Gaussian 09 GINC-KIMIK2026 CBGUSER 000047884 EM64L-G09RevD.01 13-May-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 300.1815999999998 0 1 AuxInfo=1/0/N:23,18,19,21,22,16,15,17,14,20,9,10,12,11,8,13,7,6,5,3,4,2,1/E:(2,3)/CRV:6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45OOOOO1NNC3C3C3C3C3C3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s8;s2s9;s3s9s10;s4s8s11;s1;s6s14;s9;s2s16;s6;s6;s5s7;s3;s4;s20;s14;s14;s15;s15;s16;s7;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1226.inp" -scrdir="/scratch/" chk=000047884.chk nprocshared=4 mem=7GB #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 000047884 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 14 14 14 15 15 16 16 17 18 18 18 19 19 19 20 21 21 21 22 22 22 23 23 23 8 14 11 17 12 21 13 22 20 15 18 19 10 20 29 10 13 11 12 16 12 13 15 24 25 26 27 17 28 30 31 32 33 34 35 36 23 37 38 39 40 41 42 43 44 45 1.3675 1.424 1.3627 1.3586 1.369 1.4232 1.3637 1.4256 1.2268 1.4554 1.4649 1.465 1.3999 1.3982 1.0177 1.3972 1.3981 1.3911 1.4058 1.42 1.4017 1.3938 1.5203 1.0941 1.0971 1.0985 1.0979 1.3756 1.0808 1.0801 1.0959 1.096 1.0957 1.097 1.0962 1.0943 1.5082 1.0934 1.0948 1.0939 1.0935 1.0939 1.0954 1.0935 1.0938 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 15 15 18 10 10 20 1 1 10 11 11 12 7 7 8 2 2 9 3 3 9 4 4 8 1 1 1 15 15 24 6 6 6 14 14 26 9 9 17 2 2 16 6 6 6 31 31 32 6 6 6 34 34 35 5 5 7 3 3 3 37 37 38 4 4 4 40 40 41 20 20 20 43 43 44 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 17 21 22 18 19 19 20 29 29 10 13 13 12 16 16 8 12 12 9 13 13 9 10 10 8 11 11 15 24 25 24 25 25 14 26 27 26 27 27 17 28 28 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 7 23 23 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.8375 106.8728 116.7972 116.9752 110.7145 110.723 110.1741 127.9768 114.4697 117.3917 119.9273 118.8226 121.2501 118.5401 105.7655 135.6945 119.5848 119.3715 121.0436 110.2395 125.6572 124.1032 120.7276 120.5995 118.6729 121.6524 121.9575 116.39 108.7393 107.406 109.7077 111.8676 110.3713 108.6897 110.6717 111.9347 110.2403 109.614 108.2783 105.935 106.3713 127.5981 126.0306 110.7509 115.5609 133.6883 110.5313 112.1382 110.6188 108.3828 106.5412 108.4322 110.319 112.4845 111.9134 107.5908 104.7812 109.3846 127.5956 120.791 111.6132 108.4777 112.5882 109.0051 108.8514 108.7077 109.1385 110.2129 108.0297 111.5756 108.2608 110.3298 108.3254 109.7926 110.0333 109.5543 108.7779 109.1086 109.5546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 17 17 11 11 21 21 12 12 12 22 22 13 13 13 18 18 18 19 19 19 15 15 15 19 19 19 15 15 15 18 18 18 20 20 29 29 10 10 29 29 1 1 13 13 1 1 10 10 12 12 16 16 11 11 16 16 11 11 12 12 7 7 8 8 2 2 9 9 1 1 1 24 24 24 25 25 25 9 9 28 28 5 5 5 7 7 7 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 20 20 20 20 20 20 8 8 14 14 14 11 11 17 17 12 12 21 21 21 13 13 22 22 22 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 10 10 10 10 20 20 20 20 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 23 23 23 23 23 23 10 13 15 24 25 9 13 16 30 9 10 37 38 39 8 11 40 41 42 14 26 27 14 26 27 31 32 33 31 32 33 34 35 36 34 35 36 8 12 8 12 5 23 5 23 7 12 7 12 4 11 4 11 2 13 2 13 3 10 3 10 17 28 17 28 3 9 3 9 4 8 4 8 6 26 27 6 26 27 6 26 27 2 30 2 30 43 44 45 43 44 45 90.0107 -89.9354 179.081 57.8468 -60.1232 0.0175 -179.9904 -0.0202 179.9923 -89.9915 89.9642 -143.1621 -22.6314 98.6239 120.0291 -60.0017 85.7868 -156.1146 -37.1498 -178.23 59.1735 -58.468 59.2711 -63.3254 179.0331 58.8019 -62.2571 176.5594 -178.38 60.561 -60.6225 171.1611 51.0257 -72.5945 48.348 -71.7874 164.5923 90.086 -90.0006 -94.7045 85.2089 0.1724 -179.9959 -174.9164 4.9153 -0.0216 -179.9335 179.9232 0.0112 -0.0929 179.9364 179.9618 -0.009 179.9877 -0.0045 -0.0084 179.9994 179.9627 0.0061 -0.0427 -179.9993 -0.0039 -179.9944 -179.999 0.0105 0.1217 -179.9216 -179.9661 -0.0095 0.0441 -179.9852 -179.9648 0.0058 179.2586 -56.8029 58.3257 -62.2824 61.6561 176.7846 58.8724 -177.1891 -62.0606 0.015 179.9994 -179.9943 -0.0099 -7.046 -126.7398 112.7577 173.1093 53.4155 -67.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14305 LenP2D= 44304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.59D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00178 0.00286 0.00362 0.00557 0.00673 0.00753 0.00791 0.00871 0.01024 0.01215 0.01778 0.01907 0.01982 0.02061 0.02098 0.02139 0.02146 0.02235 0.02319 0.02350 0.02386 0.02607 0.02773 0.03092 0.04154 0.04315 0.04880 0.05249 0.05485 0.05706 0.05770 0.06842 0.07029 0.07120 0.07461 0.07490 0.07545 0.09222 0.10125 0.10267 0.10770 0.11021 0.11119 0.12527 0.13446 0.13990 0.15297 0.15752 0.15856 0.15866 0.15939 0.15975 0.15998 0.16012 0.16018 0.16063 0.16111 0.16183 0.16266 0.16441 0.16534 0.16707 0.16917 0.18281 0.18988 0.21221 0.21883 0.22274 0.22723 0.23270 0.24140 0.24752 0.24907 0.24957 0.25441 0.25496 0.26177 0.26911 0.27102 0.30292 0.30757 0.31784 0.33786 0.33843 0.33949 0.33992 0.34080 0.34096 0.34141 0.34160 0.34173 0.34250 0.34282 0.34350 0.34375 0.34378 0.34424 0.34500 0.34726 0.34852 0.35126 0.35905 0.35989 0.36204 0.36352 0.37068 0.37944 0.38652 0.39351 0.40864 0.40934 0.41564 0.43683 0.44295 0.44522 0.45137 0.45311 0.46215 0.46999 0.47832 0.49233 0.50442 0.51479 0.51532 0.54842 0.64976 0.72333 0.91887 RFO step: Lambda=-2.66723717D-08. 1 2 3 0.00190895 0.00000200 0.00000000 0.00000078 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.66426 2.82452 2.67588 2.68418 2.64710 2.80415 2.65599 2.79635 2.38767 2.79922 2.79070 2.79329 2.68808 2.63980 1.93528 2.72203 2.68199 2.68343 2.68757 2.75257 2.68013 2.66750 2.89962 2.08015 2.09100 2.11307 2.08973 2.60025 2.05454 2.05286 2.08696 2.11630 2.08803 2.08729 2.11656 2.08456 2.88836 2.07968 2.08125 2.08984 2.08991 2.07950 2.08301 2.08173 2.08687 2.08852 2.05801 1.84032 2.03299 2.03616 1.97038 1.97505 1.95029 2.21472 1.98359 2.03555 2.00595 2.15037 2.12505 2.09340 1.85124 2.33643 2.02106 2.14971 2.11154 1.91992 2.19776 2.16377 2.12842 2.09343 2.05266 2.07531 2.18991 2.01718 1.84290 1.90203 1.90800 1.96652 1.93353 1.90907 1.93324 1.96804 1.89401 1.89976 1.89897 1.86764 1.87082 2.21710 2.19487 1.94234 2.00529 2.33554 1.91743 1.98171 1.91064 1.88706 1.88320 1.88101 1.91103 1.96994 1.92876 1.88709 1.87971 1.88465 2.16596 2.12801 1.98912 1.83204 1.89854 1.94414 1.92580 1.91907 1.94129 1.92666 1.82908 1.93805 1.92174 1.91821 1.92860 1.90132 1.98151 1.90194 1.90947 1.87972 1.88726 2.30555 -0.89984 -3.10444 1.06207 -1.02362 -0.01103 3.06921 0.00190 -3.13489 -1.17012 2.11594 3.07910 -1.14295 1.00294 -2.48361 0.70242 0.96815 3.03679 -1.16380 -2.69484 1.45449 -0.61133 1.35129 -0.78257 -2.84839 0.98455 -1.13088 3.04954 -3.04873 1.11902 -0.98374 -3.03933 1.14086 -0.97156 0.99642 -1.10658 3.06418 2.34907 -0.83706 -0.44605 2.65100 0.02217 -3.13410 2.80836 -0.34790 -0.01841 -3.11652 -3.09723 0.08786 0.04238 -3.13933 3.11592 -0.06579 3.09672 0.01503 0.01554 -3.06615 -2.99625 0.00411 0.06478 3.06513 -0.01398 3.09872 -3.08294 0.02976 -0.14510 3.13478 2.94972 -0.05359 0.04199 -3.05648 3.11405 0.01559 -3.10125 -0.92803 1.10141 -1.02697 1.14625 -3.10750 1.11812 -2.99184 -0.96241 0.00759 -3.14003 -3.10557 0.02999 -0.68716 -2.81954 1.35922 2.46875 0.33637 -1.76806 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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-0.00016 -0.00046 -0.00041 -0.00048 -0.00038 -0.00033 -0.00039 0.00047 0.00054 0.00010 0.00016 -0.00029 -0.00042 0.00007 -0.00005 -0.00004 -0.00010 0.00001 -0.00006 0.00021 -0.00005 0.00016 -0.00010 -0.00012 -0.00001 -0.00023 -0.00012 -0.00012 -0.00015 0.00003 0.00000 0.00013 0.00002 -0.00001 -0.00011 0.00008 0.00012 0.00014 0.00018 -0.00001 0.00026 -0.00015 0.00013 -0.00118 -0.00119 -0.00121 -0.00120 -0.00121 -0.00123 -0.00123 -0.00124 -0.00126 0.00002 -0.00007 0.00013 0.00003 0.00047 0.00029 0.00041 0.00060 0.00041 0.00054 0.00005 0.00004 -0.00002 -0.00005 -0.00001 0.00004 -0.00014 -0.00010 -0.00001 0.00010 0.00008 0.00007 -0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00004 0.00005 -0.00008 0.00003 -0.00006 0.00015 -0.00014 -0.00015 -0.00006 0.00009 -0.00004 0.00003 0.00003 -0.00015 0.00011 0.00008 0.00000 -0.00008 -0.00005 0.00011 -0.00007 -0.00002 0.00008 -0.00006 -0.00009 0.00010 -0.00001 -0.00011 0.00015 -0.00004 -0.00003 -0.00015 0.00011 0.00012 -0.00010 0.00004 0.00014 -0.00010 0.00001 0.00005 -0.00015 0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00006 -0.00004 -0.00003 0.00001 -0.00001 0.00012 0.00000 -0.00004 0.00004 -0.00001 -0.00006 0.00001 0.00006 0.00005 -0.00004 0.00005 0.00003 0.00001 -0.00001 -0.00002 -0.00006 0.00006 0.00009 -0.00009 0.00008 -0.00010 -0.00005 -0.00050 -0.00055 0.00200 0.00195 0.00193 0.00015 0.00008 -0.00010 -0.00002 -0.00010 -0.00012 -0.00091 -0.00088 -0.00097 -0.00074 -0.00058 -0.00003 0.00000 -0.00005 -0.00114 -0.00125 -0.00123 -0.00080 -0.00090 -0.00089 0.00009 0.00011 0.00006 -0.00029 -0.00027 -0.00033 -0.00113 -0.00109 -0.00119 -0.00075 -0.00071 -0.00081 0.00042 0.00039 0.00011 0.00008 -0.00032 -0.00027 -0.00002 0.00003 -0.00017 -0.00015 -0.00012 -0.00010 0.00015 0.00002 0.00010 -0.00003 -0.00008 -0.00002 -0.00015 -0.00009 -0.00014 -0.00011 -0.00004 -0.00001 0.00008 -0.00001 -0.00001 -0.00010 0.00021 0.00019 0.00019 0.00017 0.00001 0.00016 -0.00007 0.00008 -0.00163 -0.00161 -0.00163 -0.00176 -0.00174 -0.00176 -0.00169 -0.00168 -0.00169 0.00001 -0.00008 0.00010 0.00001 0.00124 0.00104 0.00111 0.00119 0.00098 0.00105 2.66430 2.82456 2.67586 2.68412 2.64709 2.80419 2.65585 2.79624 2.38767 2.79932 2.79078 2.79337 2.68806 2.63980 1.93529 2.72198 2.68201 2.68344 2.68758 2.75258 2.68014 2.66753 2.89964 2.08017 2.09099 2.11309 2.08973 2.60026 2.05454 2.05286 2.08695 2.11630 2.08804 2.08728 2.11654 2.08456 2.88832 2.07967 2.08125 2.08986 2.08990 2.07951 2.08303 2.08174 2.08683 2.08858 2.05793 1.84035 2.03293 2.03631 1.97024 1.97490 1.95023 2.21481 1.98355 2.03559 2.00599 2.15022 2.12516 2.09348 1.85125 2.33635 2.02101 2.14983 2.11148 1.91990 2.19784 2.16371 2.12834 2.09354 2.05265 2.07519 2.19006 2.01714 1.84287 1.90189 1.90811 1.96664 1.93344 1.90911 1.93338 1.96794 1.89401 1.89981 1.89882 1.86767 1.87081 2.21707 2.19491 1.94233 2.00531 2.33553 1.91741 1.98171 1.91065 1.88705 1.88318 1.88104 1.91098 1.96991 1.92874 1.88710 1.87970 1.88477 2.16596 2.12797 1.98915 1.83203 1.89847 1.94415 1.92586 1.91912 1.94125 1.92671 1.82910 1.93806 1.92173 1.91819 1.92854 1.90138 1.98160 1.90185 1.90955 1.87962 1.88721 2.30505 -0.90039 -3.10244 1.06403 -1.02169 -0.01088 3.06929 0.00180 -3.13492 -1.17021 2.11582 3.07818 -1.14383 1.00197 -2.48434 0.70184 0.96812 3.03680 -1.16385 -2.69598 1.45324 -0.61256 1.35049 -0.78347 -2.84927 0.98464 -1.13077 3.04960 -3.04903 1.11875 -0.98407 -3.04046 1.13977 -0.97275 0.99567 -1.10728 3.06337 2.34949 -0.83667 -0.44594 2.65108 0.02185 -3.13437 2.80835 -0.34787 -0.01859 -3.11667 -3.09734 0.08776 0.04253 -3.13931 3.11602 -0.06582 3.09664 0.01502 0.01539 -3.06623 -2.99639 0.00400 0.06474 3.06513 -0.01390 3.09871 -3.08295 0.02966 -0.14489 3.13498 2.94990 -0.05342 0.04199 -3.05632 3.11399 0.01567 -3.10288 -0.92964 1.09978 -1.02873 1.14451 -3.10925 1.11643 -2.99352 -0.96410 0.00761 -3.14011 -3.10547 0.03000 -0.68592 -2.81850 1.36033 2.46994 0.33735 -1.76700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.007764 0.001909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.131317e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 14 14 14 15 15 16 16 17 18 18 18 19 19 19 20 21 21 21 22 22 22 23 23 23 8 14 11 17 12 21 13 22 20 15 18 19 10 20 29 10 13 11 12 16 12 13 15 24 25 26 27 17 28 30 31 32 33 34 35 36 23 37 38 39 40 41 42 43 44 45 1.4099 1.4947 1.416 1.4204 1.4008 1.4839 1.4055 1.4798 1.2635 1.4813 1.4768 1.4781 1.4225 1.3969 1.0241 1.4404 1.4192 1.42 1.4222 1.4566 1.4183 1.4116 1.5344 1.1008 1.1065 1.1182 1.1058 1.376 1.0872 1.0863 1.1044 1.1199 1.1049 1.1045 1.12 1.1031 1.5285 1.1005 1.1014 1.1059 1.1059 1.1004 1.1023 1.1016 1.1043 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 13 15 15 18 10 10 20 1 1 10 11 11 12 7 7 8 2 2 9 3 3 9 4 4 8 1 1 1 15 15 24 6 6 6 14 14 26 9 9 17 2 2 16 6 6 6 31 31 32 6 6 6 34 34 35 5 5 7 3 3 3 37 37 38 4 4 4 40 40 41 20 20 20 43 43 44 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 17 21 22 18 19 19 20 29 29 10 13 13 12 16 16 8 12 12 9 13 13 9 10 10 8 11 11 15 24 25 24 25 25 14 26 27 26 27 27 17 28 28 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 7 23 23 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.9153 105.4425 116.4819 116.6633 112.8946 113.1618 111.7434 126.894 113.6514 116.6285 114.9327 123.2069 121.7563 119.9432 106.0685 133.8675 115.7981 123.1696 120.9824 110.0034 125.9225 123.9751 121.9497 119.945 117.609 118.9064 125.4727 115.5762 105.5904 108.9784 109.3201 112.6735 110.7834 109.3817 110.7665 112.7604 108.5185 108.8481 108.8029 107.0078 107.1903 127.0307 125.7566 111.2877 114.8947 133.8168 109.8608 113.5433 109.4717 108.1208 107.8994 107.7739 109.4942 112.8695 110.51 108.1225 107.6993 107.9827 124.1004 121.9261 113.968 104.968 108.7781 111.3911 110.3402 109.9549 111.2276 110.3892 104.7984 111.0421 110.1075 109.9052 110.5006 108.9376 113.5323 108.9728 109.4044 107.7002 108.1323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 17 17 11 11 21 21 12 12 12 22 22 13 13 13 18 18 18 19 19 19 15 15 15 19 19 19 15 15 15 18 18 18 20 20 29 29 10 10 29 29 1 1 13 13 1 1 10 10 12 12 16 16 11 11 16 16 11 11 12 12 7 7 8 8 2 2 9 9 1 1 1 24 24 24 25 25 25 9 9 28 28 5 5 5 7 7 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 20 20 20 20 20 8 8 