.00117 -0.00117 -0.00122 -0.00051 -0.00051 -0.00056 0.00012 0.00005 0.00008 -0.00068 -0.00075 -0.00072 0.00009 0.00013 0.00005 0.00013 0.00017 0.00009 0.00022 0.00026 0.00018 0.00031 0.00022 0.00027 0.00034 0.00024 0.00030 0.00031 0.00022 0.00027 0.00123 0.00138 0.00131 0.00123 0.00138 0.00131 0.00134 0.00149 0.00142 -0.00007 -0.00002 -0.00007 -0.00004 0.00000 -0.00005 -0.00011 -0.00007 -0.00011 -0.00082 -0.00091 -0.00084 -0.00089 -0.00098 -0.00091 -0.00078 -0.00088 -0.00081 -0.00067 -0.00064 -0.00058 -0.00063 -0.00060 -0.00054 -0.00060 -0.00057 -0.00051 -0.00015 -0.00008 -0.00022 -0.00017 -0.00010 -0.00023 -0.00020 -0.00013 -0.00027 0.00026 0.00024 0.00017 0.00016 -0.00018 -0.00020 -0.00017 -0.00019 0.00010 0.00004 0.00009 0.00003 0.00015 0.00017 0.00018 0.00020 0.00004 0.00006 0.00009 0.00012 -0.00005 0.00002 -0.00007 -0.00001 -0.00006 -0.00012 -0.00008 -0.00015 2.81913 2.66775 2.36730 2.63723 1.87356 2.82420 2.83296 2.78910 2.92385 2.93968 2.09230 2.95473 2.91356 2.11517 2.94062 2.08680 2.08692 2.08765 2.08658 2.91599 2.11298 2.09319 2.08991 2.08980 2.08963 2.09074 2.08773 2.08954 2.88756 2.09325 2.09083 2.08846 2.09122 2.81904 2.69990 2.68955 2.68228 2.65922 2.06499 2.65994 2.07534 2.67456 2.06798 2.07007 2.01219 1.92413 1.89179 2.05186 2.00454 1.76295 2.01563 1.90198 1.95954 1.93018 1.89070 1.82141 1.94864 1.92574 1.97759 1.90313 1.88677 1.81259 1.90694 1.96057 1.92427 1.96893 1.88951 1.83842 1.92754 1.94166 1.93587 1.94837 1.87306 1.96056 1.96504 1.88068 1.90590 1.89001 1.85716 1.94752 1.94873 1.91814 1.88481 1.88484 1.87721 1.92998 1.91910 1.95094 1.89896 1.87836 1.88497 1.97463 1.89435 1.93075 1.88877 1.90166 1.87035 1.87462 1.89270 1.89055 1.95827 1.96024 1.88540 2.12346 1.93176 2.22788 2.12818 2.09517 2.05967 2.08040 2.10571 2.09703 2.12655 2.05261 2.10402 2.10452 2.08373 2.09493 2.08412 2.09776 2.10131 2.09445 2.08747 2.10126 -3.13230 -1.01232 1.02977 0.03429 -3.09377 3.12713 -0.00279 -0.70239 1.41584 -2.73522 -3.01163 -0.89340 1.23872 0.43321 2.57568 -1.60888 2.76741 -1.37331 0.72532 -1.06144 1.09887 3.14142 2.96427 -1.15860 0.88394 0.68138 -1.37173 2.81432 -1.47586 2.75421 0.65708 2.69330 0.64019 -1.45694 -1.05639 1.05479 3.13641 0.95211 3.06330 -1.13828 3.08866 -1.08334 0.99827 0.01597 -2.07527 2.12986 -2.10748 2.08447 0.00641 2.07364 -0.01760 -2.09566 3.13095 -1.05483 1.03856 -1.10172 0.99569 3.08908 1.00961 3.10701 -1.08278 -0.43338 1.65234 -2.54288 1.60767 -2.58979 -0.50183 -2.56077 -0.47505 1.61292 -3.01049 -0.91390 1.13350 1.07978 -3.10682 -1.05942 -0.93563 1.16096 -3.07483 -1.10031 3.10450 0.97657 3.08310 1.00473 -1.12320 1.05499 -1.02338 3.13188 -2.98241 0.17907 0.17373 -2.94798 0.03799 -3.11522 -3.12310 0.00688 3.11433 -0.02273 -0.00815 3.13798 3.12894 -0.01166 -0.00087 -3.14147 0.00326 -3.13611 3.14019 0.00082 -0.00420 3.13832 3.13640 -0.00426 0.00303 -3.13950 -3.14079 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.004689 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.316098e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 13 14 14 16 43 5 6 9 7 10 21 8 11 22 8 23 24 25 26 12 27 28 29 30 31 32 33 34 13 35 36 37 38 15 16 17 18 19 39 20 40 20 41 42 1.4917 1.4117 1.2527 1.3956 0.9914 1.4946 1.4992 1.476 1.5472 1.5556 1.1072 1.5636 1.5417 1.1193 1.5561 1.1043 1.1044 1.1047 1.1042 1.5431 1.1181 1.1077 1.1059 1.1059 1.1058 1.1064 1.1048 1.1057 1.528 1.1077 1.1064 1.1052 1.1066 1.4917 1.4287 1.4232 1.4194 1.4072 1.0927 1.4076 1.0982 1.4153 1.0943 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 16 5 5 6 4 4 4 7 7 10 4 4 4 8 8 11 5 5 5 8 8 23 6 6 6 7 7 25 4 4 4 12 12 27 5 5 5 29 29 30 6 6 6 32 32 33 9 9 9 13 13 35 1 1 1 12 12 37 1 1 2 14 14 16 3 3 15 15 15 19 16 16 20 17 17 20 18 18 19 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 14 43 6 9 9 7 10 21 10 21 21 8 11 22 11 22 22 8 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 2 15 15 16 17 17 15 18 18 19 39 39 20 40 40 20 41 41 19 42 42 115.2901 110.2416 108.374 117.5544 114.8415 101.0063 115.4904 108.9707 112.2735 110.5893 108.334 104.3575 111.6496 110.3318 113.3083 109.0415 108.1086 103.8595 109.2607 112.3311 110.2512 112.8113 108.257 105.3363 110.4413 111.2486 110.9223 111.6284 107.3153 112.3272 112.59 107.7534 109.2045 108.2908 106.4062 111.5879 111.6578 109.9001 107.9924 107.9906 107.5526 110.579 109.9576 111.7843 108.8 107.6203 108.0 113.141 108.5377 110.6227 108.2163 108.9599 107.1611 107.4125 108.4455 108.3232 112.1985 112.3094 108.0229 121.6644 110.6849 127.6454 121.9366 120.0441 118.0099 119.1992 120.6456 120.1518 121.8418 117.6075 120.5502 120.58 119.3928 120.0272 119.4121 120.1927 120.3951 120.0026 119.6041 120.3933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 14 14 14 13 13 43 43 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 10 10 10 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 11 11 11 22 22 22 4 4 4 8 8 8 22 22 22 5 5 5 23 23 23 24 24 24 4 4 4 27 27 27 28 28 28 9 9 9 35 35 