Gaussian 09 GINC-KIMIK2025 CBGUSER 000264828 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,12,13,10,11,8,9,6,7,14,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s4;s5;s5;s6;s7;s8s10;s9s11;s2s3;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16208.inp" -scrdir="/scratch/" chk=000264828.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264828 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 4 5 4 14 14 6 7 8 9 16 10 17 18 11 19 20 12 21 22 13 23 24 12 25 26 13 27 28 29 30 31 32 15 33 34 35 1.4235 1.4415 1.4722 1.375 1.206 1.5336 1.5312 1.5368 1.5344 1.1217 1.5312 1.1086 1.1103 1.5297 1.1186 1.1053 1.5307 1.1112 1.1066 1.5333 1.1088 1.1075 1.5336 1.107 1.1111 1.5361 1.1095 1.1072 1.1087 1.1075 1.1071 1.1098 1.4937 1.1015 1.1007 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 1 1 1 2 2 6 1 1 1 8 8 9 4 4 4 10 10 17 4 4 4 11 11 19 5 5 5 12 12 21 5 5 5 13 13 23 6 6 6 12 12 25 7 7 7 13 13 27 8 8 8 10 10 29 9 9 9 11 11 31 2 2 3 14 14 14 33 33 34 1 2 4 4 4 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 15 15 15 5 14 2 6 7 6 7 7 8 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 3 15 15 33 34 35 34 35 35 121.206 124.1531 100.7962 117.3926 109.4614 101.5818 110.5108 115.5713 109.6081 114.067 98.4376 114.0028 109.459 110.1314 113.5017 109.3207 107.8144 110.5596 109.3481 105.9873 113.3117 107.8437 109.8734 109.4273 110.6142 105.4309 115.2256 107.4981 109.0892 108.9486 109.5914 106.0814 112.8352 110.4837 108.4004 109.8996 109.7474 105.1793 112.9879 109.201 109.0105 109.388 109.9725 106.0418 113.1109 108.3988 110.3557 108.9609 110.1558 105.5536 112.7678 108.8105 110.1652 109.1142 110.1457 105.569 113.0635 109.267 109.8305 109.0943 109.3825 105.953 124.2065 107.8833 127.8533 110.1028 112.3465 110.8963 107.3132 107.4762 108.5195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 14 14 14 4 4 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 2 2 2 3 3 3 1 1 1 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 4 4 4 5 5 5 4 4 4 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 2 6 7 8 9 16 1 6 7 3 15 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 33 34 35 33 34 35 150.8719 41.6632 -92.6603 -87.7624 41.4387 158.0106 62.983 -175.873 -52.705 15.165 -167.3919 37.0951 -86.8406 158.3739 -71.6619 164.4025 49.617 168.6967 44.7611 -70.0244 74.4073 -46.8708 -161.3009 -175.4532 63.2687 -51.1614 -60.8305 177.8914 63.4613 73.0039 -48.6569 -163.2673 -56.2323 -177.8931 67.4965 179.9258 58.265 -56.3454 40.2159 -83.2573 161.9811 167.1721 43.6989 -71.0627 -69.3494 167.1774 52.4157 -83.6603 154.3626 38.9279 39.5987 -82.3784 162.1869 155.9241 33.947 -81.4877 -58.0448 -178.9928 65.868 62.3385 -58.6094 -173.7487 178.0671 57.1191 -58.0202 -60.1141 178.6794 63.3925 60.7603 -60.4462 -175.7331 176.4224 55.2159 -60.071 -86.7354 151.5648 35.7435 37.0607 -84.6391 159.5396 152.263 30.5632 -85.2581 74.5882 -164.3781 -48.9292 -163.5397 -42.5061 72.9429 -47.4617 73.5719 -170.9791 73.9291 -164.274 -48.7993 -165.4418 -43.645 71.8297 -50.0932 71.7037 -172.8216 106.3042 -13.2396 -134.8769 -76.374 164.0822 42.4449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 8119 LenP2D= 27409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.58D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00431 0.00517 0.00534 0.00678 0.00775 0.00865 0.01288 0.02002 0.02117 0.02635 0.02733 0.03113 0.03292 0.03681 0.04105 0.04143 0.04345 0.04380 0.04491 0.04592 0.04667 0.04757 0.04957 0.05079 0.05299 0.05621 0.05757 0.05842 0.06214 0.06555 0.07421 0.07513 0.07624 0.07992 0.08307 0.08523 0.08569 0.08574 0.08645 0.08697 0.08840 0.08871 0.08922 0.09133 0.09632 0.12097 0.12450 0.12462 0.12624 0.12779 0.15060 0.15751 0.16056 0.16657 0.16663 0.17370 0.18312 0.20404 0.21730 0.22437 0.25189 0.25431 0.26962 0.27756 0.27980 0.28060 0.28213 0.28598 0.29108 0.29242 0.29335 0.29910 0.31452 0.31767 0.32455 0.32500 0.32588 0.32593 0.32650 0.32723 0.32738 0.32833 0.32857 0.32860 0.32912 0.32920 0.33000 0.33089 0.33281 0.33459 0.33495 0.33664 0.34218 0.35197 0.37475 0.43866 0.51423 0.93808 RFO step: Lambda=-3.47166507D-09. 