14 14 14 11 11 17 17 12 12 21 21 21 13 13 22 22 22 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 10 10 10 10 20 20 20 20 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 23 23 23 23 23 10 13 15 24 25 9 13 16 30 9 10 37 38 39 8 11 40 41 42 14 26 27 14 26 27 31 32 33 31 32 33 34 35 36 34 35 36 8 12 8 12 5 23 5 23 7 12 7 12 4 11 4 11 2 13 2 13 3 10 3 10 17 28 17 28 3 9 3 9 4 8 4 8 6 26 27 6 26 27 6 26 27 2 30 2 30 43 44 45 43 44 132.0985 -51.5572 -177.8713 60.8523 -58.6493 -0.6321 175.8528 0.1088 -179.6162 -67.0428 121.2344 176.4194 -65.486 57.4641 -142.3002 40.246 55.4709 173.9954 -66.6808 -154.4031 83.3362 -35.0267 77.423 -44.8378 -163.2006 56.4107 -64.7946 174.7259 -174.6795 64.1152 -56.3643 -174.1407 65.3665 -55.6664 57.0906 -63.4022 175.5648 134.5918 -47.9602 -25.5569 151.891 1.2702 -179.5704 160.9074 -19.9333 -1.0551 -178.5634 -177.4579 5.0338 2.4282 -179.8705 178.5292 -3.7695 177.4289 0.8613 0.8904 -175.6772 -171.6722 0.2352 3.7119 175.6193 -0.8008 177.5436 -176.6392 1.7052 -8.3135 179.6099 169.0063 -3.0702 2.4057 -175.1232 178.422 0.8931 -177.6887 -53.172 63.1061 -58.8413 65.6754 -178.0464 64.0634 -171.4199 -55.1418 0.4351 -179.9106 -177.9363 1.718 -39.3715 -161.5477 77.8777 141.4487 19.2725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:23,18,19,21,22,16,15,17,14,20,9,10,12,11,8,13,7,6,5,3,4,2,1/E:(2,3)/CRV:6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45OOOOO1NNC3C3C3C3C3C3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s8;s2s9;s3s9s10;s4s8s11;s1;s6s14;s9;s2s16;s6;s6;s5s7;s3;s4;s20;s14;s14;s15;s15;s16;s7;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.825141 0.000000 4.800200 4.670071 0.000000 2.773242 2.910358 5.578017 0.000000 3.847989 6.470808 3.852564 5.790486 0.000000 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4.787077 5.460488 8.923572 5.124578 4.237036 1.456597 3.854249 2.298499 2.648678 3.663285 6.470623 7.899590 0.000000 5.967260 1.420405 4.464576 4.415630 6.566350 8.963876 6.016078 4.605483 2.280293 4.634749 2.256936 3.685941 3.630438 6.592036 8.073629 1.375993 0.000000 4.848725 9.185080 9.245718 6.399405 8.732731 1.476773 6.677287 6.141744 8.857049 7.013041 8.178239 8.345901 6.839356 3.766830 2.465180 10.199122 10.332327 0.000000 4.402267 7.814353 9.091891 4.835229 8.906945 1.478147 6.871031 5.489882 8.065736 6.726253 7.067454 7.930782 5.702466 3.138663 2.470132 9.286933 9.119991 2.446033 0.000000 3.826808 6.567875 3.109092 6.033338 1.263501 6.996276 1.396924 3.647560 4.537628 2.522034 5.200243 3.178815 4.898590 5.131358 5.593611 5.767300 6.802839 7.613088 7.981313 0.000000 5.922043 5.331424 1.483891 6.627512 2.970050 9.531920 3.951286 4.823554 3.145571 3.555616 4.496207 2.453139 5.237803 7.172900 8.226751 3.434348 4.766658 10.492669 10.269406 3.724643 0.000000 4.179126 2.992059 6.581246 1.479763 7.285499 6.091439 6.043957 3.672253 4.399393 4.874918 3.015648 5.194717 2.455951 4.293040 5.455318 5.069088 4.381104 7.533916 5.681362 7.093462 7.265033 0.000000 4.581701 7.990094 4.415359 7.147905 2.444413 7.112994 2.454033 4.779069 5.994100 3.830095 6.596781 4.613865 6.138856 5.687088 5.788325 7.232324 8.272070 7.436989 8.254788 1.528457 5.024375 8.298386 0.000000 2.125055 5.048185 6.428906 2.197898 6.688256 2.768427 4.664463 2.772367 5.193289 4.126421 4.199374 5.179849 2.843412 1.100767 2.206420 6.406324 6.298219 4.213499 2.882314 5.923789 7.579954 3.447024 6.627380 0.000000 2.133718 5.540087 5.773093 3.382613 6.212880 2.783647 3.913772 2.764639 5.105239 3.674479 4.501842 4.770310 3.363403 1.106508 2.187166 6.365374 6.542498 3.956269 3.642131 5.247635 7.113580 4.832072 5.758687 1.801239 0.000000 2.577589 7.122376 7.337036 4.313291 6.553075 2.173975 4.777992 3.939545 6.746048 4.925982 6.038554 6.284260 4.655113 2.171029 1.118190 8.135345 8.283416 2.963207 2.673802 5.657680 8.370521 5.343986 5.874758 2.578436 3.096981 0.000000 2.657225 7.470068 6.844273 4.999566 6.204865 2.111304 4.168769 3.981921 6.711861 4.631567 6.263489 6.013220 4.998848 2.161276 1.105836 8.125200 8.471479 2.531359 3.391426 5.089932 8.036560 6.302751 5.040246 3.100439 2.478379 1.787904 0.000000 6.487063 3.354033 3.145799 5.853513 5.608472 9.821925 5.580475 5.089857 2.282800 4.463783 3.354664 3.101062 4.678979 7.367562 8.766913 1.087214 2.196303 11.048611 10.266104 6.042335 3.099993 6.149610 7.472543 7.388014 7.199186 9.024913 8.900436 0.000000 2.240454 6.074852 3.824295 4.830565 3.212269 5.037316 1.024104 2.533637 4.463634 2.059375 4.669833 3.325995 3.943395 3.248341 3.716006 5.867434 6.639039 5.712681 6.105788 2.069440 4.956993 6.134708 2.553318 4.179146 3.261154 4.035913 3.209779 6.402484 0.000000 6.973972 2.120549 5.438177 5.167920 7.590464 9.823440 7.101527 5.638726 3.358380 5.720261 3.256932 4.751439 4.568860 7.513704 9.007656 2.267882 1.086324 11.221688 9.885401 7.872730 5.619584 4.909175 9.346982 7.129627 7.452705 9.214428 9.458023 2.765286 7.717886 0.000000 4.860685 9.353858 8.887043 6.757596 8.351082 2.123357 6.292347 6.124133 8.776578 6.797503 8.259198 8.125142 6.987170 3.919704 2.696117 10.134539 10.400248 1.104370 3.400244 7.165969 10.162456 8.012865 6.836494 4.597470 3.909291 3.358106 2.304650 10.909117 5.284221 11.331503 0.000000 5.178754 9.698495 9.697542 6.824746 8.872757 2.180885 6.997076 6.550064 9.343106 7.410856 8.661948 8.791540 7.285850 4.300702 2.823973 10.723141 10.869960 1.119899 2.796000 7.796283 10.856092 7.861140 7.543879 4.719942 4.707135 2.904883 2.874562 11.581566 6.049231 11.776129 1.800871 0.000000 5.769564 9.813486 10.123972 7.024275 9.769293 2.118868 7.653725 6.996810 9.640660 7.919877 8.898367 9.208700 7.576359 4.545771 3.411955 10.932462 10.986593 1.104939 2.666586 8.640462 11.413448 8.105360 8.469507 4.844101 4.614042 3.937920 3.569190 11.797699 6.692584 11.826546 1.786228 1.797370 0.000000 5.401684 8.555706 9.979689 5.652060 9.920298 2.120054 7.817211 6.435352 8.922842 7.665655 7.897764 8.833594 6.577349 4.043604 3.414972 10.091642 9.863959 2.672846 1.104545 8.959346 11.205924 6.441182 9.184539 3.756587 4.345168 3.730125 4.214251 11.071226 7.023206 10.577514 3.661163 3.122622 2.414933 0.000000 4.723979 8.287797 9.539973 5.236581 9.061472 2.173989 7.199942 5.886296 8.528243 7.116659 7.522839 8.364169 6.127973 3.708840 2.824617 9.780336 9.617150 2.780838 1.120038 8.189430 10.623383 5.925513 8.421335 3.459328 4.421084 2.575928 3.714255 10.770629 6.455036 10.391157 3.805086 2.665957 3.098366 1.801144 0.000000 4.062294 6.875028 8.613874 3.911179 8.664029 2.131746 6.646884 4.942709 7.344890 6.280544 6.244009 7.376148 4.919472 2.810987 2.706315 8.489303 8.214287 3.404603 1.103101 7.829983 9.763917 4.675556 8.304017 2.198074 3.352075 2.902683 3.761050 9.501698 6.000575 8.929065 4.234758 3.818091 3.662881 1.782612 1.798387 0.000000 6.749210 