35 36 36 36 1 1 2 2 14 14 17 17 14 14 16 16 3 3 15 15 15 15 39 39 16 16 40 40 17 17 41 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 14 14 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 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 19 19 19 19 20 20 20 20 20 20 20 12 37 38 2 15 15 18 7 10 21 7 10 21 8 11 22 8 11 22 12 27 28 12 27 28 8 23 24 8 23 24 8 23 24 29 30 31 29 30 31 29 30 31 7 25 26 7 25 26 7 25 26 32 33 34 32 33 34 32 33 34 6 25 26 6 25 26 6 25 26 13 35 36 13 35 36 13 35 36 1 37 38 1 37 38 1 37 38 16 17 16 17 3 18 3 18 19 39 19 39 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 -179.468 -58.0009 59.0017 1.956 -177.2645 179.1561 -0.1766 -40.2809 81.0849 -156.7484 -172.5506 -51.1849 70.9818 24.8885 147.6426 -92.1118 158.5905 -78.6554 41.5902 -60.8231 62.9578 179.9855 169.8791 -66.34 50.6877 39.0347 -78.6022 161.2461 -84.5685 157.7947 37.643 154.3017 36.6648 -83.4869 -60.5444 60.4229 179.6875 54.5327 175.5001 -65.2354 176.9493 -62.0833 57.1812 0.8444 -118.983 121.9566 -120.8202 119.3524 0.2921 118.7336 -1.0938 -120.1542 179.3939 -60.4362 59.5089 -63.1213 57.0486 176.9937 57.8527 178.0226 -62.0322 -24.7839 94.7247 -145.6478 92.1635 -148.3279 -28.7004 -146.6765 -27.1679 92.4596 -172.4498 -52.3257 64.978 61.9031 -177.9728 -60.6691 -53.5734 66.5507 -176.1456 -63.0345 177.8796 55.966 176.658 57.5722 -64.3414 60.4579 -58.6279 179.4585 -170.894 10.2462 9.9439 -168.9159 2.1869 -178.477 -178.931 0.4051 178.4321 -1.305 -0.4719 179.791 179.2667 -0.6782 -0.0597 -180.0046 0.1845 -179.6895 179.914 0.04 -0.2382 179.8119 179.7063 -0.2436 0.1773 -179.8731 -179.949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:10,11,19,20,12,17,18,7,8,9,13,5,6,15,16,14,4,3,2,1/E:(1,2)(8,9)(12,13)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,19.1/rA:43OO1ONCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s5;s6;s9;s1s12;s1s2;s14;s3s15;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302112 0.000000 4.087620 2.715723 0.000000 4.233856 6.302385 8.304256 0.000000 4.615693 6.840705 8.521940 1.469315 0.000000 5.222891 7.249075 9.197378 1.469800 2.367410 0.000000 6.099599 8.313443 10.021779 2.309842 1.524663 2.431982 0.000000 6.368807 8.520777 10.323617 2.374276 2.412370 1.533848 1.523668 0.000000 2.900240 4.888070 6.968107 1.454982 2.463107 2.449588 3.672321 3.688412 0.000000 4.347982 6.648116 7.899793 2.547049 1.532420 3.124496 2.526768 3.178353 2.970393 0.000000 5.957935 7.702427 9.897146 2.482876 3.686497 1.524976 3.596721 2.531101 3.171264 4.615993 0.000000 2.395192 4.215405 6.354394 2.446286 2.959834 3.784895 4.346391 4.795301 1.525343 3.491710 4.446112 0.000000 1.420950 2.718954 5.029838 3.799543 4.369997 4.966012 5.803814 6.137041 2.519820 4.579507 5.488658 1.522649 0.000000 1.361977 1.221283 2.842944 5.550975 5.969036 6.454031 7.448541 7.658454 4.166178 5.600432 7.088103 3.661736 2.361281 0.000000 2.344119 2.384354 2.398284 6.261409 6.516920 6.994865 7.956518 8.112748 4.963678 5.810852 7.775986 4.723471 3.662947 1.484785 0.000000 3.570900 2.904207 1.362987 7.606074 7.785919 8.367972 9.240231 9.455578 6.314347 7.012042 9.153980 5.945734 4.784659 2.480395 1.380619 0.000000 2.696886 3.542623 3.667174 5.806348 6.006570 6.318711 7.335938 7.360620 4.648544 5.112243 7.202014 4.794833 4.093538 2.458281 1.381178 2.416086 0.000000 4.691256 4.276864 2.377844 8.450494 8.527846 9.081562 9.917130 10.085466 7.241202 7.557476 9.949810 7.035274 6.007609 3.755721 2.391185 1.394790 2.789818 0.000000 4.065774 4.733721 4.152650 6.875587 6.941444 7.237377 8.172205 8.154080 5.845887 5.838014 8.189907 6.093851 5.473263 3.741238 2.391555 2.789769 1.394923 2.416024 0.000000 4.888534 5.027764 3.653417 8.131554 8.155159 8.582168 9.436739 9.500418 7.041815 7.040819 9.520435 7.098402 6.294725 4.245913 2.761245 2.415941 2.416039 1.394887 1.394875 0.000000 4.641980 6.767080 8.451831 2.124537 1.096127 3.307672 2.139437 3.328711 2.870090 2.150068 4.446536 2.782007 4.220111 5.986766 6.659842 7.856188 6.346817 8.684701 7.347621 8.459257 0.000000 5.010066 7.029611 8.788837 2.127677 2.852666 1.098188 3.106460 2.151308 2.605835 3.065476 2.150563 4.079000 5.039734 6.145612 6.485477 7.847164 5.652792 8.439886 6.450525 7.826090 3.884676 0.000000 6.613440 8.731930 10.590923 2.717515 2.160870 2.992373 1.097945 2.149837 4.116004 3.440259 3.801561 4.580764 6.096934 7.974061 8.634036 9.913365 8.137955 10.685746 9.063016 10.301362 2.334467 3.882852 0.000000 6.722579 8.989848 10.483061 3.289428 2.204320 3.329193 1.094744 2.184064 4.547284 2.660078 4.561407 5.153338 6.570619 8.051448 8.418339 9.648378 7.720782 10.216183 8.419665 9.657710 2.683540 3.794644 1.768987 0.000000 6.740046 8.933279 10.531378 3.146343 2.987063 2.166534 2.158553 1.096494 4.281235 3.246614 3.222390 5.473959 6.723000 7.978704 8.240457 9.555462 7.335247 10.042543 7.959464 9.320757 3.987535 2.256015 2.990870 2.346859 0.000000 7.272110 9.353243 11.281502 3.117600 