1 2 0.00013725 0.00000003 0.00000002 0.00000002 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 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 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 2.75417 2.81292 2.85602 2.65635 2.35815 2.92161 2.92077 2.92170 2.92473 2.09308 2.92426 2.08741 2.08979 2.92792 2.08343 2.09407 2.92098 2.09264 2.09823 2.93045 2.09129 2.09486 2.92648 2.09339 2.09135 2.93066 2.09358 2.09689 2.09436 2.09677 2.09354 2.09339 2.86853 2.08883 2.08239 2.07907 2.11915 2.13685 1.80092 2.02675 1.92523 1.77641 1.92193 1.99395 1.93195 1.99771 1.74928 2.01067 1.87656 1.87356 2.01442 1.91500 1.84164 1.91335 1.91351 1.85866 2.00329 1.86342 1.89508 1.90977 1.90746 1.88089 2.03326 1.86543 1.88468 1.90320 1.90684 1.86306 1.99178 1.94390 1.85833 1.90477 1.91080 1.84811 1.99052 1.88685 1.90532 1.88995 1.92395 1.86254 2.01813 1.86435 1.93205 1.89543 1.89746 1.84842 2.00018 1.88220 1.92534 1.90027 1.90159 1.84794 1.99063 1.89393 1.91300 1.88438 1.91231 1.86520 2.19912 1.89690 2.18716 1.90506 1.93568 1.91480 1.87742 1.89948 1.93056 2.63852 0.71181 -1.59206 -1.51374 0.79382 2.79246 1.00322 3.11017 -1.05170 0.17998 -2.96017 0.65780 -1.51393 2.77321 -1.28319 2.82826 0.83222 2.92937 0.75764 -1.23840 1.20421 -0.91530 -2.93890 -3.10257 1.06111 -0.96249 -1.11651 3.04717 1.02357 1.22529 -0.90685 -2.90567 -1.07561 3.07543 1.07661 3.11996 0.98783 -1.01100 0.62071 -1.54564 2.73071 2.89007 0.72373 -1.28311 -1.30385 2.81299 0.80615 -1.44772 2.73248 0.71272 0.72487 -1.37811 2.88531 2.75937 0.65639 -1.36337 -0.95336 -3.06471 1.21392 1.14064 -0.97070 -2.97527 -3.08675 1.08508 -0.91948 -0.97787 -3.09693 1.17578 1.13436 -0.98470 -2.99518 -3.11859 1.04554 -0.96494 -1.45738 2.72479 0.69379 0.72981 -1.37121 2.88098 2.74523 0.64422 -1.38678 1.22862 -2.94544 -0.93771 -2.95332 -0.84419 1.16354 -0.92174 1.18739 -3.08807 1.26153 -2.91530 -0.89002 -2.92717 -0.82081 1.20447 -0.92365 1.18271 -3.07520 1.37222 -0.69320 -2.83107 -1.76793 2.44983 0.31196 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00007 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00004 0.00005 0.00002 -0.00005 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 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0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00002 0.00000 0.00004 -0.00005 0.00007 0.00015 0.00005 -0.00009 -0.00009 -0.00010 -0.00008 -0.00013 -0.00008 0.00015 0.00012 -0.00010 -0.00011 -0.00011 -0.00005 -0.00006 -0.00006 -0.00003 -0.00003 -0.00004 0.00004 0.00006 0.00009 0.00003 0.00004 0.00007 -0.00001 0.00001 0.00004 -0.00005 -0.00003 -0.00004 -0.00007 -0.00004 -0.00006 -0.00005 -0.00002 -0.00004 0.00003 0.00002 0.00004 0.00003 0.00001 0.00003 0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00008 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00004 0.00006 0.00006 0.00006 0.00008 0.00005 0.00005 0.00007 0.00006 0.00007 0.00006 0.00006 0.00007 0.00007 0.00004 0.00005 0.00004 -0.00005 -0.00005 -0.00007 -0.00004 -0.00004 -0.00006 -0.00004 -0.00003 -0.00006 -0.00009 -0.00008 -0.00001 -0.00012 -0.00012 -0.00004 0.00003 -0.00002 -0.00006 0.00007 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00005 0.00002 -0.00002 0.00000 0.00006 -0.00006 0.00007 0.00003 -0.00004 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 -0.00005 0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00002 0.00007 -0.00001 0.00001 0.00000 0.00008 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00005 0.00016 0.00022 0.00016 -0.00019 -0.00024 -0.00021 -0.00019 -0.00026 -0.00020 0.00028 0.00026 -0.00013 -0.00015 -0.00014 -0.00007 -0.00009 -0.00008 -0.00009 -0.00011 -0.00011 0.00011 0.00010 0.00015 0.00009 0.00009 0.00014 0.00011 0.00010 0.00015 -0.00003 0.00002 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00004 0.00002 0.00010 0.00008 0.00011 0.00004 0.00002 0.00005 0.00004 0.00002 0.00004 0.00002 0.00003 0.00004 0.00004 0.00005 0.00006 0.00005 0.00006 0.00007 -0.00005 -0.00006 -0.00004 -0.00008 -0.00009 -0.00007 -0.00010 -0.00011 -0.00009 0.00006 0.00006 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00012 0.00015 0.00021 0.00015 0.00017 0.00023 0.00013 0.00016 0.00022 0.00002 0.00002 0.00000 0.00003 0.00004 0.00001 -0.00002 -0.00001 -0.00004 -0.00016 -0.00018 -0.00024 -0.00015 -0.00017 -0.00023 -0.00016 -0.00018 -0.00024 0.00032 0.00032 0.00036 0.00030 0.00030 0.00034 2.75420 2.81290 2.85596 2.65642 2.35813 2.92161 2.92079 2.92174 2.92472 2.09307 2.92426 2.08741 2.08979 2.92790 2.08342 2.09407 2.92101 2.09264 2.09823 2.93044 2.09129 2.09486 2.92647 2.09339 2.09136 2.93063 2.09359 2.09690 2.09436 2.09677 2.09355 2.09340 2.86852 2.08883 2.08240 2.07908 2.11915 2.13684 1.80090 2.02670 1.92525 1.77639 1.92193 1.99400 1.93189 1.99778 1.74931 2.01063 1.87658 1.87354 2.01439 1.91501 1.84163 1.91337 1.91352 1.85866 2.00332 1.86337 1.89510 1.90979 1.90747 1.88086 2.03322 1.86541 1.88475 1.90319 1.90685 1.86306 1.99186 1.94390 1.85829 1.90474 1.91079 1.84812 1.99056 1.88686 1.90533 1.88992 1.92393 1.86252 2.01816 1.86434 1.93204 1.89543 1.89746 1.84841 2.00020 1.88220 1.92535 1.90025 1.90158 1.84793 1.99066 1.89391 1.91302 1.88436 1.91234 1.86514 2.19912 1.89691 2.18716 1.90507 1.93567 1.91484 1.87742 1.89948 1.93051 2.63868 0.71202 -1.59190 -1.51393 0.79358 2.79225 1.00304 3.10991 -1.05190 0.18026 -2.95990 0.65768 -1.51408 2.77307 -1.28326 2.82817 0.83214 2.92928 0.75752 -1.23851 1.20431 -0.91520 -2.93875 -3.10248 1.06119 -0.96235 -1.11640 3.04727 1.02373 1.22526 -0.90682 -2.90567 -1.07565 3.07545 1.07660 3.11995 0.98787 -1.01098 0.62081 -1.54556 2.73082 2.89012 0.72375 -1.28306 -1.30382 2.81300 0.80619 -1.44770 2.73251 0.71276 0.72491 -1.37806 2.88537 2.75942 0.65645 -1.36330 -0.95341 -3.06477 1.21388 1.14056 -0.97080 -2.97534 -3.08685 1.08498 -0.91957 -0.97782 -3.09687 1.17585 1.13435 -0.98471 -2.99517 -3.11860 1.04553 -0.96493 -1.45726 2.72493 0.69400 0.72996 -1.37104 2.88121 2.74537 0.64437 -1.38656 1.22864 -2.94541 -0.93771 -2.95329 -0.84415 1.16355 -0.92176 1.18738 -3.08811 1.26137 -2.91548 -0.89026 -2.92731 -0.82098 1.20424 -0.92381 1.18252 -3.07544 1.37254 -0.69288 -2.83071 -1.76763 2.45013 0.31230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.000641 0.000137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.172772e-09 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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 4 5 4 14 14 6 7 8 9 16 10 17 18 11 19 20 12 21 22 13 23 24 12 25 26 13 27 28 29 30 31 32 15 33 34 35 1.4574 1.4885 1.5113 1.4057 1.2479 1.5461 1.5456 1.5461 1.5477 1.1076 1.5474 1.1046 1.1059 1.5494 1.1025 1.1081 1.5457 1.1074 1.1103 1.5507 1.1067 1.1086 1.5486 1.1078 1.1067 1.5508 1.1079 1.1096 1.1083 1.1096 1.1079 1.1078 1.518 1.1054 1.102 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 1 1 1 2 2 6 1 1 1 8 8 9 4 4 4 10 10 17 4 4 4 11 11 19 5 5 5 12 12 21 5 5 5 13 13 23 6 6 6 12 12 25 7 7 7 13 13 27 8 8 8 10 10 29 9 9 9 11 11 31 2 2 3 14 14 14 33 33 34 1 2 4 4 4 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 15 15 15 5 14 2 6 7 6 7 7 8 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 3 15 15 33 34 35 34 35 35 121.4181 122.4327 103.1851 116.1243 110.3077 101.7807 110.1184 114.2447 110.6925 114.4605 100.2265 115.2029 107.5187 107.3469 115.4178 109.7213 105.5184 109.6267 109.6361 106.4936 114.7803 106.7661 108.5799 109.4218 109.2895 107.7669 116.4972 106.8815 107.9843 109.0453 109.2541 106.7456 114.1204 111.3775 106.4747 109.1352 109.481 105.8892 114.0483 108.1086 109.1669 108.2861 110.2341 106.7156 115.6306 106.8192 110.6981 108.6001 108.7164 105.9069 114.602 107.8422 110.314 108.8773 108.9529 105.879 114.0545 108.5145 109.6067 107.9672 109.5671 106.8679 126.0005 108.6844 125.315 109.1519 110.9064 109.7097 107.568 108.8322 110.6129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 14 14 14 4 4 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 2 2 2 3 3 1 1 1 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 4 4 4 5 5 5 4 4 4 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 2 6 7 8 9 16 1 6 7 3 15 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 33 34 35 33 34 151.1758 40.7835 -91.2185 -86.7309 45.4827 159.9962 57.4804 178.1997 -60.2582 10.3118 -169.6051 37.6893 -86.7417 158.8935 -73.5214 162.0476 47.6828 167.8405 43.4095 -70.9554 68.9959 -52.4427 -168.3864 -177.7644 60.7969 -55.1467 -63.9712 174.5902 58.6465 70.2041 -51.9584 -166.4826 -61.6282 176.2093 61.6852 178.7608 56.5983 -57.9259 35.5639 -88.5585 156.4581 165.5889 41.4666 -73.5168 -74.7053 161.1724 46.189 -82.9483 156.5597 40.8357 41.532 -78.96 165.316 158.1005 37.6085 -78.1155 -54.6235 -175.5949 69.5522 65.354 -55.6173 -170.4702 -176.858 62.1707 -52.6822 -56.0279 -177.441 67.3672 64.9938 -56.4193 -171.6111 -178.6821 59.9048 -55.2869 -83.5018 156.1187 39.7512 41.8148 -78.5647 165.0679 157.2903 36.9109 -79.4566 70.3947 -168.761 -53.727 -169.2127 -48.3684 66.6657 -52.8119 68.0324 -176.9335 72.2802 -167.0345 -50.9943 -167.7144 -47.0291 69.011 -52.9213 67.764 -176.1958 78.6225 -39.7176 -162.2082 -101.2952 140.3647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:15,12,13,10,11,8,9,6,7,14,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s4;s5;s5;s6;s7;s8s10;s9s11;s2s3;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.231345 0.000000 3.038364 2.282503 0.000000 1.423543 1.472176 2.902610 0.000000 1.441469 3.565090 4.417838 2.496127 0.000000 2.527272 2.329302 4.307849 1.533562 3.022736 0.000000 2.413193 2.468107 2.871234 1.531201 3.309822 2.592974 0.000000 2.434433 4.056378 5.382526 3.271453 1.536817 3.215872 4.459312 0.000000 2.497204 4.353064 5.171774 2.958769 1.534365 3.214510 3.219183 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5.250791 2.180365 4.347687 6.102348 7.040769 2.446434 4.192351 5.292573 5.825632 6.281740 1.779793 0.000000 3.069092 4.630864 5.760506 3.170733 2.206521 2.911674 3.470167 2.769062 1.106662 3.396334 2.715101 2.820848 2.180491 5.639696 6.913652 3.073533 2.189210 3.874897 4.218612 4.208084 3.807555 3.036786 0.000000 3.427743 5.539279 6.094322 4.141931 2.144150 4.355194 4.355362 2.931856 1.108551 4.639528 3.513374 3.732598 2.186374 6.247501 7.581560 2.344773 