6.269466 2.063162 7.611894 3.432842 10.254370 4.543115 5.715965 4.079700 4.370128 5.469356 3.329943 6.209968 7.960428 8.967155 4.228341 5.594644 11.138672 11.084773 4.157947 1.100518 8.308492 5.236288 8.444480 7.806613 9.171053 8.676006 3.688973 5.511653 6.380353 10.718823 11.526870 12.052878 11.998123 11.472774 10.626446 0.000000 5.753763 5.700818 2.113545 6.666232 2.244797 9.428543 3.762683 4.792395 3.577835 3.549298 4.766376 2.764240 5.323000 7.124706 8.046933 4.080838 5.311394 10.340587 10.148131 3.262961 1.101351 7.263779 4.561872 7.556817 7.214928 8.057464 7.841342 3.915713 4.783887 6.196853 10.035506 10.593936 11.316265 11.138665 10.391553 9.691607 1.807407 0.000000 6.351627 4.818071 2.149886 6.574598 3.897857 9.988457 4.727124 5.115524 2.907383 4.041006 4.248805 2.748295 5.230782 7.553622 8.722646 2.760824 4.046236 11.052079 10.603298 4.667507 1.105896 7.022586 6.044483 7.814551 7.514671 8.847114 8.655163 2.270409 5.717507 4.783909 10.802345 11.437103 11.940894 11.526677 10.966854 9.997965 1.806893 1.821531 0.000000 4.302257 3.256346 6.492030 2.133800 6.897280 6.576758 5.968542 3.777990 4.406154 4.844343 3.176799 5.136433 2.721223 4.721779 5.768633 5.087727 4.507641 7.959947 6.202753 6.848818 6.990482 1.105934 8.090794 4.007998 5.392824 5.475060 6.558287 6.125732 6.158429 5.063769 8.424346 8.160145 8.625337 7.056985 6.282078 5.281181 8.072556 6.850617 6.735086 0.000000 4.622238 3.999982 7.578960 2.057295 8.150136 5.837223 6.785786 4.404812 5.453768 5.721229 4.057460 6.182022 3.329712 4.446469 5.423011 6.138678 5.397986 7.263532 5.178080 7.868459 8.316190 1.100425 8.971184 3.448629 5.050442 5.264476 6.388025 7.222308 6.741669 5.847067 7.874723 7.555060 7.734557 5.846783 5.365362 4.137715 9.354843 8.286443 8.109149 1.808533 0.000000 4.934194 2.358162 6.621982 2.139167 7.710554 6.909347 6.536317 4.193161 4.253142 5.243690 2.882133 5.291977 2.809672 5.039741 6.325086 4.622762 3.700038 8.375495 6.525909 7.596554 7.256997 1.102281 8.883964 4.216357 5.396230 6.325054 7.133400 5.684573 6.720885 4.054233 8.812915 8.787866 8.896548 7.202749 6.869523 5.479226 8.274730 7.389450 6.873406 1.807817 1.809853 0.000000 5.211003 8.638408 5.128096 7.757158 2.651743 7.703485 3.288585 5.467904 6.672123 4.578316 7.260307 5.329299 6.792565 6.381234 6.348696 7.887587 8.921645 7.956089 8.781922 2.154669 5.489026 8.806989 1.101605 7.281484 6.592467 6.261409 5.622691 8.111584 3.425048 9.987128 7.401295 7.916819 9.020594 9.746247 8.818410 8.869850 5.698355 4.838967 6.495535 8.479513 9.462656 9.447039 0.000000 4.187113 8.159123 5.018330 6.944975 3.345390 6.233960 2.578783 4.673639 6.331534 3.988245 6.745044 5.009136 6.087707 5.086848 4.986102 7.657250 8.593187 6.438973 7.447964 2.214399 5.834655 8.183740 1.104324 6.099789 5.142399 5.139210 4.132518 8.007014 2.222520 9.678164 5.791421 6.549246 7.460699 8.334185 7.627383 7.602786 6.110227 5.445930 6.810289 8.069226 8.749432 8.837330 1.800392 0.000000 5.391439 8.472690 4.442735 7.880504 2.881750 7.829649 3.045143 5.462315 6.351479 4.366281 7.111170 4.931574 6.791527 6.415248 6.580229 7.479055 8.613905 8.105915 9.045813 2.157791 5.028239 9.068714 1.105199 7.381393 6.323190 6.789487 5.772232 7.584819 3.208379 9.669155 7.404893 8.294541 9.090730 9.924278 9.295095 9.097830 5.009891 4.708866 6.108338 8.915138 9.783845 9.570608 1.781943 1.789040 0.000000 0.3066173 0.1699172 0.1150212 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= 264 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14051 LenP2D= 43150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.81D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1106.62658875612 -1106.61795785755 0.008630898566 -1106.87878847962 -0.260830622070 -1106.86117289459 0.017615585028 -1106.99501649398 -0.133843599385 -1107.00838654666 -0.013370052681 -1107.00974954419 -0.001362997530 -1107.01015753147 -0.000407987279 -1107.01017859427 -0.000021062806 -1107.01005651156 0.000122082707 -1107.01005634298 0.000000168588 -1107.01005703649 -0.000000693514 -1107.01005719739 -0.000000160900 -1107.01005724661 -0.000000049221 -1107.01005724993 -0.000000003318 -1107.01005725006 -0.000000000133 -1107.01005725005 0.000000000015 -1107.01005725014 -0.000000000089 -1107.01005725 18 1.103708960385e+03 -6.676567070155e+03 2.421157263841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78419810e-01 -8.34499457e-01 1.65095769e+00 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 8 8 8 8 8 7 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 0.007069083 0.016041403 -0.034043259 0.019665397 -0.038378077 -0.018410478 0.006099429 0.001641357 0.030191420 0.020303212 0.006668042 -0.025115325 -0.026237728 -0.010983530 -0.043447007 0.005600200 0.001044440 0.009600158 0.008843199 0.015331998 0.004894457 0.002586052 -0.013457937 -0.002841006 0.003937481 0.016353157 0.005678870 -0.018706007 0.004267519 -0.001868281 0.021434032 0.008087439 -0.004886221 -0.000170701 -0.009458547 -0.006633544 -0.010650348 -0.002365110 0.004936001 0.005997118 -0.004858485 0.010389308 -0.009545800 0.009094993 -0.001338700 -0.025194864 -0.002093744 0.006767680 -0.034321057 0.004439473 0.012176881 0.002827795 0.008627551 0.005836189 0.005395069 -0.001339815 0.015028178 0.019955594 0.001322581 0.036348960 -0.014427541 0.014816637 -0.013648538 0.001334091 -0.020476552 0.006632019 0.005266488 0.005030866 0.002478166 0.001901516 -0.008560791 0.004964716 0.002177473 0.004432268 0.008821388 -0.000996234 -0.009598600 -0.010664054 0.000853035 0.005674139 0.000104524 -0.002962683 0.002138670 0.002164701 0.003045607 0.006346501 0.002393240 -0.004113554 -0.002107726 0.000620686 -0.001440521 0.005380062 -0.002870727 0.004785967 -0.007650533 -0.011782623 0.003179231 -0.002291466 0.004534212 0.006113092 0.000870618 0.001352674 -0.001475578 -0.010564451 -0.010210773 -0.006296689 -0.000516465 0.001073306 0.000705986 0.005707001 0.002699852 0.004320176 0.000455132 -0.006108685 -0.009826674 -0.000793247 -0.002449731 -0.006811197 -0.005417492 0.002808080 0.005094017 -0.000999038 -0.004059858 -0.000486262 0.000687607 0.008650494 -0.000497542 0.002248412 -0.002627769 0.006883287 0.000467986 0.004663802 -0.001212645 0.004735755 0.007196618 0.043447007 0.011505191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1107.05247062699 -1107.05251657694 -0.000045949943 -1107.05258186297 -0.000065286031 -1107.05257939034 0.000002472624 -1107.05258273451 -0.000003344168 -1107.05258289424 -0.000000159725 -1107.05258296845 -0.000000074208 -1107.05258297953 -0.000000011084 -1107.05258297974 -0.000000000216 -1107.05258297976 -0.000000000014 -1107.05258297973 0.000000000029 -1107.05258298 11 1.101892972982e+03 -6.574831159394e+03 2.371820179961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831342 -18.794643 -18.789215 -18.769801 -18.725322 -14.028072 -13.994729 -9.997586 -9.971708 -9.968372 -9.965816 -9.962167 -9.962133 -9.949339 -9.946317 -9.942445 -9.924141 -9.923313 -9.920418 -9.915931 -9.913836 -9.912452 -9.897197 -1.017120 -0.972826 -0.955332 -0.947616 -0.935602 -0.849633 -0.838975 -0.778792 -0.731413 -0.699288 -0.690347 -0.668369 -0.657374 -0.638899 -0.638463 -0.605249 -0.593776 -0.577530 -0.544538 -0.534663 -0.522820 -0.520113 -0.494409 -0.468478 -0.465714 -0.452685 -0.439867 -0.431978 -0.424377 -0.422075 -0.413803 -0.405140 -0.401885 -0.397374 -0.394733 -0.391367 -0.387819 -0.387239 -0.381817 -0.372336 -0.363226 -0.360598 -0.349066 -0.347621 -0.337585 -0.336014 -0.331865 -0.326600 -0.323516 -0.314103 -0.310377 -0.302774 -0.298273 -0.268875 -0.267525 -0.257101 -0.246352 -0.230173 -0.217181 -0.196027 -0.186466 -0.175190 -0.164105 -0.051659 -0.038255 -0.002337 0.005836 0.016844 0.040971 0.056010 0.064241 0.068606 0.089374 0.094682 0.100772 0.104028 0.105633 0.109861 0.115727 0.117621 0.123411 0.126155 0.132621 0.140813 0.146164 0.152281 0.155407 0.157087 0.160244 0.162527 0.170605 0.174616 0.176755 0.178272 0.181043 0.184530 0.190686 0.195986 0.200790 0.207954 0.211499 0.216122 0.219195 0.227193 0.228651 0.230535 0.240034 0.244973 0.250786 0.257829 0.258024 0.259599 0.267727 0.272648 0.277004 0.284376 0.290540 0.293088 0.301696 0.302899 0.310619 0.314921 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1.17359 1.01328 1.24419 0.38907 0.20774 0.42406 1.13249 0.85922 0.97037 0.86310 1.05862 1.28068 1.04625 0.26144 0.44563 0.34448 1.15938 0.83099 0.83121 0.72063 0.92096 0.89784 1.19377 0.10438 0.04464 0.38643 1.15916 0.83109 0.82512 0.74309 1.01346 0.98370 1.11953 0.21735 0.14591 0.39826 1.17435 0.81392 0.75790 0.36211 0.76708 0.92977 0.85573 -0.01589 0.13002 0.21620 1.17425 0.81390 0.74772 0.44387 0.89368 0.91653 0.83815 -0.11053 -0.24462 0.22911 1.17429 0.81396 0.75107 0.38414 0.91216 0.82861 0.85692 -0.06624 -0.09677 0.20455 1.17430 0.81379 0.75700 0.39172 0.90926 0.78428 0.88211 -0.02122 0.03114 0.23092 1.17434 0.81388 0.75987 0.34117 0.88788 0.82641 0.83954 0.07324 0.07382 0.17744 1.17429 0.81398 0.75592 0.33032 0.86749 0.82844 0.88169 0.06370 -0.06880 0.21427 1.17445 0.81405 0.75023 0.62807 0.77729 0.92287 0.87110 0.03100 0.16230 0.14134 1.17434 0.81417 0.73328 0.62786 0.82540 0.90156 0.90501 0.03474 0.14880 0.19855 1.17431 0.81411 0.74818 0.51525 0.91793 0.90717 0.81706 0.15949 0.05407 0.25120 1.17448 0.81407 0.77377 0.47584 0.74855 0.95063 0.83522 0.07203 0.11247 0.23036 1.17431 0.81435 0.73496 0.68251 0.83681 0.90031 0.93399 0.13162 0.19060 0.21428 1.17430 0.81434 0.73425 0.68914 0.94362 0.81556 0.91524 0.21976 0.10407 0.20383 1.17459 0.81421 0.79467 0.24945 0.84842 0.85683 0.75883 0.04574 0.10991 0.12686 1.17438 0.81427 0.74790 0.69852 0.78233 0.94439 0.89803 0.10636 0.17351 0.18279 1.17437 0.81431 0.74950 0.68985 0.95497 0.78507 0.88649 0.18785 0.11476 0.15780 1.17420 0.81432 0.72719 0.71230 0.89615 0.89689 0.94196 0.18245 0.18717 0.24394 0.51251 0.22673 0.51389 0.27254 0.50937 0.28863 0.51571 0.27786 0.51017 0.22731 0.48890 0.19317 0.51069 0.22583 0.51396 0.25959 0.50912 0.30087 0.51301 0.26364 0.51309 0.26191 0.50826 0.30130 0.51505 0.25793 0.51434 0.26156 0.50548 0.21290 0.51701 0.28299 0.51167 0.26493 0.51405 0.25585 0.51063 0.23193 0.50506 0.24266 0.51085 0.27677 0.50346 0.24277 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O N 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 -0.299713 -0.252062 -0.265251 -0.295696 -0.262281 -0.090234 -0.436675 0.008802 0.297958 0.237315 0.046688 0.032404 0.138716 -0.272706 -0.363704 -0.358794 -0.187426 -0.613746 -0.614107 0.220481 -0.522462 -0.514970 -0.776560 0.260755 0.213571 0.201995 0.206429 0.262515 0.317931 0.263479 0.226451 0.190011 0.223344 0.224992 0.190435 0.227024 0.224094 0.281618 0.199999 0.223395 0.230107 0.257441 0.252282 0.212383 0.253773 0.00000 7.47869868e-01 -8.62511533e-01 4.22518048e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9009 -2.1923 0.1074 2.9036 -110.5038 -126.0341 -144.2877 9.5911 -3.4068 7.1373 16.4381 0.9078 -17.3458 9.5911 -3.4068 7.1373 -68.8240 -42.7267 -78.9182 7.1237 -24.2664 -8.5631 -13.7567 -18.7642 -22.3840 3.8228 -6674.4185 -3855.6862 -525.6794 285.9549 -121.9064 437.5920 271.6119 -82.2949 201.1954 -1828.7245 -1417.9750 -809.1540 37.4959 -75.3429 151.9376 0 -1107.052583 3.286E-9 1.188E-5 12.2213145,0.6749001,-12.8962146,7.1307145,-2.5328461,5.3063769 C01 [X(C16H22N2O5)] 0.7478699 -0.8625115 0.0422518 @ -0.000007165 -0.000025120 -0.000003262 -0.000005475 0.000021413 0.000008723 0.000014472 0.000006226 -0.000006767 -0.000023849 -0.000020890 -0.000002828 -0.000004792 -0.000003118 -0.000012511 0.000008187 -0.000011585 0.000022619 0.000016990 -0.000018543 -0.000021711 -0.000001416 0.000016119 0.000005685 -0.000003905 0.000004562 0.000005238 -0.000008881 0.000013232 0.000007988 -0.000011174 -0.000020505 -0.000003368 0.000010139 -0.000001922 0.000001385 0.000015247 0.000002784 -0.000008961 -0.000008753 0.000028679 -0.000006515 -0.000008021 0.000011529 -0.000004869 -0.000008202 0.000001103 -0.000001423 0.000017694 -0.000015266 -0.000010545 0.000011646 0.000008000 0.000000839 -0.000006846 -0.000012747 -0.000011517 0.000007419 0.000024100 0.000040220 -0.000014857 0.000006575 -0.000000907 0.000018813 0.000044150 -0.000008864 0.000020117 -0.000043886 -0.000030455 -0.000007602 -0.000004107 -0.000009371 0.000006314 -0.000013161 0.000004545 0.000010063 -0.000009059 0.000001709 -0.000013224 -0.000003907 0.000000232 -0.000000357 0.000002331 0.000000006 0.000001110 0.000001088 0.000010997 -0.000004731 0.000003631 0.000000488 -0.000000557 -0.000003050 -0.000001169 0.000002002 0.000000138 0.000000212 0.000001741 -0.000001948 0.000004322 0.000002736 0.000002357 0.000000153 0.000001068 0.000001171 0.000002731 -0.000001092 0.000003717 0.000011094 0.000004062 -0.000003325 -0.000000682 0.000002720 0.000001583 -0.000000668 -0.000000231 -0.000003271 -0.000007679 -0.000002849 -0.000005958 0.000005978 -0.000002831 -0.000007311 0.000001718 -0.000005680 -0.000008877 0.000009204 -0.000002371 0.000017720 0.000000507 -0.000010310 0.000007291 0.000001437 -0.000007367 0.000008057 0.000006044 300.1815999999998 AuxInfo=1/0/N:23,18,19,21,22,16,15,17,14,20,9,10,12,11,8,13,7,6,5,3,4,2,1/E:(2,3)/CRV:6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45OOOOO1NNC3C3C3C3C3C3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s8;s2s9;s3s9s10;s4s8s11;s1;s6s14;s9;s2s16;s6;s6;s5s7;s3;s4;s20;s14;s14;s15;s15;s16;s7;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000047884 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H22N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1815999999998 0 1 