3.298242 2.212696 2.165973 1.095400 4.469515 4.232741 2.571613 5.535397 6.905194 8.560437 9.093482 10.449781 8.374225 11.116726 9.193109 10.547042 4.058518 2.951808 2.309430 2.758659 1.769865 0.000000 2.564036 4.677573 6.458065 2.118882 2.773638 2.744460 4.015005 3.937276 1.096203 2.685458 3.673469 2.178336 2.759923 3.761393 4.266798 5.637757 3.732104 6.428282 4.844402 6.096320 3.344192 2.451887 4.686003 4.721019 4.261701 4.856809 0.000000 3.257033 4.867791 7.165823 2.095096 3.398332 2.675313 4.394534 4.120583 1.096586 3.995512 2.850424 2.131537 2.727384 4.328641 5.226077 6.571541 4.980329 7.547129 6.211232 7.393006 3.823381 2.818455 4.735651 5.353857 4.751297 4.735191 1.754118 0.000000 4.689449 6.959913 8.151981 2.811711 2.195444 2.876193 2.817794 2.953783 3.211944 1.095154 4.376168 4.101622 5.075210 5.862230 5.909734 7.137454 4.999044 7.558479 5.583772 6.873786 3.080636 2.486684 3.870500 2.911190 2.714601 4.044282 2.694411 4.079718 0.000000 3.426162 5.700416 6.832833 2.906820 2.188659 3.725550 3.487019 4.106773 2.790516 1.094156 5.121384 3.018129 3.838924 4.626475 4.806853 5.972322 4.210528 6.557632 5.006294 6.140072 2.495215 3.563398 4.289043 3.706715 4.226937 5.160916 2.338620 3.844355 1.770914 0.000000 5.170813 7.439811 8.473463 3.467962 2.169012 3.996386 2.761623 3.682226 4.015017 1.095742 5.498760 4.344306 5.431274 6.377798 6.492982 7.592699 5.797164 8.045384 6.378611 7.499871 2.491574 3.990135 3.619354 2.466576 3.626187 4.664147 3.761346 5.059085 1.765363 1.761093 0.000000 6.855153 8.588679 10.707685 3.426231 4.464248 2.166053 4.115269 2.769057 4.142144 5.253239 1.095356 5.492307 6.494450 7.941758 8.516994 9.891371 7.826024 10.596597 8.700439 10.060683 5.315959 2.500594 4.368321 4.943339 3.196310 2.575776 4.477852 3.811188 4.832155 5.853492 6.071374 0.000000 6.418524 8.112597 10.427805 2.728545 3.854138 2.179133 3.613633 2.809791 3.581407 5.052854 1.095868 4.585724 5.733169 7.587931 8.416355 9.784375 7.962419 10.667027 9.025187 10.326953 4.409628 3.074445 3.489859 4.632282 3.715082 2.557993 4.312540 3.284537 5.007496 5.588391 5.853100 1.770092 0.000000 5.498221 7.019443 9.298517 2.806987 4.200745 2.179300 4.437160 3.490825 2.970368 5.020085 1.094559 4.228156 5.014244 6.504858 7.247498 8.606790 6.762118 9.449737 7.806996 9.095815 4.895234 2.492524 4.669294 5.429339 4.110889 3.655634 3.454203 2.301787 4.783384 5.315220 6.008651 1.766276 1.771649 0.000000 3.338715 4.822932 7.125522 2.688486 3.297544 4.043615 4.474209 4.974641 2.164820 4.192043 4.447704 1.096639 2.148263 4.488104 5.681914 6.854824 5.849314 8.010678 7.169267 8.147179 2.930412 4.576702 4.443233 5.365077 5.812989 5.537029 3.083394 2.477780 4.857695 3.896765 4.970563 5.539431 4.328092 4.260620 0.000000 2.621303 4.589568 6.370786 2.725209 2.648366 4.129583 4.117767 4.860360 2.171827 2.968580 5.059324 1.095331 2.124732 3.905597 4.787988 5.933874 4.822414 6.942981 6.020861 6.980382 2.233002 4.405209 4.399161 4.746331 5.460786 5.679893 2.549719 3.054806 3.789764 2.400957 3.631697 6.068352 5.189022 5.021782 1.768618 0.000000 2.064377 2.702404 4.885938 4.592176 4.985362 5.874127 6.425621 6.940307 3.464633 5.223049 6.400145 2.151967 1.096127 2.647168 4.009332 4.905256 4.695362 6.200847 6.036262 6.681203 4.609565 6.033561 6.613320 7.147154 7.571778 7.683651 3.768278 3.721963 5.860808 4.432321 5.942676 7.441004 6.523605 5.965187 2.458399 2.437633 0.000000 2.068039 2.691028 5.297743 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5.986928 6.620911 7.105615 3.531959 5.539665 6.404041 2.198243 1.105165 2.699203 4.089041 5.149672 4.741448 6.453718 6.128715 6.868131 4.776199 6.171801 6.735405 7.378201 7.736480 7.849240 3.847724 3.763400 6.251798 4.778068 6.207950 7.434647 6.550812 5.859543 2.500395 2.518020 0.000000 2.118460 2.676344 5.334470 4.158347 5.125749 5.139667 6.412044 6.504618 2.821513 5.568421 5.269218 2.200744 1.106632 2.705281 4.062756 5.193461 4.610621 6.459491 5.996506 6.798323 5.032473 5.223565 6.576616 7.314063 7.131060 7.163381 3.177536 2.544031 6.022236 4.924354 6.467528 6.212158 5.555508 4.518067 2.546864 3.100095 1.789642 0.000000 2.294570 3.939622 4.589975 4.975360 5.236772 5.603469 6.612966 6.626471 3.847722 4.434352 6.544045 4.037827 3.680262 2.696036 2.158968 3.425586 1.092740 3.902844 2.176579 3.433541 5.537047 5.002673 7.366483 7.062575 6.619237 7.641079 2.877049 4.292838 4.494514 3.455249 5.156645 7.185534 7.290627 6.161273 5.138530 3.979315 4.374081 4.173182 0.000000 5.839731 5.127731 2.680879 9.812871 10.157702 10.447877 11.589667 11.591049 8.485501 9.347460 11.126862 8.264294 7.158782 4.730215 3.459345 2.179632 3.908433 1.098216 3.440711 2.175889 10.277432 9.790203 12.282587 12.024698 11.557930 12.570144 7.686806 8.621826 9.422676 8.301052 9.906195 11.708643 11.885453 10.482068 9.220596 8.264424 7.307645 7.348278 5.001030 0.000000 4.731562 5.857758 5.327204 7.069981 7.137195 7.404600 8.338133 8.222016 6.148701 5.971689 8.429153 