3.855704 5.395309 4.741120 5.314729 3.852598 2.744671 1.767859 0.000000 4.067795 3.780145 6.046040 3.505175 4.218385 2.165038 4.752889 3.526448 4.709162 1.107774 5.264881 2.168395 5.635071 5.117909 5.573983 5.230245 2.625224 2.361953 5.604752 4.884623 3.809214 4.334516 4.095055 5.490359 0.000000 2.919255 2.663056 4.714395 2.731547 3.397512 2.178052 4.247759 2.814120 4.402618 1.106697 5.071546 2.192832 5.270553 3.784956 4.197659 4.212811 3.079967 2.634120 4.814610 4.597901 2.660175 3.837056 4.207234 5.212628 1.776843 0.000000 4.051570 4.655300 4.744153 3.521449 4.378921 4.197812 2.149736 5.701490 3.527913 5.597558 1.107877 5.905530 2.174518 5.120343 6.567798 4.840613 3.766601 4.519094 2.441836 2.486512 6.376152 6.277272 3.697181 4.295854 6.290305 6.103380 0.000000 3.676656 4.295539 5.219219 2.955324 3.752882 2.978076 2.201634 4.731616 2.785973 4.309115 1.109627 4.573132 2.177329 5.204404 6.553525 4.545818 2.233578 3.377083 3.100816 2.486016 5.554044 5.305534 2.443440 3.669179 4.855595 5.043983 1.769893 0.000000 4.125915 4.973958 6.771658 4.390816 3.546167 3.527618 5.721543 2.160396 4.225740 2.176497 5.905856 1.108287 5.614547 6.086887 6.676583 4.311741 3.707318 4.300031 6.409653 6.262818 2.456522 2.484287 3.818820 4.573642 2.413407 2.570448 7.012312 5.646242 0.000000 3.721163 4.796920 6.537903 3.765304 2.959284 2.791599 4.754319 2.193444 2.991551 2.178426 4.574804 1.109564 4.322126 6.016299 6.920628 3.927021 2.457860 3.677499 5.585605 5.293575 3.096464 2.493140 2.272966 3.409608 2.534824 3.099675 5.648028 4.145560 1.769844 0.000000 4.013660 5.631618 5.791532 4.200723 3.498410 4.701771 3.535402 4.773161 2.173281 5.650105 2.166197 5.301827 1.107852 6.191228 7.683221 3.736774 4.066128 5.462915 3.819470 4.336120 5.616743 4.943477 2.625388 2.367082 6.450540 6.258387 2.397683 2.536378 6.330901 4.893384 0.000000 2.827699 4.565374 4.260345 3.348016 2.710232 4.360568 2.815001 4.236943 2.187419 5.255218 2.187007 5.076147 1.107774 4.827608 6.324728 2.665916 4.142411 5.150673 2.677475 3.842819 4.791753 4.616090 3.084265 2.652549 6.231343 5.563692 2.565830 3.093863 6.110736 5.048465 1.779526 0.000000 4.197791 2.783534 3.051865 4.139564 5.490091 4.880310 5.105440 5.655407 6.726812 4.854408 6.537538 5.858663 6.914006 2.151042 1.105362 5.719793 5.943728 4.865752 4.888684 5.291375 5.011591 6.676345 7.024925 7.590170 5.451347 3.904861 7.194808 7.039909 6.270514 6.779111 8.017975 6.623730 0.000000 4.657503 2.510128 3.262102 4.015290 6.053053 4.562679 4.711319 6.332881 7.003764 4.886570 6.236468 6.202460 6.996254 2.170785 1.101954 6.515120 5.599590 4.160978 4.646766 4.516993 5.941770 7.430320 7.113760 8.007274 5.272245 4.155212 6.782550 6.604721 6.720902 6.951931 8.060342 6.872773 1.780854 0.000000 4.941635 3.308289 2.629858 4.674008 6.386810 5.663122 5.132549 6.901047 7.414033 6.062262 6.644737 7.152226 7.223276 2.154322 1.100194 6.561239 6.641366 5.484920 4.669469 5.132154 6.401918 7.935274 7.775914 8.334713 6.666928 5.282145 7.049081 7.269061 7.729374 7.944347 8.275812 6.823389 1.793703 1.810624 0.000000 0.8145193 0.5067168 0.4016307 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 8093 LenP2D= 27170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.73D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -693.646326113177 -693.784014521366 -0.137688408189 -693.919131748137 -0.135117226771 -692.840187641847 1.078944106290 -693.906012185561 -1.065824543714 -694.035491473530 -0.129479287969 -694.036347233927 -0.000855760397 -694.036606493471 -0.000259259544 -694.036636234943 -0.000029741472 -694.036639273723 -0.000003038780 -694.037071090545 -0.000431816822 -694.037072510371 -0.000001419827 -694.037072100249 0.000000410123 -694.037072609930 -0.000000509681 -694.037072619908 -0.000000009978 -694.037072621285 -0.000000001377 -694.037072621379 -0.000000000094 -694.037072621410 -0.000000000031 -694.037072621 18 6.913106631737e+02 -3.916118535742e+03 1.382771660221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.16198080e-01 -5.36622638e-01 5.37469549e-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 8 8 8 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 0.008781505 0.000347700 -0.008609864 -0.001952372 -0.020756765 0.017579376 0.016231326 0.057854002 -0.033943004 0.014840905 0.005676535 0.009828369 -0.011398868 -0.001340661 -0.017727082 -0.004003049 0.004442247 0.010172299 0.009963696 0.012158550 -0.001297903 -0.003465666 -0.005116752 -0.010701904 -0.008484831 -0.000228099 -0.002820011 0.002387641 -0.008289774 0.002581190 0.000393777 0.008793865 0.005271308 -0.005034620 -0.007317297 0.000094578 -0.003778015 0.009032162 -0.001909215 -0.004990175 -0.041175393 0.023474659 0.014026064 -0.012851131 -0.000146148 -0.010350998 -0.002297948 0.006338929 