AuxInfo=1/0/N:23,18,19,21,22,16,15,17,14,20,9,10,12,11,8,13,7,6,5,3,4,2,1/E:(2,3)/CRV:6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45OOOOO1NNC3C3C3C3C3C3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s8;s2s9;s3s9s10;s4s8s11;s1;s6s14;s9;s2s16;s6;s6;s5s7;s3;s4;s20;s14;s14;s15;s15;s16;s7;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3407.inp" -scrdir="/scratch/" chk=000047884-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 000047884 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000088 0.000033 0.060770 0.012052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.604014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1994.0654128061 274 640 274 86 86 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:23,18,19,21,22,16,15,17,14,20,9,10,12,11,8,13,7,6,5,3,4,2,1/E:(2,3)/CRV:6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45OOOOO1NNC3C3C3C3C3C3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s8;s2s9;s3s9s10;s4s8s11;s1;s6s14;s9;s2s16;s6;s6;s5s7;s3;s4;s20;s14;s14;s15;s15;s16;s7;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.990486 0.000000 4.835541 4.784098 0.000000 2.871665 3.058350 5.714320 0.000000 4.616632 6.510655 2.877760 6.420958 0.000000 3.746193 7.775104 8.287344 4.957652 8.036185 0.000000 2.653931 5.612928 2.901080 4.854199 2.350942 5.908547 0.000000 1.409864 3.745720 3.756988 2.432712 4.172823 4.950139 2.425222 0.000000 4.225198 2.323183 2.468457 3.810062 4.411712 7.621779 3.763191 2.819764 0.000000 2.403072 4.191066 2.440704 3.766677 2.960769 5.987197 1.422470 1.440433 2.429746 0.000000 3.723038 1.416014 3.751098 2.504118 5.248013 6.834531 4.207233 2.395117 1.420008 2.788385 0.000000 3.723623 3.660581 1.400783 4.323733 3.151517 7.264031 2.498488 2.487890 1.422200 1.418262 2.460720 0.000000 2.488709 2.518538 4.312153 1.405489 5.206465 5.486064 3.749757 1.419247 2.499859 2.498200 1.411581 2.919434 0.000000 1.494672 5.477912 5.958305 2.919833 6.028167 2.482013 3.880390 2.488952 5.146266 3.625582 4.413339 4.838804 3.088432 0.000000 2.412723 6.949844 7.052912 4.233073 6.599206 1.481284 4.555121 3.742518 6.523790 4.700703 5.856751 6.043622 4.501550 1.534414 0.000000 5.646674 2.308690 3.176714 4.787077 5.460488 8.923572 5.124578 4.237035 1.456597 3.854249 2.298499 2.648678 3.663285 6.470622 7.899590 0.000000 5.967260 1.420405 4.464576 4.415630 6.566350 8.963877 6.016079 4.605483 2.280293 4.634749 2.256936 3.685942 3.630438 6.592036 8.073629 1.375993 0.000000 4.848725 9.185080 9.245717 6.399405 8.732731 1.476772 6.677287 6.141744 8.857048 7.013041 8.178238 8.345901 6.839356 3.766830 2.465180 10.199122 10.332326 0.000000 4.402267 7.814354 9.091891 4.835229 8.906945 1.478146 6.871030 5.489882 8.065736 6.726252 7.067454 7.930782 5.702467 3.138663 2.470132 9.286933 9.119991 2.446033 0.000000 3.826807 6.567875 3.109093 6.033338 1.263501 6.996276 1.396925 3.647560 4.537629 2.522034 5.200244 3.178816 4.898591 5.131358 5.593611 5.767300 6.802840 7.613087 7.981313 0.000000 5.922043 5.331424 1.483891 6.627512 2.970049 9.531921 3.951286 4.823554 3.145571 3.555616 4.496207 2.453139 5.237803 7.172900 8.226751 3.434349 4.766659 10.492668 10.269406 3.724643 0.000000 4.179127 2.992060 6.581246 1.479763 7.285499 6.091439 6.043958 3.672253 4.399393 4.874918 3.015649 5.194717 2.455952 4.293040 5.455318 5.069088 4.381104 7.533916 5.681362 7.093463 7.265034 0.000000 4.581701 7.990094 4.415360 7.147905 2.444413 7.112995 2.454033 4.779069 5.994100 3.830095 6.596781 4.613866 6.138856 5.687088 5.788325 7.232324 8.272070 7.436989 8.254788 1.528457 5.024375 8.298387 0.000000 2.125055 5.048185 6.428905 2.197898 6.688256 2.768427 4.664462 2.772367 5.193288 4.126420 4.199374 5.179849 2.843413 1.100766 2.206420 6.406323 6.298219 4.213499 2.882315 5.923789 7.579954 3.447024 6.627380 0.000000 2.133718 5.540088 5.773093 3.382613 6.212880 2.783648 3.913772 2.764640 5.105240 3.674479 4.501842 4.770310 3.363403 1.106509 2.187166 6.365375 6.542498 3.956268 3.642131 5.247635 7.113581 4.832073 5.758687 1.801239 0.000000 2.577589 7.122376 7.337036 4.313291 6.553075 2.173975 4.777991 3.939545 6.746048 4.925982 6.038554 6.284260 4.655113 2.171029 1.118189 8.135345 8.283416 2.963206 2.673803 5.657680 8.370521 5.343986 5.874758 2.578436 3.096981 0.000000 2.657225 7.470068 6.844274 4.999565 6.204866 2.111304 4.168770 3.981922 6.711862 4.631567 6.263489 6.013220 4.998848 2.161276 1.105836 8.125200 8.471480 2.531358 3.391426 5.089932 8.036560 6.302750 5.040247 3.100438 2.478379 1.787903 0.000000 6.487063 3.354033 3.145799 5.853513 5.608472 9.821926 5.580476 5.089857 2.282800 4.463783 3.354664 3.101062 4.678979 7.367561 8.766913 1.087214 2.196303 11.048611 10.266104 6.042336 3.099993 6.149611 7.472543 7.388014 7.199186 9.024913 8.900437 0.000000 2.240453 6.074852 3.824295 4.830564 3.212269 5.037316 1.024104 2.533637 4.463634 2.059375 4.669833 3.325995 3.943396 3.248341 3.716006 5.867434 6.639039 5.712680 6.105788 2.069440 4.956992 6.134708 2.553319 4.179145 3.261154 4.035912 3.209780 6.402484 0.000000 6.973972 2.120548 5.438176 5.167920 7.590464 9.823440 7.101527 5.638726 3.358379 5.720261 3.256932 4.751438 4.568860 7.513704 9.007656 2.267882 1.086324 11.221687 9.885400 7.872730 5.619584 4.909175 9.346981 7.129626 7.452706 9.214428 9.458023 2.765286 7.717886 0.000000 4.860685 9.353858 8.887043 6.757595 8.351082 2.123357 6.292346 6.124133 8.776578 6.797503 8.259197 8.125141 6.987170 3.919705 2.696116 10.134538 10.400247 1.104370 3.400243 7.165968 10.162456 8.012864 6.836494 4.597470 3.909290 3.358106 2.304650 10.909117 5.284220 11.331502 0.000000 5.178755 9.698496 9.697543 6.824746 8.872758 2.180884 6.997076 6.550065 9.343106 7.410856 8.661948 8.791540 7.285851 4.300702 2.823974 10.723142 10.869961 1.119899 2.796000 7.796284 10.856093 7.861140 7.543880 4.719943 4.707135 2.904884 2.874563 11.581566 6.049232 11.776129 1.800872 0.000000 5.769565 9.813487 10.123972 7.024275 9.769293 2.118868 7.653725 6.996810 9.640660 7.919877 8.898368 9.208700 7.576360 4.545771 3.411955 10.932462 10.986594 1.104939 2.666586 8.640462 11.413448 8.105360 8.469508 4.844101 4.614042 3.937920 3.569190 11.797699 6.692584 11.826546 1.786228 1.797370 0.000000 5.401685 8.555707 9.979689 5.652060 9.920299 2.120054 7.817210 6.435352 8.922843 7.665654 7.897764 8.833594 6.577350 4.043605 3.414972 10.091642 9.863959 2.672847 1.104545 8.959346 11.205924 6.441181 9.184540 3.756588 4.345169 3.730125 4.214251 11.071226 7.023206 10.577514 3.661163 3.122621 2.414934 0.000000 4.723980 8.287798 9.539974 5.236581 9.061472 2.173989 7.199943 5.886297 8.528243 7.116659 7.522839 8.364170 6.127974 3.708840 2.824617 9.780337 9.617150 2.780838 1.120038 8.189430 10.623384 5.925513 8.421336 3.459329 4.421084 2.575929 3.714255 10.770630 6.455036 10.391157 3.805086 2.665957 