6.507925 6.172515 4.698710 3.461102 3.931716 2.174091 3.438344 1.094330 2.183556 7.566423 6.574053 9.250651 8.566160 7.907535 9.256686 5.067825 6.566208 5.735117 5.124028 6.469083 8.855332 9.305158 8.130099 7.614353 6.327949 6.786960 6.607742 2.512986 4.347528 0.000000 6.069436 6.293508 4.611993 9.272906 9.439233 9.694208 10.731896 10.638327 8.158688 8.354643 10.573080 8.274639 7.549256 5.439826 3.948604 3.444029 3.433752 2.169030 2.184448 1.095429 9.746848 8.881722 11.585833 11.006188 10.382269 11.656622 7.158305 8.437944 8.214954 7.414176 8.828392 11.019190 11.441334 10.111612 9.349423 8.149810 7.950430 7.871804 4.346543 2.498298 2.523205 0.000000 5.251026 3.721983 0.991442 9.552735 10.041933 10.368246 11.535391 11.633207 8.122285 9.538681 10.860877 7.604368 6.247479 3.883622 3.266938 1.971804 4.415901 2.479221 4.670825 3.880417 9.992743 9.902511 12.051738 12.109959 11.815281 12.545245 7.576675 8.142433 9.802436 8.471798 10.166310 11.568420 11.472811 10.101181 8.385890 7.733355 6.154102 6.309414 5.373033 2.281622 5.748485 4.583132 0.000000 0.6570657 0.1297649 0.1188046 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= 237 237 237 237 237 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11698 LenP2D= 36528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.12D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.258963638859 -902.416055921982 -0.157092283123 -902.546849340031 -0.130793418049 -901.479482237753 1.067367102278 -902.605029581178 -1.125547343425 -902.708713440681 -0.103683859503 -902.713058427844 -0.004344987163 -902.713680826112 -0.000622398268 -902.713825215592 -0.000144389480 -902.713830338192 -0.000005122601 -902.714113568748 -0.000283230555 -902.714113379147 0.000000189601 -902.714114012102 -0.000000632955 -902.714114169992 -0.000000157891 -902.714114231306 -0.000000061313 -902.714114233249 -0.000000001944 -902.714114233392 -0.000000000142 -902.714114233428 -0.000000000037 -902.714114233 18 8.997510379871e+02 -5.230436118519e+03 1.865578735298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 4160749568 MDV= 3699028170 LenX= 3699028170 LenY= 3698967213 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11111337e-01 1.28689852e+00 2.78831958e-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 8 8 8 7 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 0.006855166 0.024108081 0.004433486 -0.006568197 -0.049394199 -0.007381017 0.005184723 -0.025887233 0.005111110 -0.002264335 -0.006253435 -0.001067955 0.007585329 0.003749623 0.013266026 0.015214988 -0.006661372 -0.006806021 0.011654609 -0.001554449 0.009949091 0.005577953 0.013234567 -0.001836823 0.003290574 -0.012294211 0.001176576 -0.005252398 0.003129435 0.002059686 -0.002203063 -0.001104123 -0.005815033 -0.011770843 0.003212177 -0.000951283 0.025187200 -0.025736244 0.004393942 -0.021139410 0.036708047 0.000068208 0.032393872 -0.032375048 0.002254337 -0.020407697 0.013011582 -0.001270291 0.003897811 0.026831334 -0.005476949 -0.007921398 0.013843372 -0.000643800 0.009244976 0.012932460 -0.005378346 -0.007278709 0.006886127 0.000861687 -0.003734621 -0.005894018 0.003645877 -0.009142919 0.007345122 -0.006578927 0.001277873 -0.003985053 0.003078693 -0.000644347 0.003678237 0.005523658 0.001806388 0.005741808 -0.002924334 0.003445840 -0.001593498 -0.005057040 -0.010048199 0.008706650 -0.000067595 0.002242881 -0.002913529 -0.006867460 0.000527412 0.004406099 -0.005584511 -0.007596660 -0.001411166 -0.000142303 0.001698056 0.002488916 0.005533288 0.002790010 0.004384209 -0.005219898 0.002430600 -0.003169609 0.004663226 -0.004736081 -0.004370130 -0.004750474 0.003872812 -0.003945713 -0.000666917 0.001638375 0.003033896 0.006298874 -0.004516698 -0.006388566 0.001937156 -0.002251787 -0.005408324 -0.005611949 0.004614724 -0.005856245 0.001458346 -0.007772274 -0.001231990 0.002097181 0.002515089 0.005276023 -0.001786896 -0.003728217 0.005120816 -0.000026437 -0.015969408 -0.000400428 0.004101813 0.049394199 0.010490999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.736672358039 -902.736691073131 -0.000018715092 -902.736690799573 0.000000273558 -902.736691130342 -0.000000330770 -902.736691154976 -0.000000024634 -902.736691158907 -0.000000003931 -902.736691159050 -0.000000000143 -902.736691159079 -0.000000000029 -902.736691159078 0.000000000000 -902.736691159 9 8.982094520644e+02 -5.153879121531e+03 1.828407307811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 4160749568 MDV= 3699028170 LenX= 3699028170 LenY= 3698967213 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801412 -18.792116 -18.746879 -13.973291 -10.019551 -9.986483 -9.947159 -9.930148 -9.925012 -9.921654 -9.918038 -9.917919 -9.917877 -9.912364 -9.910463 -9.895014 -9.886624 -9.885610 -9.877889 -9.873950 -0.993967 -0.983124 -0.915665 -0.835653 -0.788841 -0.725441 -0.706974 -0.688439 -0.683244 -0.680101 -0.628161 -0.612150 -0.581145 -0.577010 -0.573263 -0.538761 -0.512415 -0.500642 -0.496823 -0.478111 -0.467804 -0.438993 -0.432706 -0.422849 -0.416501 -0.412668 -0.404760 -0.397140 -0.387292 -0.381124 -0.371067 -0.366455 -0.355082 -0.346854 -0.346476 -0.343869 -0.337160 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|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 1.13240 0.85929 0.94748 0.90855 1.00714 1.15404 1.25301 0.20384 0.37413 0.46650 1.13254 0.85912 0.97810 0.85893 1.27825 1.07494 1.01836 0.41971 0.22638 0.37657 1.13234 0.85937 0.95453 0.89876 1.02584 1.12075 1.30040 0.22000 0.36075 0.51312 1.15941 0.83085 0.82701 0.77977 0.97448 1.14601 0.88867 0.14291 0.32349 0.06310 1.17441 0.81412 0.73427 0.54877 0.86855 0.86634 0.83717 0.02783 0.09409 0.07885 1.17442 0.81412 0.73376 0.53881 0.86673 0.86114 0.83925 0.06597 0.08795 0.01803 1.17431 0.81418 0.72521 0.64190 0.87146 0.91876 0.86510 0.10830 0.22774 0.13227 1.17431 0.81421 0.72398 0.63644 0.88939 0.91112 0.85435 0.18285 0.21339 0.09632 1.17432 0.81423 0.73168 0.62845 0.81304 0.91465 0.90682 0.05495 0.15868 0.13811 1.17425 0.81433 0.72445 0.69257 0.90844 0.88473 0.91319 0.21324 0.17601 0.24158 1.17427 0.81427 0.72835 0.68605 0.91090 0.89734 0.89419 0.23874 0.19212 0.18713 1.17426 0.81417 0.72380 0.63041 0.87271 0.90133 0.90108 0.07686 0.16369 0.15890 1.17444 0.81413 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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 O O O N 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 -0.306385 -0.222901 -0.385848 -0.135693 -0.044396 -0.000190 -0.479234 -0.496348 -0.334933 -0.742788 -0.723352 -0.417200 -0.277709 0.215439 0.105787 0.186587 -0.298150 -0.395612 -0.249869 -0.194006 0.227131 0.191207 0.225767 0.209172 0.217101 0.224196 0.196380 0.195791 0.223574 0.226677 0.218174 0.207112 0.224302 0.209812 0.211996 0.218561 0.236446 0.221421 0.272269 0.219519 0.233065 0.231823 0.355306 0.00000 -3.27020905e-01 1.34050880e+00 4.83155546e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8312 3.4072 0.1228 3.5093 -95.4247 -122.0473 -121.5530 -9.6076 2.2623 -1.9835 17.5836 -9.0390 -8.5446 -9.6076 2.2623 -1.9835 -277.8168 28.1258 4.1669 -2.7123 46.7050 -12.5934 -0.9900 -11.2722 1.9748 4.0168 -8078.7257 -1594.3503 -743.5164 -47.6406 63.4920 -196.9261 -52.5253 -34.9357 -24.0444 -1922.0164 -1807.0579 -398.8880 -27.9470 -2.6908 17.7470 0 -902.7366912 3.282E-9 1.358E-5 13.0729946,-6.7202615,-6.3527331,-7.1430359,1.681978,-1.4746504 C01 [X(C16H23N1O3)] -0.3270209 1.3405088 0.0483156 @ -0.000017227 0.000015257 -0.000001262 0.000001318 -0.000015174 -0.000004648 0.000013446 -0.000002453 0.000001456 0.000005282 0.000069370 -0.000014153 0.000012084 -0.000047103 -0.000031229 -0.000016869 -0.000033771 0.000036778 0.000015103 0.000002854 0.000008648 0.000005332 0.000022210 -0.000001521 0.000017558 -0.000009910 -0.000005300 -0.000013737 0.000013161 0.000017978 0.000002657 0.000009737 -0.000023578 0.000004246 0.000005548 0.000003355 0.000018782 -0.000025873 -0.000013914 0.000008916 -0.000006710 -0.000006134 0.000004721 0.000003153 0.000007341 -0.000008237 -0.000023991 0.000003723 -0.000007791 0.000004105 0.000004121 -0.000000308 0.000021851 0.000012550 0.000006492 -0.000000597 0.000019994 -0.000009367 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AuxInfo=1/0/N:10,11,19,20,12,17,18,7,8,9,13,5,6,15,16,14,4,3,2,1/E:(1,2)(8,9)(12,13)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,19.1/rA:43OO1ONCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s5;s6;s9;s1s12;s1s2;s14;s3s15;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000071694 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:10,11,19,20,12,17,18,7,8,9,13,5,6,15,16,14,4,3,2,1/E:(1,2)(8,9)(12,13)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,19.1/rA:43OO1ONCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s5;s6;s9;s1s12;s1s2;s14;s3s15;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21895.inp" -scrdir="/scratch/" chk=000071694-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 000071694 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000271 0.000055 0.080910 0.026384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.145875e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1524.5256967160 246 572 246 75 75 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 43 43 43 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 0 254.17609999999985 AuxInfo=1/0/N:10,11,19,20,12,17,18,7,8,9,13,5,6,15,16,14,4,3,2,1/E:(1,2)(8,9)(12,13)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,19.1/rA:43OO1ONCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s5;s6;s9;s1s12;s1s2;s14;s3s15;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327860 0.000000 4.277756 2.764955 0.000000 4.363293 6.396387 8.590350 0.000000 4.878735 7.074382 9.099239 1.494598 0.000000 5.389368 7.375121 9.436009 1.499231 2.427791 0.000000 6.366304 8.531736 10.593167 2.347485 1.547219 2.480565 0.000000 6.584434 8.698760 