0.002135298 -0.004033651 0.000604059 0.000749693 0.002942750 -0.004271155 -0.007064051 -0.005948585 0.006673370 -0.000884346 -0.001393413 0.003332139 -0.001040806 0.001831669 0.000883135 -0.002183689 0.001162652 -0.000796070 -0.000256865 0.003093307 -0.002808758 0.000695700 -0.001551429 -0.002177989 -0.000864345 0.000821671 0.000894442 -0.001884202 0.000743320 0.001690431 0.001111356 -0.001293322 -0.000476925 -0.002567596 0.000873573 0.000241693 0.000220579 0.000352314 -0.001309089 -0.000381610 -0.000847639 0.001692642 -0.000530139 0.000017083 0.001271241 -0.000299886 -0.000428219 0.000884921 -0.000063304 0.000461870 -0.003205942 -0.002177781 0.001773194 0.000225043 0.002119675 0.002491615 -0.001532764 0.057854002 0.010006370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.051164214283 -694.051172362911 -0.000008148628 -694.051172343608 0.000000019303 -694.051172372514 -0.000000028906 -694.051172375001 -0.000000002487 -694.051172375853 -0.000000000853 -694.051172375902 -0.000000000048 -694.051172375904 -0.000000000002 -694.051172376 8 6.905775063734e+02 -3.874406943545e+03 1.362444033639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786879 -18.752335 -18.745992 -10.019246 -10.006006 -9.948375 -9.897155 -9.895869 -9.895814 -9.894404 -9.893141 -9.892244 -9.891758 -9.891011 -9.885905 -0.991634 -0.936832 -0.902388 -0.733320 -0.729273 -0.717549 -0.672443 -0.651907 -0.631203 -0.593486 -0.574644 -0.531653 -0.513529 -0.505762 -0.452681 -0.441645 -0.430429 -0.422698 -0.412058 -0.403994 -0.400201 -0.386088 -0.378460 -0.369408 -0.357513 -0.354160 -0.351446 -0.346108 -0.342146 -0.328261 -0.318721 -0.316779 -0.300118 -0.294470 -0.292768 -0.284742 -0.277527 -0.271567 -0.267198 -0.247792 -0.243604 -0.209699 -0.198714 -0.033483 0.052008 0.064727 0.079628 0.081980 0.098745 0.102655 0.107905 0.114444 0.123357 0.128047 0.138688 0.142936 0.145195 0.149590 0.151365 0.155760 0.163568 0.169393 0.170957 0.175302 0.181715 0.182422 0.184462 0.186404 0.194821 0.202107 0.213770 0.217219 0.218359 0.232456 0.241971 0.246773 0.253240 0.254759 0.261930 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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 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13234 0.85936 0.93820 0.92868 1.03415 1.35647 1.03493 0.27025 0.47326 0.24643 1.13241 0.85924 0.94696 0.91758 1.00078 1.21728 1.19596 0.19779 0.42757 0.41294 1.13253 0.85915 0.97639 0.85790 1.26422 1.06424 1.04896 0.42949 0.26136 0.34340 1.17470 0.81379 0.76720 0.45999 0.72034 0.90596 0.77583 -0.03191 0.02337 -0.01065 1.17451 0.81400 0.74622 0.56107 0.69899 0.90311 0.92044 0.06319 0.05217 0.11385 1.17426 0.81409 0.72417 0.65151 0.91805 0.87302 0.88515 0.17136 0.08987 0.18532 1.17425 0.81415 0.72290 0.64828 0.89406 0.84928 0.93598 0.13748 0.09723 0.17987 1.17430 0.81419 0.72569 0.63236 0.91443 0.86619 0.87980 0.14864 0.09924 0.14249 1.17429 0.81419 0.72355 0.63270 0.88729 0.86507 0.91160 0.18271 0.08069 0.17959 1.17429 0.81423 0.72227 0.64652 0.88598 0.86646 0.90483 0.10798 0.12615 0.12930 1.17431 0.81423 0.72256 0.63788 0.86957 0.90383 0.87724 0.09387 0.17339 0.14390 1.17431 0.81425 0.72362 0.62659 0.87699 0.90816 0.86695 0.14416 0.17868 0.08861 1.17430 0.81425 0.72164 0.64909 0.89463 0.87101 0.88773 0.11323 0.11628 0.12629 1.17470 0.81403 0.81305 0.22500 0.81864 0.85818 0.74182 0.06346 0.06369 0.12235 1.17418 0.81431 0.72704 0.71954 0.89818 0.90216 0.94139 0.18205 0.19093 0.21828 0.51858 0.26833 0.51532 0.27998 0.51094 0.26000 0.50673 0.21956 0.51168 0.29471 0.51212 0.27109 0.51173 0.30702 0.51644 0.27930 0.51326 0.27574 0.51477 0.29139 0.51070 0.26622 0.51378 0.28139 0.51531 0.29052 0.51438 0.28405 0.51511 0.29074 0.51500 0.29307 0.51148 0.27151 0.50282 0.25076 0.50517 0.25175 0.50582 0.25352 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 O O O 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 -0.274065 -0.308517 -0.237641 0.401370 -0.047557 -0.486814 -0.453489 -0.397331 -0.451685 -0.378003 -0.410766 -0.402317 -0.368428 0.305084 -0.768064 0.213089 0.204703 0.229067 0.273708 0.193604 0.216784 0.181252 0.204258 0.211000 0.193836 0.223082 0.204833 0.194171 0.201563 0.194152 0.191935 0.217014 0.246427 0.243076 0.240667 0.00000 -9.97237841e-01 -5.00181833e-01 6.73900366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5347 -1.2713 1.7129 3.3129 -87.4770 -89.2036 -90.9222 -6.7634 4.6131 3.1553 1.7239 -0.0027 -1.7212 -6.7634 4.6131 3.1553 15.0439 -22.4121 -23.5321 -2.8109 -29.7655 -4.3187 -6.4940 -10.7847 -7.3950 9.3824 -2166.9445 -1326.3841 -591.1756 -34.9005 23.3236 45.0707 -6.7643 7.7569 -18.8279 -607.1641 -483.0255 -324.2586 16.5939 1.0854 7.6865 0 -694.0511724 2.395E-9 9.251E-6 1.2816871,-0.0019953,-1.2796918,-5.0284443,3.4297091,2.3459059 C01 [X(C12H20O3)] -0.9972378 -0.5001818 0.6739004 @ -0.000004515 -0.000018593 -0.000000409 -0.000016709 -0.000000280 0.000027746 -0.000001129 -0.000006531 0.000002887 -0.000004531 0.000012314 -0.000004502 0.000008528 0.000003187 -0.000000152 0.000001661 0.000002288 0.000003369 -0.000009746 0.000013381 -0.000003962 -0.000003388 -0.000013816 -0.000000960 0.000000789 -0.000007008 -0.000008994 0.000002025 0.000007470 0.000007393 -0.000002756 0.000003179 -0.000019252 0.000007952 -0.000005834 0.000013214 -0.000002751 -0.000013361 -0.000001664 0.000020498 0.000014966 -0.000022288 -0.000009455 0.000006846 -0.000008863 -0.000002391 -0.000012494 0.000001572 0.000001543 0.000006921 0.000001605 0.000002152 0.000012964 0.000002849 -0.000003770 -0.000000955 -0.000009472 -0.000000674 0.000014322 -0.000007266 0.000005352 -0.000010773 0.000009207 0.000003150 -0.000017447 0.000006405 -0.000001135 -0.000002314 -0.000003834 -0.000001643 -0.000013480 -0.000008470 0.000004521 0.000005234 0.000012055 0.000005899 -0.000000810 0.000010870 -0.000007625 0.000005306 -0.000016533 -0.000006161 0.000005641 -0.000007631 0.000006320 -0.000006191 0.000015338 0.000002702 -0.000002972 0.000007532 -0.000008651 -0.000002859 -0.000015860 -0.000007019 -0.000002524 -0.000016039 0.000005946 0.000003995 0.000013326 0.000006068 0.000013181 0.000011626 0.000008944 0.000007046 0.000009158 192.12659999999994 AuxInfo=1/0/N:15,12,13,10,11,8,9,6,7,14,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s4;s5;s5;s6;s7;s8s10;s9s11;s2s3;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000264828 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,12,13,10,11,8,9,6,7,14,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s4;s5;s5;s6;s7;s8s10;s9s11;s2s3;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17038.inp" -scrdir="/scratch/" chk=000264828-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 000264828 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000612 0.000156 0.068844 0.017869 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.527250e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.3342609183 190 440 190 58 58 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 35 35 35 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 0 192.12659999999994 AuxInfo=1/0/N:15,12,13,10,11,8,9,6,7,14,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s4;s5;s5;s6;s7;s8s10;s9s11;s2s3;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326615 0.000000 3.002113 2.365428 0.000000 1.457442 1.511340 2.968705 0.000000 1.488534 3.701476 4.416453 2.569368 0.000000 2.549263 2.372454 4.409531 1.546051 3.059807 0.000000 2.465084 2.505990 3.052078 1.545605 3.385989 2.596471 0.000000 2.496514 4.213621 5.394573 3.353124 1.546099 3.256852 4.533591 0.000000 2.553225 4.509212 5.215408 3.069463 1.547700 3.328546 3.300439 2.612223 0.000000 2.984123 3.051828 5.165855 2.615075 3.164730 1.547449 3.985488 2.603952 3.822332 0.000000 3.124628 3.918269 4.384279 2.607099 3.387355 3.199046 1.549390 4.634744 2.601994 4.533142 0.000000 3.189821 4.186828 5.937017 3.397447 2.629091 2.597296 4.655697 1.545716 3.226969 1.548625 4.798645 0.000000 2.923447 4.558292 4.782206 3.142943 2.600330 3.801815 2.623833 3.982430 1.550725 4.759094 1.550839 4.548444 0.000000 2.891177 1.405678 1.247880 2.557109 4.374104 3.734785 3.102871 5.057320 5.288985 4.345935 4.581691 5.336729 5.120427 0.000000 4.159830 2.376398 2.459963 3.821883 5.584179 4.675151 4.516357 5.977939 6.638004 4.987437 6.027648 6.118230 6.602060 1.517962 0.000000 2.006976 4.314883 4.496843 3.355670 1.107610 4.098379 4.008516 2.155966 2.155088 4.157358 3.992221 3.542789 2.939367 4.681696 5.881395 0.000000 3.032363 3.340411 5.129702 2.182433 3.132825 1.104612 2.731014 3.424594 2.879667 2.182445 2.765106 2.716576 3.348114 4.632876 5.696806 4.213290 0.000000 3.408499 2.413760 4.595600 2.127929 4.127537 1.105866 2.876636 4.311989 4.345027 2.183498 3.681077 3.510189 4.601530 3.777776 4.515933 5.130545 1.771080 0.000000 2.614947 2.710612 2.306957 2.141848 3.689823 3.508144 1.102501 4.980952 3.785887 4.750544 2.179941 5.367764 2.918110 2.769921 4.248757 4.032198 3.767184 3.792454 0.000000 3.400862 2.694954 3.457326 2.169861 4.379206 2.822854 1.108132 5.372066 4.243536 4.320036 2.182409 5.238690 3.557871 3.329629 4.549591 5.076716 2.979659 2.665690 1.785796 0.000000 2.640627 4.127529 5.178558 3.636674 2.147342 3.727208 4.961509 1.107378 3.525558 2.888567 5.334530 2.175461 4.739657 4.784054 5.506365 2.418878 4.165047 4.679894 5.254178 5.784289 0.000000 3.427227 5.305769 6.340529 4.361126 2.164104 4.221712 5.397225 1.110337 2.857546 3.545216 5.250790 2.180366 4.347686 6.102348 7.040769 2.446434 4.192352 5.292572 5.825631 6.281740 1.779793 0.000000 3.069092 4.630864 