3.098367 1.801144 0.000000 4.062294 6.875028 8.613874 3.911179 8.664029 2.131747 6.646884 4.942710 7.344890 6.280544 6.244009 7.376147 4.919472 2.810987 2.706316 8.489303 8.214287 3.404603 1.103102 7.829983 9.763917 4.675555 8.304018 2.198075 3.352075 2.902684 3.761050 9.501698 6.000575 8.929064 4.234758 3.818092 3.662882 1.782612 1.798388 0.000000 6.749209 6.269466 2.063162 7.611894 3.432842 10.254370 4.543116 5.715965 4.079701 4.370129 5.469357 3.329943 6.209969 7.960429 8.967155 4.228341 5.594645 11.138672 11.084773 4.157947 1.100518 8.308493 5.236288 8.444480 7.806613 9.171053 8.676006 3.688974 5.511653 6.380353 10.718823 11.526871 12.052879 11.998123 11.472775 10.626447 0.000000 5.753763 5.700818 2.113545 6.666232 2.244797 9.428543 3.762684 4.792394 3.577835 3.549298 4.766376 2.764240 5.323000 7.124706 8.046932 4.080838 5.311395 10.340587 10.148131 3.262961 1.101350 7.263780 4.561872 7.556817 7.214928 8.057464 7.841342 3.915713 4.783887 6.196853 10.035505 10.593937 11.316266 11.138665 10.391554 9.691608 1.807407 0.000000 6.351627 4.818071 2.149886 6.574598 3.897857 9.988457 4.727124 5.115524 2.907383 4.041006 4.248805 2.748295 5.230782 7.553622 8.722646 2.760824 4.046236 11.052079 10.603299 4.667507 1.105897 7.022586 6.044483 7.814551 7.514671 8.847114 8.655164 2.270409 5.717507 4.783909 10.802345 11.437103 11.940894 11.526677 10.966854 9.997965 1.806893 1.821531 0.000000 4.302258 3.256346 6.492030 2.133800 6.897281 6.576758 5.968542 3.777990 4.406154 4.844342 3.176800 5.136433 2.721223 4.721778 5.768633 5.087728 4.507642 7.959947 6.202753 6.848818 6.990483 1.105935 8.090794 4.007998 5.392825 5.475061 6.558287 6.125732 6.158429 5.063769 8.424346 8.160145 8.625337 7.056985 6.282078 5.281180 8.072557 6.850618 6.735086 0.000000 4.622238 3.999983 7.578960 2.057295 8.150136 5.837223 6.785786 4.404811 5.453768 5.721229 4.057460 6.182022 3.329712 4.446468 5.423011 6.138678 5.397986 7.263532 5.178080 7.868459 8.316190 1.100424 8.971184 3.448629 5.050443 5.264476 6.388024 7.222308 6.741668 5.847067 7.874722 7.555059 7.734557 5.846783 5.365362 4.137714 9.354843 8.286443 8.109149 1.808532 0.000000 4.934194 2.358163 6.621982 2.139168 7.710554 6.909347 6.536318 4.193161 4.253143 5.243690 2.882133 5.291977 2.809672 5.039740 6.325085 4.622762 3.700039 8.375494 6.525909 7.596554 7.256998 1.102281 8.883964 4.216357 5.396231 6.325054 7.133399 5.684574 6.720885 4.054233 8.812915 8.787866 8.896549 7.202749 6.869523 5.479225 8.274731 7.389451 6.873406 1.807817 1.809853 0.000000 5.211003 8.638408 5.128097 7.757157 2.651742 7.703485 3.288585 5.467903 6.672123 4.578315 7.260307 5.329299 6.792565 6.381234 6.348695 7.887587 8.921645 7.956089 8.781922 2.154669 5.489026 8.806989 1.101605 7.281484 6.592467 6.261409 5.622692 8.111584 3.425048 9.987127 7.401295 7.916819 9.020593 9.746247 8.818410 8.869850 5.698355 4.838966 6.495535 8.479513 9.462655 9.447039 0.000000 4.187113 8.159123 5.018330 6.944975 3.345389 6.233961 2.578783 4.673639 6.331535 3.988245 6.745044 5.009136 6.087708 5.086848 4.986103 7.657249 8.593188 6.438973 7.447965 2.214399 5.834654 8.183741 1.104324 6.099789 5.142399 5.139210 4.132519 8.007014 2.222520 9.678164 5.791422 6.549248 7.460699 8.334186 7.627384 7.602787 6.110227 5.445930 6.810289 8.069227 8.749432 8.837330 1.800392 0.000000 5.391439 8.472691 4.442736 7.880504 2.881750 7.829650 3.045143 5.462315 6.351480 4.366282 7.111171 4.931574 6.791528 6.415249 6.580230 7.479056 8.613905 8.105915 9.045813 2.157791 5.028238 9.068714 1.105199 7.381393 6.323190 6.789487 5.772233 7.584820 3.208380 9.669155 7.404893 8.294542 9.090730 9.924278 9.295095 9.097830 5.009891 4.708866 6.108338 8.915139 9.783845 9.570609 1.781943 1.789040 0.000000 C16H22N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:23,18,19,21,22,16,15,17,14,20,9,10,12,11,8,13,7,6,5,3,4,2,1/E:(2,3)/CRV:6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45OOOOO1NNC3C3C3C3C3C3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s8;s2s9;s3s9s10;s4s8s11;s1;s6s14;s9;s2s16;s6;s6;s5s7;s3;s4;s20;s14;s14;s15;s15;s16;s7;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3066172 0.1699172 0.1150212 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= 16653 NPrTT= 84804 LenC2= 14051 LenP2D= 43150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.81D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1106.69916527372 -1106.58842147736 0.110743796358 -1106.88497254986 -0.296551072503 -1106.97604278801 -0.091070238147 -1107.04453810926 -0.068495321249 -1107.05100579584 -0.006467686583 -1107.05228137142 -0.001275575577 -1107.05254754287 -0.000266171446 -1107.05257271171 -0.000025168846 -1107.05257489426 -0.000002182546 -1107.05250118076 0.000073713501 -1107.05250132404 -0.000000143285 -1107.05250148937 -0.000000165331 -1107.05250168718 -0.000000197803 -1107.05250172226 -0.000000035085 -1107.05250172336 -0.000000001094 -1107.05250172344 -0.000000000085 -1107.05250172342 0.000000000018 -1107.05250172344 -0.000000000014 -1107.05250172 19 1.101893421919e+03 -6.574832433392e+03 2.371821096943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133217. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 5.34D+02 1.32D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.36D+02 3.80D+00. 135 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.17D+00 6.80D-02. 135 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.13D-04 1.02D-03. 87 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 3.63D-08 2.59D-05. 8 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 5.26D-12 2.90D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 2.22D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.97D-15 Solved reduced A of dimension 637 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.870 -9.040 261.039 -10.487 -0.380 127.573 448.547 -7.466 476.064 -18.676 -0.225 222.