10.706091 2.419699 2.443123 1.563552 1.556115 0.000000 2.977981 4.956006 7.156244 1.475971 2.540324 2.507078 3.751625 3.761802 0.000000 4.713391 7.033122 8.656532 2.579668 1.555555 3.213809 2.576453 3.200142 3.079754 0.000000 6.041767 7.710035 9.926539 2.515987 3.734503 1.541747 3.621784 2.594094 3.212198 4.713590 0.000000 2.433998 4.220835 6.617706 2.507976 3.087259 3.867661 4.469223 4.910911 1.543057 3.653140 4.477769 0.000000 1.491738 2.721601 5.256789 3.867157 4.548231 5.051380 5.958930 6.265748 2.563022 4.859769 5.479506 1.528018 0.000000 1.411707 1.252724 2.899434 5.722242 6.287298 6.660594 7.769409 7.921835 4.290785 6.045608 7.192842 3.740308 2.453056 0.000000 2.388708 2.465229 2.436047 6.458446 6.888882 7.241127 8.355003 8.430796 5.092155 6.322944 7.919621 4.811224 3.763297 1.491739 0.000000 3.730681 3.026674 1.395577 7.881334 8.309219 8.637551 9.778841 9.841588 6.499615 7.696699 9.265092 6.163522 4.993255 2.553694 1.428725 0.000000 2.713997 3.703764 3.720344 6.013765 6.303851 6.644068 7.699123 7.707546 4.805462 5.493830 7.503344 4.846345 4.197540 2.525244 1.423246 2.444745 0.000000 4.849205 4.437260 2.445742 8.735940 9.070589 9.370170 10.495415 10.497802 7.428319 8.259749 10.086971 7.255094 6.223258 3.847689 2.468418 1.419377 2.810224 0.000000 4.117856 4.922610 4.232896 7.093555 7.275594 7.569279 8.588104 8.527056 5.999176 6.258373 8.493325 6.171332 5.601212 3.829548 2.473679 2.837398 1.407199 2.444733 0.000000 5.005658 5.214884 3.731533 8.396889 8.621732 8.902217 9.967793 9.913100 7.219103 7.636321 9.745913 7.261416 6.477897 4.344450 2.853210 2.455353 2.437092 1.407589 1.415305 0.000000 4.841847 6.925623 9.041358 2.129695 1.107191 3.357624 2.196500 3.392919 2.890253 2.174658 4.466815 2.853229 4.336065 6.238915 6.969509 8.363306 6.544153 9.214643 7.598765 8.883178 0.000000 5.191644 7.195142 9.011333 2.160224 2.964658 1.119275 3.221040 2.199861 2.661548 3.220521 2.168521 4.169133 5.150243 6.373451 6.751986 8.109662 6.019146 8.717856 6.815174 8.151652 3.979578 0.000000 6.812750 8.850536 11.087143 2.731433 2.177275 2.999388 1.104283 2.197848 4.149729 3.491843 3.759240 4.658252 6.175611 8.214451 8.954934 10.380030 8.435145 11.197713 9.419129 10.770677 2.391966 3.950320 0.000000 7.039695 9.274532 11.191939 3.332638 2.216291 3.409497 1.104358 2.230162 4.642700 2.705960 4.621744 5.285322 6.762513 8.437842 8.905222 10.309236 8.142704 10.932273 8.916364 10.309515 2.725662 3.960036 1.789735 0.000000 6.949751 9.133552 10.925879 3.166357 2.994138 2.207184 2.206746 1.104738 4.333567 3.224812 3.326254 5.567358 6.851945 8.248760 8.571219 9.951405 7.689571 10.467547 8.345648 9.748641 4.030829 2.314745 3.065949 2.427047 0.000000 7.479098 9.500933 11.608751 3.194564 3.361878 2.217037 2.215243 1.104169 4.556608 4.273995 2.602670 5.675380 7.028723 8.802169 9.383148 10.791414 8.711864 11.482390 9.551212 10.925868 4.171348 2.948915 2.400406 2.810269 1.779254 0.000000 2.639404 4.790420 6.647755 2.167164 2.884689 2.866585 4.153692 4.059059 1.118129 2.827995 3.790361 2.183187 2.828183 3.901361 4.405656 5.820699 3.891072 6.607124 4.990378 6.263844 3.387861 2.580885 4.780610 4.883734 4.358875 4.982956 0.000000 3.295089 4.895293 7.184367 2.098196 3.455413 2.667633 4.431495 4.144953 1.107663 4.094415 2.827711 2.163508 2.744343 4.403400 5.286381 6.626343 5.142625 7.602396 6.347183 7.485560 3.841239 2.787216 4.721887 5.412640 4.762152 4.762749 1.782344 0.000000 5.155600 7.469701 8.950128 2.881433 2.215566 2.989222 2.809929 2.917206 3.408089 1.105925 4.521325 4.331551 5.444274 6.421776 6.542827 7.893462 5.557353 8.332377 6.166094 7.577791 3.108062 2.696636 3.870916 2.883727 2.609709 4.008079 2.962385 4.260851 0.000000 3.774582 6.090250 7.599497 2.881594 2.216407 3.736949 3.541695 4.090122 2.821887 1.105873 5.143600 3.157594 4.127085 5.057240 5.281647 6.640035 4.485263 7.219327 5.306201 6.652739 2.548461 3.602356 4.352570 3.777720 4.154293 5.170434 2.348498 3.876539 1.789295 0.000000 5.501904 7.796789 9.311630 3.512560 2.193969 4.137098 2.868121 3.785230 4.103194 1.105785 5.636775 4.452402 5.663100 6.801419 7.016740 8.341079 6.159213 8.839685 6.819749 8.170112 2.490086 4.212678 3.719991 2.585165 3.715611 4.786746 3.886727 5.147253 1.789205 1.784179 0.000000 6.919853 8.567799 10.662795 3.474194 4.549257 2.190927 4.202969 2.879036 4.172756 5.376291 1.106366 5.524657 6.471687 8.018105 8.633918 9.946815 8.128125 10.678801 9.005560 10.257591 5.384074 2.494718 4.402958 5.078067 3.360608 2.643152 4.580185 3.753735 4.986631 5.881517 6.265325 0.000000 6.529451 8.135528 10.514919 2.775377 3.863019 2.181803 3.559645 2.820825 3.655232 5.105897 1.104776 4.649918 5.749533 7.717507 8.580945 9.940047 8.259008 10.846690 9.325459 10.574355 4.400598 3.091319 3.364286 4.593412 3.762614 2.557782 4.444824 3.333720 5.089181 5.603689 5.924352 1.797881 0.000000 5.498367 6.940928 9.176819 2.796449 4.223825 2.205661 4.447847 3.559457 2.961298 5.122119 1.105730 