5.760506 3.170732 2.206521 2.911673 3.470167 2.769062 1.106662 3.396334 2.715101 2.820847 2.180491 5.639696 6.913652 3.073534 2.189210 3.874896 4.218612 4.208083 3.807555 3.036786 0.000000 3.427744 5.539278 6.094322 4.141931 2.144150 4.355193 4.355362 2.931857 1.108552 4.639529 3.513373 3.732598 2.186373 6.247502 7.581560 2.344774 3.855704 5.395308 4.741120 5.314729 3.852598 2.744671 1.767859 0.000000 4.067795 3.780144 6.046039 3.505175 4.218385 2.165037 4.752890 3.526448 4.709162 1.107773 5.264881 2.168394 5.635071 5.117909 5.573982 5.230245 2.625224 2.361952 5.604751 4.884623 3.809214 4.334516 4.095055 5.490359 0.000000 2.919255 2.663056 4.714395 2.731548 3.397512 2.178052 4.247759 2.814120 4.402617 1.106696 5.071546 2.192832 5.270553 3.784956 4.197659 4.212812 3.079967 2.634119 4.814610 4.597901 2.660174 3.837056 4.207234 5.212628 1.776842 0.000000 4.051570 4.655300 4.744152 3.521448 4.378921 4.197812 2.149735 5.701490 3.527913 5.597558 1.107876 5.905529 2.174519 5.120342 6.567797 4.840612 3.766601 4.519093 2.441836 2.486511 6.376151 6.277271 3.697180 4.295853 6.290305 6.103380 0.000000 3.676656 4.295539 5.219219 2.955323 3.752882 2.978076 2.201634 4.731616 2.785972 4.309115 1.109627 4.573132 2.177329 5.204403 6.553524 4.545818 2.233578 3.377083 3.100816 2.486016 5.554043 5.305533 2.443440 3.669178 4.855595 5.043983 1.769892 0.000000 4.125915 4.973958 6.771658 4.390816 3.546167 3.527618 5.721543 2.160396 4.225740 2.176498 5.905857 1.108287 5.614547 6.086888 6.676583 4.311742 3.707318 4.300030 6.409653 6.262818 2.456522 2.484288 3.818820 4.573642 2.413407 2.570448 7.012312 5.646242 0.000000 3.721163 4.796920 6.537903 3.765304 2.959284 2.791598 4.754320 2.193444 2.991551 2.178427 4.574804 1.109564 4.322126 6.016299 6.920628 3.927022 2.457860 3.677498 5.585605 5.293574 3.096464 2.493140 2.272966 3.409609 2.534824 3.099675 5.648027 4.145560 1.769844 0.000000 4.013661 5.631618 5.791532 4.200723 3.498410 4.701771 3.535403 4.773161 2.173281 5.650105 2.166197 5.301827 1.107852 6.191228 7.683221 3.736774 4.066129 5.462915 3.819470 4.336120 5.616743 4.943476 2.625388 2.367081 6.450541 6.258387 2.397683 2.536378 6.330901 4.893384 0.000000 2.827700 4.565374 4.260345 3.348015 2.710233 4.360569 2.815001 4.236944 2.187420 5.255218 2.187007 5.076147 1.107774 4.827608 6.324728 2.665916 4.142412 5.150673 2.677475 3.842819 4.791753 4.616090 3.084265 2.652549 6.231344 5.563692 2.565830 3.093863 6.110737 5.048465 1.779526 0.000000 4.197791 2.783534 3.051865 4.139564 5.490091 4.880311 5.105440 5.655407 6.726811 4.854409 6.537539 5.858663 6.914006 2.151042 1.105362 5.719794 5.943729 4.865752 4.888683 5.291374 5.011591 6.676345 7.024925 7.590170 5.451347 3.904862 7.194807 7.039908 6.270514 6.779111 8.017975 6.623730 0.000000 4.657503 2.510128 3.262102 4.015291 6.053054 4.562680 4.711319 6.332882 7.003764 4.886571 6.236469 6.202460 6.996254 2.170785 1.101954 6.515120 5.599591 4.160979 4.646766 4.516993 5.941770 7.430320 7.113760 8.007275 5.272245 4.155213 6.782550 6.604721 6.720903 6.951932 8.060342 6.872773 1.780854 0.000000 4.941635 3.308290 2.629858 4.674009 6.386810 5.663123 5.132549 6.901048 7.414033 6.062262 6.644738 7.152226 7.223277 2.154322 1.100195 6.561239 6.641367 5.484920 4.669470 5.132154 6.401918 7.935274 7.775914 8.334713 6.666928 5.282146 7.049082 7.269061 7.729375 7.944347 8.275812 6.823390 1.793703 1.810624 0.000000 C12H20O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,12,13,10,11,8,9,6,7,14,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s4;s5;s5;s6;s7;s8s10;s9s11;s2s3;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8145193 0.5067169 0.4016307 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= 8515 NPrTT= 42570 LenC2= 8093 LenP2D= 27170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.73D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -693.663980100241 -693.793762111108 -0.129782010867 -693.870626850714 -0.076864739607 -693.195258091811 0.675368758903 -693.987562616017 -0.792304524206 -694.034370660261 -0.046808044244 -694.050221785395 -0.015851125134 -694.050794071816 -0.000572286420 -694.050837034752 -0.000042962936 -694.050842769764 -0.000005735012 -694.051136204040 -0.000293434276 -694.051137312378 -0.000001108338 -694.051136969591 0.000000342787 -694.051137377843 -0.000000408251 -694.051137390086 -0.000000012244 -694.051137390902 -0.000000000816 -694.051137390989 -0.000000000087 -694.051137391003 -0.000000000014 -694.051137391 18 6.905776618938e+02 -3.874407343380e+03 1.362444283176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123614. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.66D-15 1.00D-09 XBig12= 1.25D+02 2.83D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 5.88D+01 2.57D+00. 