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4721.600S 2017-05-13T21:22:13.000+02:00 -18.83133 -18.79463 -18.78920 -18.76980 -18.72531 -14.02806 -13.99474 -9.99757 -9.97168 -9.96835 -9.96580 -9.96216 -9.96211 -9.94932 -9.94632 -9.94244 -9.92414 -9.92332 -9.92041 -9.91593 -9.91384 -9.91246 -9.89720 -1.01711 -0.97282 -0.95532 -0.94761 -0.93559 -0.84962 -0.83898 -0.77878 -0.73141 -0.69928 -0.69034 -0.66837 -0.65737 -0.63890 -0.63846 -0.60525 -0.59377 -0.57752 -0.54453 -0.53466 -0.52282 -0.52011 -0.49440 -0.46847 -0.46571 -0.45268 -0.43987 -0.43198 -0.42437 -0.42207 -0.41380 -0.40514 -0.40188 -0.39737 -0.39473 -0.39136 -0.38782 -0.38724 -0.38181 -0.37233 -0.36322 -0.36059 -0.34906 -0.34762 -0.33758 -0.33601 -0.33186 -0.32660 -0.32351 -0.31410 -0.31037 -0.30277 -0.29827 -0.26887 -0.26751 -0.25709 -0.24634 -0.23016 -0.21718 -0.19602 -0.18646 -0.17518 -0.16411 -0.05165 -0.03824 -0.00233 0.00585 0.01686 0.04099 0.05601 0.06425 0.06862 0.08938 0.09469 0.10080 0.10403 0.10563 0.10986 0.11573 0.11762 0.12341 0.12616 0.13262 0.14081 0.14617 0.15228 0.15541 0.15709 0.16025 0.16252 0.17062 0.17461 0.17676 0.17827 0.18104 0.18453 0.19069 0.19598 0.20080 0.20797 0.21152 0.21615 0.21919 0.22720 0.22869 0.23054 0.24005 0.24499 0.25082 0.25783 0.25803 0.25959 0.26772 0.27267 0.27701 0.28441 0.29054 0.29314 0.30172 0.30293 0.31065 0.31493 0.32216 0.32610 0.32848 0.33273 0.33722 0.34246 0.34563 0.35284 0.36373 0.37324 0.37646 0.38249 0.38418 0.38906 0.39078 0.39366 0.40296 0.41260 0.42133 0.42821 0.44021 0.44375 0.45236 0.46022 0.46926 0.48543 0.49406 0.50468 0.50956 0.52401 0.53684 0.54755 0.57653 0.59234 0.59934 0.60957 0.61525 0.63501 0.64836 0.65391 0.67420 0.68155 0.72307 0.73383 0.74134 0.75847 0.77063 0.78793 0.79728 0.81679 0.82249 0.82941 0.83680 0.85661 0.86180 0.87567 0.87924 0.89441 0.89961 0.91927 0.92155 0.92422 0.93137 0.94351 0.95579 0.96913 0.98613 1.00633 1.00891 1.02353 1.02570 1.03705 1.04397 1.05815 1.06699 1.08082 1.08287 1.09203 1.09787 1.10912 1.11552 1.13023 1.13358 1.13493 1.15294 1.15474 1.16973 1.18251 1.19554 1.21126 1.21262 1.21841 1.22706 1.23024 1.25460 1.26277 1.34578 1.36255 1.37691 1.46043 1.50053 1.67797 1.74309 1.75670 1.80008 1.82535 22.26811 22.41788 22.46381 22.49914 22.51518 22.54760 22.55654 22.56881 22.58570 22.59009 22.61282 22.63870 22.65225 22.69848 22.72017 22.80953 31.51319 31.51501 41.51479 41.54993 41.55567 41.57844 41.58838 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O N 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 -0.299788 -0.252090 -0.265244 -0.295823 -0.262320 -0.090164 -0.436857 0.008865 0.297784 0.237685 0.046824 0.032212 0.138855 -0.272766 -0.363818 -0.358766 -0.187410 -0.613799 -0.614175 0.220611 -0.522501 -0.515058 -0.776600 0.260760 0.213571 0.202038 0.206440 0.262531 0.318000 0.263472 0.226475 0.190025 0.223355 0.225008 0.190436 0.227046 0.224118 0.281605 0.200019 0.223398 0.230135 0.257452 0.252284 0.212398 0.253775 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N N C C C C C C C C C C C C C C C C -0.299788 -0.252090 -0.265244 -0.295823 -0.262320 -0.090164 -0.118857 0.008865 0.297784 0.237685 0.046824 0.032212 0.138855 0.201564 0.044660 -0.096235 0.076062 0.026056 0.028316 0.220611 0.183241 0.195928 -0.058142 0.00000 -9.07834972e-01 -6.91982162e-01 4.67217508e-02 2.69870268e+02 -9.03965164e+00 2.61039187e+02 -1.04868513e+01 -3.80387542e-01 1.27573430e+02 -5.7420 -2.6738 0.0002 0.0007 0.0008 3.7032 24.4395 28.8883 33.4624 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3257 28.7818 33.0968 39.5918 52.3044 65.7795 71.8840 81.7481 90.7693 101.2677 116.9988 127.1913 146.6881 151.5586 173.1919 186.6199 191.6627 201.7839 219.4756 225.4085 226.8071 248.6024 257.7998 285.1440 298.2782 311.7380 312.8213 335.2636 347.3403 379.6896 419.1627 455.7279 471.5022 480.5460 503.7997 534.3394 564.9195 580.4357 587.8501 604.1485 645.3886 674.5846 680.0924 734.9867 749.6116 773.5010 805.9666 820.4070 850.3644 856.6179 871.7016 901.2789 917.8951 935.8251 970.1979 991.0650 997.3304 1027.0637 1034.5218 1036.1982 1038.5092 1065.0896 1083.9099 1088.1793 1093.5098 1104.2689 1113.6008 1117.4025 1133.3959 1138.2317 1156.4423 1161.6737 1164.0207 1216.5139 1239.7602 1248.0641 1267.9206 1288.3937 1302.1485 1321.7799 1343.3778 1356.4967 1383.7781 1389.0172 1411.7085 1418.7266 1421.2870 1437.3738 1443.6859 1448.3818 1450.7716 1457.9554 1461.7100 1462.7673 1467.9295 1469.8108 1475.3255 1477.0420 1477.3330 1481.4220 1486.3203 1493.5012 1497.2763 1529.1178 1589.8107 1609.6828 1637.2737 2852.5180 2861.4014 2884.6185 2985.0290 2985.6448 2993.0631 3005.6578 3020.0720 3028.4480 3033.0762 3078.6995 3084.0976 3086.8897 3091.8410 3094.5547 3102.5237 3115.1318 3129.1235 3131.0502 3231.3211 3268.5158 3510.7131 3.7488 3.5958 2.7303 3.1071 4.3104 3.6880 1.5957 1.6074 2.1612 3.8013 1.2832 2.2649 3.2062 2.5978 3.7428 3.3875 2.7399 2.2016 1.2841 3.1049 3.8702 1.3927 4.5808 4.7342 4.1516 4.5607 4.3715 4.4000 3.4577 3.5666 2.4176 3.8118 5.1061 6.3738 4.7231 6.1575 4.4972 3.0138 5.7279 1.5336 5.1909 8.4449 5.0953 1.7375 4.2495 5.4462 1.5488 2.3220 5.3105 1.4506 6.6799 5.9716 8.4041 6.0607 4.2304 3.6620 2.2191 4.9002 2.1747 1.6271 1.6937 1.6186 3.2876 1.6411 1.8469 1.3060 1.2862 2.5060 1.6928 1.4237 1.3920 1.5427 1.4957 3.3463 1.8063 2.5625 2.5300 1.2513 2.0590 1.6709 6.4953 2.8764 1.2237 1.8239 2.6793 1.3026 1.2727 1.3367 1.1661 1.1129 1.0886 1.0616 1.0599 2.2584 1.0643 1.2088 1.0734 1.0619 1.0662 1.0887 1.0553 1.0869 2.1600 5.3455 9.3917 8.8681 5.8350 1.0567 1.0585 1.0678 1.0315 1.0316 1.0367 1.0625 1.0729 1.0769 1.0851 1.1011 1.0988 1.1008 1.1017 1.0997 1.1023 1.0991 1.1043 1.1050 1.0916 1.1078 1.0751 0.0013 0.0018 0.0018 0.0029 0.0069 0.0094 0.0049 0.0063 0.0105 0.0230 0.0103 0.0216 0.0406 0.0352 0.0661 0.0695 0.0593 0.0528 0.0364 0.0929 0.1173 0.0507 0.1794 0.2268 0.2176 0.2611 0.2520 0.2914 0.2458 0.3029 0.2503 0.4664 0.6688 0.8672 0.7063 1.0358 0.8456 0.5982 1.1662 0.3298 1.2739 2.2642 1.3885 0.5530 1.4069 1.9198 0.5928 0.9208 2.2625 0.6272 2.9906 2.8580 4.1718 3.1273 2.3461 2.1192 1.3005 3.0455 1.3713 1.0293 1.0763 1.0819 2.2757 1.1450 1.3012 0.9383 0.9398 1.8435 1.2812 1.0868 1.0968 1.2266 1.1940 2.9177 1.6357 2.3518 2.3964 1.2238 2.0569 1.7199 6.9063 3.1184 1.3806 2.0733 3.1460 1.5447 1.5148 1.6272 1.4320 1.3756 1.3499 1.3295 1.3342 2.8470 1.3512 1.5386 1.3766 1.3650 1.3711 1.4077 1.3735 1.4284 2.8530 7.3640 13.9858 13.5382 9.2159 5.0658 5.1060 5.2351 5.4152 5.4180 5.4717 5.6554 5.7658 5.8195 5.8814 6.1493 6.1575 6.1802 6.2052 6.2046 6.2513 6.2841 6.3708 6.3827 6.7151 6.9729 7.8072 0.0839 1.1791 0.5831 5.2900 0.3051 6.1508 2.1508 1.1638 0.9701 6.2379 0.2495 2.2344 1.2738 4.6530 3.0213 3.9000 10.9364 5.3589 1.5062 0.8120 2.7673 1.7944 7.0785 4.7925 9.9246 7.5121 6.4411 5.8061 7.1004 0.3799 0.0903 15.1873 5.4802 2.1677 23.6894 10.6725 4.8417 1.2860 10.1677 62.4651 5.9051 0.6531 10.6608 45.7089 2.7474 29.7759 10.3034 13.7870 7.2376 4.5683 16.3417 22.7680 13.0865 21.7111 70.9986 0.7725 54.7392 175.5586 124.6744 31.8055 24.6961 2.8683 54.0970 17.8416 7.1485 1.1120 16.7587 102.9080 14.7817 8.7718 8.7304 18.2584 14.8969 38.8783 13.6509 87.3348 10.8638 2.3837 21.8223 89.3734 98.7106 53.0291 49.6570 14.6289 89.3595 16.9683 7.6268 7.9902 3.3544 73.5636 13.6734 21.2556 32.8051 339.3349 4.6661 48.2012 13.9889 8.0611 13.3738 11.1365 12.1347 14.2895 152.5663 7.1711 18.0679 26.5045 155.9028 67.0749 157.8484 125.5250 71.7737 79.6727 12.2713 38.0503 42.0002 46.3036 22.7262 25.4095 17.6413 57.2165 29.0578 22.0088 23.0606 12.8901 18.6484 15.9256 2.2410 0.2096 43.3354 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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