4.172326 4.910619 6.523809 7.308640 8.599978 7.033499 9.476807 8.077837 9.247744 4.858073 2.539965 4.588558 5.483441 4.233699 3.695652 3.546415 2.229555 4.982609 5.330033 6.134094 1.785305 1.788336 0.000000 3.392479 4.826168 7.396567 2.691837 3.322453 4.057557 4.482568 5.011091 2.166758 4.261172 4.417744 1.107694 2.149429 4.576890 5.778920 7.081426 5.921284 8.241072 7.263219 8.322058 2.900700 4.608415 4.403006 5.371244 5.833911 5.608414 3.091222 2.521977 4.989920 3.975102 4.980620 5.517421 4.329449 4.147175 0.000000 2.664454 4.610824 6.771556 2.820955 2.826938 4.261778 4.314424 5.033005 2.192681 3.146395 5.144522 1.106427 2.158151 3.993618 4.895853 6.239289 4.807131 7.248067 6.056114 7.173953 2.374796 4.543471 4.572013 4.946290 5.599566 5.889630 2.531514 3.090587 4.013030 2.560399 3.748351 6.167705 5.296726 5.014883 1.781687 0.000000 2.118945 2.639473 5.189443 4.694356 5.202880 5.986928 6.620911 7.105614 3.531959 5.539665 6.404040 2.198243 1.105165 2.699203 4.089041 5.149672 4.741447 6.453719 6.128715 6.868131 4.776198 6.171801 6.735404 7.378200 7.736480 7.849240 3.847724 3.763399 6.251798 4.778067 6.207949 7.434646 6.550813 5.859542 2.500395 2.518020 0.000000 2.118460 2.676345 5.334470 4.158346 5.125749 5.139667 6.412043 6.504618 2.821513 5.568421 5.269217 2.200744 1.106633 2.705281 4.062756 5.193461 4.610621 6.459492 5.996506 6.798324 5.032472 5.223565 6.576616 7.314063 7.131060 7.163381 3.177535 2.544030 6.022235 4.924354 6.467528 6.212157 5.555509 4.518066 2.546864 3.100095 1.789642 0.000000 2.294571 3.939622 4.589974 4.975360 5.236772 5.603469 6.612965 6.626470 3.847722 4.434352 6.544045 4.037827 3.680261 2.696036 2.158968 3.425586 1.092739 3.902844 2.176579 3.433542 5.537047 5.002673 7.366483 7.062574 6.619237 7.641079 2.877049 4.292837 4.494514 3.455249 5.156645 7.185534 7.290627 6.161273 5.138531 3.979315 4.374081 4.173182 0.000000 5.839731 5.127731 2.680880 9.812871 10.157703 10.447877 11.589667 11.591049 8.485501 9.347461 11.126862 8.264295 7.158782 4.730215 3.459346 2.179633 3.908434 1.098216 3.440712 2.175888 10.277432 9.790203 12.282587 12.024698 11.557930 12.570145 7.686806 8.621826 9.422676 8.301053 9.906195 11.708643 11.885454 10.482068 9.220597 8.264424 7.307646 7.348279 5.001031 0.000000 4.731563 5.857758 5.327204 7.069981 7.137195 7.404601 8.338133 8.222016 6.148701 5.971690 8.429153 6.507926 6.172515 4.698710 3.461103 3.931716 2.174092 3.438344 1.094330 2.183556 7.566424 6.574053 9.250652 8.566160 7.907535 9.256686 5.067825 6.566208 5.735117 5.124029 6.469083 8.855333 9.305158 8.130099 7.614354 6.327949 6.786961 6.607743 2.512986 4.347528 0.000000 6.069436 6.293508 4.611993 9.272906 9.439232 9.694208 10.731896 10.638326 8.158688 8.354643 10.573080 8.274639 7.549255 5.439826 3.948604 3.444029 3.433752 2.169030 2.184448 1.095429 9.746848 8.881722 11.585832 11.006187 10.382269 11.656622 7.158305 8.437943 8.214953 7.414176 8.828392 11.019189 11.441334 10.111611 9.349423 8.149810 7.950430 7.871804 4.346543 2.498297 2.523205 0.000000 5.251026 3.721984 0.991442 9.552736 10.041933 10.368246 11.535391 11.633207 8.122285 9.538682 10.860877 7.604369 6.247479 3.883622 3.266939 1.971804 4.415902 2.479221 4.670825 3.880417 9.992743 9.902512 12.051739 12.109959 11.815282 12.545245 7.576675 8.142433 9.802436 8.471798 10.166310 11.568420 11.472811 10.101182 8.385891 7.733355 6.154102 6.309415 5.373033 2.281623 5.748486 4.583132 0.000000 C16H23NO3 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 0 254.17609999999985 AuxInfo=1/0/N:10,11,19,20,12,17,18,7,8,9,13,5,6,15,16,14,4,3,2,1/E:(1,2)(8,9)(12,13)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,19.1/rA:43OO1ONCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s5;s6;s9;s1s12;s1s2;s14;s3s15;s15;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6570657 0.1297649 0.1188047 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= 13861 NPrTT= 69867 LenC2= 11698 LenP2D= 36528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.12D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.306998219843 -902.449934548060 -0.142936328217 -902.531010865484 -0.081076317424 -901.731940240232 0.799070625252 -902.663943074306 -0.932002834074 -902.718804934901 -0.054861860595 -902.735290575974 -0.016485641073 -902.736211706120 -0.000921130146 -902.736307034575 -0.000095328455 -902.736321486760 -0.000014452185 -902.736551551565 -0.000230064805 -902.736551145019 0.000000406546 -902.736551894889 -0.000000749871 -902.736552062335 -0.000000167445 -902.736552139659 -0.000000077325 -902.736552141806 -0.000000002146 -902.736552141869 -0.000000000063 -902.736552141905 -0.000000000036 -902.736552142 18 8.982101063424e+02 -5.153880073670e+03 1.828407718470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064874. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.57D+02 1.06D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.30D+02 2.87D+00. 