105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 1.15D-01 3.55D-02. 105 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 3.52D-05 5.15D-04. 51 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 2.04D-09 6.17D-06. 3 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 1.32D-13 2.61D-08. 1 vectors produced by pass 6 Test12= 7.66D-15 1.00D-09 XBig12= 1.58D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 475 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.504 -1.799 134.679 1.786 -1.885 117.521 218.054 0.418 214.176 -4.751 -17.443 209.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2414.800S Mon Mar 5 23:08:42 2018 -18.78686 -18.75235 -18.74598 -10.01923 -10.00599 -9.94839 -9.89715 -9.89589 -9.89581 -9.89439 -9.89314 -9.89226 -9.89176 -9.89101 -9.88588 -0.99162 -0.93683 -0.90238 -0.73331 -0.72927 -0.71755 -0.67244 -0.65190 -0.63120 -0.59349 -0.57464 -0.53165 -0.51353 -0.50576 -0.45268 -0.44165 -0.43043 -0.42269 -0.41206 -0.40400 -0.40020 -0.38608 -0.37846 -0.36940 -0.35751 -0.35415 -0.35144 -0.34611 -0.34214 -0.32826 -0.31872 -0.31677 -0.30012 -0.29447 -0.29277 -0.28474 -0.27753 -0.27157 -0.26720 -0.24779 -0.24360 -0.20970 -0.19872 -0.03348 0.05203 0.06472 0.07963 0.08198 0.09874 0.10266 0.10790 0.11445 0.12336 0.12804 0.13869 0.14294 0.14519 0.14959 0.15136 0.15576 0.16357 0.16940 0.17096 0.17531 0.18172 0.18242 0.18447 0.18641 0.19483 0.20212 0.21377 0.21722 0.21835 0.23246 0.24197 0.24677 0.25324 0.25477 0.26194 0.27012 0.27524 0.28593 0.29700 0.30036 0.31082 0.31961 0.32569 0.32737 0.35066 0.35350 0.36467 0.38179 0.38445 0.39081 0.39909 0.41164 0.41285 0.41663 0.43125 0.43510 0.45084 0.45930 0.48478 0.49142 0.50592 0.51276 0.52062 0.53194 0.56163 0.58609 0.58995 0.59800 0.62682 0.62933 0.65516 0.70724 0.72876 0.73967 0.77841 0.78596 0.85260 0.86311 0.86884 0.87576 0.88679 0.92026 0.93694 0.94056 0.96262 0.99405 1.01188 1.01412 1.02982 1.03936 1.04781 1.07686 1.08763 1.09929 1.10903 1.11178 1.14508 1.14590 1.15804 1.16709 1.18000 1.19479 1.22676 1.23163 1.25865 1.26592 1.30970 1.32966 1.39886 1.41822 1.42072 1.46817 1.50132 1.67097 1.75404 1.86783 22.38715 22.44808 22.51688 22.54708 22.58449 22.61952 22.63415 22.65675 22.67391 22.67730 22.69059 22.70704 41.54032 41.57084 41.60632 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 O O O 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 -0.273988 -0.308511 -0.237649 0.401515 -0.047666 -0.486713 -0.453200 -0.397455 -0.451977 -0.378270 -0.410873 -0.402152 -0.368604 0.305058 -0.767911 0.213165 0.204663 0.229023 0.273603 0.193514 0.216832 0.181268 0.204389 0.211051 0.193845 0.223151 0.204809 0.194195 0.201537 0.194143 0.192024 0.217122 0.246400 0.243036 0.240626 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 O O O C C C C C C C C C C C C -0.273988 -0.308511 -0.237649 0.401515 0.165499 -0.053027 0.013918 0.000645 -0.036537 0.038726 -0.011868 -0.006472 0.040542 0.305058 -0.037850 0.00000 -9.41838980e-01 -5.78542034e-01 6.90964787e-01 1.46503983e+02 -1.79850478e+00 1.34678615e+02 1.78632188e+00 -1.88534496e+00 1.17521170e+02 -13.5237 -0.0008 -0.0007 -0.0006 14.2654 18.7682 58.0150 73.8205 84.4501 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.0033 73.7907 84.4160 90.2613 152.9320 167.0429 175.6799 207.8855 252.1522 276.8547 282.3583 303.6058 328.0826 343.3768 370.1112 400.9326 406.8022 434.5453 479.1082 525.9171 546.4652 564.0083 603.5650 645.3826 666.3332 730.2575 767.1353 790.9975 811.2314 835.5928 856.0132 867.7284 890.0506 908.1518 930.4547 964.5672 981.0583 982.1332 1003.1360 1009.2119 1021.2298 1039.1035 1054.8886 1085.3694 1103.8375 1120.2370 1127.6559 1131.2642 1178.7364 1182.1501 1187.5333 1212.8959 1226.2502 1250.8599 1261.4130 1275.0814 1285.7405 1304.1922 1336.4045 1341.5445 1344.9285 1347.1633 1350.2922 1351.6895 1354.9344 1362.7137 1371.2270 1377.9269 1448.3607 1452.6436 1453.0328 1454.3105 1455.6414 1466.2279 1467.8916 1469.9702 1476.1132 1484.4637 1656.7392 2962.8077 2966.2915 2971.3751 2975.7684 2985.1064 2985.5906 2994.5409 3002.0253 3003.9724 3007.5134 3017.7219 3023.4576 3034.3818 3035.1478 3043.9863 3047.3074 3064.6550 3082.4727 3096.5814 3137.4546 1.8188 1.6661 4.2714 3.3760 2.6388 3.0949 3.5429 2.7058 3.7842 2.7265 3.2785 3.2047 2.6914 2.1467 2.2121 3.4594 2.7855 2.6477 1.9529 2.0245 2.8538 3.2130 2.9455 5.1319 2.6740 3.4487 2.2022 2.4884 2.4447 1.6545 2.1126 1.7320 4.1029 2.2709 2.2275 2.7813 2.1250 2.1477 2.0323 1.9849 2.1328 1.6636 2.0309 2.0419 1.9981 1.8996 2.0592 2.1291 1.5343 2.6510 1.4196 1.7926 1.3774 1.2490 1.2418 1.3274 1.3212 1.2302 1.3775 1.4530 1.4285 1.4500 1.4600 1.3636 1.4070 1.3131 1.3964 1.2380 1.0839 1.0799 1.0615 1.0517 1.0866 1.0809 1.0844 1.0889 1.0848 1.0817 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