129 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 6.49D-01 1.09D-01. 129 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.28D-04 1.33D-03. 70 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.94D-08 1.53D-05. 7 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.49D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 6.69D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 595 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.009 4.476 198.922 3.903 2.982 133.091 376.363 -9.057 392.348 14.430 12.209 210.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3551.400S Thu Jun 8 11:11:36 2017 -18.80141 -18.79211 -18.74688 -13.97326 -10.01955 -9.98648 -9.94716 -9.93014 -9.92501 -9.92165 -9.91802 -9.91792 -9.91787 -9.91236 -9.91045 -9.89501 -9.88662 -9.88560 -9.87789 -9.87395 -0.99396 -0.98312 -0.91566 -0.83564 -0.78884 -0.72544 -0.70697 -0.68844 -0.68324 -0.68010 -0.62816 -0.61215 -0.58114 -0.57701 -0.57326 -0.53876 -0.51241 -0.50064 -0.49682 -0.47811 -0.46780 -0.43899 -0.43270 -0.42284 -0.41650 -0.41267 -0.40475 -0.39714 -0.38729 -0.38112 -0.37106 -0.36645 -0.35508 -0.34686 -0.34648 -0.34387 -0.33716 -0.33276 -0.32849 -0.32101 -0.31147 -0.30903 -0.30571 -0.30414 -0.30117 -0.28524 -0.28251 -0.27808 -0.27362 -0.26726 -0.24527 -0.23857 -0.21197 -0.20960 -0.15040 -0.08094 -0.04000 0.00418 0.02664 0.05674 0.07386 0.08147 0.08927 0.09493 0.10251 0.10604 0.10791 0.11209 0.11312 0.12612 0.12859 0.13108 0.13440 0.13744 0.14086 0.15082 0.15712 0.16278 0.16512 0.16928 0.17397 0.17911 0.18741 0.19191 0.19614 0.19871 0.20389 0.20605 0.21018 0.21182 0.21484 0.22264 0.22622 0.24103 0.24580 0.24825 0.25619 0.26112 0.26143 0.26557 0.27201 0.27926 0.28419 0.29356 0.29708 0.30699 0.31409 0.32042 0.32421 0.33109 0.33713 0.34493 0.34626 0.34821 0.35492 0.35662 0.36519 0.37463 0.37713 0.37942 0.38902 0.39775 0.39998 0.40287 0.41135 0.41525 0.42048 0.42659 0.43454 0.44195 0.45701 0.45815 0.46444 0.46686 0.47829 0.49395 0.50038 0.50248 0.50944 0.51567 0.53035 0.53138 0.54527 0.57311 0.58409 0.60441 0.60913 0.63221 0.64264 0.67502 0.68670 0.70313 0.71394 0.72429 0.73830 0.76396 0.78551 0.81443 0.81979 0.83892 0.85095 0.86082 0.88279 0.89085 0.89652 0.92306 0.92850 0.94172 0.94793 0.95784 0.97083 0.97986 0.98180 1.00130 1.02135 1.03700 1.04514 1.06490 1.07548 1.08487 1.09357 1.11204 1.11845 1.12323 1.12764 1.14341 1.15954 1.17188 1.17843 1.18895 1.20656 1.22046 1.22244 1.25122 1.26370 1.29006 1.32318 1.35387 1.36466 1.42814 1.45889 1.48183 1.61256 1.68799 1.72267 1.77605 22.26085 22.46909 22.49444 22.52854 22.56037 22.57001 22.57273 22.60847 22.62120 22.65078 22.65874 22.66521 22.67612 22.67890 22.69558 22.76524 31.57477 41.50958 41.53045 41.56846 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 O O O N 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 -0.306414 -0.222906 -0.385861 -0.135790 -0.043818 -0.000082 -0.479326 -0.496210 -0.334782 -0.742974 -0.723544 -0.417283 -0.277667 0.215460 0.105838 0.186600 -0.298153 -0.395608 -0.249905 -0.194036 0.227016 0.191195 0.225736 0.209154 0.217036 0.224177 0.196309 0.195748 0.223564 0.226677 0.218184 0.207132 0.224328 0.209832 0.211994 0.218548 0.236439 0.221408 0.272259 0.219517 0.233069 0.231832 0.355308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.306414 -0.222906 -0.030554 -0.135790 0.183198 0.191112 -0.044437 -0.054997 0.057275 -0.074549 -0.082251 0.013259 0.180180 0.215460 0.105838 0.186600 -0.025894 -0.176090 -0.016837 0.037796 0.00000 2.98208181e-01 1.34801894e+00 2.30374801e-02 2.42009281e+02 4.47558536e+00 1.98921697e+02 3.90295599e+00 2.98220636e+00 1.33091341e+02 -33.7516 -21.7972 -11.1610 -6.7839 -0.0002 0.0003 0.0006 7.7023 9.6905 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.3385 -15.9580 6.8103 19.1737 35.3896 67.9023 87.5879 115.8794 130.9817 145.9354 156.0450 195.2187 219.4842 226.6137 248.1799 250.9465 257.6316 299.1753 306.0818 348.9203 376.3372 382.8517 404.1177 406.2923 436.9282 442.4822 490.6990 503.7679 524.6812 551.8229 624.6791 650.1435 653.5497 673.8094 721.6131 755.1813 755.5562 767.1570 776.3265 784.0538 829.3323 849.3334 851.0822 867.9323 871.1087 896.3647 922.9603 945.8613 955.2506 969.5867 986.9352 1007.8004 1011.9970 1032.9737 1041.8772 1047.9566 1064.8038 1097.8324 1098.9224 1107.7641 1120.4930 1129.8341 1150.4771 1159.1872 1173.6953 1174.6097 1195.0187 1206.2762 1215.8487 1219.8923 1228.1287 1253.3851 1272.5294 1280.8020 1290.4521 1294.7435 1301.1753 1319.5795 1330.2369 1335.8153 1341.8978 1359.9497 1369.2911 1378.7706 1385.7035 1395.0339 1428.9757 1454.9253 1459.8559 1462.9565 1468.5374 1471.1988 1473.0360 1475.0273 1482.4984 1489.3493 1493.6519 1593.5407 1607.3107 1631.8135 2848.5224 2873.0818 2972.7463 2974.7593 2987.7241 2993.4845 2998.7535 3003.3820 3004.7486 3019.1401 3051.3048 3057.1768 3065.4230 3067.6046 3068.1414 3072.6781 3080.6159 3084.2268 3112.3632 3142.6962 3162.3038 3183.8008 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